diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index e362dfc06f..9b5386ee5b 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -387,85 +387,80 @@ def write_input_file(self) -> None: with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: f.write(Template(input_template).render(**input_dict)) def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, int, int): - """ - Generates the angles for a Q-Chem scan. The scan is split into two parts, one from start_angle to 180, and one from -180 to end_angle. - - Parameters - ---------- - start_angle : int - The starting angle for the scan - step : int - The step size for the scan - - Returns - ------- - scan1_start : int - The starting angle for the first part of the scan - scan1_end : int - The ending angle for the first part of the scan - scan2_start : int - The starting angle for the second part of the scan - scan2_end : int - The ending angle for the second part of the scan - """ - - # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range - if start_angle > 180: - start_angle = start_angle - 360 - - - # This sets the end angle but does not take into account the limit of -180 to 180 - end_angle = start_angle - step - - # This function wraps the scan2_start within the range of -180 to 180 - wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 - - # This function converts the angles to be within the range of -180 to 180 - convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) - - # This converts the angles to be within the range of -180 to 180 - start_angle = convert_angle(start_angle) - end_angle = convert_angle(end_angle) + """Generates angles for a Q-Chem dihedral scan, split into two segments. + + This function computes the angles for a Q-Chem dihedral scan. The scan is + divided into two parts: one spanning from the start_angle to 180 degrees, + and the other from -180 degrees to the calculated end_angle based on the + step size. + + Args: + start_angle (int): The initial angle for the scan. + step (int): The incremental step size for the scan. + + Returns: + tuple of int: A tuple containing the start and end angles for both + scan segments. It includes scan1_start, scan1_end, + scan2_start, and scan2_end. + """ + + # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range + if start_angle > 180: + start_angle = start_angle - 360 + + + # This sets the end angle but does not take into account the limit of -180 to 180 + end_angle = start_angle - step + + # This function wraps the scan2_start within the range of -180 to 180 + wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + # This converts the angles to be within the range of -180 to 180 + start_angle = convert_angle(start_angle) + end_angle = convert_angle(end_angle) + + if start_angle == 0 and end_angle == 0: + scan1_start = start_angle + scan1_end = 180 + scan2_start = -180 + scan2_end = end_angle + elif start_angle == 180: + # This is a special case because the scan will be from 180 to 180 + # This is not allowed in Q-Chem so we split it into two scans + # Arguably this could be done in one scan but it is easier to do it this way + # We will need to find the starting angle that when added by the step size will be 180 + target_sum = 180 + quotient = target_sum // step + starting_number = target_sum - (quotient * step) + scan1_start = starting_number + scan1_end = 180 + scan2_start = -180 + scan2_end = scan1_start - step + elif start_angle <= end_angle: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = convert_angle(scan1_end) + scan2_end = end_angle + elif (start_angle + step) > 180: + # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size + scan1_end = start_angle + scan1_start = wrap_within_range(scan1_end, step) + scan2_start = 0 + scan2_end = 0 + else: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = wrap_within_range(scan1_end, step) + scan2_end = end_angle - if start_angle == 0 and end_angle == 0: - scan1_start = start_angle - scan1_end = 180 - scan2_start = -180 - scan2_end = end_angle - elif start_angle == 180: - # This is a special case because the scan will be from 180 to 180 - # This is not allowed in Q-Chem so we split it into two scans - # Arguably this could be done in one scan but it is easier to do it this way - # We will need to find the starting angle that when added by the step size will be 180 - target_sum = 180 - quotient = target_sum // step - starting_number = target_sum - (quotient * step) - scan1_start = starting_number - scan1_end = 180 - scan2_start = -180 - scan2_end = scan1_start - step - elif start_angle <= end_angle: - scan1_start = start_angle - scan1_end = start_angle + (step * ((180 - start_angle)//step)) - scan2_start = convert_angle(scan1_end) - scan2_end = end_angle - elif (start_angle + step) > 180: - # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size - scan1_end = start_angle - scan1_start = wrap_within_range(scan1_end, step) - scan2_start = 0 - scan2_end = 0 - else: - scan1_start = start_angle - scan1_end = start_angle + (step * ((180 - start_angle)//step)) - scan2_start = wrap_within_range(scan1_end, step) - scan2_end = end_angle - - if scan2_start == scan2_end: - scan2_start = 0 - scan2_end = 0 - - return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) + if scan2_start == scan2_end: + scan2_start = 0 + scan2_end = 0 + + return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) def generate_scan_angles(self, req_angle: int, step: int) -> (int, int): diff --git a/arc/level_test.py b/arc/level_test.py index 3b48326476..312ebcc16c 100644 --- a/arc/level_test.py +++ b/arc/level_test.py @@ -70,11 +70,18 @@ def test_deduce_software_irc_with_both(self): self.assertEqual(level.software, 'gaussian') # gaussian is also available @patch('arc.level.supported_ess', new=['qchem']) - def test_deduce_software_irc_with_only_gaussian(self): + def test_deduce_software_irc_with_only_qchem(self): """Test deducing software for IRC job when only gaussian is supported.""" level = Level(method='B3LYP', basis='6-311g+(d,f)') level.deduce_software(job_type='irc') self.assertEqual(level.software, 'qchem') # Only qchem is available + + @patch('arc.level.supported_ess', new=['gaussian']) + def test_deduce_software_irc_with_only_gaussian(self): + """Test deducing software for IRC job when only qchem is supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'gaussian') @patch('arc.level.supported_ess', new=[]) def test_deduce_software_value_errors(self): diff --git a/arc/parser.py b/arc/parser.py index cb84cd72e3..06c6b98507 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -149,7 +149,7 @@ def parse_frequencies(path: str, def parse_normal_mode_displacement(path: str, software: Optional[str] = None, - raise_error: bool = False, # TODO: Why is this true? What is it supposed to do? + raise_error: bool = False, ) -> Tuple[np.ndarray, np.ndarray]: """ Parse frequencies and normal mode displacement. diff --git a/arc/parser_test.py b/arc/parser_test.py index e94217609f..7dc7db1658 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -244,6 +244,23 @@ def test_parse_normal_mode_displacement(self): [-0.16184923713199378, -0.3376354950974596, 0.787886990928027]], np.float64) np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_4_0) + # QChem + path = os.path.join(ARC_PATH, 'arc', 'testing', 'normal_mode', 'HO2', 'qchem-freq.out') + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, software='qchem', raise_error=False) + print(freqs) + expected_freqs = np.array([1164.75, 1431.41, 3582.24], np.float64) + np.testing.assert_allclose(freqs, expected_freqs, rtol=1e-5, atol=1e-8) + expected_normal_modes_disp_3 = np.array([[[-0.584, 0.091, -0. ], + [ 0.612, -0.107, 0. ], + [-0.448, 0.253, 0. ]], + [[-0.065, -0.039, -0. ], + [ 0.005, 0.057, 0. ], + [ 0.951, -0.294, -0. ]], + [[-0.001, 0.001, 0. ], + [-0.021, -0.06 , -0. ], + [ 0.348, 0.935, 0. ]]]) + np.testing.assert_allclose(normal_modes_disp, expected_normal_modes_disp_3, rtol=1e-5, atol=1e-8) + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'CH3C(O)O.gjf') @@ -428,6 +445,12 @@ def test_parse_1d_scan_coords(self): 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + path_5 = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'qchem-pes.out') + traj_5 = parser.parse_1d_scan_coords(path_5) + self.assertEqual(len(traj_5), 25) + self.assertEqual(traj_5[0]['symbols'], ('C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + self.assertEqual(traj_5[0]['coords'][13], (-2.1002861161, 0.7502495424, -0.8796160845)) + def test_parse_t1(self): """Test T1 diagnostic parsing""" path = os.path.join(ARC_PATH, 'arc', 'testing', 'sp', 'mehylamine_CCSD(T).out') diff --git a/arc/settings/submit_test.py b/arc/settings/submit_test.py index 4c04293543..6bb51010c7 100644 --- a/arc/settings/submit_test.py +++ b/arc/settings/submit_test.py @@ -18,7 +18,7 @@ class TestSubmit(unittest.TestCase): def test_servers(self): """Test server keys in submit_scripts""" for server in submit_scripts.keys(): - self.assertTrue(server in ['local', 'atlas', 'txe1', 'pbs_sample', 'server1', 'server2', 'azure']) + self.assertIn(server, ['local', 'atlas', 'txe1', 'pbs_sample', 'server1', 'server2', 'azure']) if __name__ == '__main__': diff --git a/arc/testing/normal_mode/HO2/qchem-freq.out b/arc/testing/normal_mode/HO2/qchem-freq.out new file mode 100644 index 0000000000..11dbe6ec4d --- /dev/null +++ b/arc/testing/normal_mode/HO2/qchem-freq.out @@ -0,0 +1,1720 @@ + +Running Job 1 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.0 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.0 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:09 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule + +0 2 +O 0.99430700 -0.17969800 0.00000000 +O -0.15947400 0.43943500 0.00000000 +H -0.83483300 -0.25973700 0.00000000 + +$end + +$rem +JOBTYPE OPT +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +GEOM_OPT_TOL_GRADIENT 1 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 -0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + ----------------------------------------------------------------------- + STARTING GEOMETRY OPTIMIZER USING LIBOPT3 + by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky + ----------------------------------------------------------------------- + + Initial Energy and Gradient Calculation + -- Checking Topology for Ill-Behaving Coordinates -- + + ------------------------------------------- + Coordinate | Removed | Additions + ------------------------------------------- + Bonds 0 0 + Angles 0 0 + Torsions 0 0 + Co-Linear Type5s 0 0 + Co-Linear Type6s 0 0 + ------------------------------------------- + Done Checking Topology + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.309403 + H ( 3) 1.830890 0.972086 + + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 9.47E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0813747980 3.40e-02 + 2 -150.9119704252 3.99e-03 + 3 -150.8976474874 5.70e-03 + 4 -150.9322707728 1.82e-03 + 5 -150.9357478137 5.50e-04 + 6 -150.9360790928 1.69e-04 + 7 -150.9361279786 4.26e-05 + 8 -150.9361327152 1.16e-05 + 9 -150.9361330043 1.52e-06 + 10 -150.9361330136 4.76e-07 + 11 -150.9361330144 1.17e-07 + 12 -150.9361330145 3.27e-08 + 13 -150.9361330145 4.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.47s wall 1.00s + = 0.753905309 + SCF energy in the final basis set = -150.9361330145 + Total energy in the final basis set = -150.9361330145 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.241 -1.227 -0.888 -0.582 -0.514 -0.499 -0.313 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.309 + 7 A' + -- Virtual -- + -0.027 0.040 0.083 0.104 0.128 0.151 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.168 0.222 0.270 0.326 0.352 0.462 0.661 0.761 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.824 0.867 0.908 0.965 1.016 1.019 1.042 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.070 1.113 1.160 1.324 1.438 1.460 1.791 1.945 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.053 2.119 2.400 2.885 2.886 3.037 3.139 3.160 + 30 A' 31 A' 32 A' 13 A" 33 A' 34 A' 14 A" 35 A' + 3.223 3.300 3.462 3.473 3.697 3.878 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.221 -1.200 -0.846 -0.567 -0.483 -0.435 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.132 -0.025 0.047 0.084 0.111 0.130 0.154 0.166 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.179 0.223 0.272 0.330 0.353 0.464 0.662 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.779 0.840 0.870 0.912 0.980 1.030 1.056 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.078 1.084 1.123 1.170 1.330 1.462 1.466 1.793 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.947 2.059 2.130 2.403 2.907 2.917 3.045 3.186 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.212 3.254 3.320 3.475 3.518 3.716 3.892 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176544 0.735942 + 2 O 0.009337 0.284032 + 3 H 0.167207 -0.019974 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6546 Y -1.4934 Z -0.0000 + Tot 2.2289 + Quadrupole Moments (Debye-Ang) + XX -10.6962 XY 1.6945 YY -10.5708 + XZ 0.0000 YZ 0.0000 ZZ -11.1551 + Octopole Moments (Debye-Ang^2) + XXX -2.3840 XXY -1.8491 XYY -1.8631 + YYY -1.4000 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0118 YZZ -0.1809 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -36.6225 XXXY 1.8800 XXYY -8.2219 + XYYY 1.7184 YYYY -11.0574 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.2027 XYZZ 0.2396 YYZZ -3.5036 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0162694 0.0128552 0.0034141 + 2 0.0013410 -0.0078236 0.0064826 + 3 -0.0000000 -0.0000000 0.0000000 + Max gradient component = 1.627E-02 + RMS gradient = 7.793E-03 + Gradient time: CPU 0.32 s wall 0.35 s + + ***************************************************** + Starting BFGS Algorithm + ***************************************************** + LIBOPT3 RUN PARAMETERS + + Geometry Optimization Coordinates : + Delocalized Natural Internal Coordinates + + Step Length Selection Method : + Eigenvector Following Algorithm + + Step Length Limiter : + Root-Mean-Square of Gradient + + Convergence Criteria : + Max Gradient Component 1.00000000e-06 + Max Displacement Component 1.20000000e-03 + Absolute Energy Difference 1.00000000e-06 + + Initial Hessian : + Approximate Hessian - Simple Internal Coordinate Scaled + + Type of Verification : + Verify with final updated Hessian + ***************************************************** + + OPTIMIZATION CYCLE: 1 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20000000 0.50000000 0.50000000 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00064662 + Norm of Stepsize 0.03628454 + RMS of Stepsize 0.02094889 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1506394342e-02 maxdev: 2.5798142650e-02 + iter: 1 rms: 2.3937350587e-05 maxdev: 4.5012459387e-05 + iter: 2 rms: 6.0618381501e-10 maxdev: 1.1006736424e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7240296565 -0.0239268349 -0.0000000000 + 2 O -0.5941853341 0.1255173940 0.0000000000 + 3 H -0.9711357946 -0.7788500696 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.13041638 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.326659 + H ( 3) 1.855666 0.979782 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3695691318e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9362244282 3.89e-04 + 2 -150.9364360987 5.48e-05 + 3 -150.9364359932 6.87e-05 + 4 -150.9364403449 2.51e-05 + 5 -150.9364410353 9.43e-06 + 6 -150.9364411479 2.18e-06 + 7 -150.9364411595 8.13e-07 + 8 -150.9364411613 8.36e-08 + 9 -150.9364411613 2.49e-08 + 10 -150.9364411613 7.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.08s wall 1.00s + = 0.753975055 + SCF energy in the final basis set = -150.9364411613 + Total energy in the final basis set = -150.9364411613 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.283 -19.244 -1.216 -0.890 -0.579 -0.509 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.311 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.140 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.349 0.460 0.660 0.760 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.766 0.820 0.867 0.907 0.964 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.321 1.435 1.453 1.787 1.946 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.093 2.399 2.882 2.903 3.053 3.140 3.161 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.443 3.452 3.689 3.866 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.848 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.154 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.272 0.329 0.350 0.463 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.778 0.835 0.870 0.911 0.978 1.028 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.131 1.169 1.327 1.459 1.460 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.948 2.043 2.104 2.402 2.902 2.936 3.062 3.188 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.213 3.252 3.304 3.455 3.497 3.706 3.880 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166966 0.742034 + 2 O -0.007970 0.277645 + 3 H 0.174936 -0.019678 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6384 Y -1.5058 Z -0.0000 + Tot 2.2252 + Quadrupole Moments (Debye-Ang) + XX -10.6438 XY 1.7145 YY -10.5859 + XZ 0.0000 YZ -0.0000 ZZ -11.1901 + Octopole Moments (Debye-Ang^2) + XXX -2.5180 XXY -1.9062 XYY -1.9348 + YYY -1.4874 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0270 YZZ -0.2010 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3039 XXXY 1.9034 XXYY -8.3338 + XYYY 1.6985 YYYY -11.1146 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3444 XYZZ 0.2237 YYZZ -3.5282 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0865 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000783 0.0013838 -0.0014620 + 2 0.0010662 -0.0014992 0.0004330 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.499E-03 + RMS gradient = 9.208E-04 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 1 : + Energy is -150.9364411613 + Maximum Tolerance Converged? + Gradient 2.40246156e-03 1.00000000e-06 false + Displacement 2.32611209e-02 1.20000000e-03 false + Energy change 3.08146817e-04 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 2 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20322169 0.49738677 0.50961491 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00003603 + Norm of Stepsize 0.01319636 + RMS of Stepsize 0.00761892 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.6979026007e-03 maxdev: 9.1831025035e-03 + iter: 1 rms: 2.0558760936e-05 maxdev: 3.4828586640e-05 + iter: 2 rms: 9.4690718972e-11 maxdev: 1.7361994517e-10 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7217286956 -0.0270433106 -0.0000000000 + 2 O -0.5967623147 0.1287415723 0.0000000000 + 3 H -0.9662578531 -0.7789577724 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11966815 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327662 + H ( 3) 1.847884 0.980023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3711698146e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364319529 1.29e-04 + 2 -150.9364571008 2.68e-05 + 3 -150.9364546329 5.58e-05 + 4 -150.9364580853 4.45e-06 + 5 -150.9364581046 1.99e-06 + 6 -150.9364581096 3.33e-07 + 7 -150.9364581098 8.02e-08 + 8 -150.9364581098 2.81e-08 + 9 -150.9364581098 5.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.96s wall 2.00s + = 0.753978717 + SCF energy in the final basis set = -150.9364581098 + Total energy in the final basis set = -150.9364581098 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.216 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.269 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.121 1.159 1.320 1.435 1.456 1.786 1.933 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.097 2.396 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.447 3.450 3.682 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.788 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.043 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.459 3.495 3.700 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168182 0.742490 + 2 O -0.009099 0.277217 + 3 H 0.177281 -0.019707 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6305 Y -1.5042 Z 0.0000 + Tot 2.2184 + Quadrupole Moments (Debye-Ang) + XX -10.6627 XY 1.7057 YY -10.5802 + XZ 0.0000 YZ 0.0000 ZZ -11.1916 + Octopole Moments (Debye-Ang^2) + XXX -2.4168 XXY -1.8989 XYY -1.9087 + YYY -1.4864 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0041 YZZ -0.2025 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3186 XXXY 1.9311 XXYY -8.3368 + XYYY 1.7783 YYYY -11.1293 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3401 XYZZ 0.2482 YYZZ -3.5322 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0002542 0.0004073 -0.0001531 + 2 -0.0000761 0.0006429 -0.0005668 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 6.429E-04 + RMS gradient = 3.324E-04 + Gradient time: CPU 0.31 s wall 0.33 s + + Step 2 : + Energy is -150.9364581098 + Maximum Tolerance Converged? + Gradient 4.96148536e-04 1.00000000e-06 false + Displacement 1.02862432e-02 1.20000000e-03 false + Energy change 1.69484940e-05 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 3 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20991837 0.50165200 0.51857780 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000090 + Norm of Stepsize 0.00134863 + RMS of Stepsize 0.00077863 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 3.1815492080e-04 maxdev: 6.8446598095e-04 + iter: 1 rms: 5.7027117041e-08 maxdev: 1.3078473748e-07 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7218893773 -0.0269546199 -0.0000000000 + 2 O -0.5968779260 0.1283793759 0.0000000000 + 3 H -0.9663029236 -0.7786842666 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11798614 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327884 + H ( 3) 1.847996 0.979408 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3713941007e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364583502 1.35e-05 + 2 -150.9364585904 3.92e-06 + 3 -150.9364585470 7.42e-06 + 4 -150.9364586080 6.47e-07 + 5 -150.9364586084 1.56e-07 + 6 -150.9364586084 7.20e-08 + 7 -150.9364586085 2.22e-08 + 8 -150.9364586085 4.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.11s wall 1.00s + = 0.753978475 + SCF energy in the final basis set = -150.9364586085 + Total energy in the final basis set = -150.9364586085 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168075 0.742619 + 2 O -0.008584 0.277061 + 3 H 0.176660 -0.019680 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6301 Y -1.5042 Z -0.0000 + Tot 2.2181 + Quadrupole Moments (Debye-Ang) + XX -10.6611 XY 1.7061 YY -10.5808 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4187 XXY -1.8982 XYY -1.9091 + YYY -1.4827 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0044 YZZ -0.2015 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3231 XXXY 1.9314 XXYY -8.3374 + XYYY 1.7752 YYYY -11.1251 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3411 XYZZ 0.2475 YYZZ -3.5312 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0886 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0000403 0.0000819 -0.0000417 + 2 -0.0000301 0.0000682 -0.0000381 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 8.193E-05 + RMS gradient = 4.356E-05 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 3 : + Energy is -150.9364586085 + Maximum Tolerance Converged? + Gradient 7.32847939e-05 1.00000000e-06 false + Displacement 1.00018462e-03 1.20000000e-03 true + Energy change 4.98661024e-07 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 4 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21282077 0.45102097 0.50691604 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000002 + Norm of Stepsize 0.00019132 + RMS of Stepsize 0.00011046 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.3621495022e-05 maxdev: 8.4191876927e-05 + iter: 1 rms: 1.5173369444e-09 maxdev: 2.6732567240e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219074903 -0.0269654775 -0.0000000000 + 2 O -0.5969224778 0.1283564601 0.0000000000 + 3 H -0.9662764847 -0.7786504933 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11719978 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327945 + H ( 3) 1.847971 0.979328 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715346742e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586106 1.90e-06 + 2 -150.9364586154 7.46e-07 + 3 -150.9364586142 1.31e-06 + 4 -150.9364586161 1.10e-07 + 5 -150.9364586161 3.56e-08 + 6 -150.9364586161 1.45e-08 + 7 -150.9364586161 3.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.75s wall 0.00s + = 0.753978553 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008538 0.277027 + 3 H 0.176598 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ -0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4183 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0043 YZZ -0.2014 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3246 XXXY 1.9317 XXYY -8.3376 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000052 0.0000136 -0.0000188 + 2 -0.0000338 0.0000098 0.0000240 + 3 -0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.384E-05 + RMS gradient = 1.628E-05 + Gradient time: CPU 0.30 s wall 0.34 s + + Step 4 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 1.30464651e-06 1.00000000e-06 false + Displacement 1.80480826e-04 1.20000000e-03 true + Energy change 7.61880870e-09 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 5 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21119522 0.45188766 0.50615056 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000000 + Norm of Stepsize 0.00000497 + RMS of Stepsize 0.00000287 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1374289509e-06 maxdev: 2.2598205355e-06 + iter: 1 rms: 1.5517970819e-12 maxdev: 3.2401637605e-12 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715435050e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586161 5.20e-08 + 2 -150.9364586161 9.78e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.23s wall 0.00s + = 0.753978560 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008539 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4182 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ -0.0042 YZZ -0.2014 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3247 XXXY 1.9317 XXYY -8.3377 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000068 0.0000121 -0.0000189 + 2 -0.0000342 0.0000108 0.0000234 + 3 0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.416E-05 + RMS gradient = 1.626E-05 + Gradient time: CPU 0.29 s wall 0.31 s + + Step 5 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 4.71326717e-08 1.00000000e-06 true + Displacement 3.67222683e-06 1.20000000e-03 true + Energy change 3.60955710e-12 1.00000000e-06 true + + Optimization Converged in 5 cycles + + ***************************************************** + End of BFGS Algorithm + ***************************************************** + ---------------------------------- + Verification of Optimization + ---------------------------------- + + Eigenvalues of Hessian in Optimization Verification + 0.20515302 0.45319386 0.51886790 + + + Found a minimum + --------------------------------- + End of Verification + --------------------------------- + + Final energy is -150.936458616073 + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + +Z-matrix Print: +$molecule +0 2 +O +H 1 0.979329 +O 1 1.327947 2 105.440193 +$end + + ----------------------------------------------------------------------- + END OF GEOMETRY OPTIMIZER USING LIBOPT3 + ----------------------------------------------------------------------- + Total job time: 8.88s(wall), 7.72s(cpu) + Tue Nov 28 13:50:17 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.1 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.1 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. 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Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. 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Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:18 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE FREQ +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7199954542 -0.0272423763 0.0000000000 + 2 O -0.5991856530 0.1250870179 -0.0000000000 + 3 H -0.9664784097 -0.7827571328 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0479388126 3.29e-02 + 2 -150.9125722711 3.93e-03 + 3 -150.8965830212 5.79e-03 + 4 -150.9324176819 1.85e-03 + 5 -150.9360530335 5.58e-04 + 6 -150.9363989495 1.76e-04 + 7 -150.9364527905 4.60e-05 + 8 -150.9364585335 1.29e-05 + 9 -150.9364589047 1.65e-06 + 10 -150.9364589168 5.22e-07 + 11 -150.9364589178 1.15e-07 + 12 -150.9364589179 3.55e-08 + 13 -150.9364589179 6.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.37s wall 1.00s + = 0.753978570 + SCF energy in the final basis set = -150.9364589179 + Total energy in the final basis set = -150.9364589179 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168061 0.742650 + 2 O -0.008538 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6265 Y -1.5079 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6623 XY 1.7120 YY -10.5674 + XZ 0.0000 YZ -0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.3422 XXY -1.8812 XYY -1.8999 + YYY -1.4345 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0183 YZZ -0.1800 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3234 XXXY 1.9195 XXYY -8.3222 + XYYY 1.7577 YYYY -11.0975 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3425 XYZZ 0.2370 YYZZ -3.5293 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 12 0.0699161 + 2 0 12 0.0134425 + 3 0 12 0.0024094 + 4 0 12 0.0002609 + 5 0 12 0.0000576 + 6 7 5 0.0000055 + 7 12 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -18.4377272 -0.8017602 0.0000000 + 2 -0.8017602 -11.0453975 -0.0000000 + 3 0.0000000 -0.0000000 -9.1108737 + Calculating analytic Hessian of the SCF energy + + Direct stationary perturbation theory relativistic correction: + + rels = 0.060308149378 + relv = -0.233252572842 + rel2e = 0.071117223408 + E_rel = -0.101827200056 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 1164.75 1431.41 3582.24 + Force Cnst: 9.6144 1.3809 8.0811 + Red. Mass: 12.0283 1.1439 1.0688 + IR Active: YES YES YES + IR Intens: 26.732 40.286 23.475 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.584 0.091 -0.000 -0.065 -0.039 -0.000 -0.001 0.001 0.000 + O 0.612 -0.107 0.000 0.005 0.057 0.000 -0.021 -0.060 -0.000 + H -0.448 0.253 0.000 0.951 -0.294 -0.000 0.348 0.935 0.000 + TransDip -0.161 0.040 -0.000 0.194 -0.061 0.000 0.071 0.138 0.000 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 8.832 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Molecular Mass: 32.997650 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 2.92519 53.53034 56.45553 + X 0.99851 -0.05461 -0.00000 + Y -0.05461 -0.99851 -0.00000 + Z 0.00000 -0.00000 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 8.849 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.413 cal/mol.K + Rotational Entropy: 16.832 cal/mol.K + Vibrational Entropy: 0.064 cal/mol.K + + Total Enthalpy: 11.219 kcal/mol + Total Entropy: 53.309 cal/mol.K + + Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1 + QRRHO-Vib. Enthalpy: 8.849 kcal/mol + QRRHO-Vib. Entropy: 0.064 cal/mol.K + QRRHO-Total Enthalpy: 11.218 kcal/mol + QRRHO-Total Entropy: 53.309 cal/mol.K + Total job time: 9.22s(wall), 8.69s(cpu) + Tue Nov 28 13:50:27 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/rotor_scans/qchem-pes.out b/arc/testing/rotor_scans/qchem-pes.out new file mode 100644 index 0000000000..37ac7e653d --- /dev/null +++ b/arc/testing/rotor_scans/qchem-pes.out @@ -0,0 +1,58936 @@ + +Running Job 1 of 1 input.in +qchem input.in_1793645.0 /gtmp/qchem1793645/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1793645.0 /gtmp/qchem1793645/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 23:39:50 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem1793645// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.934574 -0.128781 -0.000151 +C 0.556601 0.526657 0.000200 +C -0.556627 -0.526735 0.000173 +C -1.934557 0.128837 -0.000138 +H 2.720125 0.655980 -0.000236 +H 2.061880 -0.759501 -0.905731 +H 2.062283 -0.759765 0.905211 +H 0.464285 1.168064 -0.903444 +H 0.464481 1.167909 0.903924 +H -0.464539 -1.167976 0.903964 +H -0.464346 -1.168166 -0.903402 +H -2.062154 0.759848 0.905185 +H -2.720189 -0.655832 -0.000229 +H -2.061778 0.759577 -0.905748 +$end +$rem +JOBTYPE pes_scan +METHOD hf +UNRESTRICTED FALSE +BASIS sto-3g +IQMOL_FCHK FALSE +$end +$scan +tors 1 2 3 4 -180.0 180 15 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.38253114 hartrees + There are 17 alpha and 17 beta electrons + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + +A total of 1 constraints + + 1 + 1 3.0100000 + 2 1.0100000 + 3 2.0100000 + 4 3.0100000 + 5 4.0100000 + 6-180.0000000 + 7 180.0000000 + 8 15.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.525912 + C ( 3) 2.522786 1.532616 + C ( 4) 3.877698 2.522723 1.525931 + H ( 5) 1.110378 2.167386 3.483665 4.684436 + H ( 6) 1.110896 2.177333 2.780543 4.192941 1.804659 + H ( 7) 1.110914 2.177385 2.780663 4.193328 1.804695 1.810942 + H ( 8) 2.158586 1.111979 2.175116 2.765935 2.483310 2.503562 + H ( 9) 2.158687 1.111939 2.175143 2.766294 2.483446 3.088923 + H ( 10) 2.766422 2.175155 1.111984 2.158721 3.779746 3.134428 + H ( 11) 2.766044 2.175145 1.111934 2.158616 3.779428 2.559068 + H ( 12) 4.193224 2.780513 2.177373 1.110885 4.868343 4.753472 + H ( 13) 4.684507 3.483624 2.167410 1.110371 5.596237 4.868148 + H ( 14) 4.192865 2.780450 2.177331 1.110922 4.867985 4.394560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.088908 + H ( 9) 2.503777 1.807368 + H ( 10) 2.559583 3.096211 2.513849 + H ( 11) 3.133963 2.514026 3.096190 1.807366 + H ( 12) 4.395475 3.133795 2.559375 2.503773 3.088886 + H ( 13) 4.868538 3.779321 3.779636 2.483508 2.483352 1.804698 + H ( 14) 4.753509 2.558879 3.134267 3.088963 2.503595 1.810933 + H ( 13) + H ( 14) 1.804675 + + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.05E-01 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000046 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.2083436056 1.78e-01 + 2 -155.4347635527 1.11e-02 + 3 -155.4589152116 2.91e-03 + 4 -155.4604681593 4.04e-04 + 5 -155.4604977655 1.77e-05 + 6 -155.4604978316 3.15e-06 + 7 -155.4604978333 3.34e-07 + 8 -155.4604978334 5.14e-08 + 9 -155.4604978334 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.55s wall 0.00s + SCF energy in the final basis set = -155.4604978334 + Total energy in the final basis set = -155.4604978334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0387 -11.0324 -11.0324 -1.0288 -0.9377 -0.8133 -0.7460 + -0.6086 -0.5512 -0.5357 -0.5345 -0.4772 -0.4599 -0.4275 -0.4268 + -0.4085 + -- Virtual -- + 0.5953 0.5994 0.6551 0.6654 0.6696 0.7113 0.7178 0.7482 + 0.7526 0.7585 0.7774 0.7884 0.8186 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.159492 + 2 C -0.085909 + 3 C -0.085909 + 4 C -0.159493 + 5 H 0.050686 + 6 H 0.050491 + 7 H 0.050486 + 8 H 0.046862 + 9 H 0.046875 + 10 H 0.046863 + 11 H 0.046873 + 12 H 0.050494 + 13 H 0.050688 + 14 H 0.050485 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.7338 XY 0.2362 YY -26.8506 + XZ -0.0000 YZ 0.0001 ZZ -26.2984 + Octopole Moments (Debye-Ang^2) + XXX -0.0001 XXY -0.0001 XYY 0.0001 + YYY 0.0001 XXZ 0.0004 XYZ -0.0005 + YYZ 0.0001 XZZ 0.0001 YZZ -0.0000 + ZZZ -0.0001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -416.3781 XXXY 5.9431 XXYY -79.6099 + XYYY 0.6269 YYYY -79.8797 XXXZ -0.0001 + XXYZ 0.0001 XYYZ 0.0000 YYYZ 0.0003 + XXZZ -76.2892 XYZZ -1.7989 YYZZ -19.3544 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -50.1246 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0279047 0.0004414 -0.0004326 0.0278826 0.0115507 0.0002760 + 2 0.0069052 -0.0218321 0.0218258 -0.0069026 0.0172104 -0.0107573 + 3 -0.0000123 0.0000473 -0.0000428 0.0000381 -0.0000040 -0.0185400 + 7 8 9 10 11 12 + 1 0.0002849 0.0004447 0.0004439 -0.0004400 -0.0004489 -0.0002779 + 2 -0.0107725 0.0090462 0.0090343 -0.0090503 -0.0090338 0.0107639 + 3 0.0185472 -0.0184248 0.0183954 0.0184260 -0.0183921 0.0185267 + 13 14 + 1 -0.0115477 -0.0002724 + 2 -0.0172060 0.0107688 + 3 -0.0000073 -0.0185574 + Max gradient component = 2.790E-02 + RMS gradient = 1.290E-02 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460497833 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -179.973 -180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078991 + 0.078992 0.083757 0.083760 0.084563 0.084563 0.101262 + 0.101268 0.119040 0.130300 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219917 0.219918 0.291832 + 0.298024 0.298042 0.323909 0.323914 0.323956 0.323961 + 0.325026 0.325034 0.325054 0.325065 0.325600 0.325608 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000010 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.01637124 + Step Taken. Stepsize is 0.237575 + + Maximum Tolerance Cnvgd? + Gradient 0.048101 0.000300 NO + Displacement 0.150563 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.368646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 129.90082144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.551785 + C ( 3) 2.588773 1.552029 + C ( 4) 3.976270 2.588763 1.551785 + H ( 5) 1.078911 2.188425 3.525678 4.770373 + H ( 6) 1.077956 2.184087 2.845860 4.290468 1.741388 + H ( 7) 1.077951 2.184111 2.845866 4.290487 1.741388 1.743693 + H ( 8) 2.161758 1.080638 2.159747 2.803569 2.502768 2.514316 + H ( 9) 2.161570 1.080648 2.159808 2.803768 2.502567 3.059807 + H ( 10) 2.803788 2.159792 1.080635 2.161541 3.792165 3.157940 + H ( 11) 2.803589 2.159769 1.080650 2.161781 3.792014 2.632380 + H ( 12) 4.290463 2.845832 2.184108 1.077959 4.964602 4.830057 + H ( 13) 4.770390 3.525678 2.188434 1.078913 5.659546 4.964644 + H ( 14) 4.290458 2.845846 2.184078 1.077948 4.964616 4.504303 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059955 + H ( 9) 2.514109 1.744348 + H ( 10) 2.632610 3.042361 2.492578 + H ( 11) 3.157643 2.492725 3.042398 1.744354 + H ( 12) 4.504368 3.157606 2.632553 2.514073 3.059976 + H ( 13) 4.964650 3.791997 3.792156 2.502561 2.502794 1.741410 + H ( 14) 4.830066 2.632361 3.157908 3.059773 2.514336 1.743688 + H ( 13) + H ( 14) 1.741377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3711865678 1.83e-01 + 2 -155.4412725070 1.09e-02 + 3 -155.4642260373 2.80e-03 + 4 -155.4656936529 3.05e-04 + 5 -155.4657100727 1.85e-05 + 6 -155.4657101411 3.35e-06 + 7 -155.4657101430 3.25e-07 + 8 -155.4657101431 5.10e-08 + 9 -155.4657101431 6.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4657101431 + Total energy in the final basis set = -155.4657101431 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0313 -11.0313 -1.0255 -0.9432 -0.8326 -0.7620 + -0.6114 -0.5547 -0.5441 -0.5399 -0.4860 -0.4741 -0.4368 -0.4294 + -0.4172 + -- Virtual -- + 0.5942 0.6285 0.6476 0.6879 0.6947 0.7386 0.7602 0.7664 + 0.7720 0.7756 0.8017 0.8059 0.8375 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.184421 + 2 C -0.097082 + 3 C -0.097083 + 4 C -0.184420 + 5 H 0.059460 + 6 H 0.058109 + 7 H 0.058116 + 8 H 0.052913 + 9 H 0.052906 + 10 H 0.052908 + 11 H 0.052911 + 12 H 0.058115 + 13 H 0.059459 + 14 H 0.058109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.1649 XY 0.1073 YY -26.8222 + XZ 0.0000 YZ 0.0001 ZZ -26.4727 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0005 XXZ 0.0018 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0000 YZZ -0.0002 + ZZZ 0.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -429.1262 XXXY 5.1624 XXYY -82.4999 + XYYY 0.6371 YYYY -77.8273 XXXZ 0.0002 + XXYZ 0.0000 XYYZ -0.0001 YYYZ 0.0001 + XXZZ -79.1731 XYZZ -1.6418 YYZZ -18.9845 + XZZZ -0.0000 YZZZ -0.0001 ZZZZ -48.4405 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0110077 -0.0030553 0.0030564 -0.0110077 -0.0026278 0.0005340 + 2 -0.0033025 0.0116794 -0.0116795 0.0033008 -0.0067040 0.0043393 + 3 0.0000296 -0.0000330 -0.0000248 0.0000236 -0.0000008 0.0063105 + 7 8 9 10 11 12 + 1 0.0005421 0.0003349 0.0003659 -0.0003685 -0.0003341 -0.0005412 + 2 0.0043389 -0.0049582 -0.0049588 0.0049684 0.0049500 -0.0043326 + 3 -0.0063161 0.0052372 -0.0052247 -0.0052329 0.0052279 -0.0063103 + 13 14 + 1 0.0026262 -0.0005328 + 2 0.0067029 -0.0043442 + 3 -0.0000036 0.0063172 + Max gradient component = 1.168E-02 + RMS gradient = 5.126E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465710143 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -180.000 -180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078764 + 0.078992 0.083755 0.083759 0.084563 0.084563 0.101265 + 0.101453 0.119040 0.130300 0.159919 0.164027 0.219918 + 0.222863 0.292429 0.298033 0.300760 0.323911 0.323934 + 0.323959 0.324403 0.325029 0.325044 0.325060 0.325399 + 0.325604 0.454207 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00191061 + Step Taken. Stepsize is 0.068726 + + Maximum Tolerance Cnvgd? + Gradient 0.016994 0.000300 NO + Displacement 0.040025 0.001200 NO + Energy change -0.005212 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.145266 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28423753 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540743 + C ( 3) 2.562881 1.545279 + C ( 4) 3.936571 2.562877 1.540743 + H ( 5) 1.085834 2.173239 3.503078 4.729674 + H ( 6) 1.085999 2.177183 2.817185 4.248719 1.759969 + H ( 7) 1.085997 2.177150 2.817106 4.248650 1.759976 1.759552 + H ( 8) 2.160121 1.088310 2.163920 2.784813 2.489662 2.512012 + H ( 9) 2.160015 1.088311 2.163886 2.784869 2.489558 3.064999 + H ( 10) 2.784880 2.163886 1.088313 2.160010 3.778283 3.137895 + H ( 11) 2.784815 2.163921 1.088308 2.160125 3.778275 2.600203 + H ( 12) 4.248641 2.817094 2.177145 1.085996 4.917813 4.792155 + H ( 13) 4.729679 3.503077 2.173241 1.085833 5.621491 4.917927 + H ( 14) 4.248721 2.817183 2.177187 1.086000 4.917923 4.457500 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065051 + H ( 9) 2.511821 1.753092 + H ( 10) 2.600184 3.057108 2.504383 + H ( 11) 3.137667 2.504638 3.057108 1.753095 + H ( 12) 4.457382 3.137659 2.600164 2.511806 3.065049 + H ( 13) 4.917829 3.778272 3.778275 2.489558 2.489668 1.759978 + H ( 14) 4.792166 2.600201 3.137881 3.065000 2.512024 1.759549 + H ( 13) + H ( 14) 1.759967 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468460830 1.82e-01 + 2 -155.4419973794 1.09e-02 + 3 -155.4651444434 2.82e-03 + 4 -155.4666204055 3.26e-04 + 5 -155.4666391435 1.80e-05 + 6 -155.4666392089 3.17e-06 + 7 -155.4666392106 3.16e-07 + 8 -155.4666392106 4.83e-08 + 9 -155.4666392106 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.92s wall 0.00s + SCF energy in the final basis set = -155.4666392106 + Total energy in the final basis set = -155.4666392106 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0315 -11.0315 -1.0277 -0.9427 -0.8271 -0.7584 + -0.6106 -0.5556 -0.5420 -0.5393 -0.4854 -0.4696 -0.4333 -0.4311 + -0.4142 + -- Virtual -- + 0.6024 0.6177 0.6515 0.6836 0.6876 0.7372 0.7505 0.7660 + 0.7674 0.7685 0.7978 0.8000 0.8323 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178191 + 2 C -0.094410 + 3 C -0.094410 + 4 C -0.178191 + 5 H 0.057449 + 6 H 0.056399 + 7 H 0.056401 + 8 H 0.051177 + 9 H 0.051175 + 10 H 0.051175 + 11 H 0.051178 + 12 H 0.056401 + 13 H 0.057449 + 14 H 0.056398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.3603 XY 0.1461 YY -26.7873 + XZ -0.0000 YZ 0.0000 ZZ -26.4456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0013 XYZ 0.0001 + YYZ 0.0010 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0037 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.4169 XXXY 5.4569 XXYY -81.1966 + XYYY 0.6836 YYYY -78.5568 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.8975 XYZZ -1.6811 YYZZ -19.1077 + XZZZ 0.0000 YZZZ 0.0001 ZZZZ -48.7753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003104 -0.0001178 0.0001178 0.0003104 -0.0003902 0.0000126 + 2 -0.0004488 0.0014742 -0.0014749 0.0004474 0.0001204 0.0000019 + 3 0.0000100 -0.0000145 -0.0000185 0.0000128 -0.0000011 -0.0000337 + 7 8 9 10 11 12 + 1 0.0000103 0.0001322 0.0001431 -0.0001436 -0.0001320 -0.0000094 + 2 0.0000021 -0.0002740 -0.0002813 0.0002812 0.0002749 -0.0000022 + 3 0.0000331 -0.0000640 0.0000705 0.0000722 -0.0000628 0.0000320 + 13 14 + 1 0.0003904 -0.0000133 + 2 -0.0001200 -0.0000009 + 3 -0.0000017 -0.0000344 + Max gradient component = 1.475E-03 + RMS gradient = 3.688E-04 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466639211 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054294 0.069923 0.078375 0.078992 + 0.083725 0.083758 0.084563 0.084563 0.101265 0.101520 + 0.119040 0.130300 0.159893 0.160000 0.166132 0.219918 + 0.226083 0.292315 0.298033 0.302313 0.323911 0.323934 + 0.323959 0.324350 0.325029 0.325044 0.325060 0.325368 + 0.325604 0.456515 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001542 + Step Taken. Stepsize is 0.010409 + + Maximum Tolerance Cnvgd? + Gradient 0.001058 0.000300 NO + Displacement 0.007845 0.001200 NO + Energy change -0.000929 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015098 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22151080 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541339 + C ( 3) 2.565822 1.545096 + C ( 4) 3.940941 2.565821 1.541340 + H ( 5) 1.086311 2.176447 3.507116 4.735879 + H ( 6) 1.086147 2.177243 2.819917 4.252582 1.760036 + H ( 7) 1.086146 2.177223 2.819862 4.252535 1.760036 1.759597 + H ( 8) 2.161002 1.088685 2.163408 2.787020 2.493135 2.512860 + H ( 9) 2.160946 1.088686 2.163362 2.787029 2.493085 3.065591 + H ( 10) 2.787031 2.163361 1.088686 2.160944 3.781429 3.139506 + H ( 11) 2.787021 2.163409 1.088685 2.161004 3.781463 2.602399 + H ( 12) 4.252535 2.819861 2.177224 1.086147 4.923769 4.795510 + H ( 13) 4.735880 3.507115 2.176448 1.086312 5.629054 4.923841 + H ( 14) 4.252580 2.819914 2.177244 1.086146 4.923838 4.461058 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065616 + H ( 9) 2.512746 1.752530 + H ( 10) 2.602348 3.056733 2.504338 + H ( 11) 3.139377 2.504558 3.056735 1.752530 + H ( 12) 4.460990 3.139378 2.602346 2.512742 3.065618 + H ( 13) 4.923771 3.781461 3.781429 2.493087 2.493136 1.760037 + H ( 14) 4.795509 2.602396 3.139500 3.065590 2.512865 1.759597 + H ( 13) + H ( 14) 1.760036 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3427003095 1.82e-01 + 2 -155.4419527652 1.09e-02 + 3 -155.4651469630 2.82e-03 + 4 -155.4666259978 3.28e-04 + 5 -155.4666450700 1.80e-05 + 6 -155.4666451359 3.21e-06 + 7 -155.4666451377 3.17e-07 + 8 -155.4666451377 4.82e-08 + 9 -155.4666451377 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4666451377 + Total energy in the final basis set = -155.4666451377 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9425 -0.8273 -0.7583 + -0.6103 -0.5553 -0.5418 -0.5394 -0.4851 -0.4696 -0.4329 -0.4306 + -0.4150 + -- Virtual -- + 0.6007 0.6175 0.6521 0.6837 0.6872 0.7365 0.7505 0.7655 + 0.7673 0.7681 0.7974 0.7998 0.8314 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177997 + 2 C -0.094301 + 3 C -0.094301 + 4 C -0.177997 + 5 H 0.057505 + 6 H 0.056367 + 7 H 0.056368 + 8 H 0.051029 + 9 H 0.051028 + 10 H 0.051028 + 11 H 0.051029 + 12 H 0.056368 + 13 H 0.057505 + 14 H 0.056367 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3367 XY 0.1447 YY -26.7931 + XZ -0.0000 YZ 0.0000 ZZ -26.4521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0012 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0033 + Hexadecapole Moments (Debye-Ang^3) + XXXX -424.0207 XXXY 5.4861 XXYY -81.3457 + XYYY 0.6585 YYYY -78.4722 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0569 XYZZ -1.6915 YYZZ -19.0981 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000147 -0.0000554 0.0000556 0.0000145 0.0002745 -0.0000036 + 2 0.0000178 -0.0001054 0.0001050 -0.0000177 0.0001012 -0.0000237 + 3 0.0000039 -0.0000088 -0.0000096 0.0000039 -0.0000000 -0.0001290 + 7 8 9 10 11 12 + 1 -0.0000047 -0.0000171 -0.0000137 0.0000137 0.0000172 0.0000046 + 2 -0.0000234 -0.0000361 -0.0000417 0.0000422 0.0000359 0.0000236 + 3 0.0001295 -0.0002103 0.0002150 0.0002151 -0.0002103 0.0001296 + 13 14 + 1 -0.0002746 0.0000037 + 2 -0.0001012 0.0000236 + 3 -0.0000000 -0.0001288 + Max gradient component = 2.746E-04 + RMS gradient = 1.044E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466645138 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.054273 0.064673 0.069923 0.083758 0.083901 + 0.084563 0.084563 0.101265 0.101877 0.119040 0.130300 + 0.159999 0.162027 0.173892 0.219917 0.251309 0.291798 + 0.298033 0.321941 0.323911 0.323932 0.323959 0.324039 + 0.325044 0.325060 0.325604 0.393238 0.447550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.003303 + + Maximum Tolerance Cnvgd? + Gradient 0.000398 0.000300 NO + Displacement 0.001789 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004235 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24174131 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936363 1.82e-01 + 2 -155.4419669867 1.09e-02 + 3 -155.4651492925 2.82e-03 + 4 -155.4666271534 3.28e-04 + 5 -155.4666461630 1.80e-05 + 6 -155.4666462289 3.21e-06 + 7 -155.4666462307 3.18e-07 + 8 -155.4666462307 4.86e-08 + 9 -155.4666462307 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 0.00s + SCF energy in the final basis set = -155.4666462307 + Total energy in the final basis set = -155.4666462307 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646231 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054186 0.061397 0.069923 0.083751 + 0.083759 0.084563 0.084563 0.101265 0.101518 0.119040 + 0.130300 0.159998 0.160000 0.160000 0.162424 0.170501 + 0.219917 0.251574 0.292084 0.298033 0.320782 0.323911 + 0.323934 0.323959 0.324188 0.325030 0.325044 0.325060 + 0.325604 0.390217 0.471294 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.000531 + + Maximum Tolerance Cnvgd? + Gradient 0.000045 0.000300 YES + Displacement 0.000312 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Final energy is -155.466646230695 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088509 +H 1 1.088510 2 107.140449 +C 1 1.541114 2 109.311082 3 -118.340955 0 +H 4 1.085990 1 110.615076 2 58.488405 0 +H 4 1.085991 1 110.741944 2 178.485246 0 +H 4 1.085992 1 110.742810 2 -61.509140 0 +C 1 1.545015 2 109.247023 3 118.230497 0 +H 8 1.088509 1 109.247040 2 63.099537 0 +H 8 1.088510 1 109.244216 2 -179.994314 0 +C 8 1.541114 1 112.447121 2 -58.450245 0 +H 11 1.085990 8 110.615074 1 -179.998570 0 +H 11 1.085991 8 110.741935 1 -60.001756 0 +H 11 1.085991 8 110.742804 1 60.003860 0 +$end + +PES scan, value: -180.0000 energy: -155.4666462307 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936314 1.82e-01 + 2 -155.4419669818 1.09e-02 + 3 -155.4651492876 2.82e-03 + 4 -155.4666271484 3.28e-04 + 5 -155.4666461581 1.80e-05 + 6 -155.4666462240 3.21e-06 + 7 -155.4666462258 3.18e-07 + 8 -155.4666462258 4.86e-08 + 9 -155.4666462258 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4666462258 + Total energy in the final basis set = -155.4666462258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646226 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053794 0.068588 0.078452 + 0.078452 0.083298 0.083298 0.083382 0.083382 0.103226 + 0.103226 0.120583 0.131791 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219568 0.219568 0.280793 + 0.284205 0.284205 0.349854 0.349854 0.349855 0.349855 + 0.352800 0.352800 0.352800 0.352800 0.352801 0.352802 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03461007 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03176889 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.852534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.34459476 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541075 + C ( 3) 2.563171 1.545016 + C ( 4) 3.920798 2.563171 1.541075 + H ( 5) 1.086023 2.175437 3.504119 4.714855 + H ( 6) 1.086013 2.177120 2.796821 4.140968 1.759862 + H ( 7) 1.086013 2.177111 2.837200 4.316700 1.759861 1.759163 + H ( 8) 2.083118 1.088524 2.164009 2.730303 2.409159 2.415294 + H ( 9) 2.233921 1.088525 2.159117 2.836505 2.572058 3.116054 + H ( 10) 2.836505 2.159117 1.088525 2.233921 3.825335 3.189155 + H ( 11) 2.730303 2.164009 1.088524 2.083118 3.729701 2.520266 + H ( 12) 4.316701 2.837201 2.177111 1.086013 4.989036 4.766211 + H ( 13) 4.714855 3.504119 2.175437 1.086023 5.607051 4.807649 + H ( 14) 4.140967 2.796819 2.177120 1.086013 4.807648 4.230307 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008215 + H ( 9) 2.607924 1.753435 + H ( 10) 2.679324 3.054072 2.496129 + H ( 11) 3.080444 2.505042 3.054072 1.753435 + H ( 12) 4.638742 3.080446 2.679326 2.607923 3.008215 + H ( 13) 4.989035 3.729699 3.825336 2.572059 2.409158 1.759861 + H ( 14) 4.766209 2.520263 3.189152 3.116054 2.415296 1.759163 + H ( 13) + H ( 14) 1.759862 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3479507765 1.82e-01 + 2 -155.4368509196 1.09e-02 + 3 -155.4600427032 2.82e-03 + 4 -155.4615242569 3.24e-04 + 5 -155.4615429009 1.84e-05 + 6 -155.4615429710 3.33e-06 + 7 -155.4615429730 4.20e-07 + 8 -155.4615429730 7.35e-08 + 9 -155.4615429730 7.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4615429730 + Total energy in the final basis set = -155.4615429730 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0319 -11.0318 -1.0278 -0.9427 -0.8273 -0.7580 + -0.6107 -0.5553 -0.5425 -0.5388 -0.4865 -0.4727 -0.4309 -0.4274 + -0.4126 + -- Virtual -- + 0.6000 0.6136 0.6413 0.6852 0.6940 0.7362 0.7513 0.7593 + 0.7686 0.7761 0.7975 0.7987 0.8372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177223 + 2 C -0.095594 + 3 C -0.095594 + 4 C -0.177223 + 5 H 0.057445 + 6 H 0.058391 + 7 H 0.054249 + 8 H 0.049414 + 9 H 0.053318 + 10 H 0.053318 + 11 H 0.049414 + 12 H 0.054249 + 13 H 0.057445 + 14 H 0.058391 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0504 + Tot 0.0504 + Quadrupole Moments (Debye-Ang) + XX -27.3686 XY 0.1577 YY -26.8016 + XZ -0.0000 YZ 0.0000 ZZ -26.4203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7788 XYZ -0.1822 + YYZ -0.3485 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -420.5744 XXXY 5.2300 XXYY -80.6936 + XYYY 0.4614 YYYY -78.3186 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.7935 XYZZ -1.6756 YYZZ -19.2975 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0970 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026941 0.0019622 -0.0019622 0.0026941 -0.0000756 0.0022321 + 2 0.0012989 -0.0003729 0.0003733 -0.0012992 0.0000262 -0.0010578 + 3 -0.0175228 0.0222297 0.0222296 -0.0175228 -0.0001417 -0.0001091 + 7 8 9 10 11 12 + 1 -0.0023322 0.0102001 -0.0099435 0.0099435 -0.0102001 0.0023322 + 2 0.0010810 -0.0042588 0.0027580 -0.0027580 0.0042587 -0.0010810 + 3 0.0004942 -0.0030101 -0.0019402 -0.0019401 -0.0030102 0.0004943 + 13 14 + 1 0.0000756 -0.0022321 + 2 -0.0000262 0.0010578 + 3 -0.0001417 -0.0001091 + Max gradient component = 2.223E-02 + RMS gradient = 7.133E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461542973 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.483 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927165 0.045000 0.045003 0.060748 0.068588 0.078452 + 0.078520 0.083298 0.083298 0.083382 0.083780 0.103226 + 0.103226 0.131791 0.145644 0.160000 0.181604 0.219568 + 0.219652 0.280879 0.284205 0.284572 0.349854 0.349854 + 0.349855 0.350278 0.352800 0.352800 0.352800 0.352801 + 0.352801 0.353111 1.088393 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066440 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404278 + Step Taken. Stepsize is 0.169059 + + Maximum Tolerance Cnvgd? + Gradient 0.029587 0.000300 NO + Displacement 0.131172 0.001200 NO + Energy change 0.005103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24587039 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542441 + C ( 3) 2.567192 1.546050 + C ( 4) 3.925616 2.567192 1.542441 + H ( 5) 1.086066 2.176718 3.507367 4.718414 + H ( 6) 1.085297 2.164583 2.784377 4.124701 1.761158 + H ( 7) 1.086779 2.192412 2.858542 4.341147 1.758263 1.759101 + H ( 8) 2.111086 1.089506 2.148314 2.698173 2.439962 2.429132 + H ( 9) 2.210280 1.087529 2.177998 2.877060 2.543761 3.089390 + H ( 10) 2.877060 2.177998 1.087529 2.210280 3.865324 3.217451 + H ( 11) 2.698173 2.148314 1.089506 2.111086 3.698426 2.470005 + H ( 12) 4.341148 2.858544 2.192412 1.086779 5.013264 4.767920 + H ( 13) 4.718413 3.507367 2.176718 1.086066 5.609389 4.789042 + H ( 14) 4.124700 2.784376 2.164584 1.085297 4.789042 4.189631 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039292 + H ( 9) 2.598742 1.750832 + H ( 10) 2.744661 3.054959 2.518797 + H ( 11) 3.055874 2.492346 3.054959 1.750832 + H ( 12) 4.687692 3.055877 2.744663 2.598741 3.039291 + H ( 13) 5.013262 3.698425 3.865325 2.543762 2.439961 1.758263 + H ( 14) 4.767918 2.470003 3.217448 3.089390 2.429134 1.759101 + H ( 13) + H ( 14) 1.761158 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3416231567 1.82e-01 + 2 -155.4392307576 1.09e-02 + 3 -155.4624496964 2.82e-03 + 4 -155.4639332313 3.27e-04 + 5 -155.4639522055 1.83e-05 + 6 -155.4639522734 3.29e-06 + 7 -155.4639522753 3.59e-07 + 8 -155.4639522753 5.98e-08 + 9 -155.4639522753 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639522753 + Total energy in the final basis set = -155.4639522753 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0319 -11.0318 -1.0273 -0.9423 -0.8274 -0.7584 + -0.6103 -0.5550 -0.5421 -0.5388 -0.4854 -0.4708 -0.4326 -0.4286 + -0.4144 + -- Virtual -- + 0.5981 0.6168 0.6483 0.6826 0.6888 0.7362 0.7512 0.7619 + 0.7673 0.7705 0.7980 0.7992 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177547 + 2 C -0.095036 + 3 C -0.095036 + 4 C -0.177547 + 5 H 0.057510 + 6 H 0.057460 + 7 H 0.055222 + 8 H 0.049800 + 9 H 0.052591 + 10 H 0.052591 + 11 H 0.049800 + 12 H 0.055222 + 13 H 0.057510 + 14 H 0.057460 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -27.3391 XY 0.1490 YY -26.7905 + XZ -0.0000 YZ 0.0000 ZZ -26.4532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4746 XYZ -0.1818 + YYZ -0.3755 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.1293 XXXY 5.0773 XXYY -80.7955 + XYYY 0.4488 YYYY -78.2883 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0424 XYZZ -1.6128 YYZZ -19.3349 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007576 0.0014010 -0.0014010 0.0007576 0.0001146 -0.0004743 + 2 0.0004457 -0.0004885 0.0004888 -0.0004459 -0.0000849 -0.0000179 + 3 -0.0100156 0.0148292 0.0148291 -0.0100155 0.0002409 0.0002608 + 7 8 9 10 11 12 + 1 0.0005801 0.0042926 -0.0047913 0.0047913 -0.0042926 -0.0005801 + 2 -0.0000564 -0.0028311 0.0025298 -0.0025299 0.0028310 0.0000564 + 3 0.0001477 -0.0030564 -0.0024066 -0.0024065 -0.0030564 0.0001477 + 13 14 + 1 -0.0001146 0.0004743 + 2 0.0000850 0.0000180 + 3 0.0002409 0.0002607 + Max gradient component = 1.483E-02 + RMS gradient = 4.336E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463952275 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.002 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911034 0.035670 0.045000 0.045021 0.068588 0.078442 + 0.078452 0.083297 0.083298 0.083382 0.084178 0.103155 + 0.103226 0.123597 0.131791 0.159993 0.160000 0.210450 + 0.219568 0.221078 0.280906 0.284205 0.288285 0.349854 + 0.349854 0.349855 0.351162 0.352800 0.352800 0.352800 + 0.352801 0.352801 0.357008 1.114155 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000024 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00239038 + Step Taken. Stepsize is 0.242720 + + Maximum Tolerance Cnvgd? + Gradient 0.008153 0.000300 NO + Displacement 0.176137 0.001200 NO + Energy change -0.002409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207131 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22511479 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540651 + C ( 3) 2.571087 1.546190 + C ( 4) 3.929382 2.571087 1.540651 + H ( 5) 1.086049 2.173912 3.509467 4.721607 + H ( 6) 1.085923 2.169808 2.804393 4.142328 1.759259 + H ( 7) 1.086024 2.183952 2.849090 4.331956 1.760937 1.759289 + H ( 8) 2.140335 1.088879 2.143177 2.677656 2.470778 2.473479 + H ( 9) 2.176120 1.088134 2.186448 2.914156 2.501772 3.070825 + H ( 10) 2.914156 2.186448 1.088134 2.176120 3.892246 3.278983 + H ( 11) 2.677656 2.143177 1.088879 2.140335 3.686553 2.469710 + H ( 12) 4.331957 2.849091 2.183952 1.086024 4.998758 4.772288 + H ( 13) 4.721606 3.509467 2.173912 1.086049 5.612620 4.811431 + H ( 14) 4.142327 2.804391 2.169808 1.085923 4.811431 4.215077 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055731 + H ( 9) 2.549909 1.748770 + H ( 10) 2.773607 3.053338 2.504807 + H ( 11) 3.006601 2.521456 3.053338 1.748770 + H ( 12) 4.670160 3.006604 2.773609 2.549908 3.055731 + H ( 13) 4.998756 3.686552 3.892247 2.501773 2.470777 1.760937 + H ( 14) 4.772286 2.469708 3.278981 3.070825 2.473481 1.759289 + H ( 13) + H ( 14) 1.759259 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455305511 1.82e-01 + 2 -155.4407104026 1.09e-02 + 3 -155.4639237981 2.82e-03 + 4 -155.4654045177 3.29e-04 + 5 -155.4654236848 1.82e-05 + 6 -155.4654237518 3.29e-06 + 7 -155.4654237537 3.32e-07 + 8 -155.4654237537 5.21e-08 + 9 -155.4654237537 6.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4654237537 + Total energy in the final basis set = -155.4654237537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9429 -0.8274 -0.7584 + -0.6098 -0.5553 -0.5450 -0.5368 -0.4851 -0.4701 -0.4324 -0.4292 + -0.4158 + -- Virtual -- + 0.5980 0.6170 0.6521 0.6838 0.6873 0.7363 0.7510 0.7592 + 0.7683 0.7723 0.7983 0.8016 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177868 + 2 C -0.094883 + 3 C -0.094883 + 4 C -0.177868 + 5 H 0.057673 + 6 H 0.056600 + 7 H 0.056244 + 8 H 0.050537 + 9 H 0.051697 + 10 H 0.051697 + 11 H 0.050537 + 12 H 0.056244 + 13 H 0.057673 + 14 H 0.056600 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0213 + Tot 0.0213 + Quadrupole Moments (Debye-Ang) + XX -27.3173 XY 0.1579 YY -26.7830 + XZ -0.0000 YZ 0.0000 ZZ -26.4682 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2248 XYZ -0.0984 + YYZ -0.3085 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2860 + Hexadecapole Moments (Debye-Ang^3) + XXXX -422.2191 XXXY 4.9773 XXYY -80.8648 + XYYY 0.2745 YYYY -78.0595 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.1439 XYZZ -1.6513 YYZZ -19.3665 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1329 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002038 0.0018765 -0.0018765 0.0002038 -0.0000437 -0.0003412 + 2 0.0008320 -0.0025824 0.0025826 -0.0008321 0.0000889 0.0001116 + 3 -0.0029228 0.0062992 0.0062992 -0.0029228 -0.0004041 -0.0001849 + 7 8 9 10 11 12 + 1 0.0000788 -0.0002081 0.0001486 -0.0001486 0.0002081 -0.0000788 + 2 -0.0000047 -0.0015823 0.0019890 -0.0019890 0.0015822 0.0000047 + 3 -0.0002455 -0.0011643 -0.0013775 -0.0013775 -0.0011643 -0.0002455 + 13 14 + 1 0.0000437 0.0003412 + 2 -0.0000889 -0.0001116 + 3 -0.0004042 -0.0001849 + Max gradient component = 6.299E-03 + RMS gradient = 1.817E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465423754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.001 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882469 0.022869 0.045000 0.045027 0.068588 0.078452 + 0.078632 0.083296 0.083298 0.083382 0.084146 0.103226 + 0.103407 0.131791 0.146982 0.159992 0.160000 0.160255 + 0.219508 0.219568 0.222303 0.281072 0.284205 0.288467 + 0.349854 0.349855 0.349861 0.351173 0.352800 0.352800 + 0.352800 0.352801 0.352808 0.357053 1.164276 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000807 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057005 + Step Taken. Stepsize is 0.142846 + + Maximum Tolerance Cnvgd? + Gradient 0.004534 0.000300 NO + Displacement 0.079936 0.001200 NO + Energy change -0.001471 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147004 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21396560 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541632 + C ( 3) 2.568891 1.545903 + C ( 4) 3.927319 2.568892 1.541632 + H ( 5) 1.085968 2.174563 3.508023 4.721771 + H ( 6) 1.085731 2.173946 2.814057 4.149258 1.759391 + H ( 7) 1.086346 2.183201 2.835951 4.321386 1.759983 1.758952 + H ( 8) 2.153150 1.089043 2.153444 2.676911 2.484253 2.494727 + H ( 9) 2.167557 1.088143 2.177249 2.914837 2.493155 3.067279 + H ( 10) 2.914837 2.177249 1.088143 2.167557 3.883297 3.303682 + H ( 11) 2.676911 2.153444 1.089043 2.153150 3.694875 2.485176 + H ( 12) 4.321387 2.835953 2.183201 1.086346 4.984416 4.770019 + H ( 13) 4.721771 3.508023 2.174563 1.085968 5.614672 4.827767 + H ( 14) 4.149257 2.814056 2.173946 1.085731 4.827766 4.223542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064219 + H ( 9) 2.534218 1.749141 + H ( 10) 2.764727 3.051131 2.463392 + H ( 11) 2.979184 2.565794 3.051131 1.749141 + H ( 12) 4.658135 2.979187 2.764728 2.534217 3.064219 + H ( 13) 4.984415 3.694874 3.883298 2.493156 2.484252 1.759983 + H ( 14) 4.770017 2.485174 3.303680 3.067279 2.494728 1.758952 + H ( 13) + H ( 14) 1.759391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3424544843 1.82e-01 + 2 -155.4410932651 1.09e-02 + 3 -155.4642947007 2.82e-03 + 4 -155.4657754531 3.29e-04 + 5 -155.4657946655 1.82e-05 + 6 -155.4657947322 3.29e-06 + 7 -155.4657947341 3.29e-07 + 8 -155.4657947341 5.13e-08 + 9 -155.4657947341 6.23e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.04s wall 0.00s + SCF energy in the final basis set = -155.4657947341 + Total energy in the final basis set = -155.4657947341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8275 -0.7585 + -0.6094 -0.5552 -0.5458 -0.5358 -0.4851 -0.4702 -0.4322 -0.4302 + -0.4151 + -- Virtual -- + 0.5999 0.6165 0.6507 0.6833 0.6872 0.7361 0.7511 0.7550 + 0.7685 0.7762 0.7981 0.8015 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177898 + 2 C -0.094751 + 3 C -0.094751 + 4 C -0.177898 + 5 H 0.057507 + 6 H 0.056456 + 7 H 0.056324 + 8 H 0.050865 + 9 H 0.051497 + 10 H 0.051497 + 11 H 0.050865 + 12 H 0.056324 + 13 H 0.057507 + 14 H 0.056456 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0038 + Tot 0.0038 + Quadrupole Moments (Debye-Ang) + XX -27.3196 XY 0.1414 YY -26.7769 + XZ -0.0000 YZ 0.0000 ZZ -26.4698 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0756 XYZ -0.0709 + YYZ -0.2551 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.8214 XXXY 4.8853 XXYY -80.8303 + XYYY 0.1904 YYYY -78.1323 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0960 XYZZ -1.6646 YYZZ -19.4477 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0003001 -0.0003001 0.0000216 -0.0001402 -0.0001383 + 2 -0.0000005 -0.0013195 0.0013196 0.0000005 0.0000244 0.0000838 + 3 -0.0018901 0.0031425 0.0031424 -0.0018901 -0.0001647 0.0001036 + 7 8 9 10 11 12 + 1 0.0004354 -0.0008781 0.0006373 -0.0006372 0.0008781 -0.0004354 + 2 -0.0002021 -0.0001773 0.0008428 -0.0008428 0.0001773 0.0002021 + 3 -0.0000461 -0.0004284 -0.0007168 -0.0007168 -0.0004283 -0.0000461 + 13 14 + 1 0.0001402 0.0001383 + 2 -0.0000244 -0.0000838 + 3 -0.0001647 0.0001036 + Max gradient component = 3.142E-03 + RMS gradient = 9.313E-04 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465794734 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855656 0.017631 0.045000 0.045085 0.068588 0.078452 + 0.078507 0.083298 0.083382 0.083385 0.084094 0.103226 + 0.103465 0.131791 0.135330 0.159985 0.160000 0.160000 + 0.160000 0.161720 0.206352 0.219568 0.223920 0.281897 + 0.284205 0.291428 0.349854 0.349855 0.349999 0.351135 + 0.352800 0.352800 0.352800 0.352801 0.352886 0.358862 + 1.205340 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000453 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015872 + Step Taken. Stepsize is 0.073675 + + Maximum Tolerance Cnvgd? + Gradient 0.003540 0.000300 NO + Displacement 0.044079 0.001200 NO + Energy change -0.000371 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093549 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22877029 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540877 + C ( 3) 2.568648 1.547018 + C ( 4) 3.925976 2.568648 1.540877 + H ( 5) 1.086140 2.175611 3.509351 4.723673 + H ( 6) 1.085897 2.174242 2.819991 4.152073 1.760229 + H ( 7) 1.086101 2.178807 2.824961 4.310747 1.759725 1.759580 + H ( 8) 2.154066 1.088447 2.162926 2.683799 2.487251 2.498757 + H ( 9) 2.164371 1.088364 2.169318 2.911489 2.492591 3.065827 + H ( 10) 2.911489 2.169318 1.088364 2.164370 3.874291 3.314945 + H ( 11) 2.683799 2.162926 1.088447 2.154066 3.707514 2.501633 + H ( 12) 4.310748 2.824962 2.178807 1.086101 4.973171 4.763518 + H ( 13) 4.723673 3.509351 2.175611 1.086140 5.618917 4.838892 + H ( 14) 4.152072 2.819990 2.174242 1.085897 4.838892 4.225396 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061917 + H ( 9) 2.524167 1.750447 + H ( 10) 2.751161 3.049720 2.432802 + H ( 11) 2.966581 2.594278 3.049720 1.750447 + H ( 12) 4.643011 2.966583 2.751163 2.524166 3.061917 + H ( 13) 4.973170 3.707513 3.874292 2.492592 2.487250 1.759725 + H ( 14) 4.763516 2.501631 3.314944 3.065827 2.498758 1.759580 + H ( 13) + H ( 14) 1.760229 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3434175561 1.82e-01 + 2 -155.4411941565 1.09e-02 + 3 -155.4643756841 2.82e-03 + 4 -155.4658551697 3.28e-04 + 5 -155.4658742417 1.81e-05 + 6 -155.4658743079 3.25e-06 + 7 -155.4658743097 3.25e-07 + 8 -155.4658743098 5.00e-08 + 9 -155.4658743098 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4658743098 + Total energy in the final basis set = -155.4658743098 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9427 -0.8273 -0.7584 + -0.6095 -0.5552 -0.5466 -0.5356 -0.4847 -0.4704 -0.4322 -0.4303 + -0.4150 + -- Virtual -- + 0.6000 0.6170 0.6502 0.6838 0.6879 0.7353 0.7506 0.7535 + 0.7688 0.7786 0.7982 0.8010 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177861 + 2 C -0.094793 + 3 C -0.094793 + 4 C -0.177861 + 5 H 0.057493 + 6 H 0.056462 + 7 H 0.056317 + 8 H 0.051022 + 9 H 0.051360 + 10 H 0.051360 + 11 H 0.051022 + 12 H 0.056317 + 13 H 0.057493 + 14 H 0.056462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0050 + Tot 0.0050 + Quadrupole Moments (Debye-Ang) + XX -27.3260 XY 0.1481 YY -26.7847 + XZ -0.0000 YZ 0.0000 ZZ -26.4612 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0162 XYZ -0.0636 + YYZ -0.2221 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7548 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.5534 XXXY 4.7960 XXYY -80.8209 + XYYY -0.0112 YYYY -78.0929 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0717 XYZZ -1.7221 YYZZ -19.4927 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002270 0.0005549 -0.0005549 0.0002270 0.0001129 -0.0001909 + 2 0.0003329 -0.0005165 0.0005165 -0.0003329 0.0000241 0.0000220 + 3 -0.0017007 0.0015894 0.0015894 -0.0017007 -0.0000432 -0.0000437 + 7 8 9 10 11 12 + 1 0.0000068 -0.0000979 0.0003208 -0.0003208 0.0000979 -0.0000068 + 2 0.0001248 0.0000087 -0.0000107 0.0000107 -0.0000087 -0.0001248 + 3 0.0000484 0.0001304 0.0000195 0.0000194 0.0001304 0.0000484 + 13 14 + 1 -0.0001129 0.0001909 + 2 -0.0000241 -0.0000220 + 3 -0.0000432 -0.0000437 + Max gradient component = 1.701E-03 + RMS gradient = 5.502E-04 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465874310 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018817 0.045072 0.078173 0.083422 0.084113 0.103226 + 0.103264 0.125474 0.160030 0.165688 0.198084 0.225031 + 0.283031 0.297403 0.349854 0.350082 0.351267 0.352800 + 0.352800 0.352801 0.352805 0.353136 0.361688 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000699 + Step Taken. Stepsize is 0.007667 + + Maximum Tolerance Cnvgd? + Gradient 0.000708 0.000300 NO + Displacement 0.005220 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011824 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23003120 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541389 + C ( 3) 2.567849 1.546417 + C ( 4) 3.925545 2.567849 1.541389 + H ( 5) 1.085998 2.175340 3.508125 4.722712 + H ( 6) 1.085859 2.175703 2.821093 4.153404 1.759925 + H ( 7) 1.086174 2.179607 2.823838 4.310267 1.759730 1.759049 + H ( 8) 2.154305 1.088561 2.163225 2.683690 2.487061 2.499712 + H ( 9) 2.166284 1.088341 2.167381 2.908621 2.493967 3.067939 + H ( 10) 2.908621 2.167381 1.088341 2.166284 3.870572 3.314386 + H ( 11) 2.683690 2.163225 1.088561 2.154305 3.707455 2.503532 + H ( 12) 4.310268 2.823840 2.179607 1.086174 4.971626 4.764562 + H ( 13) 4.722712 3.508125 2.175340 1.085998 5.617541 4.840174 + H ( 14) 4.153403 2.821092 2.175703 1.085859 4.840174 4.228074 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062458 + H ( 9) 2.526702 1.750626 + H ( 10) 2.747672 3.048979 2.429213 + H ( 11) 2.965564 2.595193 3.048979 1.750626 + H ( 12) 4.643143 2.965567 2.747673 2.526701 3.062458 + H ( 13) 4.971625 3.707455 3.870573 2.493967 2.487060 1.759730 + H ( 14) 4.764560 2.503530 3.314384 3.067939 2.499713 1.759049 + H ( 13) + H ( 14) 1.759925 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3428476868 1.82e-01 + 2 -155.4411985831 1.09e-02 + 3 -155.4643785607 2.82e-03 + 4 -155.4658581592 3.28e-04 + 5 -155.4658772212 1.81e-05 + 6 -155.4658772875 3.25e-06 + 7 -155.4658772893 3.26e-07 + 8 -155.4658772893 5.05e-08 + 9 -155.4658772893 6.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 0.00s + SCF energy in the final basis set = -155.4658772893 + Total energy in the final basis set = -155.4658772893 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6005 0.6170 0.6496 0.6834 0.6879 0.7356 0.7508 0.7535 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.094754 + 3 C -0.094754 + 4 C -0.177892 + 5 H 0.057473 + 6 H 0.056503 + 7 H 0.056270 + 8 H 0.050999 + 9 H 0.051399 + 10 H 0.051399 + 11 H 0.050999 + 12 H 0.056270 + 13 H 0.057473 + 14 H 0.056503 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0051 + Tot 0.0051 + Quadrupole Moments (Debye-Ang) + XX -27.3282 XY 0.1406 YY -26.7827 + XZ -0.0000 YZ 0.0000 ZZ -26.4609 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0284 XYZ -0.0629 + YYZ -0.2201 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4585 XXXY 4.8123 XXYY -80.8002 + XYYY 0.0397 YYYY -78.1196 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0532 XYZZ -1.7067 YYZZ -19.4973 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0928 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001182 0.0001291 -0.0001291 0.0001182 -0.0000627 0.0000421 + 2 0.0000807 -0.0003366 0.0003366 -0.0000807 -0.0000067 -0.0000711 + 3 -0.0020799 0.0019848 0.0019848 -0.0020799 -0.0000541 0.0000512 + 7 8 9 10 11 12 + 1 0.0000617 -0.0000553 -0.0000550 0.0000550 0.0000553 -0.0000617 + 2 0.0000134 0.0000876 -0.0000613 0.0000614 -0.0000876 -0.0000134 + 3 0.0000155 0.0000435 0.0000390 0.0000390 0.0000436 0.0000155 + 13 14 + 1 0.0000627 -0.0000421 + 2 0.0000067 0.0000711 + 3 -0.0000541 0.0000512 + Max gradient component = 2.080E-03 + RMS gradient = 6.346E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465877289 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018702 0.036890 0.078080 0.083423 0.084096 0.108154 + 0.120377 0.160027 0.175570 0.202037 0.228937 0.285807 + 0.339142 0.350412 0.351308 0.352800 0.352800 0.352805 + 0.356180 0.397561 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000121 + Step Taken. Stepsize is 0.004434 + + Maximum Tolerance Cnvgd? + Gradient 0.000417 0.000300 NO + Displacement 0.003110 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22907694 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299357 1.82e-01 + 2 -155.4411992044 1.09e-02 + 3 -155.4643794490 2.82e-03 + 4 -155.4658590342 3.28e-04 + 5 -155.4658780929 1.81e-05 + 6 -155.4658781592 3.25e-06 + 7 -155.4658781610 3.26e-07 + 8 -155.4658781610 5.05e-08 + 9 -155.4658781610 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4658781610 + Total energy in the final basis set = -155.4658781610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878161 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014270 0.021030 0.045000 0.078110 0.083608 0.084149 + 0.108201 0.127426 0.160028 0.176120 0.199249 0.228687 + 0.284205 0.286498 0.348039 0.349854 0.349855 0.350740 + 0.351333 0.352800 0.352800 0.352801 0.352813 0.358687 + 0.472416 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000135 + Step Taken. Stepsize is 0.009222 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.006127 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Final energy is -155.465878160993 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088328 +H 1 1.088549 2 107.067581 +C 1 1.541211 2 109.735950 3 117.851747 0 +H 4 1.085857 1 110.596822 2 -177.681378 0 +H 4 1.086038 1 110.594630 2 -57.761215 0 +H 4 1.086175 1 110.901038 2 62.305745 0 +C 1 1.546698 2 109.468348 3 -118.178356 0 +H 8 1.088328 1 109.468351 2 -49.619024 0 +H 8 1.088549 1 109.134816 2 -166.500907 0 +C 8 1.541211 1 112.539433 2 72.690482 0 +H 11 1.085857 8 110.596822 1 60.160389 0 +H 11 1.086038 8 110.594631 1 -179.919445 0 +H 11 1.086175 8 110.901037 1 -59.852486 0 +$end + +PES scan, value: -165.0000 energy: -155.4658781610 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299312 1.82e-01 + 2 -155.4411991999 1.09e-02 + 3 -155.4643794445 2.82e-03 + 4 -155.4658590296 3.28e-04 + 5 -155.4658780884 1.81e-05 + 6 -155.4658781546 3.25e-06 + 7 -155.4658781565 3.26e-07 + 8 -155.4658781565 5.05e-08 + 9 -155.4658781565 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4658781565 + Total energy in the final basis set = -155.4658781565 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878156 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053755 0.068490 0.078424 + 0.078437 0.083227 0.083227 0.083459 0.083459 0.103353 + 0.103355 0.120716 0.131895 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.279338 + 0.284119 0.284119 0.349809 0.349809 0.350066 0.350066 + 0.352585 0.352585 0.352746 0.352746 0.352958 0.352958 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03603309 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03042344 + Step Taken. Stepsize is 0.253335 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253327 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.858601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.43157457 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541176 + C ( 3) 2.565805 1.546677 + C ( 4) 3.872715 2.565805 1.541176 + H ( 5) 1.086049 2.175433 3.506531 4.673136 + H ( 6) 1.085869 2.175145 2.798302 4.001234 1.760026 + H ( 7) 1.086157 2.179307 2.840956 4.329465 1.759772 1.759193 + H ( 8) 2.075343 1.088527 2.163576 2.636644 2.403945 2.399686 + H ( 9) 2.238551 1.088338 2.163098 2.961959 2.573258 3.117249 + H ( 10) 2.961958 2.163098 1.088338 2.238551 3.919262 3.361462 + H ( 11) 2.636644 2.163576 1.088527 2.075343 3.665864 2.441238 + H ( 12) 4.329466 2.840957 2.179307 1.086157 4.994776 4.676738 + H ( 13) 4.673136 3.506531 2.175433 1.086049 5.570705 4.687999 + H ( 14) 4.001233 2.798301 2.175145 1.085869 4.687999 3.949226 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003757 + H ( 9) 2.621020 1.752849 + H ( 10) 2.835707 3.046368 2.419444 + H ( 11) 2.909930 2.593694 3.046368 1.752849 + H ( 12) 4.764555 2.909932 2.835708 2.621019 3.003757 + H ( 13) 4.994775 3.665864 3.919262 2.573258 2.403945 1.759772 + H ( 14) 4.676737 2.441237 3.361461 3.117249 2.399687 1.759193 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468901285 1.82e-01 + 2 -155.4347158462 1.09e-02 + 3 -155.4579058707 2.82e-03 + 4 -155.4593909480 3.24e-04 + 5 -155.4594095661 1.86e-05 + 6 -155.4594096381 3.40e-06 + 7 -155.4594096402 4.55e-07 + 8 -155.4594096402 7.88e-08 + 9 -155.4594096402 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4594096402 + Total energy in the final basis set = -155.4594096402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0319 -11.0319 -1.0275 -0.9424 -0.8276 -0.7579 + -0.6099 -0.5550 -0.5475 -0.5337 -0.4848 -0.4763 -0.4325 -0.4248 + -0.4105 + -- Virtual -- + 0.5956 0.6172 0.6350 0.6838 0.6967 0.7339 0.7520 0.7620 + 0.7694 0.7708 0.7954 0.8013 0.8459 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176393 + 2 C -0.096452 + 3 C -0.096452 + 4 C -0.176393 + 5 H 0.057208 + 6 H 0.058339 + 7 H 0.054139 + 8 H 0.049492 + 9 H 0.053668 + 10 H 0.053668 + 11 H 0.049492 + 12 H 0.054139 + 13 H 0.057208 + 14 H 0.058339 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0466 + Tot 0.0466 + Quadrupole Moments (Debye-Ang) + XX -27.3946 XY 0.1825 YY -26.8199 + XZ -0.0000 YZ 0.0000 ZZ -26.3782 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7993 XYZ -0.2294 + YYZ -0.5821 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3443 + Hexadecapole Moments (Debye-Ang^3) + XXXX -412.3403 XXXY 3.8609 XXYY -79.0696 + XYYY -0.7675 YYYY -77.5228 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.6247 XYZZ -1.6668 YYZZ -20.1935 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.0862 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0050007 0.0040746 -0.0040746 0.0050007 -0.0001599 0.0021506 + 2 0.0031199 -0.0031484 0.0031489 -0.0031203 0.0000239 -0.0010955 + 3 -0.0188349 0.0236844 0.0236844 -0.0188348 -0.0001344 -0.0003807 + 7 8 9 10 11 12 + 1 -0.0022197 0.0098333 -0.0101755 0.0101755 -0.0098333 0.0022197 + 2 0.0010317 -0.0042447 0.0029061 -0.0029061 0.0042446 -0.0010317 + 3 0.0008370 -0.0044732 -0.0006983 -0.0006982 -0.0044733 0.0008370 + 13 14 + 1 0.0001599 -0.0021506 + 2 -0.0000239 0.0010955 + 3 -0.0001344 -0.0003807 + Max gradient component = 2.368E-02 + RMS gradient = 7.675E-03 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459409640 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.485 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927992 0.045000 0.045000 0.061058 0.068490 0.078437 + 0.078622 0.083227 0.083270 0.083459 0.083833 0.103354 + 0.103355 0.131895 0.145885 0.160000 0.181264 0.219560 + 0.220268 0.279857 0.284119 0.284845 0.349809 0.349881 + 0.350066 0.350453 0.352585 0.352687 0.352746 0.352749 + 0.352958 0.353174 1.087687 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066654 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409314 + Step Taken. Stepsize is 0.169707 + + Maximum Tolerance Cnvgd? + Gradient 0.029654 0.000300 NO + Displacement 0.132319 0.001200 NO + Energy change 0.006469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185463 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26697083 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.573654 1.549193 + C ( 4) 3.881486 2.573654 1.542988 + H ( 5) 1.086145 2.177332 3.513240 4.680254 + H ( 6) 1.085167 2.163227 2.790741 3.989297 1.761213 + H ( 7) 1.086864 2.194636 2.865629 4.355355 1.758176 1.759132 + H ( 8) 2.103133 1.089395 2.149529 2.611384 2.434470 2.413729 + H ( 9) 2.214767 1.087242 2.182629 3.003953 2.544422 3.090670 + H ( 10) 3.003953 2.182629 1.087242 2.214767 3.960770 3.389347 + H ( 11) 2.611384 2.149529 1.089395 2.103133 3.642056 2.405309 + H ( 12) 4.355355 2.865631 2.194636 1.086864 5.019568 4.678553 + H ( 13) 4.680254 3.513240 2.177332 1.086145 5.576405 4.674235 + H ( 14) 3.989297 2.790740 2.163227 1.085167 4.674236 3.913466 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.034460 + H ( 9) 2.611656 1.749500 + H ( 10) 2.905112 3.043073 2.448094 + H ( 11) 2.888252 2.587866 3.043073 1.749500 + H ( 12) 4.812815 2.888254 2.905113 2.611655 3.034460 + H ( 13) 5.019567 3.642056 3.960771 2.544423 2.434469 1.758176 + H ( 14) 4.678552 2.405308 3.389346 3.090670 2.413730 1.759132 + H ( 13) + H ( 14) 1.761213 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376474996 1.82e-01 + 2 -155.4370994833 1.09e-02 + 3 -155.4603270231 2.83e-03 + 4 -155.4618154544 3.26e-04 + 5 -155.4618343831 1.85e-05 + 6 -155.4618344527 3.36e-06 + 7 -155.4618344546 3.92e-07 + 8 -155.4618344547 6.62e-08 + 9 -155.4618344547 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4618344547 + Total energy in the final basis set = -155.4618344547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0320 -11.0320 -1.0266 -0.9421 -0.8277 -0.7583 + -0.6093 -0.5541 -0.5473 -0.5342 -0.4840 -0.4735 -0.4332 -0.4257 + -0.4139 + -- Virtual -- + 0.5931 0.6187 0.6430 0.6816 0.6912 0.7337 0.7522 0.7575 + 0.7689 0.7700 0.7940 0.8050 0.8449 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176833 + 2 C -0.095983 + 3 C -0.095983 + 4 C -0.176833 + 5 H 0.057377 + 6 H 0.057446 + 7 H 0.055077 + 8 H 0.049931 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.049931 + 12 H 0.055077 + 13 H 0.057377 + 14 H 0.057446 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0429 + Tot 0.0429 + Quadrupole Moments (Debye-Ang) + XX -27.3246 XY 0.1609 YY -26.7997 + XZ -0.0000 YZ 0.0000 ZZ -26.4471 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5256 XYZ -0.2168 + YYZ -0.6049 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3954 + Hexadecapole Moments (Debye-Ang^3) + XXXX -413.4857 XXXY 3.6419 XXYY -79.2356 + XYYY -0.8315 YYYY -77.3729 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0850 XYZZ -1.5432 YYZZ -20.2806 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.2209 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018515 0.0038718 -0.0038718 0.0018515 0.0002008 -0.0004663 + 2 0.0017314 -0.0030649 0.0030653 -0.0017316 -0.0001713 -0.0000616 + 3 -0.0116162 0.0166300 0.0166300 -0.0116162 0.0001717 0.0003285 + 7 8 9 10 11 12 + 1 0.0005688 0.0039501 -0.0051787 0.0051787 -0.0039501 -0.0005688 + 2 -0.0000261 -0.0028788 0.0027280 -0.0027280 0.0028787 0.0000261 + 3 0.0001046 -0.0038439 -0.0017747 -0.0017747 -0.0038439 0.0001046 + 13 14 + 1 -0.0002008 0.0004663 + 2 0.0001713 0.0000616 + 3 0.0001717 0.0003285 + Max gradient component = 1.663E-02 + RMS gradient = 4.972E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461834455 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910301 0.034799 0.045000 0.045047 0.068490 0.078381 + 0.078437 0.083227 0.083287 0.083459 0.084190 0.103200 + 0.103355 0.124732 0.131895 0.159978 0.160000 0.210736 + 0.219560 0.219599 0.279728 0.284119 0.291571 0.349809 + 0.349903 0.350066 0.351294 0.352585 0.352741 0.352746 + 0.352784 0.352958 0.357335 1.116261 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00262604 + Step Taken. Stepsize is 0.257180 + + Maximum Tolerance Cnvgd? + Gradient 0.008398 0.000300 NO + Displacement 0.186581 0.001200 NO + Energy change -0.002425 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.223634 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23097751 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540689 + C ( 3) 2.578129 1.550090 + C ( 4) 3.885833 2.578129 1.540689 + H ( 5) 1.086098 2.172758 3.515074 4.684625 + H ( 6) 1.085845 2.168326 2.812898 4.008825 1.759503 + H ( 7) 1.086158 2.186314 2.856458 4.345871 1.761124 1.759400 + H ( 8) 2.132887 1.088821 2.146969 2.598451 2.463653 2.459350 + H ( 9) 2.178117 1.087908 2.192877 3.043200 2.497119 3.070652 + H ( 10) 3.043200 2.192876 1.087908 2.178117 3.988100 3.451167 + H ( 11) 2.598451 2.146969 1.088821 2.132887 3.636575 2.422074 + H ( 12) 4.345872 2.856459 2.186314 1.086158 5.004980 4.682928 + H ( 13) 4.684624 3.515074 2.172758 1.086098 5.581146 4.700811 + H ( 14) 4.008824 2.812897 2.168326 1.085845 4.700811 3.940799 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051875 + H ( 9) 2.561265 1.746285 + H ( 10) 2.940903 3.035675 2.442545 + H ( 11) 2.840598 2.625391 3.035675 1.746285 + H ( 12) 4.795218 2.840599 2.940904 2.561265 3.051875 + H ( 13) 5.004978 3.636575 3.988100 2.497120 2.463652 1.761124 + H ( 14) 4.682927 2.422073 3.451166 3.070652 2.459351 1.759400 + H ( 13) + H ( 14) 1.759503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413933914 1.82e-01 + 2 -155.4387506896 1.09e-02 + 3 -155.4619637295 2.83e-03 + 4 -155.4634486076 3.29e-04 + 5 -155.4634678615 1.84e-05 + 6 -155.4634679296 3.38e-06 + 7 -155.4634679316 3.54e-07 + 8 -155.4634679316 5.62e-08 + 9 -155.4634679316 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 0.00s + SCF energy in the final basis set = -155.4634679316 + Total energy in the final basis set = -155.4634679316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0319 -11.0319 -1.0265 -0.9429 -0.8275 -0.7585 + -0.6081 -0.5546 -0.5510 -0.5323 -0.4840 -0.4722 -0.4316 -0.4273 + -0.4159 + -- Virtual -- + 0.5947 0.6167 0.6478 0.6828 0.6886 0.7324 0.7495 0.7514 + 0.7697 0.7790 0.7946 0.8091 0.8428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177260 + 2 C -0.095816 + 3 C -0.095816 + 4 C -0.177260 + 5 H 0.057521 + 6 H 0.056579 + 7 H 0.056096 + 8 H 0.050738 + 9 H 0.052142 + 10 H 0.052142 + 11 H 0.050738 + 12 H 0.056096 + 13 H 0.057521 + 14 H 0.056579 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0184 + Tot 0.0184 + Quadrupole Moments (Debye-Ang) + XX -27.2888 XY 0.1618 YY -26.7736 + XZ -0.0000 YZ 0.0000 ZZ -26.4876 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2404 XYZ -0.1370 + YYZ -0.5224 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9675 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.9523 XXXY 3.4431 XXYY -79.3349 + XYYY -1.1702 YYYY -77.0527 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1740 XYZZ -1.6017 YYZZ -20.4034 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0922 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007709 0.0037032 -0.0037032 0.0007709 -0.0001705 -0.0004028 + 2 0.0013987 -0.0046057 0.0046058 -0.0013988 0.0002043 0.0001305 + 3 -0.0040356 0.0075077 0.0075076 -0.0040356 -0.0003715 -0.0001348 + 7 8 9 10 11 12 + 1 0.0001259 -0.0002854 0.0000819 -0.0000819 0.0002854 -0.0001259 + 2 -0.0000282 -0.0015039 0.0023104 -0.0023104 0.0015039 0.0000282 + 3 -0.0002579 -0.0013905 -0.0013173 -0.0013173 -0.0013905 -0.0002579 + 13 14 + 1 0.0001705 0.0004028 + 2 -0.0002043 -0.0001305 + 3 -0.0003715 -0.0001348 + Max gradient component = 7.508E-03 + RMS gradient = 2.410E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463467932 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878708 0.022040 0.045000 0.045039 0.068490 0.078437 + 0.078715 0.083227 0.083293 0.083459 0.084179 0.103355 + 0.103797 0.131895 0.146531 0.159990 0.160000 0.160000 + 0.160568 0.214529 0.219560 0.227040 0.280511 0.284119 + 0.291719 0.349809 0.349904 0.350066 0.351312 0.352585 + 0.352744 0.352746 0.352784 0.352958 0.357311 1.172273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00067946 + Step Taken. Stepsize is 0.158813 + + Maximum Tolerance Cnvgd? + Gradient 0.005076 0.000300 NO + Displacement 0.090208 0.001200 NO + Energy change -0.001633 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.19191360 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542163 + C ( 3) 2.576566 1.549930 + C ( 4) 3.884670 2.576566 1.542163 + H ( 5) 1.086052 2.174798 3.514786 4.688468 + H ( 6) 1.085657 2.173171 2.824460 4.017068 1.759368 + H ( 7) 1.086398 2.185281 2.842179 4.333966 1.759931 1.759029 + H ( 8) 2.147657 1.088909 2.157946 2.601509 2.480411 2.483370 + H ( 9) 2.168765 1.087875 2.183138 3.046688 2.488669 3.066880 + H ( 10) 3.046688 2.183138 1.087875 2.168765 3.980979 3.477939 + H ( 11) 2.601509 2.157946 1.088909 2.147657 3.647253 2.448109 + H ( 12) 4.333967 2.842180 2.185281 1.086398 4.992891 4.678492 + H ( 13) 4.688468 3.514786 2.174798 1.086052 5.588541 4.722463 + H ( 14) 4.017068 2.824459 2.173171 1.085657 4.722463 3.950730 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061388 + H ( 9) 2.543682 1.746531 + H ( 10) 2.937432 3.028068 2.400217 + H ( 11) 2.812060 2.671902 3.028068 1.746531 + H ( 12) 4.780261 2.812061 2.937433 2.543682 3.061388 + H ( 13) 4.992890 3.647253 3.980979 2.488670 2.480410 1.759931 + H ( 14) 4.678491 2.448108 3.477938 3.066880 2.483371 1.759029 + H ( 13) + H ( 14) 1.759368 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368382783 1.82e-01 + 2 -155.4392031932 1.09e-02 + 3 -155.4624028559 2.83e-03 + 4 -155.4638880456 3.31e-04 + 5 -155.4639074314 1.84e-05 + 6 -155.4639074992 3.39e-06 + 7 -155.4639075012 3.48e-07 + 8 -155.4639075012 5.44e-08 + 9 -155.4639075012 6.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639075012 + Total energy in the final basis set = -155.4639075012 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9424 -0.8278 -0.7585 + -0.6072 -0.5543 -0.5522 -0.5313 -0.4839 -0.4724 -0.4306 -0.4290 + -0.4152 + -- Virtual -- + 0.5972 0.6156 0.6461 0.6823 0.6882 0.7301 0.7475 0.7513 + 0.7700 0.7821 0.7942 0.8097 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177312 + 2 C -0.095683 + 3 C -0.095683 + 4 C -0.177312 + 5 H 0.057337 + 6 H 0.056421 + 7 H 0.056209 + 8 H 0.051125 + 9 H 0.051903 + 10 H 0.051903 + 11 H 0.051125 + 12 H 0.056209 + 13 H 0.057337 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.2818 XY 0.1370 YY -26.7647 + XZ -0.0000 YZ 0.0000 ZZ -26.4951 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0885 XYZ -0.1103 + YYZ -0.4615 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6161 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.6779 XXXY 3.2406 XXYY -79.3661 + XYYY -1.4265 YYYY -77.0320 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1650 XYZZ -1.6580 YYZZ -20.5717 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0447 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001681 0.0011217 -0.0011217 0.0001681 -0.0001101 -0.0001195 + 2 0.0003327 -0.0026849 0.0026850 -0.0003327 0.0000186 0.0001211 + 3 -0.0028216 0.0041324 0.0041323 -0.0028216 -0.0001712 0.0001361 + 7 8 9 10 11 12 + 1 0.0004892 -0.0009225 0.0005979 -0.0005979 0.0009224 -0.0004892 + 2 -0.0001851 -0.0001065 0.0009994 -0.0009994 0.0001065 0.0001851 + 3 -0.0001449 -0.0003510 -0.0007798 -0.0007798 -0.0003510 -0.0001449 + 13 14 + 1 0.0001101 0.0001195 + 2 -0.0000186 -0.0001211 + 3 -0.0001713 0.0001361 + Max gradient component = 4.132E-03 + RMS gradient = 1.327E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463907501 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848278 0.017120 0.045000 0.045080 0.068490 0.078437 + 0.078613 0.083227 0.083369 0.083459 0.084073 0.103355 + 0.103845 0.131895 0.136649 0.159989 0.160000 0.160000 + 0.160000 0.161480 0.206815 0.219560 0.221270 0.281765 + 0.284119 0.296784 0.349809 0.350044 0.350066 0.351253 + 0.352585 0.352746 0.352783 0.352803 0.352958 0.358699 + 1.219086 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000618 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017944 + Step Taken. Stepsize is 0.079145 + + Maximum Tolerance Cnvgd? + Gradient 0.004117 0.000300 NO + Displacement 0.039369 0.001200 NO + Energy change -0.000440 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.096419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23169483 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540836 + C ( 3) 2.575063 1.551268 + C ( 4) 3.881104 2.575063 1.540836 + H ( 5) 1.086206 2.175160 3.515050 4.689470 + H ( 6) 1.085880 2.173119 2.829107 4.017383 1.760519 + H ( 7) 1.086193 2.179836 2.828676 4.319733 1.759951 1.759786 + H ( 8) 2.148795 1.088296 2.167830 2.608941 2.483682 2.487916 + H ( 9) 2.164811 1.088124 2.175437 3.043761 2.487195 3.065018 + H ( 10) 3.043761 2.175437 1.088124 2.164811 3.972014 3.488290 + H ( 11) 2.608941 2.167830 1.088296 2.148795 3.659007 2.467076 + H ( 12) 4.319733 2.828677 2.179836 1.086193 4.980019 4.667651 + H ( 13) 4.689469 3.515050 2.175160 1.086206 5.592647 4.732668 + H ( 14) 4.017382 2.829106 2.173119 1.085880 4.732668 3.949980 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058855 + H ( 9) 2.531935 1.748175 + H ( 10) 2.925207 3.024575 2.369766 + H ( 11) 2.798106 2.699822 3.024575 1.748175 + H ( 12) 4.760172 2.798107 2.925207 2.531934 3.058855 + H ( 13) 4.980018 3.659007 3.972015 2.487195 2.483681 1.759951 + H ( 14) 4.667650 2.467075 3.488289 3.065018 2.487916 1.759786 + H ( 13) + H ( 14) 1.760519 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3389374471 1.82e-01 + 2 -155.4393267955 1.09e-02 + 3 -155.4624927584 2.82e-03 + 4 -155.4639756493 3.29e-04 + 5 -155.4639948603 1.82e-05 + 6 -155.4639949274 3.33e-06 + 7 -155.4639949293 3.44e-07 + 8 -155.4639949293 5.31e-08 + 9 -155.4639949293 6.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4639949293 + Total energy in the final basis set = -155.4639949293 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9427 -0.8274 -0.7584 + -0.6072 -0.5545 -0.5532 -0.5311 -0.4834 -0.4727 -0.4304 -0.4297 + -0.4146 + -- Virtual -- + 0.5984 0.6160 0.6448 0.6829 0.6889 0.7289 0.7468 0.7505 + 0.7706 0.7844 0.7945 0.8094 0.8421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095701 + 3 C -0.095701 + 4 C -0.177253 + 5 H 0.057291 + 6 H 0.056411 + 7 H 0.056214 + 8 H 0.051297 + 9 H 0.051741 + 10 H 0.051741 + 11 H 0.051297 + 12 H 0.056214 + 13 H 0.057291 + 14 H 0.056411 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0091 + Tot 0.0091 + Quadrupole Moments (Debye-Ang) + XX -27.2974 XY 0.1432 YY -26.7693 + XZ -0.0000 YZ 0.0000 ZZ -26.4850 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0171 XYZ -0.1070 + YYZ -0.4269 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4142 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0635 XXXY 3.0757 XXYY -79.3092 + XYYY -1.7381 YYYY -76.9873 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0707 XYZZ -1.7518 YYZZ -20.6656 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006501 0.0012117 -0.0012117 0.0006501 0.0000614 -0.0002238 + 2 0.0006885 -0.0012210 0.0012211 -0.0006885 0.0000747 0.0000419 + 3 -0.0024506 0.0023176 0.0023176 -0.0024506 -0.0000290 -0.0000568 + 7 8 9 10 11 12 + 1 0.0000003 -0.0000427 0.0003501 -0.0003501 0.0000427 -0.0000003 + 2 0.0000886 0.0000486 0.0000398 -0.0000398 -0.0000486 -0.0000886 + 3 0.0000769 0.0001527 -0.0000109 -0.0000108 0.0001527 0.0000769 + 13 14 + 1 -0.0000614 0.0002238 + 2 -0.0000747 -0.0000419 + 3 -0.0000290 -0.0000568 + Max gradient component = 2.451E-03 + RMS gradient = 8.581E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463994929 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018411 0.045098 0.077921 0.083320 0.084029 0.103511 + 0.129065 0.159994 0.164986 0.198384 0.220764 0.282724 + 0.308757 0.350127 0.351409 0.352779 0.353048 0.362231 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.007968 + + Maximum Tolerance Cnvgd? + Gradient 0.001019 0.000300 NO + Displacement 0.005589 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21724570 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541723 + C ( 3) 2.574850 1.550659 + C ( 4) 3.881658 2.574850 1.541723 + H ( 5) 1.086071 2.175662 3.514568 4.689848 + H ( 6) 1.085810 2.175020 2.830777 4.019766 1.760043 + H ( 7) 1.086220 2.180841 2.828284 4.320254 1.759748 1.759083 + H ( 8) 2.149367 1.088376 2.167630 2.608754 2.484450 2.489376 + H ( 9) 2.167116 1.088065 2.173356 3.041471 2.489622 3.067513 + H ( 10) 3.041471 2.173356 1.088065 2.167116 3.969042 3.488133 + H ( 11) 2.608754 2.167630 1.088376 2.149367 3.658779 2.468798 + H ( 12) 4.320255 2.828284 2.180841 1.086220 4.980111 4.669710 + H ( 13) 4.689848 3.514568 2.175662 1.086071 5.592829 4.735252 + H ( 14) 4.019766 2.830776 2.175020 1.085810 4.735252 3.954100 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059556 + H ( 9) 2.534650 1.748498 + H ( 10) 2.922575 3.023474 2.365659 + H ( 11) 2.797494 2.699547 3.023474 1.748498 + H ( 12) 4.761109 2.797495 2.922575 2.534649 3.059556 + H ( 13) 4.980110 3.658778 3.969042 2.489622 2.484449 1.759748 + H ( 14) 4.669709 2.468797 3.488132 3.067513 2.489377 1.759083 + H ( 13) + H ( 14) 1.760043 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375375148 1.82e-01 + 2 -155.4393275767 1.09e-02 + 3 -155.4624953549 2.82e-03 + 4 -155.4639788112 3.29e-04 + 5 -155.4639980122 1.83e-05 + 6 -155.4639980794 3.33e-06 + 7 -155.4639980813 3.46e-07 + 8 -155.4639980813 5.37e-08 + 9 -155.4639980813 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4639980813 + Total energy in the final basis set = -155.4639980813 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9425 -0.8277 -0.7584 + -0.6071 -0.5544 -0.5530 -0.5309 -0.4835 -0.4729 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5986 0.6162 0.6442 0.6825 0.6889 0.7289 0.7470 0.7509 + 0.7706 0.7840 0.7943 0.8092 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177301 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177301 + 5 H 0.057281 + 6 H 0.056457 + 7 H 0.056167 + 8 H 0.051282 + 9 H 0.051783 + 10 H 0.051783 + 11 H 0.051282 + 12 H 0.056167 + 13 H 0.057281 + 14 H 0.056457 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0090 + Tot 0.0090 + Quadrupole Moments (Debye-Ang) + XX -27.2964 XY 0.1345 YY -26.7698 + XZ -0.0000 YZ 0.0000 ZZ -26.4831 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0367 XYZ -0.1047 + YYZ -0.4271 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4113 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.1065 XXXY 3.0972 XXYY -79.3246 + XYYY -1.6887 YYYY -76.9998 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0838 XYZZ -1.7384 YYZZ -20.6690 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0266 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003819 0.0006765 -0.0006765 0.0003818 -0.0000407 0.0000662 + 2 0.0004491 -0.0010335 0.0010335 -0.0004492 -0.0000229 -0.0000604 + 3 -0.0029386 0.0028580 0.0028580 -0.0029386 -0.0000526 0.0000430 + 7 8 9 10 11 12 + 1 0.0000560 -0.0000681 -0.0000642 0.0000642 0.0000681 -0.0000560 + 2 0.0000214 0.0000651 -0.0000610 0.0000610 -0.0000651 -0.0000214 + 3 -0.0000094 0.0000649 0.0000347 0.0000347 0.0000649 -0.0000094 + 13 14 + 1 0.0000408 -0.0000662 + 2 0.0000229 0.0000604 + 3 -0.0000526 0.0000430 + Max gradient component = 2.939E-03 + RMS gradient = 9.441E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998081 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018007 0.040378 0.077069 0.083210 0.084063 0.109639 + 0.124088 0.159997 0.172577 0.200321 0.220790 0.285935 + 0.347153 0.350412 0.351478 0.352784 0.356655 0.416380 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003997 + + Maximum Tolerance Cnvgd? + Gradient 0.000479 0.000300 NO + Displacement 0.002721 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003717 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22202729 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848770 1.82e-01 + 2 -155.4393295919 1.09e-02 + 3 -155.4624963258 2.82e-03 + 4 -155.4639796195 3.29e-04 + 5 -155.4639988122 1.82e-05 + 6 -155.4639988793 3.32e-06 + 7 -155.4639988812 3.46e-07 + 8 -155.4639988812 5.36e-08 + 9 -155.4639988812 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4639988812 + Total energy in the final basis set = -155.4639988812 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998881 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017063 0.026320 0.077171 0.083296 0.084050 0.103355 + 0.110038 0.126763 0.159996 0.160000 0.172051 0.197519 + 0.220751 0.287130 0.349727 0.350912 0.351447 0.352808 + 0.359449 0.464675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000062 + Step Taken. Stepsize is 0.005031 + + Maximum Tolerance Cnvgd? + Gradient 0.000083 0.000300 YES + Displacement 0.003404 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Final energy is -155.463998881232 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088050 +H 1 1.088379 2 106.912533 +C 1 1.541432 2 109.791706 3 117.325108 0 +H 4 1.085816 1 110.517116 2 -176.772248 0 +H 4 1.086110 1 110.584149 2 -56.891521 0 +H 4 1.086240 1 110.976085 2 63.211557 0 +C 1 1.550940 2 109.673016 3 -118.272502 0 +H 8 1.088050 1 109.673020 2 -35.337428 0 +H 8 1.088379 1 109.195426 2 -152.183969 0 +C 8 1.541432 1 112.743371 2 87.331277 0 +H 11 1.085816 8 110.517116 1 60.625604 0 +H 11 1.086110 8 110.584149 1 -179.493669 0 +H 11 1.086240 8 110.976085 1 -59.390591 0 +$end + +PES scan, value: -150.0000 energy: -155.4639988812 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848737 1.82e-01 + 2 -155.4393295886 1.09e-02 + 3 -155.4624963225 2.82e-03 + 4 -155.4639796162 3.29e-04 + 5 -155.4639988089 1.82e-05 + 6 -155.4639988760 3.32e-06 + 7 -155.4639988779 3.46e-07 + 8 -155.4639988779 5.36e-08 + 9 -155.4639988779 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4639988779 + Total energy in the final basis set = -155.4639988779 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.068296 0.078360 + 0.078385 0.083184 0.083184 0.083515 0.083515 0.103638 + 0.103642 0.120999 0.132113 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219544 0.219544 0.275714 + 0.283924 0.283924 0.350007 0.350007 0.350390 0.350390 + 0.352508 0.352508 0.352661 0.352661 0.353007 0.353007 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03666157 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02984494 + Step Taken. Stepsize is 0.253308 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253303 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867471 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.51529246 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541385 + C ( 3) 2.572415 1.550920 + C ( 4) 3.797204 2.572415 1.541385 + H ( 5) 1.086118 2.175508 3.512728 4.612439 + H ( 6) 1.085828 2.174327 2.807132 3.831044 1.760223 + H ( 7) 1.086226 2.180471 2.845148 4.294097 1.759843 1.759268 + H ( 8) 2.070105 1.088358 2.167866 2.574818 2.401144 2.389064 + H ( 9) 2.238903 1.088064 2.169105 3.094003 2.568658 3.116274 + H ( 10) 3.094003 2.169104 1.088064 2.238903 4.018111 3.526957 + H ( 11) 2.574818 2.167866 1.088358 2.070105 3.629087 2.430048 + H ( 12) 4.294098 2.845148 2.180471 1.086226 4.960627 4.525440 + H ( 13) 4.612438 3.512728 2.175508 1.086118 5.521604 4.551009 + H ( 14) 3.831044 2.807131 2.174327 1.085828 4.551009 3.635132 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000356 + H ( 9) 2.628103 1.750905 + H ( 10) 3.015908 3.021095 2.355041 + H ( 11) 2.751328 2.697637 3.021095 1.750905 + H ( 12) 4.823358 2.751329 3.015909 2.628102 3.000356 + H ( 13) 4.960626 3.629087 4.018112 2.568659 2.401143 1.759843 + H ( 14) 4.525439 2.430047 3.526956 3.116274 2.389064 1.759268 + H ( 13) + H ( 14) 1.760223 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421641509 1.82e-01 + 2 -155.4323474926 1.09e-02 + 3 -155.4555272457 2.82e-03 + 4 -155.4570171159 3.25e-04 + 5 -155.4570358203 1.89e-05 + 6 -155.4570358944 3.47e-06 + 7 -155.4570358966 4.91e-07 + 8 -155.4570358966 8.31e-08 + 9 -155.4570358966 8.06e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4570358966 + Total energy in the final basis set = -155.4570358966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0363 -11.0320 -11.0320 -1.0267 -0.9422 -0.8281 -0.7577 + -0.6076 -0.5543 -0.5538 -0.5287 -0.4818 -0.4806 -0.4333 -0.4234 + -0.4085 + -- Virtual -- + 0.5901 0.6202 0.6302 0.6827 0.6985 0.7273 0.7523 0.7533 + 0.7733 0.7743 0.7917 0.8075 0.8555 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175585 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.175585 + 5 H 0.056965 + 6 H 0.058101 + 7 H 0.054147 + 8 H 0.049906 + 9 H 0.053984 + 10 H 0.053984 + 11 H 0.049906 + 12 H 0.054147 + 13 H 0.056965 + 14 H 0.058101 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0437 + Tot 0.0437 + Quadrupole Moments (Debye-Ang) + XX -27.3927 XY 0.2041 YY -26.8259 + XZ -0.0000 YZ 0.0000 ZZ -26.3636 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7949 XYZ -0.2383 + YYZ -0.8217 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -399.7495 XXXY 1.5839 XXYY -76.6005 + XYYY -2.9986 YYYY -76.0029 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.4005 XYZZ -1.7096 YYZZ -21.8071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4450 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068255 0.0064425 -0.0064425 0.0068254 -0.0001899 0.0020869 + 2 0.0051347 -0.0060777 0.0060782 -0.0051350 0.0000198 -0.0010324 + 3 -0.0184845 0.0235161 0.0235160 -0.0184844 -0.0000292 -0.0006381 + 7 8 9 10 11 12 + 1 -0.0020793 0.0094272 -0.0102530 0.0102530 -0.0094272 0.0020793 + 2 0.0008943 -0.0042115 0.0032335 -0.0032335 0.0042114 -0.0008943 + 3 0.0011099 -0.0059469 0.0004727 0.0004728 -0.0059470 0.0011099 + 13 14 + 1 0.0001899 -0.0020869 + 2 -0.0000198 0.0010324 + 3 -0.0000292 -0.0006381 + Max gradient component = 2.352E-02 + RMS gradient = 7.916E-03 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457035897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.487 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930036 0.044999 0.045000 0.061524 0.068296 0.078385 + 0.078645 0.083184 0.083254 0.083515 0.083889 0.103641 + 0.103642 0.132113 0.146731 0.160000 0.182449 0.219544 + 0.220574 0.276492 0.283924 0.284799 0.350007 0.350099 + 0.350390 0.350825 0.352508 0.352614 0.352661 0.352671 + 0.353007 0.353201 1.085562 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063558 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00411562 + Step Taken. Stepsize is 0.169663 + + Maximum Tolerance Cnvgd? + Gradient 0.028828 0.000300 NO + Displacement 0.130397 0.001200 NO + Energy change 0.006963 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.181736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.33669347 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543286 + C ( 3) 2.581159 1.553817 + C ( 4) 3.806580 2.581159 1.543286 + H ( 5) 1.086239 2.177651 3.520351 4.620139 + H ( 6) 1.085188 2.162862 2.801036 3.820244 1.761341 + H ( 7) 1.086866 2.195299 2.870101 4.317950 1.758350 1.759239 + H ( 8) 2.097880 1.089222 2.154775 2.555142 2.431360 2.403891 + H ( 9) 2.215298 1.086919 2.188290 3.133337 2.540263 3.090083 + H ( 10) 3.133337 2.188290 1.086919 2.215298 4.057434 3.550011 + H ( 11) 2.555142 2.154775 1.089222 2.097880 3.610778 2.406551 + H ( 12) 4.317950 2.870102 2.195299 1.086866 4.983134 4.524320 + H ( 13) 4.620139 3.520351 2.177651 1.086239 5.527979 4.538975 + H ( 14) 3.820243 2.801035 2.162862 1.085188 4.538975 3.601862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030669 + H ( 9) 2.618190 1.747193 + H ( 10) 3.083392 3.013043 2.389393 + H ( 11) 2.732589 2.696070 3.013043 1.747193 + H ( 12) 4.866507 2.732590 3.083392 2.618190 3.030669 + H ( 13) 4.983133 3.610778 4.057434 2.540264 2.431359 1.758350 + H ( 14) 4.524319 2.406551 3.550011 3.090083 2.403892 1.759239 + H ( 13) + H ( 14) 1.761341 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321846063 1.82e-01 + 2 -155.4347843520 1.09e-02 + 3 -155.4580036553 2.83e-03 + 4 -155.4594968852 3.27e-04 + 5 -155.4595159082 1.87e-05 + 6 -155.4595159794 3.43e-06 + 7 -155.4595159815 4.25e-07 + 8 -155.4595159815 7.10e-08 + 9 -155.4595159815 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4595159815 + Total energy in the final basis set = -155.4595159815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0321 -11.0321 -1.0257 -0.9419 -0.8282 -0.7581 + -0.6069 -0.5541 -0.5530 -0.5295 -0.4817 -0.4772 -0.4327 -0.4238 + -0.4131 + -- Virtual -- + 0.5887 0.6203 0.6375 0.6805 0.6930 0.7269 0.7502 0.7527 + 0.7713 0.7741 0.7905 0.8117 0.8538 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176129 + 2 C -0.097048 + 3 C -0.097048 + 4 C -0.176129 + 5 H 0.057192 + 6 H 0.057282 + 7 H 0.055021 + 8 H 0.050310 + 9 H 0.053372 + 10 H 0.053372 + 11 H 0.050310 + 12 H 0.055021 + 13 H 0.057192 + 14 H 0.057282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -27.2976 XY 0.1685 YY -26.7980 + XZ -0.0000 YZ 0.0000 ZZ -26.4608 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5614 XYZ -0.2131 + YYZ -0.8378 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8840 + Hexadecapole Moments (Debye-Ang^3) + XXXX -400.9198 XXXY 1.3596 XXYY -76.7506 + XYYY -3.0818 YYYY -75.7717 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9099 XYZZ -1.5486 YYZZ -21.9291 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.6622 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028650 0.0062735 -0.0062735 0.0028650 0.0002478 -0.0003945 + 2 0.0030605 -0.0059033 0.0059036 -0.0030608 -0.0002110 -0.0000529 + 3 -0.0116636 0.0170640 0.0170638 -0.0116635 0.0001748 0.0003391 + 7 8 9 10 11 12 + 1 0.0005221 0.0036525 -0.0054659 0.0054659 -0.0036525 -0.0005221 + 2 -0.0000550 -0.0028881 0.0031929 -0.0031929 0.0028880 0.0000549 + 3 0.0000420 -0.0047707 -0.0011855 -0.0011854 -0.0047707 0.0000420 + 13 14 + 1 -0.0002478 0.0003945 + 2 0.0002110 0.0000529 + 3 0.0001748 0.0003391 + Max gradient component = 1.706E-02 + RMS gradient = 5.370E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459515982 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910448 0.033375 0.045000 0.045017 0.068296 0.078323 + 0.078385 0.083184 0.083286 0.083515 0.084206 0.103509 + 0.103642 0.126796 0.132113 0.159974 0.160000 0.209887 + 0.219544 0.221550 0.276541 0.283924 0.293291 0.350007 + 0.350127 0.350390 0.351600 0.352508 0.352655 0.352661 + 0.352779 0.353007 0.357905 1.117531 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000037 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301067 + Step Taken. Stepsize is 0.280527 + + Maximum Tolerance Cnvgd? + Gradient 0.008650 0.000300 NO + Displacement 0.197236 0.001200 NO + Energy change -0.002480 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242170 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.30474735 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540695 + C ( 3) 2.584808 1.554788 + C ( 4) 3.810329 2.584808 1.540695 + H ( 5) 1.086153 2.172419 3.521256 4.625478 + H ( 6) 1.085888 2.167492 2.822599 3.839443 1.759709 + H ( 7) 1.086183 2.187102 2.859737 4.306778 1.761421 1.759529 + H ( 8) 2.130139 1.088711 2.153715 2.549301 2.461783 2.453139 + H ( 9) 2.176331 1.087673 2.198714 3.171353 2.490212 3.068356 + H ( 10) 3.171353 2.198714 1.087673 2.176331 4.082904 3.607286 + H ( 11) 2.549301 2.153715 1.088711 2.130139 3.609794 2.438914 + H ( 12) 4.306779 2.859738 2.187102 1.086183 4.968907 4.526033 + H ( 13) 4.625478 3.521256 2.172419 1.086153 5.534519 4.567925 + H ( 14) 3.839443 2.822598 2.167492 1.085888 4.567925 3.628859 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050338 + H ( 9) 2.565099 1.743288 + H ( 10) 3.121977 2.996821 2.391735 + H ( 11) 2.686998 2.738721 2.996821 1.743288 + H ( 12) 4.846802 2.686999 3.121977 2.565099 3.050338 + H ( 13) 4.968906 3.609794 4.082905 2.490212 2.461783 1.761421 + H ( 14) 4.526033 2.438913 3.607286 3.068356 2.453139 1.759529 + H ( 13) + H ( 14) 1.759709 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3361775332 1.82e-01 + 2 -155.4367168901 1.09e-02 + 3 -155.4599153119 2.83e-03 + 4 -155.4614040470 3.31e-04 + 5 -155.4614235259 1.85e-05 + 6 -155.4614235950 3.43e-06 + 7 -155.4614235970 3.76e-07 + 8 -155.4614235970 5.87e-08 + 9 -155.4614235970 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4614235970 + Total energy in the final basis set = -155.4614235970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0256 -0.9428 -0.8279 -0.7583 + -0.6051 -0.5582 -0.5534 -0.5279 -0.4822 -0.4752 -0.4297 -0.4264 + -0.4157 + -- Virtual -- + 0.5923 0.6161 0.6425 0.6814 0.6898 0.7240 0.7463 0.7515 + 0.7720 0.7824 0.7921 0.8166 0.8496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176692 + 2 C -0.096763 + 3 C -0.096763 + 4 C -0.176692 + 5 H 0.057337 + 6 H 0.056436 + 7 H 0.056062 + 8 H 0.051104 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.051104 + 12 H 0.056062 + 13 H 0.057337 + 14 H 0.056436 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0147 + Tot 0.0147 + Quadrupole Moments (Debye-Ang) + XX -27.2456 XY 0.1541 YY -26.7562 + XZ -0.0000 YZ 0.0000 ZZ -26.5296 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2348 XYZ -0.1463 + YYZ -0.7312 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4826 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.3297 XXXY 1.0824 XXYY -76.8607 + XYYY -3.5679 YYYY -75.3727 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9500 XYZZ -1.6371 YYZZ -22.1326 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4909 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010412 0.0051592 -0.0051592 0.0010412 -0.0002298 -0.0004948 + 2 0.0017228 -0.0064622 0.0064624 -0.0017229 0.0002662 0.0002401 + 3 -0.0034619 0.0071241 0.0071240 -0.0034619 -0.0002574 -0.0000897 + 7 8 9 10 11 12 + 1 0.0001638 -0.0004534 0.0000023 -0.0000023 0.0004534 -0.0001638 + 2 -0.0000964 -0.0014139 0.0028124 -0.0028124 0.0014139 0.0000964 + 3 -0.0003438 -0.0016834 -0.0012878 -0.0012878 -0.0016835 -0.0003438 + 13 14 + 1 0.0002298 0.0004948 + 2 -0.0002662 -0.0002401 + 3 -0.0002574 -0.0000897 + Max gradient component = 7.124E-03 + RMS gradient = 2.676E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461423597 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874753 0.020911 0.045000 0.045008 0.068296 0.078385 + 0.078765 0.083184 0.083293 0.083515 0.084225 0.103642 + 0.104224 0.132113 0.145939 0.159994 0.160000 0.160798 + 0.213183 0.219544 0.230761 0.277834 0.283924 0.293352 + 0.350007 0.350128 0.350390 0.351633 0.352508 0.352656 + 0.352661 0.352780 0.353007 0.357816 1.181549 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001317 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085830 + Step Taken. Stepsize is 0.183348 + + Maximum Tolerance Cnvgd? + Gradient 0.005842 0.000300 NO + Displacement 0.100841 0.001200 NO + Energy change -0.001908 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177157 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25120620 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.583316 1.554484 + C ( 4) 3.809103 2.583316 1.542522 + H ( 5) 1.086131 2.175379 3.521336 4.631574 + H ( 6) 1.085715 2.173394 2.835625 3.848689 1.759345 + H ( 7) 1.086345 2.185461 2.843952 4.292556 1.760087 1.759060 + H ( 8) 2.147635 1.088714 2.165166 2.556932 2.481746 2.482111 + H ( 9) 2.165220 1.087649 2.187711 3.176638 2.481240 3.064031 + H ( 10) 3.176638 2.187711 1.087649 2.165220 4.077155 3.634444 + H ( 11) 2.556932 2.165166 1.088714 2.147635 3.622092 2.476362 + H ( 12) 4.292556 2.843953 2.185461 1.086345 4.958191 4.519131 + H ( 13) 4.631574 3.521336 2.175379 1.086131 5.545403 4.593306 + H ( 14) 3.848689 2.835625 2.173394 1.085715 4.593306 3.641525 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061232 + H ( 9) 2.543267 1.743866 + H ( 10) 3.123235 2.981425 2.349035 + H ( 11) 2.659212 2.786384 2.981425 1.743866 + H ( 12) 4.827295 2.659212 3.123235 2.543267 3.061232 + H ( 13) 4.958190 3.622092 4.077155 2.481240 2.481746 1.760087 + H ( 14) 4.519130 2.476362 3.634443 3.064031 2.482112 1.759060 + H ( 13) + H ( 14) 1.759345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309018134 1.82e-01 + 2 -155.4372797190 1.09e-02 + 3 -155.4604600431 2.83e-03 + 4 -155.4619490138 3.33e-04 + 5 -155.4619686834 1.85e-05 + 6 -155.4619687521 3.43e-06 + 7 -155.4619687541 3.65e-07 + 8 -155.4619687541 5.57e-08 + 9 -155.4619687541 6.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4619687541 + Total energy in the final basis set = -155.4619687541 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0252 -0.9422 -0.8283 -0.7582 + -0.6039 -0.5599 -0.5530 -0.5269 -0.4821 -0.4754 -0.4290 -0.4279 + -0.4151 + -- Virtual -- + 0.5957 0.6142 0.6409 0.6810 0.6889 0.7210 0.7458 0.7515 + 0.7724 0.7850 0.7917 0.8178 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176782 + 2 C -0.096586 + 3 C -0.096586 + 4 C -0.176782 + 5 H 0.057131 + 6 H 0.056240 + 7 H 0.056207 + 8 H 0.051602 + 9 H 0.052188 + 10 H 0.052188 + 11 H 0.051602 + 12 H 0.056207 + 13 H 0.057131 + 14 H 0.056240 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0046 + Tot 0.0046 + Quadrupole Moments (Debye-Ang) + XX -27.2341 XY 0.1199 YY -26.7411 + XZ -0.0000 YZ 0.0000 ZZ -26.5447 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0774 XYZ -0.1274 + YYZ -0.6576 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.0412 XXXY 0.7634 XXYY -76.9359 + XYYY -3.9864 YYYY -75.2531 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9418 XYZZ -1.7541 YYZZ -22.3824 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000927 0.0014563 -0.0014563 0.0000927 -0.0000757 -0.0001278 + 2 0.0003018 -0.0033905 0.0033905 -0.0003019 0.0000027 0.0002166 + 3 -0.0020023 0.0033971 0.0033971 -0.0020023 -0.0001293 0.0001569 + 7 8 9 10 11 12 + 1 0.0005001 -0.0010285 0.0005546 -0.0005546 0.0010285 -0.0005001 + 2 -0.0002297 -0.0000291 0.0012398 -0.0012398 0.0000291 0.0002297 + 3 -0.0003002 -0.0002853 -0.0008370 -0.0008370 -0.0002853 -0.0003002 + 13 14 + 1 0.0000757 0.0001278 + 2 -0.0000027 -0.0002166 + 3 -0.0001293 0.0001569 + Max gradient component = 3.397E-03 + RMS gradient = 1.262E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461968754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840471 0.016748 0.045000 0.045005 0.068296 0.078385 + 0.078620 0.083184 0.083340 0.083515 0.084063 0.103642 + 0.104295 0.132113 0.138612 0.160000 0.160000 0.160000 + 0.160005 0.161451 0.207103 0.219544 0.222772 0.279132 + 0.283924 0.298697 0.350007 0.350239 0.350390 0.351551 + 0.352508 0.352661 0.352693 0.352779 0.353007 0.358614 + 1.234599 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000887 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019436 + Step Taken. Stepsize is 0.081615 + + Maximum Tolerance Cnvgd? + Gradient 0.004908 0.000300 NO + Displacement 0.043034 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090527 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29763115 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540893 + C ( 3) 2.581723 1.555906 + C ( 4) 3.805148 2.581723 1.540893 + H ( 5) 1.086269 2.175209 3.521289 4.632589 + H ( 6) 1.085982 2.173619 2.839984 3.848842 1.760660 + H ( 7) 1.086150 2.179178 2.830482 4.277679 1.760225 1.759896 + H ( 8) 2.148776 1.088046 2.174649 2.565908 2.484366 2.487930 + H ( 9) 2.160381 1.087922 2.180180 3.174643 2.479034 3.061975 + H ( 10) 3.174643 2.180180 1.087922 2.160381 4.069487 3.643364 + H ( 11) 2.565908 2.174649 1.088046 2.148776 3.633151 2.497620 + H ( 12) 4.277680 2.830483 2.179178 1.086150 4.946245 4.507694 + H ( 13) 4.632589 3.521289 2.175209 1.086269 5.549629 4.603059 + H ( 14) 3.848842 2.839983 2.173619 1.085982 4.603059 3.642056 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058262 + H ( 9) 2.529034 1.745993 + H ( 10) 3.113916 2.975136 2.320684 + H ( 11) 2.647885 2.811347 2.975136 1.745993 + H ( 12) 4.805387 2.647886 3.113916 2.529034 3.058262 + H ( 13) 4.946244 3.633151 4.069487 2.479034 2.484366 1.760225 + H ( 14) 4.507693 2.497619 3.643364 3.061975 2.487931 1.759896 + H ( 13) + H ( 14) 1.760660 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337451326 1.82e-01 + 2 -155.4374153511 1.09e-02 + 3 -155.4605553021 2.83e-03 + 4 -155.4620414926 3.31e-04 + 5 -155.4620609562 1.83e-05 + 6 -155.4620610238 3.36e-06 + 7 -155.4620610258 3.61e-07 + 8 -155.4620610258 5.43e-08 + 9 -155.4620610258 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620610258 + Total energy in the final basis set = -155.4620610258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0254 -0.9426 -0.8280 -0.7580 + -0.6037 -0.5610 -0.5534 -0.5268 -0.4814 -0.4758 -0.4299 -0.4275 + -0.4144 + -- Virtual -- + 0.5974 0.6146 0.6393 0.6817 0.6896 0.7199 0.7454 0.7505 + 0.7730 0.7870 0.7921 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176721 + 2 C -0.096591 + 3 C -0.096591 + 4 C -0.176721 + 5 H 0.057084 + 6 H 0.056205 + 7 H 0.056212 + 8 H 0.051821 + 9 H 0.051991 + 10 H 0.051991 + 11 H 0.051821 + 12 H 0.056212 + 13 H 0.057084 + 14 H 0.056205 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2531 XY 0.1257 YY -26.7424 + XZ -0.0000 YZ 0.0000 ZZ -26.5363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0040 XYZ -0.1316 + YYZ -0.6227 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.4241 XXXY 0.5452 XXYY -76.8880 + XYYY -4.3573 YYYY -75.1720 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8299 XYZZ -1.8861 YYZZ -22.4974 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006671 0.0013130 -0.0013130 0.0006671 0.0000606 -0.0002381 + 2 0.0007220 -0.0013002 0.0013003 -0.0007220 0.0000736 0.0001250 + 3 -0.0014802 0.0014144 0.0014144 -0.0014802 0.0000335 -0.0000694 + 7 8 9 10 11 12 + 1 -0.0000411 -0.0000520 0.0003749 -0.0003749 0.0000520 0.0000411 + 2 0.0000156 0.0000155 0.0001275 -0.0001275 -0.0000155 -0.0000156 + 3 0.0000460 0.0001293 -0.0000736 -0.0000736 0.0001293 0.0000460 + 13 14 + 1 -0.0000606 0.0002381 + 2 -0.0000736 -0.0001250 + 3 0.0000334 -0.0000694 + Max gradient component = 1.480E-03 + RMS gradient = 6.490E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462061026 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018105 0.044979 0.077649 0.083325 0.083880 0.104121 + 0.132468 0.160120 0.165005 0.197409 0.221458 0.280143 + 0.314533 0.350348 0.351683 0.352747 0.352962 0.362995 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000947 + Step Taken. Stepsize is 0.008185 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.005272 0.001200 NO + Energy change -0.000092 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011393 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27755790 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541941 + C ( 3) 2.581707 1.555216 + C ( 4) 3.805998 2.581707 1.541941 + H ( 5) 1.086136 2.175916 3.520986 4.633123 + H ( 6) 1.085896 2.175852 2.841596 3.851546 1.760135 + H ( 7) 1.086153 2.180268 2.830854 4.278997 1.759882 1.759118 + H ( 8) 2.149447 1.088109 2.174187 2.565567 2.485015 2.490084 + H ( 9) 2.162824 1.087858 2.177995 3.172760 2.482032 3.064740 + H ( 10) 3.172760 2.177995 1.087858 2.162824 4.067131 3.643227 + H ( 11) 2.565567 2.174187 1.088109 2.149447 3.632622 2.498472 + H ( 12) 4.278997 2.830854 2.180268 1.086153 4.947287 4.510790 + H ( 13) 4.633123 3.520986 2.175916 1.086136 5.549882 4.605371 + H ( 14) 3.851545 2.841595 2.175852 1.085896 4.605371 3.646987 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058996 + H ( 9) 2.531375 1.746419 + H ( 10) 3.112174 2.973893 2.316062 + H ( 11) 2.648200 2.810592 2.973893 1.746419 + H ( 12) 4.807052 2.648201 3.112174 2.531375 3.058996 + H ( 13) 4.947286 3.632622 4.067132 2.482032 2.485015 1.759882 + H ( 14) 4.510789 2.498472 3.643227 3.064740 2.490084 1.759118 + H ( 13) + H ( 14) 1.760135 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320910877 1.82e-01 + 2 -155.4374158867 1.09e-02 + 3 -155.4605579623 2.83e-03 + 4 -155.4620448475 3.31e-04 + 5 -155.4620643016 1.84e-05 + 6 -155.4620643694 3.37e-06 + 7 -155.4620643713 3.62e-07 + 8 -155.4620643714 5.49e-08 + 9 -155.4620643714 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620643714 + Total energy in the final basis set = -155.4620643714 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9423 -0.8282 -0.7580 + -0.6036 -0.5608 -0.5532 -0.5265 -0.4815 -0.4761 -0.4299 -0.4277 + -0.4142 + -- Virtual -- + 0.5974 0.6148 0.6388 0.6813 0.6897 0.7196 0.7457 0.7510 + 0.7730 0.7865 0.7918 0.8177 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176777 + 2 C -0.096563 + 3 C -0.096563 + 4 C -0.176777 + 5 H 0.057068 + 6 H 0.056254 + 7 H 0.056160 + 8 H 0.051819 + 9 H 0.052038 + 10 H 0.052038 + 11 H 0.051819 + 12 H 0.056160 + 13 H 0.057068 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2529 XY 0.1173 YY -26.7441 + XZ -0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0208 XYZ -0.1291 + YYZ -0.6258 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9120 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5298 XXXY 0.5741 XXYY -76.9153 + XYYY -4.2973 YYYY -75.1774 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8495 XYZZ -1.8747 YYZZ -22.4995 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003997 0.0007066 -0.0007066 0.0003997 -0.0000262 0.0000951 + 2 0.0004977 -0.0011404 0.0011404 -0.0004978 -0.0000408 -0.0000048 + 3 -0.0020881 0.0020826 0.0020826 -0.0020881 0.0000043 0.0000082 + 7 8 9 10 11 12 + 1 0.0000150 -0.0001041 -0.0000580 0.0000580 0.0001041 -0.0000150 + 2 -0.0000139 0.0000097 0.0000019 -0.0000019 -0.0000097 0.0000139 + 3 -0.0000622 0.0000376 0.0000176 0.0000176 0.0000376 -0.0000622 + 13 14 + 1 0.0000262 -0.0000951 + 2 0.0000408 0.0000048 + 3 0.0000043 0.0000082 + Max gradient component = 2.088E-03 + RMS gradient = 7.217E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462064371 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017513 0.043989 0.076273 0.083268 0.083835 0.110060 + 0.127607 0.160070 0.171711 0.197439 0.221457 0.284922 + 0.348240 0.350705 0.351718 0.352745 0.357148 0.418327 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003616 + + Maximum Tolerance Cnvgd? + Gradient 0.000476 0.000300 NO + Displacement 0.002368 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004699 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28266375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748267 1.82e-01 + 2 -155.4374175004 1.09e-02 + 3 -155.4605587885 2.83e-03 + 4 -155.4620455179 3.31e-04 + 5 -155.4620649643 1.83e-05 + 6 -155.4620650320 3.36e-06 + 7 -155.4620650340 3.62e-07 + 8 -155.4620650340 5.49e-08 + 9 -155.4620650340 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620650340 + Total energy in the final basis set = -155.4620650340 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 1.97 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065034 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017275 0.040058 0.045000 0.075988 0.083295 0.083827 + 0.111535 0.128201 0.132113 0.160072 0.170110 0.195686 + 0.221534 0.283924 0.287563 0.349721 0.350937 0.351649 + 0.352750 0.360135 0.424108 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000010 + Step Taken. Stepsize is 0.001543 + + Maximum Tolerance Cnvgd? + Gradient 0.000040 0.000300 YES + Displacement 0.001029 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Final energy is -155.462065034016 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087835 +H 1 1.088117 2 106.760425 +C 1 1.541608 2 109.446075 3 117.065301 0 +H 4 1.085902 1 110.558377 2 -176.425986 0 +H 4 1.086179 1 110.583611 2 -56.519165 0 +H 4 1.086183 1 110.920406 2 63.561060 0 +C 1 1.555549 2 109.741570 3 -118.476859 0 +H 8 1.087835 1 109.741571 2 -19.815177 0 +H 8 1.088117 1 109.409045 2 -136.641019 0 +C 8 1.541608 1 112.936662 2 102.592400 0 +H 11 1.085902 8 110.558376 1 61.001309 0 +H 11 1.086179 8 110.583612 1 -179.091869 0 +H 11 1.086183 8 110.920406 1 -59.011644 0 +$end + +PES scan, value: -135.0000 energy: -155.4620650340 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748253 1.82e-01 + 2 -155.4374174990 1.09e-02 + 3 -155.4605587871 2.83e-03 + 4 -155.4620455165 3.31e-04 + 5 -155.4620649629 1.83e-05 + 6 -155.4620650306 3.36e-06 + 7 -155.4620650326 3.62e-07 + 8 -155.4620650326 5.49e-08 + 9 -155.4620650326 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4620650326 + Total energy in the final basis set = -155.4620650326 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 2.27 s wall 0.15 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065033 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.068143 0.078289 + 0.078303 0.083223 0.083223 0.083490 0.083490 0.103916 + 0.103918 0.121248 0.132304 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219524 0.219524 0.271847 + 0.283769 0.283769 0.350312 0.350312 0.350640 0.350640 + 0.352575 0.352575 0.352579 0.352579 0.352906 0.352906 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03610668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03035503 + Step Taken. Stepsize is 0.253326 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253325 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.877312 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.65540689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.579322 1.555499 + C ( 4) 3.694390 2.579322 1.541573 + H ( 5) 1.086182 2.175685 3.519284 4.532225 + H ( 6) 1.085913 2.175128 2.817269 3.634008 1.760338 + H ( 7) 1.086171 2.179894 2.848462 4.210748 1.759978 1.759329 + H ( 8) 2.070484 1.088099 2.174564 2.549296 2.401575 2.390538 + H ( 9) 2.234710 1.087852 2.173964 3.221372 2.561612 3.113765 + H ( 10) 3.221372 2.173964 1.087852 2.234710 4.113839 3.670453 + H ( 11) 2.549296 2.174564 1.088099 2.070484 3.618396 2.485576 + H ( 12) 4.210748 2.848462 2.179894 1.086171 4.888491 4.316205 + H ( 13) 4.532225 3.519283 2.175685 1.086182 5.458300 4.396997 + H ( 14) 3.634007 2.817268 2.175128 1.085913 4.396997 3.300129 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000078 + H ( 9) 2.624214 1.748717 + H ( 10) 3.206087 2.971979 2.305166 + H ( 11) 2.620142 2.809040 2.971979 1.748717 + H ( 12) 4.811574 2.620143 3.206087 2.624214 3.000078 + H ( 13) 4.888491 3.618396 4.113839 2.561612 2.401575 1.759978 + H ( 14) 4.316205 2.485575 3.670452 3.113765 2.390538 1.759329 + H ( 13) + H ( 14) 1.760338 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363093626 1.82e-01 + 2 -155.4311222475 1.09e-02 + 3 -155.4542823070 2.83e-03 + 4 -155.4557756795 3.27e-04 + 5 -155.4557946259 1.89e-05 + 6 -155.4557947010 3.46e-06 + 7 -155.4557947032 5.13e-07 + 8 -155.4557947033 8.48e-08 + 9 -155.4557947033 8.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.40s wall 0.00s + SCF energy in the final basis set = -155.4557947033 + Total energy in the final basis set = -155.4557947033 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0363 -11.0360 -11.0321 -11.0321 -1.0259 -0.9418 -0.8291 -0.7571 + -0.6041 -0.5612 -0.5534 -0.5240 -0.4851 -0.4778 -0.4334 -0.4230 + -0.4076 + -- Virtual -- + 0.5864 0.6222 0.6268 0.6829 0.7006 0.7174 0.7485 0.7526 + 0.7753 0.7769 0.7898 0.8125 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175290 + 2 C -0.098161 + 3 C -0.098161 + 4 C -0.175290 + 5 H 0.056842 + 6 H 0.057733 + 7 H 0.054291 + 8 H 0.050459 + 9 H 0.054126 + 10 H 0.054126 + 11 H 0.050459 + 12 H 0.054291 + 13 H 0.056842 + 14 H 0.057733 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.3658 XY 0.2147 YY -26.8145 + XZ -0.0000 YZ 0.0000 ZZ -26.3886 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7619 XYZ -0.2189 + YYZ -1.0669 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1138 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.0733 XXXY -1.3207 XXYY -73.4365 + XYYY -5.9761 YYYY -73.8059 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -76.8735 XYZZ -1.9257 YYZZ -23.9770 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -68.9613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0075751 0.0082475 -0.0082475 0.0075751 -0.0001316 0.0020348 + 2 0.0068150 -0.0081867 0.0081872 -0.0068154 -0.0000108 -0.0008904 + 3 -0.0163109 0.0213802 0.0213800 -0.0163108 0.0001091 -0.0008792 + 7 8 9 10 11 12 + 1 -0.0019509 0.0089710 -0.0101372 0.0101372 -0.0089710 0.0019509 + 2 0.0007326 -0.0039565 0.0036660 -0.0036660 0.0039563 -0.0007326 + 3 0.0013048 -0.0072440 0.0016401 0.0016402 -0.0072441 0.0013048 + 13 14 + 1 0.0001316 -0.0020348 + 2 0.0000108 0.0008904 + 3 0.0001091 -0.0008792 + Max gradient component = 2.138E-02 + RMS gradient = 7.688E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455794703 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.486 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932214 0.045000 0.045000 0.061897 0.068143 0.078303 + 0.078515 0.083223 0.083282 0.083490 0.083890 0.103918 + 0.103921 0.132304 0.147765 0.160000 0.184853 0.219524 + 0.220007 0.272245 0.283769 0.284411 0.350312 0.350417 + 0.350640 0.351163 0.352575 0.352579 0.352579 0.352677 + 0.352906 0.353108 1.083115 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058639 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409353 + Step Taken. Stepsize is 0.168888 + + Maximum Tolerance Cnvgd? + Gradient 0.027470 0.000300 NO + Displacement 0.126695 0.001200 NO + Energy change 0.006270 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177637 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52622387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543186 + C ( 3) 2.585646 1.557394 + C ( 4) 3.700131 2.585647 1.543186 + H ( 5) 1.086281 2.177601 3.524834 4.536142 + H ( 6) 1.085342 2.163752 2.808544 3.619608 1.761426 + H ( 7) 1.086762 2.193993 2.870682 4.229217 1.758612 1.759326 + H ( 8) 2.098457 1.089088 2.160887 2.531876 2.431750 2.406295 + H ( 9) 2.211394 1.086705 2.192040 3.254771 2.534271 3.088002 + H ( 10) 3.254771 2.192040 1.086705 2.211394 4.148315 3.684637 + H ( 11) 2.531876 2.160887 1.089088 2.098457 3.601629 2.468853 + H ( 12) 4.229217 2.870682 2.193993 1.086762 4.905456 4.308930 + H ( 13) 4.536142 3.524834 2.177601 1.086281 5.460920 4.381064 + H ( 14) 3.619608 2.808544 2.163752 1.085342 4.381064 3.264773 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030231 + H ( 9) 2.613573 1.745308 + H ( 10) 3.267123 2.958519 2.345769 + H ( 11) 2.603415 2.807391 2.958519 1.745308 + H ( 12) 4.846392 2.603416 3.267123 2.613573 3.030231 + H ( 13) 4.905456 3.601629 4.148315 2.534272 2.431750 1.758612 + H ( 14) 4.308930 2.468853 3.684637 3.088002 2.406295 1.759326 + H ( 13) + H ( 14) 1.761426 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283002943 1.81e-01 + 2 -155.4336223968 1.09e-02 + 3 -155.4568176261 2.83e-03 + 4 -155.4583130220 3.29e-04 + 5 -155.4583323063 1.87e-05 + 6 -155.4583323780 3.40e-06 + 7 -155.4583323801 4.42e-07 + 8 -155.4583323801 7.18e-08 + 9 -155.4583323801 7.97e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4583323801 + Total energy in the final basis set = -155.4583323801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0365 -11.0322 -11.0322 -1.0252 -0.9416 -0.8291 -0.7575 + -0.6037 -0.5620 -0.5519 -0.5248 -0.4813 -0.4788 -0.4317 -0.4235 + -0.4128 + -- Virtual -- + 0.5870 0.6211 0.6335 0.6801 0.6948 0.7180 0.7461 0.7533 + 0.7741 0.7769 0.7891 0.8158 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175856 + 2 C -0.097643 + 3 C -0.097643 + 4 C -0.175856 + 5 H 0.057075 + 6 H 0.056991 + 7 H 0.055090 + 8 H 0.050727 + 9 H 0.053615 + 10 H 0.053615 + 11 H 0.050727 + 12 H 0.055090 + 13 H 0.057075 + 14 H 0.056991 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -27.2594 XY 0.1636 YY -26.7835 + XZ -0.0000 YZ 0.0000 ZZ -26.5043 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5716 XYZ -0.1846 + YYZ -1.0744 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1737 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.5480 XXXY -1.4749 XXYY -73.4730 + XYYY -6.0113 YYYY -73.5459 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.2464 XYZZ -1.7476 YYZZ -24.1037 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0032932 0.0077851 -0.0077851 0.0032932 0.0002719 -0.0003086 + 2 0.0039029 -0.0081180 0.0081183 -0.0039031 -0.0002407 0.0000044 + 3 -0.0099755 0.0156295 0.0156294 -0.0099754 0.0002357 0.0003168 + 7 8 9 10 11 12 + 1 0.0004569 0.0032431 -0.0055293 0.0055293 -0.0032431 -0.0004569 + 2 -0.0001042 -0.0026565 0.0037865 -0.0037865 0.0026564 0.0001042 + 3 -0.0000517 -0.0056377 -0.0005172 -0.0005171 -0.0056377 -0.0000517 + 13 14 + 1 -0.0002719 0.0003086 + 2 0.0002407 -0.0000044 + 3 0.0002357 0.0003168 + Max gradient component = 1.563E-02 + RMS gradient = 5.307E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458332380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911793 0.032114 0.045000 0.045002 0.068143 0.078287 + 0.078303 0.083223 0.083300 0.083490 0.084194 0.103855 + 0.103918 0.129366 0.132304 0.159982 0.160000 0.212556 + 0.219524 0.222295 0.272602 0.283769 0.291909 0.350312 + 0.350422 0.350640 0.351882 0.352575 0.352579 0.352579 + 0.352759 0.352906 0.358377 1.116605 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000033 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00332679 + Calculated Step too Large. Step scaled by 0.999734 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008708 0.000300 NO + Displacement 0.201391 0.001200 NO + Energy change -0.002538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.251911 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52161315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540578 + C ( 3) 2.586932 1.557692 + C ( 4) 3.701425 2.586932 1.540578 + H ( 5) 1.086177 2.172826 3.524092 4.540832 + H ( 6) 1.086020 2.167779 2.826523 3.635416 1.759756 + H ( 7) 1.086113 2.185978 2.857798 4.215043 1.761654 1.759572 + H ( 8) 2.133470 1.088660 2.160025 2.532492 2.464753 2.459208 + H ( 9) 2.171529 1.087542 2.200987 3.287488 2.485285 3.065263 + H ( 10) 3.287488 2.200987 1.087542 2.171529 4.169850 3.731406 + H ( 11) 2.532492 2.160025 1.088660 2.133470 3.603186 2.512550 + H ( 12) 4.215044 2.857798 2.185978 1.086113 4.891332 4.305855 + H ( 13) 4.540832 3.524092 2.172826 1.086177 5.467820 4.408152 + H ( 14) 3.635416 2.826523 2.167779 1.086020 4.408152 3.288467 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052062 + H ( 9) 2.558265 1.741590 + H ( 10) 3.303262 2.931208 2.357045 + H ( 11) 2.563036 2.848723 2.931208 1.741590 + H ( 12) 4.822989 2.563036 3.303262 2.558265 3.052062 + H ( 13) 4.891331 3.603186 4.169850 2.485285 2.464753 1.761654 + H ( 14) 4.305854 2.512550 3.731406 3.065263 2.459208 1.759572 + H ( 13) + H ( 14) 1.759756 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329649335 1.82e-01 + 2 -155.4357981588 1.09e-02 + 3 -155.4589726320 2.83e-03 + 4 -155.4604628478 3.34e-04 + 5 -155.4604826689 1.84e-05 + 6 -155.4604827380 3.36e-06 + 7 -155.4604827399 3.84e-07 + 8 -155.4604827399 5.77e-08 + 9 -155.4604827399 7.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604827399 + Total energy in the final basis set = -155.4604827399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0372 -11.0368 -11.0320 -11.0320 -1.0253 -0.9424 -0.8288 -0.7576 + -0.6016 -0.5664 -0.5520 -0.5235 -0.4801 -0.4789 -0.4274 -0.4270 + -0.4158 + -- Virtual -- + 0.5926 0.6151 0.6387 0.6808 0.6912 0.7163 0.7440 0.7524 + 0.7744 0.7849 0.7917 0.8205 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176478 + 2 C -0.097192 + 3 C -0.097192 + 4 C -0.176478 + 5 H 0.057218 + 6 H 0.056185 + 7 H 0.056129 + 8 H 0.051433 + 9 H 0.052705 + 10 H 0.052705 + 11 H 0.051433 + 12 H 0.056129 + 13 H 0.057218 + 14 H 0.056185 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1929 XY 0.1292 YY -26.7311 + XZ -0.0000 YZ 0.0000 ZZ -26.5991 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2273 XYZ -0.1431 + YYZ -0.9375 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.3774 XXXY -1.7956 XXYY -73.5548 + XYYY -6.5758 YYYY -73.1209 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1898 XYZZ -1.8805 YYZZ -24.3423 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.2278 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007512 0.0055265 -0.0055265 0.0007512 -0.0002145 -0.0005855 + 2 0.0013596 -0.0070978 0.0070979 -0.0013597 0.0002580 0.0003831 + 3 -0.0015723 0.0052756 0.0052755 -0.0015723 -0.0001314 -0.0000079 + 7 8 9 10 11 12 + 1 0.0001613 -0.0006930 -0.0000589 0.0000589 0.0006930 -0.0001613 + 2 -0.0001631 -0.0012084 0.0033186 -0.0033186 0.0012084 0.0001631 + 3 -0.0004636 -0.0019472 -0.0011532 -0.0011531 -0.0019473 -0.0004636 + 13 14 + 1 0.0002145 0.0005855 + 2 -0.0002580 -0.0003831 + 3 -0.0001314 -0.0000078 + Max gradient component = 7.098E-03 + RMS gradient = 2.513E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460482740 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872592 0.019940 0.045000 0.045014 0.068143 0.078303 + 0.078740 0.083223 0.083302 0.083490 0.084232 0.103918 + 0.104533 0.132304 0.145747 0.159996 0.160000 0.160687 + 0.216082 0.219524 0.232711 0.273856 0.283769 0.292012 + 0.350312 0.350436 0.350640 0.351935 0.352575 0.352579 + 0.352580 0.352764 0.352906 0.358282 1.187347 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001616 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00103202 + Step Taken. Stepsize is 0.206093 + + Maximum Tolerance Cnvgd? + Gradient 0.006487 0.000300 NO + Displacement 0.107377 0.001200 NO + Energy change -0.002150 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.188276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.46779597 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542639 + C ( 3) 2.585261 1.556638 + C ( 4) 3.699827 2.585261 1.542639 + H ( 5) 1.086159 2.176072 3.523824 4.547729 + H ( 6) 1.085871 2.174810 2.840534 3.645740 1.759232 + H ( 7) 1.086204 2.183796 2.841360 4.199147 1.760274 1.758979 + H ( 8) 2.153388 1.088553 2.170704 2.545474 2.486815 2.493218 + H ( 9) 2.158505 1.087588 2.187927 3.292681 2.475499 3.060326 + H ( 10) 3.292681 2.187927 1.087588 2.158505 4.164402 3.756042 + H ( 11) 2.545474 2.170704 1.088553 2.153388 3.616695 2.559921 + H ( 12) 4.199147 2.841361 2.183796 1.086204 4.881721 4.297903 + H ( 13) 4.547729 3.523824 2.176072 1.086159 5.480052 4.435195 + H ( 14) 3.645740 2.840533 2.174810 1.085871 4.435195 3.305047 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064098 + H ( 9) 2.531657 1.742928 + H ( 10) 3.307689 2.905876 2.317073 + H ( 11) 2.540692 2.892935 2.905876 1.742928 + H ( 12) 4.799874 2.540692 3.307689 2.531657 3.064098 + H ( 13) 4.881720 3.616695 4.164402 2.475499 2.486815 1.760274 + H ( 14) 4.297902 2.559921 3.756042 3.060326 2.493218 1.758979 + H ( 13) + H ( 14) 1.759232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3281919911 1.81e-01 + 2 -155.4364622577 1.09e-02 + 3 -155.4596146741 2.83e-03 + 4 -155.4611047807 3.36e-04 + 5 -155.4611247911 1.84e-05 + 6 -155.4611248595 3.35e-06 + 7 -155.4611248615 3.70e-07 + 8 -155.4611248615 5.40e-08 + 9 -155.4611248615 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4611248615 + Total energy in the final basis set = -155.4611248615 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0319 -11.0319 -1.0248 -0.9418 -0.8294 -0.7573 + -0.6000 -0.5684 -0.5516 -0.5225 -0.4801 -0.4790 -0.4304 -0.4249 + -0.4152 + -- Virtual -- + 0.5969 0.6126 0.6377 0.6806 0.6897 0.7138 0.7441 0.7524 + 0.7749 0.7876 0.7914 0.8220 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096954 + 3 C -0.096954 + 4 C -0.176603 + 5 H 0.057003 + 6 H 0.055943 + 7 H 0.056286 + 8 H 0.052086 + 9 H 0.052240 + 10 H 0.052240 + 11 H 0.052086 + 12 H 0.056286 + 13 H 0.057003 + 14 H 0.055943 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.1811 XY 0.0859 YY -26.7073 + XZ -0.0000 YZ 0.0000 ZZ -26.6233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0701 XYZ -0.1405 + YYZ -0.8422 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0374 XXXY -2.2072 XXYY -73.6552 + XYYY -7.0923 YYYY -72.9000 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1726 XYZZ -2.0716 YYZZ -24.6285 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3472 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004556 0.0006795 -0.0006795 -0.0004556 -0.0000419 -0.0001543 + 2 -0.0004600 -0.0026354 0.0026354 0.0004600 -0.0000292 0.0003076 + 3 0.0000015 0.0014000 0.0013999 0.0000015 -0.0000792 0.0001895 + 7 8 9 10 11 12 + 1 0.0004515 -0.0011701 0.0005202 -0.0005202 0.0011701 -0.0004515 + 2 -0.0002781 0.0000504 0.0014235 -0.0014235 -0.0000505 0.0002780 + 3 -0.0004729 -0.0002176 -0.0008212 -0.0008212 -0.0002176 -0.0004729 + 13 14 + 1 0.0000419 0.0001543 + 2 0.0000292 -0.0003076 + 3 -0.0000793 0.0001895 + Max gradient component = 2.635E-03 + RMS gradient = 8.408E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461124861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.836293 0.016513 0.045000 0.045087 0.068143 0.078303 + 0.078519 0.083223 0.083324 0.083490 0.084044 0.103918 + 0.104674 0.132304 0.140563 0.160000 0.160000 0.160000 + 0.160017 0.161348 0.210469 0.219524 0.223854 0.275049 + 0.283769 0.297249 0.350312 0.350488 0.350640 0.351831 + 0.352575 0.352579 0.352604 0.352763 0.352906 0.358387 + 1.243709 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001126 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019903 + Step Taken. Stepsize is 0.081054 + + Maximum Tolerance Cnvgd? + Gradient 0.005519 0.000300 NO + Displacement 0.044360 0.001200 NO + Energy change -0.000642 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082754 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49539466 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540983 + C ( 3) 2.585008 1.558140 + C ( 4) 3.698007 2.585008 1.540983 + H ( 5) 1.086287 2.175477 3.524472 4.550408 + H ( 6) 1.086150 2.175708 2.846235 3.649005 1.760537 + H ( 7) 1.086006 2.177147 2.830448 4.187106 1.760401 1.759869 + H ( 8) 2.154181 1.087808 2.179333 2.557331 2.487975 2.500203 + H ( 9) 2.152978 1.087908 2.180557 3.291749 2.472564 3.058272 + H ( 10) 3.291749 2.180557 1.087908 2.152978 4.158305 3.763943 + H ( 11) 2.557331 2.179333 1.087808 2.154181 3.628491 2.583579 + H ( 12) 4.187107 2.830448 2.177147 1.086006 4.873158 4.290389 + H ( 13) 4.550408 3.524472 2.175477 1.086287 5.485511 4.446694 + H ( 14) 3.649005 2.846235 2.175708 1.086150 4.446694 3.310995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060552 + H ( 9) 2.515373 1.745338 + H ( 10) 3.301700 2.896897 2.292688 + H ( 11) 2.535676 2.913536 2.896897 1.745338 + H ( 12) 4.780405 2.535676 3.301700 2.515373 3.060552 + H ( 13) 4.873157 3.628491 4.158305 2.472564 2.487975 1.760401 + H ( 14) 4.290389 2.583578 3.763943 3.058272 2.500203 1.759869 + H ( 13) + H ( 14) 1.760537 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3310638323 1.82e-01 + 2 -155.4365971252 1.09e-02 + 3 -155.4597118364 2.83e-03 + 4 -155.4611993982 3.34e-04 + 5 -155.4612191810 1.83e-05 + 6 -155.4612192486 3.27e-06 + 7 -155.4612192505 3.67e-07 + 8 -155.4612192505 5.30e-08 + 9 -155.4612192505 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 1.00s + SCF energy in the final basis set = -155.4612192505 + Total energy in the final basis set = -155.4612192505 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9422 -0.8291 -0.7570 + -0.5996 -0.5696 -0.5520 -0.5225 -0.4794 -0.4794 -0.4315 -0.4244 + -0.4145 + -- Virtual -- + 0.5985 0.6131 0.6361 0.6815 0.6906 0.7130 0.7438 0.7513 + 0.7751 0.7894 0.7918 0.8224 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176570 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176570 + 5 H 0.056985 + 6 H 0.055890 + 7 H 0.056281 + 8 H 0.052364 + 9 H 0.052000 + 10 H 0.052000 + 11 H 0.052364 + 12 H 0.056281 + 13 H 0.056985 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0194 + Tot 0.0194 + Quadrupole Moments (Debye-Ang) + XX -27.1980 XY 0.0923 YY -26.7044 + XZ -0.0000 YZ 0.0000 ZZ -26.6195 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0171 XYZ -0.1546 + YYZ -0.8016 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.8675 XXXY -2.4586 XXYY -73.6812 + XYYY -7.4709 YYYY -72.7626 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1206 XYZZ -2.2386 YYZZ -24.7283 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000456 0.0003916 -0.0003916 0.0000456 0.0000937 -0.0002348 + 2 0.0000734 -0.0000620 0.0000620 -0.0000734 0.0000335 0.0002138 + 3 0.0005769 -0.0005448 -0.0005448 0.0005769 0.0000806 -0.0000571 + 7 8 9 10 11 12 + 1 -0.0001030 -0.0001018 0.0004198 -0.0004198 0.0001018 0.0001030 + 2 -0.0000434 -0.0000504 0.0001959 -0.0001959 0.0000504 0.0000434 + 3 -0.0000045 0.0000851 -0.0001361 -0.0001361 0.0000851 -0.0000045 + 13 14 + 1 -0.0000937 0.0002348 + 2 -0.0000335 -0.0002138 + 3 0.0000806 -0.0000571 + Max gradient component = 5.769E-04 + RMS gradient = 2.371E-04 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461219251 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017563 0.044846 0.077757 0.083385 0.083721 0.104769 + 0.135131 0.160353 0.164960 0.198080 0.222690 0.276395 + 0.315631 0.350663 0.351910 0.352717 0.352901 0.363411 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001274 + Step Taken. Stepsize is 0.010691 + + Maximum Tolerance Cnvgd? + Gradient 0.000976 0.000300 NO + Displacement 0.007366 0.001200 NO + Energy change -0.000094 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013487 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47766787 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542030 + C ( 3) 2.584921 1.557219 + C ( 4) 3.698725 2.584921 1.542030 + H ( 5) 1.086155 2.175994 3.523928 4.550435 + H ( 6) 1.086063 2.178148 2.847678 3.651681 1.760062 + H ( 7) 1.086006 2.178225 2.831327 4.188933 1.759970 1.759105 + H ( 8) 2.154888 1.087871 2.178808 2.557044 2.488013 2.503116 + H ( 9) 2.155403 1.087864 2.177925 3.289960 2.475729 3.061196 + H ( 10) 3.289960 2.177925 1.087864 2.155403 4.155909 3.763932 + H ( 11) 2.557044 2.178808 1.087871 2.154888 3.627986 2.583966 + H ( 12) 4.188933 2.831327 2.178225 1.086006 4.874396 4.294450 + H ( 13) 4.550435 3.523928 2.175994 1.086155 5.485030 4.448275 + H ( 14) 3.651681 2.847678 2.178148 1.086063 4.448275 3.316150 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061296 + H ( 9) 2.517102 1.745788 + H ( 10) 3.300539 2.895241 2.286781 + H ( 11) 2.536837 2.913090 2.895241 1.745788 + H ( 12) 4.782762 2.536837 3.300540 2.517102 3.061296 + H ( 13) 4.874395 3.627986 4.155909 2.475729 2.488013 1.759970 + H ( 14) 4.294450 2.583965 3.763931 3.061196 2.503116 1.759105 + H ( 13) + H ( 14) 1.760062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296910776 1.82e-01 + 2 -155.4366015505 1.09e-02 + 3 -155.4597167798 2.83e-03 + 4 -155.4612048771 3.34e-04 + 5 -155.4612246558 1.83e-05 + 6 -155.4612247235 3.28e-06 + 7 -155.4612247254 3.69e-07 + 8 -155.4612247254 5.37e-08 + 9 -155.4612247254 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612247254 + Total energy in the final basis set = -155.4612247254 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0317 -1.0249 -0.9419 -0.8295 -0.7569 + -0.5995 -0.5694 -0.5519 -0.5222 -0.4798 -0.4794 -0.4314 -0.4246 + -0.4143 + -- Virtual -- + 0.5985 0.6133 0.6357 0.6810 0.6907 0.7126 0.7441 0.7518 + 0.7751 0.7890 0.7915 0.8223 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176625 + 2 C -0.096923 + 3 C -0.096923 + 4 C -0.176625 + 5 H 0.056958 + 6 H 0.055947 + 7 H 0.056224 + 8 H 0.052376 + 9 H 0.052042 + 10 H 0.052042 + 11 H 0.052376 + 12 H 0.056224 + 13 H 0.056958 + 14 H 0.055947 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0196 + Tot 0.0196 + Quadrupole Moments (Debye-Ang) + XX -27.2010 XY 0.0845 YY -26.7063 + XZ -0.0000 YZ 0.0000 ZZ -26.6117 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0075 XYZ -0.1532 + YYZ -0.8045 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9833 XXXY -2.4234 XXYY -73.7026 + XYYY -7.3966 YYYY -72.7535 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1352 XYZZ -2.2287 YYZZ -24.7328 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001206 -0.0002990 0.0002990 -0.0001206 -0.0000107 0.0001197 + 2 -0.0001289 0.0000061 -0.0000061 0.0001289 -0.0000674 0.0000553 + 3 -0.0001170 0.0001592 0.0001592 -0.0001170 0.0000722 -0.0000248 + 7 8 9 10 11 12 + 1 -0.0000402 -0.0001466 -0.0000490 0.0000490 0.0001466 0.0000402 + 2 -0.0000478 -0.0000356 0.0000421 -0.0000421 0.0000356 0.0000478 + 3 -0.0001135 0.0000012 0.0000227 0.0000227 0.0000012 -0.0001135 + 13 14 + 1 0.0000107 -0.0001197 + 2 0.0000674 -0.0000553 + 3 0.0000722 -0.0000248 + Max gradient component = 2.990E-04 + RMS gradient = 1.050E-04 + Gradient time: CPU 1.20 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461224725 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017474 0.033147 0.077936 0.083404 0.083777 0.111724 + 0.134239 0.160319 0.172232 0.202534 0.223961 0.282654 + 0.348807 0.351092 0.351910 0.352718 0.357976 0.430394 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000285 + Step Taken. Stepsize is 0.007616 + + Maximum Tolerance Cnvgd? + Gradient 0.000492 0.000300 NO + Displacement 0.006265 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009076 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47785407 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541800 + C ( 3) 2.585105 1.557578 + C ( 4) 3.698742 2.585105 1.541800 + H ( 5) 1.086190 2.175893 3.524241 4.550111 + H ( 6) 1.086050 2.177701 2.846689 3.650905 1.760182 + H ( 7) 1.086041 2.178002 2.832207 4.189757 1.760004 1.759233 + H ( 8) 2.154034 1.087890 2.179279 2.557586 2.486609 2.502409 + H ( 9) 2.155381 1.087820 2.178395 3.289991 2.476285 3.060988 + H ( 10) 3.289991 2.178395 1.087820 2.155381 4.156557 3.762713 + H ( 11) 2.557586 2.179279 1.087890 2.154034 3.628625 2.582478 + H ( 12) 4.189757 2.832207 2.178002 1.086041 4.875082 4.294991 + H ( 13) 4.550111 3.524241 2.175893 1.086190 5.484541 4.446500 + H ( 14) 3.650905 2.846689 2.177701 1.086050 4.446500 3.315057 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060652 + H ( 9) 2.516629 1.745817 + H ( 10) 3.300802 2.896273 2.287664 + H ( 11) 2.538945 2.913054 2.896273 1.745817 + H ( 12) 4.783742 2.538945 3.300802 2.516629 3.060652 + H ( 13) 4.875082 3.628625 4.156557 2.476285 2.486609 1.760004 + H ( 14) 4.294991 2.582477 3.762713 3.060988 2.502409 1.759233 + H ( 13) + H ( 14) 1.760182 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3297920989 1.82e-01 + 2 -155.4366035336 1.09e-02 + 3 -155.4597190763 2.83e-03 + 4 -155.4612071717 3.34e-04 + 5 -155.4612269448 1.83e-05 + 6 -155.4612270125 3.28e-06 + 7 -155.4612270144 3.69e-07 + 8 -155.4612270144 5.37e-08 + 9 -155.4612270144 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612270144 + Total energy in the final basis set = -155.4612270144 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9420 -0.8294 -0.7569 + -0.5996 -0.5694 -0.5519 -0.5223 -0.4798 -0.4794 -0.4313 -0.4247 + -0.4143 + -- Virtual -- + 0.5984 0.6134 0.6356 0.6811 0.6908 0.7126 0.7441 0.7516 + 0.7751 0.7890 0.7915 0.8222 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176611 + 2 C -0.096926 + 3 C -0.096926 + 4 C -0.176611 + 5 H 0.056959 + 6 H 0.055954 + 7 H 0.056208 + 8 H 0.052357 + 9 H 0.052059 + 10 H 0.052059 + 11 H 0.052357 + 12 H 0.056208 + 13 H 0.056959 + 14 H 0.055954 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0193 + Tot 0.0193 + Quadrupole Moments (Debye-Ang) + XX -27.2015 XY 0.0877 YY -26.7068 + XZ -0.0000 YZ 0.0000 ZZ -26.6113 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0077 XYZ -0.1559 + YYZ -0.8078 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3036 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0112 XXXY -2.4230 XXYY -73.7028 + XYYY -7.3890 YYYY -72.7628 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1366 XYZZ -2.2314 YYZZ -24.7251 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3319 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000063 -0.0000263 0.0000263 0.0000063 0.0000227 0.0000737 + 2 0.0000271 0.0000136 -0.0000136 -0.0000271 -0.0000503 0.0000651 + 3 -0.0001508 0.0002328 0.0002328 -0.0001508 0.0000774 -0.0000105 + 7 8 9 10 11 12 + 1 -0.0000475 -0.0000345 -0.0000398 0.0000398 0.0000345 0.0000475 + 2 -0.0000556 -0.0000273 0.0000555 -0.0000555 0.0000273 0.0000556 + 3 -0.0000611 -0.0000671 -0.0000208 -0.0000208 -0.0000671 -0.0000611 + 13 14 + 1 -0.0000227 -0.0000737 + 2 0.0000503 -0.0000651 + 3 0.0000774 -0.0000105 + Max gradient component = 2.328E-04 + RMS gradient = 7.497E-05 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461227014 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009465 0.019963 0.077852 0.083412 0.083833 0.112633 + 0.138860 0.160650 0.171044 0.201334 0.223593 0.286851 + 0.349758 0.351507 0.351909 0.352719 0.361502 0.492541 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000632 + Step Taken. Stepsize is 0.025008 + + Maximum Tolerance Cnvgd? + Gradient 0.000225 0.000300 YES + Displacement 0.017532 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.029296 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49087456 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541365 + C ( 3) 2.584859 1.557815 + C ( 4) 3.698066 2.584859 1.541365 + H ( 5) 1.086240 2.175592 3.524197 4.547941 + H ( 6) 1.086075 2.176910 2.843070 3.648024 1.760447 + H ( 7) 1.086058 2.177536 2.834497 4.192077 1.760065 1.759492 + H ( 8) 2.152847 1.087866 2.179581 2.557602 2.483352 2.502647 + H ( 9) 2.155276 1.087824 2.178895 3.289706 2.478236 3.060686 + H ( 10) 3.289706 2.178895 1.087824 2.155276 4.157949 3.758805 + H ( 11) 2.557602 2.179581 1.087866 2.152847 3.628840 2.576817 + H ( 12) 4.192078 2.834497 2.177536 1.086058 4.876576 4.296846 + H ( 13) 4.547941 3.524197 2.175592 1.086240 5.481556 4.439781 + H ( 14) 3.648024 2.843070 2.176910 1.086075 4.439781 3.311578 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059647 + H ( 9) 2.514424 1.745969 + H ( 10) 3.301770 2.897413 2.288743 + H ( 11) 2.543793 2.912586 2.897413 1.745969 + H ( 12) 4.786756 2.543793 3.301770 2.514424 3.059647 + H ( 13) 4.876576 3.628840 4.157949 2.478236 2.483352 1.760065 + H ( 14) 4.296846 2.576817 3.758804 3.060686 2.502647 1.759492 + H ( 13) + H ( 14) 1.760447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305867647 1.82e-01 + 2 -155.4366106984 1.09e-02 + 3 -155.4597239871 2.83e-03 + 4 -155.4612117012 3.34e-04 + 5 -155.4612314560 1.83e-05 + 6 -155.4612315236 3.27e-06 + 7 -155.4612315255 3.69e-07 + 8 -155.4612315255 5.37e-08 + 9 -155.4612315255 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612315255 + Total energy in the final basis set = -155.4612315255 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5224 -0.4797 -0.4793 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6136 0.6357 0.6813 0.6911 0.7128 0.7438 0.7514 + 0.7752 0.7891 0.7915 0.8222 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176580 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.176580 + 5 H 0.056957 + 6 H 0.055957 + 7 H 0.056195 + 8 H 0.052337 + 9 H 0.052069 + 10 H 0.052069 + 11 H 0.052337 + 12 H 0.056195 + 13 H 0.056957 + 14 H 0.055957 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0190 + Tot 0.0190 + Quadrupole Moments (Debye-Ang) + XX -27.2035 XY 0.0917 YY -26.7081 + XZ -0.0000 YZ 0.0000 ZZ -26.6105 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0076 XYZ -0.1649 + YYZ -0.8158 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3021 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9384 XXXY -2.3912 XXYY -73.6743 + XYYY -7.3231 YYYY -72.7762 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1139 XYZZ -2.2281 YYZZ -24.7071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3387 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002188 0.0002711 -0.0002711 0.0002188 0.0000512 -0.0000279 + 2 0.0001976 -0.0000431 0.0000431 -0.0001976 -0.0000051 0.0000633 + 3 -0.0001208 0.0001983 0.0001983 -0.0001208 0.0000867 -0.0000234 + 7 8 9 10 11 12 + 1 -0.0000598 0.0001057 -0.0000155 0.0000155 -0.0001057 0.0000598 + 2 -0.0000316 -0.0000592 0.0000525 -0.0000525 0.0000592 0.0000316 + 3 0.0000208 -0.0001473 -0.0000143 -0.0000143 -0.0001473 0.0000208 + 13 14 + 1 -0.0000512 0.0000279 + 2 0.0000051 -0.0000633 + 3 0.0000867 -0.0000234 + Max gradient component = 2.711E-04 + RMS gradient = 1.147E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231526 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004264 0.020188 0.078209 0.083416 0.083748 0.113105 + 0.137327 0.160907 0.174301 0.198991 0.223564 0.292344 + 0.349913 0.351507 0.351960 0.352727 0.363093 0.601118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000552 + Step Taken. Stepsize is 0.033129 + + Maximum Tolerance Cnvgd? + Gradient 0.000354 0.000300 NO + Displacement 0.019557 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036391 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48565147 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541379 + C ( 3) 2.585075 1.558082 + C ( 4) 3.698257 2.585075 1.541379 + H ( 5) 1.086248 2.175730 3.524546 4.546117 + H ( 6) 1.086059 2.176833 2.839635 3.646148 1.760417 + H ( 7) 1.086062 2.177503 2.838056 4.196142 1.760070 1.759515 + H ( 8) 2.152777 1.087859 2.179859 2.557910 2.480597 2.505354 + H ( 9) 2.155164 1.087800 2.179225 3.290016 2.481028 3.060645 + H ( 10) 3.290016 2.179225 1.087800 2.155164 4.160154 3.755067 + H ( 11) 2.557910 2.179859 1.087859 2.152777 3.629273 2.571083 + H ( 12) 4.196143 2.838056 2.177503 1.086062 4.879553 4.300925 + H ( 13) 4.546117 3.524546 2.175730 1.086248 5.478552 4.432906 + H ( 14) 3.646147 2.839635 2.176833 1.086059 4.432907 3.309846 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059490 + H ( 9) 2.511398 1.745980 + H ( 10) 3.304174 2.897738 2.289303 + H ( 11) 2.549836 2.912802 2.897738 1.745980 + H ( 12) 4.791777 2.549836 3.304174 2.511398 3.059490 + H ( 13) 4.879553 3.629273 4.160154 2.481028 2.480596 1.760070 + H ( 14) 4.300925 2.571083 3.755066 3.060645 2.505354 1.759515 + H ( 13) + H ( 14) 1.760417 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3302433394 1.82e-01 + 2 -155.4366131123 1.09e-02 + 3 -155.4597275913 2.83e-03 + 4 -155.4612154903 3.34e-04 + 5 -155.4612352383 1.83e-05 + 6 -155.4612353060 3.27e-06 + 7 -155.4612353079 3.69e-07 + 8 -155.4612353079 5.37e-08 + 9 -155.4612353079 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4612353079 + Total energy in the final basis set = -155.4612353079 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9421 -0.8292 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5224 -0.4797 -0.4794 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5983 0.6135 0.6357 0.6813 0.6912 0.7129 0.7437 0.7514 + 0.7751 0.7890 0.7914 0.8223 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176583 + 2 C -0.096933 + 3 C -0.096933 + 4 C -0.176583 + 5 H 0.056958 + 6 H 0.055958 + 7 H 0.056193 + 8 H 0.052332 + 9 H 0.052074 + 10 H 0.052074 + 11 H 0.052332 + 12 H 0.056193 + 13 H 0.056958 + 14 H 0.055958 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0191 + Tot 0.0191 + Quadrupole Moments (Debye-Ang) + XX -27.2024 XY 0.0928 YY -26.7082 + XZ -0.0000 YZ 0.0000 ZZ -26.6109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0118 XYZ -0.1753 + YYZ -0.8232 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2929 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0130 XXXY -2.3491 XXYY -73.6717 + XYYY -7.2298 YYYY -72.7854 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1135 XYZZ -2.2214 YYZZ -24.6920 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001929 0.0003710 -0.0003710 0.0001929 0.0000599 -0.0000467 + 2 0.0002294 0.0000500 -0.0000500 -0.0002294 0.0000000 0.0000421 + 3 -0.0001232 0.0002082 0.0002082 -0.0001232 0.0000421 -0.0000004 + 7 8 9 10 11 12 + 1 -0.0000417 0.0001530 0.0000030 -0.0000030 -0.0001530 0.0000417 + 2 -0.0000094 -0.0000509 0.0000277 -0.0000277 0.0000509 0.0000094 + 3 0.0000526 -0.0001407 -0.0000385 -0.0000385 -0.0001407 0.0000526 + 13 14 + 1 -0.0000599 0.0000467 + 2 -0.0000000 -0.0000421 + 3 0.0000421 -0.0000004 + Max gradient component = 3.710E-04 + RMS gradient = 1.292E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235308 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002968 0.019547 0.077593 0.083424 0.083588 0.113605 + 0.134375 0.161616 0.173672 0.197650 0.223606 0.300927 + 0.349877 0.351683 0.351958 0.352819 0.364075 0.561405 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000295 + Step Taken. Stepsize is 0.024109 + + Maximum Tolerance Cnvgd? + Gradient 0.000517 0.000300 NO + Displacement 0.015772 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025087 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49184094 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541447 + C ( 3) 2.584703 1.557719 + C ( 4) 3.697888 2.584703 1.541447 + H ( 5) 1.086229 2.175637 3.524066 4.544128 + H ( 6) 1.086073 2.177003 2.837096 3.644629 1.760373 + H ( 7) 1.086056 2.177631 2.840151 4.198598 1.760124 1.759458 + H ( 8) 2.153517 1.087873 2.179462 2.557286 2.479222 2.508405 + H ( 9) 2.154967 1.087831 2.178849 3.289903 2.482695 3.060674 + H ( 10) 3.289903 2.178849 1.087831 2.154967 4.161029 3.752526 + H ( 11) 2.557286 2.179462 1.087873 2.153517 3.628649 2.566999 + H ( 12) 4.198598 2.840151 2.177631 1.086056 4.880970 4.303594 + H ( 13) 4.544128 3.524066 2.175637 1.086229 5.475572 4.427726 + H ( 14) 3.644629 2.837095 2.177003 1.086073 4.427726 3.308670 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060014 + H ( 9) 2.509104 1.745918 + H ( 10) 3.305825 2.896831 2.288704 + H ( 11) 2.552876 2.912987 2.896831 1.745918 + H ( 12) 4.795073 2.552876 3.305825 2.509104 3.060014 + H ( 13) 4.880970 3.628649 4.161029 2.482695 2.479222 1.760124 + H ( 14) 4.303593 2.566999 3.752526 3.060674 2.508406 1.759458 + H ( 13) + H ( 14) 1.760373 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3304888500 1.82e-01 + 2 -155.4366155113 1.09e-02 + 3 -155.4597294969 2.83e-03 + 4 -155.4612172451 3.34e-04 + 5 -155.4612370024 1.83e-05 + 6 -155.4612370701 3.27e-06 + 7 -155.4612370719 3.69e-07 + 8 -155.4612370720 5.36e-08 + 9 -155.4612370720 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4612370720 + Total energy in the final basis set = -155.4612370720 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6133 0.6359 0.6812 0.6912 0.7130 0.7436 0.7514 + 0.7752 0.7890 0.7914 0.8226 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176581 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176581 + 5 H 0.056957 + 6 H 0.055951 + 7 H 0.056210 + 8 H 0.052338 + 9 H 0.052057 + 10 H 0.052057 + 11 H 0.052338 + 12 H 0.056210 + 13 H 0.056957 + 14 H 0.055951 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0195 + Tot 0.0195 + Quadrupole Moments (Debye-Ang) + XX -27.2022 XY 0.0903 YY -26.7075 + XZ -0.0000 YZ 0.0000 ZZ -26.6119 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0126 XYZ -0.1822 + YYZ -0.8262 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9668 XXXY -2.3060 XXYY -73.6497 + XYYY -7.1455 YYYY -72.7814 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.0956 XYZZ -2.2102 YYZZ -24.6850 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3868 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001371 0.0001778 -0.0001778 0.0001371 0.0000169 -0.0000424 + 2 0.0001034 -0.0000259 0.0000259 -0.0001034 0.0000201 0.0000103 + 3 -0.0000393 0.0000626 0.0000626 -0.0000393 0.0000215 -0.0000035 + 7 8 9 10 11 12 + 1 -0.0000112 0.0000629 0.0000053 -0.0000053 -0.0000629 0.0000112 + 2 -0.0000062 -0.0000151 -0.0000026 0.0000026 0.0000151 0.0000062 + 3 0.0000363 -0.0000689 -0.0000087 -0.0000087 -0.0000689 0.0000363 + 13 14 + 1 -0.0000169 0.0000424 + 2 -0.0000201 -0.0000103 + 3 0.0000215 -0.0000035 + Max gradient component = 1.778E-04 + RMS gradient = 6.204E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237072 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003108 0.018233 0.076066 0.083410 0.083549 0.113100 + 0.131638 0.162727 0.171759 0.198913 0.223907 0.311134 + 0.349704 0.351803 0.351988 0.353167 0.364687 0.465576 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000048 + Step Taken. Stepsize is 0.004354 + + Maximum Tolerance Cnvgd? + Gradient 0.000189 0.000300 YES + Displacement 0.003184 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48275267 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927398 1.82e-01 + 2 -155.4366133864 1.09e-02 + 3 -155.4597294624 2.83e-03 + 4 -155.4612174799 3.34e-04 + 5 -155.4612372491 1.83e-05 + 6 -155.4612373168 3.28e-06 + 7 -155.4612373187 3.69e-07 + 8 -155.4612373187 5.36e-08 + 9 -155.4612373187 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612373187 + Total energy in the final basis set = -155.4612373187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237319 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003321 0.016960 0.045000 0.074249 0.083441 0.083530 + 0.112163 0.130513 0.164453 0.170275 0.199087 0.225741 + 0.335569 0.350275 0.351717 0.352115 0.352906 0.356740 + 0.367189 0.426105 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.001416 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001069 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Final energy is -155.461237318699 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087845 +H 1 1.087857 2 106.720721 +C 1 1.541676 2 108.850551 3 117.245040 0 +H 4 1.086029 1 110.755959 2 61.845151 0 +H 4 1.086067 1 110.717996 2 -178.142234 0 +H 4 1.086205 1 110.590094 2 -58.154056 0 +C 1 1.557672 2 109.603306 3 -118.671235 0 +H 8 1.087845 1 109.603307 2 -3.211907 0 +H 8 1.087857 1 109.653825 2 -120.051761 0 +C 8 1.541676 1 113.029446 2 118.394034 0 +H 11 1.086029 8 110.755959 1 -60.183905 0 +H 11 1.086067 8 110.717996 1 59.828710 0 +H 11 1.086205 8 110.590094 1 179.816889 0 +$end + +PES scan, value: -120.0000 energy: -155.4612373187 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927409 1.82e-01 + 2 -155.4366133875 1.09e-02 + 3 -155.4597294635 2.83e-03 + 4 -155.4612174810 3.34e-04 + 5 -155.4612372502 1.83e-05 + 6 -155.4612373179 3.28e-06 + 7 -155.4612373198 3.69e-07 + 8 -155.4612373198 5.36e-08 + 9 -155.4612373198 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4612373198 + Total energy in the final basis set = -155.4612373198 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237320 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.068090 0.078259 + 0.078259 0.083305 0.083305 0.083407 0.083407 0.104042 + 0.104042 0.121349 0.132382 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219528 0.219528 0.270091 + 0.283710 0.283710 0.350615 0.350615 0.350628 0.350628 + 0.352549 0.352549 0.352712 0.352712 0.352755 0.352755 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03463778 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03174241 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.886459 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92869252 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541662 + C ( 3) 2.582703 1.557547 + C ( 4) 3.565209 2.582703 1.541662 + H ( 5) 1.086201 2.175791 3.522082 4.424477 + H ( 6) 1.086069 2.177385 2.814383 3.409646 1.760238 + H ( 7) 1.086038 2.177856 2.858604 4.093618 1.760093 1.759332 + H ( 8) 2.076756 1.087874 2.179626 2.560925 2.397120 2.412533 + H ( 9) 2.227855 1.087847 2.174336 3.331572 2.562479 3.111515 + H ( 10) 3.331572 2.174336 1.087847 2.227855 4.200535 3.768025 + H ( 11) 2.560925 2.179626 1.087874 2.076756 3.631858 2.580909 + H ( 12) 4.093619 2.858605 2.177856 1.086038 4.786015 4.068644 + H ( 13) 4.424477 3.522082 2.175791 1.086201 5.366582 4.206666 + H ( 14) 3.409646 2.814382 2.177385 1.086069 4.206666 2.951241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003341 + H ( 9) 2.603258 1.747706 + H ( 10) 3.395767 2.894017 2.276387 + H ( 11) 2.548057 2.912650 2.894017 1.747706 + H ( 12) 4.747558 2.548058 3.395767 2.603258 3.003341 + H ( 13) 4.786015 3.631858 4.200535 2.562479 2.397120 1.760093 + H ( 14) 4.068644 2.580909 3.768025 3.111515 2.412533 1.759332 + H ( 13) + H ( 14) 1.760238 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329460648 1.82e-01 + 2 -155.4318463951 1.09e-02 + 3 -155.4549870654 2.83e-03 + 4 -155.4564807897 3.30e-04 + 5 -155.4565000618 1.88e-05 + 6 -155.4565001368 3.28e-06 + 7 -155.4565001388 5.16e-07 + 8 -155.4565001388 8.44e-08 + 9 -155.4565001388 8.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4565001388 + Total energy in the final basis set = -155.4565001388 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0362 -11.0320 -11.0320 -1.0256 -0.9412 -0.8308 -0.7559 + -0.6003 -0.5692 -0.5526 -0.5191 -0.4898 -0.4737 -0.4335 -0.4235 + -0.4085 + -- Virtual -- + 0.5872 0.6229 0.6255 0.6842 0.7041 0.7082 0.7432 0.7533 + 0.7776 0.7794 0.7902 0.8143 0.8621 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175677 + 2 C -0.098002 + 3 C -0.098002 + 4 C -0.175677 + 5 H 0.056877 + 6 H 0.057398 + 7 H 0.054488 + 8 H 0.050874 + 9 H 0.054042 + 10 H 0.054042 + 11 H 0.050874 + 12 H 0.054488 + 13 H 0.056877 + 14 H 0.057398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0262 + Tot 0.0262 + Quadrupole Moments (Debye-Ang) + XX -27.3225 XY 0.2060 YY -26.7857 + XZ -0.0000 YZ 0.0000 ZZ -26.4540 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7303 XYZ -0.2198 + YYZ -1.3069 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2412 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.9264 XXXY -4.4386 XXYY -69.7050 + XYYY -9.0491 YYYY -71.0618 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8137 XYZZ -2.3970 YYZZ -26.3887 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.4349 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0073034 0.0089553 -0.0089553 0.0073034 -0.0000325 0.0019038 + 2 0.0077601 -0.0089323 0.0089327 -0.0077604 -0.0000089 -0.0008240 + 3 -0.0131664 0.0178854 0.0178852 -0.0131663 0.0001014 -0.0010984 + 7 8 9 10 11 12 + 1 -0.0017808 0.0084814 -0.0097987 0.0097987 -0.0084814 0.0017808 + 2 0.0006655 -0.0033537 0.0039334 -0.0039333 0.0033536 -0.0006655 + 3 0.0015362 -0.0081311 0.0028730 0.0028731 -0.0081312 0.0015362 + 13 14 + 1 0.0000325 -0.0019038 + 2 0.0000089 0.0008240 + 3 0.0001014 -0.0010984 + Max gradient component = 1.789E-02 + RMS gradient = 7.062E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456500139 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.483 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932929 0.045000 0.045000 0.061847 0.068090 0.078259 + 0.078339 0.083305 0.083306 0.083407 0.083853 0.104042 + 0.104046 0.132382 0.148354 0.160000 0.186028 0.219528 + 0.219539 0.270096 0.283710 0.284025 0.350615 0.350622 + 0.350628 0.351342 0.352549 0.352549 0.352712 0.352731 + 0.352755 0.353044 1.082243 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055335 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00405610 + Step Taken. Stepsize is 0.168032 + + Maximum Tolerance Cnvgd? + Gradient 0.026530 0.000300 NO + Displacement 0.126831 0.001200 NO + Energy change 0.004737 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176921 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.88371122 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542809 + C ( 3) 2.585030 1.557651 + C ( 4) 3.564853 2.585030 1.542809 + H ( 5) 1.086229 2.177006 3.523861 4.422010 + H ( 6) 1.085511 2.165880 2.801650 3.389073 1.761271 + H ( 7) 1.086636 2.191510 2.876438 4.104643 1.758821 1.759266 + H ( 8) 2.105013 1.089083 2.164140 2.543642 2.428044 2.428372 + H ( 9) 2.204659 1.086711 2.191092 3.357825 2.535593 3.085990 + H ( 10) 3.357825 2.191092 1.086711 2.204659 4.228600 3.772456 + H ( 11) 2.543642 2.164140 1.089083 2.105013 3.614332 2.567535 + H ( 12) 4.104643 2.876438 2.191510 1.086636 4.794915 4.053206 + H ( 13) 4.422010 3.523861 2.177006 1.086229 5.362685 4.184184 + H ( 14) 3.389073 2.801650 2.165880 1.085511 4.184184 2.910911 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033719 + H ( 9) 2.592456 1.745132 + H ( 10) 3.448463 2.875230 2.323976 + H ( 11) 2.532361 2.907210 2.875230 1.745132 + H ( 12) 4.772698 2.532362 3.448463 2.592456 3.033719 + H ( 13) 4.794914 3.614332 4.228600 2.535593 2.428043 1.758821 + H ( 14) 4.053206 2.567535 3.772456 3.085990 2.428373 1.759266 + H ( 13) + H ( 14) 1.761271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3284010382 1.81e-01 + 2 -155.4343792744 1.09e-02 + 3 -155.4575513404 2.83e-03 + 4 -155.4590452473 3.32e-04 + 5 -155.4590648812 1.85e-05 + 6 -155.4590649522 3.20e-06 + 7 -155.4590649540 4.37e-07 + 8 -155.4590649540 6.92e-08 + 9 -155.4590649540 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4590649540 + Total energy in the final basis set = -155.4590649540 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0367 -11.0321 -11.0321 -1.0254 -0.9409 -0.8308 -0.7562 + -0.6003 -0.5704 -0.5508 -0.5198 -0.4859 -0.4762 -0.4305 -0.4240 + -0.4138 + -- Virtual -- + 0.5895 0.6208 0.6327 0.6812 0.6978 0.7099 0.7406 0.7548 + 0.7777 0.7802 0.7896 0.8161 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176179 + 2 C -0.097438 + 3 C -0.097438 + 4 C -0.176179 + 5 H 0.057114 + 6 H 0.056717 + 7 H 0.055231 + 8 H 0.050924 + 9 H 0.053632 + 10 H 0.053632 + 11 H 0.050924 + 12 H 0.055231 + 13 H 0.057114 + 14 H 0.056717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0215 + Tot 0.0215 + Quadrupole Moments (Debye-Ang) + XX -27.2092 XY 0.1398 YY -26.7580 + XZ -0.0000 YZ 0.0000 ZZ -26.5798 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5838 XYZ -0.1810 + YYZ -1.3040 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3283 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.3290 XXXY -4.4773 XXYY -69.5868 + XYYY -8.9930 YYYY -70.8051 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.9482 XYZZ -2.2166 YYZZ -26.4873 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.9950 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0030127 0.0081304 -0.0081304 0.0030127 0.0002486 -0.0002806 + 2 0.0040514 -0.0092411 0.0092414 -0.0040516 -0.0002257 -0.0000271 + 3 -0.0074139 0.0128093 0.0128091 -0.0074138 0.0002221 0.0003266 + 7 8 9 10 11 12 + 1 0.0004671 0.0026951 -0.0052873 0.0052873 -0.0026951 -0.0004671 + 2 -0.0001069 -0.0020723 0.0041767 -0.0041767 0.0020721 0.0001069 + 3 -0.0001071 -0.0061239 0.0002870 0.0002870 -0.0061240 -0.0001071 + 13 14 + 1 -0.0002486 0.0002806 + 2 0.0002257 0.0000271 + 3 0.0002220 0.0003266 + Max gradient component = 1.281E-02 + RMS gradient = 4.836E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459064954 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913818 0.031726 0.045000 0.045000 0.068090 0.078259 + 0.078271 0.083305 0.083306 0.083407 0.084156 0.104016 + 0.104042 0.131670 0.132382 0.159990 0.160000 0.216160 + 0.219528 0.222139 0.270220 0.283710 0.289159 0.350613 + 0.350615 0.350628 0.352024 0.352549 0.352550 0.352712 + 0.352733 0.352755 0.358691 1.113741 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000021 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00334609 + Calculated Step too Large. Step scaled by 0.988739 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008585 0.000300 NO + Displacement 0.200082 0.001200 NO + Energy change -0.002565 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.248863 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92672439 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540396 + C ( 3) 2.582963 1.556757 + C ( 4) 3.561761 2.582963 1.540396 + H ( 5) 1.086138 2.173293 3.521122 4.424545 + H ( 6) 1.086111 2.169367 2.815356 3.399115 1.759486 + H ( 7) 1.086015 2.183812 2.859271 4.085223 1.761632 1.759461 + H ( 8) 2.140632 1.088780 2.162671 2.549600 2.463640 2.480501 + H ( 9) 2.166460 1.087573 2.197453 3.381436 2.490762 3.063700 + H ( 10) 3.381436 2.197453 1.087573 2.166460 4.243672 3.805567 + H ( 11) 2.549600 2.162671 1.088780 2.140632 3.617597 2.617848 + H ( 12) 4.085223 2.859271 2.183812 1.086015 4.778935 4.042783 + H ( 13) 4.424545 3.521122 2.173293 1.086138 5.369026 4.207121 + H ( 14) 3.399115 2.815356 2.169367 1.086111 4.207121 2.928156 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055844 + H ( 9) 2.538458 1.742376 + H ( 10) 3.475560 2.838682 2.345186 + H ( 11) 2.499496 2.939904 2.838682 1.742376 + H ( 12) 4.743295 2.499496 3.475561 2.538458 3.055844 + H ( 13) 4.778935 3.617597 4.243672 2.490762 2.463640 1.761632 + H ( 14) 4.042782 2.617848 3.805566 3.063700 2.480501 1.759461 + H ( 13) + H ( 14) 1.759486 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341218994 1.82e-01 + 2 -155.4365794811 1.09e-02 + 3 -155.4597360782 2.83e-03 + 4 -155.4612245224 3.37e-04 + 5 -155.4612447120 1.82e-05 + 6 -155.4612447802 3.12e-06 + 7 -155.4612447819 3.79e-07 + 8 -155.4612447819 5.45e-08 + 9 -155.4612447819 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4612447819 + Total energy in the final basis set = -155.4612447819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0258 -0.9416 -0.8306 -0.7561 + -0.5983 -0.5748 -0.5506 -0.5187 -0.4832 -0.4782 -0.4286 -0.4256 + -0.4164 + -- Virtual -- + 0.5960 0.6146 0.6382 0.6818 0.6943 0.7098 0.7395 0.7541 + 0.7780 0.7879 0.7921 0.8198 0.8494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176745 + 2 C -0.096856 + 3 C -0.096856 + 4 C -0.176745 + 5 H 0.057233 + 6 H 0.055971 + 7 H 0.056214 + 8 H 0.051506 + 9 H 0.052676 + 10 H 0.052676 + 11 H 0.051506 + 12 H 0.056214 + 13 H 0.057233 + 14 H 0.055971 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0014 + Tot 0.0014 + Quadrupole Moments (Debye-Ang) + XX -27.1367 XY 0.0884 YY -26.7028 + XZ -0.0000 YZ 0.0000 ZZ -26.6889 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2655 XYZ -0.1686 + YYZ -1.1355 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1058 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.1506 XXXY -4.8164 XXYY -69.5898 + XYYY -9.5710 YYYY -70.4476 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7690 XYZZ -2.4029 YYZZ -26.6919 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.1100 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001484 0.0048478 -0.0048478 0.0001484 -0.0002115 -0.0006243 + 2 0.0004495 -0.0065213 0.0065214 -0.0004495 0.0002482 0.0003928 + 3 0.0003303 0.0030529 0.0030528 0.0003303 -0.0000996 0.0001216 + 7 8 9 10 11 12 + 1 0.0001836 -0.0008434 -0.0001191 0.0001191 0.0008434 -0.0001836 + 2 -0.0001493 -0.0008180 0.0035139 -0.0035140 0.0008180 0.0001493 + 3 -0.0005062 -0.0020704 -0.0008286 -0.0008285 -0.0020704 -0.0005062 + 13 14 + 1 0.0002115 0.0006243 + 2 -0.0002482 -0.0003928 + 3 -0.0000996 0.0001216 + Max gradient component = 6.521E-03 + RMS gradient = 2.131E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461244782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873587 0.019614 0.045000 0.045009 0.068090 0.078259 + 0.078639 0.083305 0.083308 0.083407 0.084198 0.104042 + 0.104654 0.132382 0.145773 0.159998 0.160000 0.160492 + 0.218856 0.219528 0.234695 0.270656 0.283710 0.289551 + 0.350615 0.350628 0.350647 0.352123 0.352549 0.352550 + 0.352712 0.352733 0.352755 0.358656 1.186078 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001606 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109790 + Step Taken. Stepsize is 0.215495 + + Maximum Tolerance Cnvgd? + Gradient 0.006461 0.000300 NO + Displacement 0.113622 0.001200 NO + Energy change -0.002180 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.195305 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87684409 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542562 + C ( 3) 2.581425 1.554756 + C ( 4) 3.560391 2.581425 1.542562 + H ( 5) 1.086122 2.176540 3.520791 4.432863 + H ( 6) 1.085990 2.177018 2.830918 3.411275 1.758889 + H ( 7) 1.086055 2.181239 2.842330 4.067839 1.760336 1.758826 + H ( 8) 2.161590 1.088499 2.171416 2.567917 2.487444 2.516045 + H ( 9) 2.152358 1.087755 2.182539 3.384547 2.479956 3.058159 + H ( 10) 3.384547 2.182539 1.087755 2.152358 4.237107 3.826127 + H ( 11) 2.567917 2.171416 1.088499 2.161590 3.632638 2.672870 + H ( 12) 4.067839 2.842330 2.181239 1.086055 4.770212 4.033958 + H ( 13) 4.432862 3.520791 2.176540 1.086122 5.383505 4.236955 + H ( 14) 3.411275 2.830918 2.177018 1.085990 4.236955 2.948970 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067997 + H ( 9) 2.509595 1.744470 + H ( 10) 3.479468 2.804470 2.312482 + H ( 11) 2.485224 2.975349 2.804470 1.744470 + H ( 12) 4.716915 2.485224 3.479468 2.509595 3.067997 + H ( 13) 4.770212 3.632638 4.237107 2.479956 2.487444 1.760336 + H ( 14) 4.033958 2.672869 3.826126 3.058159 2.516045 1.758826 + H ( 13) + H ( 14) 1.758889 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305284074 1.82e-01 + 2 -155.4372693255 1.09e-02 + 3 -155.4604039054 2.83e-03 + 4 -155.4618919474 3.39e-04 + 5 -155.4619122663 1.81e-05 + 6 -155.4619123339 3.09e-06 + 7 -155.4619123356 3.67e-07 + 8 -155.4619123356 5.12e-08 + 9 -155.4619123356 6.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4619123356 + Total energy in the final basis set = -155.4619123356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0255 -0.9410 -0.8314 -0.7556 + -0.5965 -0.5770 -0.5502 -0.5179 -0.4830 -0.4784 -0.4325 -0.4227 + -0.4158 + -- Virtual -- + 0.6009 0.6122 0.6379 0.6817 0.6922 0.7079 0.7400 0.7541 + 0.7786 0.7905 0.7920 0.8217 0.8441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176895 + 2 C -0.096572 + 3 C -0.096572 + 4 C -0.176895 + 5 H 0.057031 + 6 H 0.055697 + 7 H 0.056365 + 8 H 0.052298 + 9 H 0.052077 + 10 H 0.052077 + 11 H 0.052298 + 12 H 0.056365 + 13 H 0.057031 + 14 H 0.055697 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -27.1274 XY 0.0400 YY -26.6712 + XZ -0.0000 YZ -0.0000 ZZ -26.7203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1221 XYZ -0.1824 + YYZ -1.0082 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8324 + Hexadecapole Moments (Debye-Ang^3) + XXXX -361.8145 XXXY -5.3007 XXYY -69.7096 + XYYY -10.1524 YYYY -70.1779 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7768 XYZZ -2.6711 YYZZ -26.9444 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3873 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012030 -0.0007928 0.0007928 -0.0012030 -0.0000501 -0.0001690 + 2 -0.0016189 -0.0008585 0.0008585 0.0016189 -0.0000262 0.0002745 + 3 0.0017314 -0.0005122 -0.0005122 0.0017314 -0.0001110 0.0002351 + 7 8 9 10 11 12 + 1 0.0004004 -0.0011837 0.0004959 -0.0004959 0.0011837 -0.0004004 + 2 -0.0002439 0.0001325 0.0013584 -0.0013584 -0.0001325 0.0002439 + 3 -0.0005345 -0.0001059 -0.0007029 -0.0007029 -0.0001059 -0.0005345 + 13 14 + 1 0.0000501 0.0001690 + 2 0.0000262 -0.0002745 + 3 -0.0001110 0.0002351 + Max gradient component = 1.731E-03 + RMS gradient = 7.985E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461912336 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838891 0.016846 0.045000 0.045053 0.068090 0.078259 + 0.078411 0.083305 0.083315 0.083407 0.084008 0.104042 + 0.104805 0.132382 0.142177 0.160000 0.160000 0.160000 + 0.160012 0.161156 0.214987 0.219528 0.223588 0.272027 + 0.283710 0.294913 0.350615 0.350628 0.350638 0.351964 + 0.352549 0.352565 0.352712 0.352743 0.352755 0.358059 + 1.240273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001110 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017580 + Step Taken. Stepsize is 0.072431 + + Maximum Tolerance Cnvgd? + Gradient 0.005487 0.000300 NO + Displacement 0.038057 0.001200 NO + Energy change -0.000668 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079019 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87271412 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541040 + C ( 3) 2.583011 1.556329 + C ( 4) 3.562148 2.583011 1.541040 + H ( 5) 1.086239 2.175640 3.522596 4.438912 + H ( 6) 1.086249 2.178276 2.838907 3.419361 1.760117 + H ( 7) 1.085868 2.174956 2.834447 4.059801 1.760433 1.759694 + H ( 8) 2.161796 1.087755 2.178800 2.582053 2.487672 2.522287 + H ( 9) 2.147071 1.088120 2.175621 3.383987 2.476332 3.056291 + H ( 10) 3.383987 2.175621 1.088120 2.147071 4.231648 3.833517 + H ( 11) 2.582053 2.178800 1.087755 2.161796 3.645238 2.698193 + H ( 12) 4.059801 2.834447 2.174956 1.085868 4.766029 4.031261 + H ( 13) 4.438912 3.522596 2.175640 1.086239 5.392169 4.253034 + H ( 14) 3.419361 2.838907 2.178276 1.086249 4.253034 2.961592 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064114 + H ( 9) 2.494254 1.746687 + H ( 10) 3.475271 2.794265 2.293376 + H ( 11) 2.486002 2.990644 2.794265 1.746687 + H ( 12) 4.701668 2.486003 3.475271 2.494254 3.064114 + H ( 13) 4.766028 3.645238 4.231649 2.476332 2.487672 1.760433 + H ( 14) 4.031261 2.698192 3.833517 3.056291 2.522287 1.759694 + H ( 13) + H ( 14) 1.760117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3328650142 1.82e-01 + 2 -155.4373848393 1.09e-02 + 3 -155.4604898465 2.83e-03 + 4 -155.4619760015 3.37e-04 + 5 -155.4619960844 1.81e-05 + 6 -155.4619961517 3.03e-06 + 7 -155.4619961533 3.67e-07 + 8 -155.4619961533 5.15e-08 + 9 -155.4619961533 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4619961533 + Total energy in the final basis set = -155.4619961533 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9414 -0.8312 -0.7551 + -0.5959 -0.5780 -0.5507 -0.5180 -0.4834 -0.4778 -0.4335 -0.4223 + -0.4152 + -- Virtual -- + 0.6021 0.6130 0.6365 0.6826 0.6934 0.7072 0.7399 0.7528 + 0.7784 0.7920 0.7924 0.8225 0.8430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176907 + 2 C -0.096550 + 3 C -0.096550 + 4 C -0.176907 + 5 H 0.057046 + 6 H 0.055653 + 7 H 0.056349 + 8 H 0.052589 + 9 H 0.051820 + 10 H 0.051820 + 11 H 0.052589 + 12 H 0.056349 + 13 H 0.057046 + 14 H 0.055653 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1405 XY 0.0470 YY -26.6639 + XZ -0.0000 YZ -0.0000 ZZ -26.7210 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0373 XYZ -0.2009 + YYZ -0.9571 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.2573 XXXY -5.5793 XXYY -69.8296 + XYYY -10.5276 YYYY -70.0185 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8346 XYZZ -2.8576 YYZZ -27.0019 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008320 -0.0010066 0.0010066 -0.0008320 0.0000869 -0.0002318 + 2 -0.0009994 0.0018618 -0.0018619 0.0009995 0.0000277 0.0001902 + 3 0.0022453 -0.0021703 -0.0021703 0.0022453 0.0000383 -0.0000086 + 7 8 9 10 11 12 + 1 -0.0000975 -0.0001238 0.0004354 -0.0004354 0.0001238 0.0000975 + 2 -0.0000378 -0.0000648 0.0001614 -0.0001614 0.0000648 0.0000378 + 3 0.0000012 0.0000661 -0.0001720 -0.0001720 0.0000661 0.0000012 + 13 14 + 1 -0.0000869 0.0002318 + 2 -0.0000277 -0.0001902 + 3 0.0000383 -0.0000086 + Max gradient component = 2.245E-03 + RMS gradient = 8.811E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461996153 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017857 0.044801 0.078129 0.083389 0.083567 0.104898 + 0.135712 0.160414 0.164498 0.197643 0.223019 0.274365 + 0.315992 0.350806 0.351955 0.352677 0.352900 0.363157 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001240 + Step Taken. Stepsize is 0.009952 + + Maximum Tolerance Cnvgd? + Gradient 0.000921 0.000300 NO + Displacement 0.006362 0.001200 NO + Energy change -0.000084 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013665 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85566648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541989 + C ( 3) 2.583060 1.555260 + C ( 4) 3.563056 2.583060 1.541989 + H ( 5) 1.086119 2.175940 3.522004 4.439212 + H ( 6) 1.086170 2.180644 2.840898 3.422533 1.759721 + H ( 7) 1.085871 2.175964 2.835408 4.061648 1.759979 1.759016 + H ( 8) 2.162368 1.087811 2.178281 2.582308 2.487449 2.525014 + H ( 9) 2.149418 1.088102 2.172637 3.382361 2.479088 3.059133 + H ( 10) 3.382361 2.172637 1.088102 2.149418 4.228928 3.834339 + H ( 11) 2.582308 2.178281 1.087811 2.162368 3.645188 2.699671 + H ( 12) 4.061648 2.835408 2.175964 1.085871 4.767255 4.035540 + H ( 13) 4.439212 3.522004 2.175940 1.086119 5.392003 4.255528 + H ( 14) 3.422533 2.840898 2.180644 1.086170 4.255528 2.967174 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064751 + H ( 9) 2.496029 1.746998 + H ( 10) 3.474392 2.792205 2.286516 + H ( 11) 2.487410 2.990495 2.792205 1.746998 + H ( 12) 4.704063 2.487410 3.474392 2.496029 3.064751 + H ( 13) 4.767255 3.645188 4.228928 2.479088 2.487448 1.759979 + H ( 14) 4.035540 2.699671 3.834339 3.059133 2.525014 1.759016 + H ( 13) + H ( 14) 1.759721 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318819057 1.82e-01 + 2 -155.4373893865 1.09e-02 + 3 -155.4604944020 2.83e-03 + 4 -155.4619809566 3.37e-04 + 5 -155.4620010462 1.81e-05 + 6 -155.4620011136 3.04e-06 + 7 -155.4620011152 3.69e-07 + 8 -155.4620011153 5.22e-08 + 9 -155.4620011153 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4620011153 + Total energy in the final basis set = -155.4620011153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8316 -0.7551 + -0.5958 -0.5778 -0.5506 -0.5178 -0.4838 -0.4778 -0.4334 -0.4224 + -0.4150 + -- Virtual -- + 0.6023 0.6131 0.6361 0.6821 0.6933 0.7068 0.7403 0.7532 + 0.7785 0.7917 0.7921 0.8224 0.8433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176959 + 2 C -0.096528 + 3 C -0.096528 + 4 C -0.176959 + 5 H 0.057018 + 6 H 0.055714 + 7 H 0.056294 + 8 H 0.052611 + 9 H 0.051850 + 10 H 0.051850 + 11 H 0.052611 + 12 H 0.056294 + 13 H 0.057018 + 14 H 0.055714 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0272 + Tot 0.0272 + Quadrupole Moments (Debye-Ang) + XX -27.1462 XY 0.0408 YY -26.6655 + XZ -0.0000 YZ -0.0000 ZZ -26.7109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0578 XYZ -0.1998 + YYZ -0.9564 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4241 XXXY -5.5538 XXYY -69.8529 + XYYY -10.4675 YYYY -69.9886 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8595 XYZZ -2.8518 YYZZ -27.0093 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008892 -0.0017120 0.0017120 -0.0008892 -0.0000161 0.0001057 + 2 -0.0011271 0.0018128 -0.0018128 0.0011271 -0.0000583 0.0000338 + 3 0.0015402 -0.0015129 -0.0015129 0.0015402 0.0000549 -0.0000272 + 7 8 9 10 11 12 + 1 -0.0000373 -0.0001320 -0.0000518 0.0000518 0.0001320 0.0000373 + 2 -0.0000299 -0.0000318 0.0000133 -0.0000133 0.0000318 0.0000299 + 3 -0.0000990 0.0000047 0.0000393 0.0000393 0.0000047 -0.0000990 + 13 14 + 1 0.0000161 -0.0001057 + 2 0.0000583 -0.0000338 + 3 0.0000549 -0.0000272 + Max gradient component = 1.813E-03 + RMS gradient = 7.866E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462001115 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017866 0.036874 0.078367 0.083412 0.083575 0.111655 + 0.133333 0.160412 0.171467 0.199177 0.224544 0.278868 + 0.348906 0.351203 0.351962 0.352708 0.357560 0.418825 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.005875 + + Maximum Tolerance Cnvgd? + Gradient 0.000443 0.000300 NO + Displacement 0.004718 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85449574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541735 + C ( 3) 2.583338 1.555669 + C ( 4) 3.563261 2.583338 1.541735 + H ( 5) 1.086160 2.175852 3.522409 4.439147 + H ( 6) 1.086160 2.180107 2.840146 3.421989 1.759840 + H ( 7) 1.085901 2.175721 2.836196 4.062482 1.760017 1.759180 + H ( 8) 2.161553 1.087828 2.178785 2.582847 2.486256 2.524138 + H ( 9) 2.149284 1.088062 2.173249 3.382558 2.479361 3.058782 + H ( 10) 3.382558 2.173249 1.088062 2.149284 4.229597 3.833528 + H ( 11) 2.582847 2.178785 1.087828 2.161553 3.645952 2.698511 + H ( 12) 4.062482 2.836196 2.175721 1.085901 4.767909 4.036042 + H ( 13) 4.439147 3.522409 2.175852 1.086160 5.391800 4.254277 + H ( 14) 3.421989 2.840146 2.180107 1.086160 4.254277 2.966154 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064124 + H ( 9) 2.495647 1.746928 + H ( 10) 3.474697 2.793414 2.287547 + H ( 11) 2.489051 2.990668 2.793414 1.746928 + H ( 12) 4.705100 2.489051 3.474697 2.495647 3.064124 + H ( 13) 4.767909 3.645952 4.229597 2.479361 2.486256 1.760017 + H ( 14) 4.036042 2.698510 3.833528 3.058782 2.524138 1.759180 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319646081 1.82e-01 + 2 -155.4373899922 1.09e-02 + 3 -155.4604959362 2.83e-03 + 4 -155.4619825096 3.37e-04 + 5 -155.4620026002 1.81e-05 + 6 -155.4620026676 3.04e-06 + 7 -155.4620026692 3.69e-07 + 8 -155.4620026693 5.22e-08 + 9 -155.4620026692 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4620026692 + Total energy in the final basis set = -155.4620026692 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8315 -0.7551 + -0.5958 -0.5778 -0.5507 -0.5178 -0.4838 -0.4778 -0.4333 -0.4225 + -0.4150 + -- Virtual -- + 0.6022 0.6132 0.6360 0.6823 0.6935 0.7069 0.7402 0.7530 + 0.7784 0.7917 0.7922 0.8223 0.8434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176946 + 2 C -0.096534 + 3 C -0.096534 + 4 C -0.176946 + 5 H 0.057022 + 6 H 0.055719 + 7 H 0.056284 + 8 H 0.052591 + 9 H 0.051863 + 10 H 0.051863 + 11 H 0.052591 + 12 H 0.056284 + 13 H 0.057022 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1457 XY 0.0441 YY -26.6658 + XZ -0.0000 YZ -0.0000 ZZ -26.7114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0563 XYZ -0.2017 + YYZ -0.9588 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6803 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4805 XXXY -5.5557 XXYY -69.8578 + XYYY -10.4645 YYYY -69.9944 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8661 XYZZ -2.8529 YYZZ -27.0023 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007788 -0.0014095 0.0014095 -0.0007788 0.0000259 0.0000487 + 2 -0.0009693 0.0017783 -0.0017783 0.0009693 -0.0000421 0.0000558 + 3 0.0015682 -0.0015095 -0.0015094 0.0015682 0.0000556 -0.0000068 + 7 8 9 10 11 12 + 1 -0.0000406 -0.0000303 -0.0000222 0.0000222 0.0000303 0.0000406 + 2 -0.0000386 -0.0000155 0.0000490 -0.0000490 0.0000155 0.0000386 + 3 -0.0000457 -0.0000495 -0.0000123 -0.0000123 -0.0000495 -0.0000457 + 13 14 + 1 -0.0000259 -0.0000487 + 2 0.0000421 -0.0000558 + 3 0.0000556 -0.0000068 + Max gradient component = 1.778E-03 + RMS gradient = 7.386E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462002669 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014021 0.021247 0.078444 0.083370 0.083537 0.112537 + 0.135560 0.160705 0.170279 0.196657 0.224954 0.282887 + 0.349765 0.351525 0.351963 0.352721 0.360577 0.490098 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000246 + Step Taken. Stepsize is 0.012400 + + Maximum Tolerance Cnvgd? + Gradient 0.000137 0.000300 YES + Displacement 0.008674 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86216335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541448 + C ( 3) 2.583225 1.555834 + C ( 4) 3.562927 2.583225 1.541448 + H ( 5) 1.086191 2.175657 3.522394 4.437930 + H ( 6) 1.086181 2.179584 2.838265 3.420399 1.759996 + H ( 7) 1.085907 2.175408 2.837345 4.063818 1.760061 1.759364 + H ( 8) 2.160873 1.087814 2.178982 2.582805 2.484553 2.524093 + H ( 9) 2.149150 1.088071 2.173670 3.382494 2.480220 3.058498 + H ( 10) 3.382494 2.173670 1.088071 2.149150 4.230271 3.831717 + H ( 11) 2.582805 2.178982 1.087814 2.160873 3.646265 2.695527 + H ( 12) 4.063818 2.837345 2.175408 1.085907 4.768526 4.037151 + H ( 13) 4.437930 3.522394 2.175657 1.086191 5.390081 4.250702 + H ( 14) 3.420399 2.838265 2.179584 1.086181 4.250702 2.963872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063513 + H ( 9) 2.494503 1.746917 + H ( 10) 3.475178 2.794258 2.288367 + H ( 11) 2.491249 2.990556 2.794258 1.746917 + H ( 12) 4.707046 2.491249 3.475178 2.494503 3.063513 + H ( 13) 4.768526 3.646265 4.230271 2.480220 2.484553 1.760061 + H ( 14) 4.037151 2.695527 3.831717 3.058498 2.524093 1.759364 + H ( 13) + H ( 14) 1.759996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324575606 1.82e-01 + 2 -155.4373929552 1.09e-02 + 3 -155.4604980793 2.83e-03 + 4 -155.4619844202 3.37e-04 + 5 -155.4620045074 1.81e-05 + 6 -155.4620045748 3.04e-06 + 7 -155.4620045764 3.69e-07 + 8 -155.4620045764 5.22e-08 + 9 -155.4620045764 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620045764 + Total energy in the final basis set = -155.4620045764 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5778 -0.5507 -0.5179 -0.4837 -0.4778 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6021 0.6133 0.6360 0.6824 0.6936 0.7069 0.7401 0.7529 + 0.7785 0.7918 0.7922 0.8224 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176929 + 2 C -0.096541 + 3 C -0.096541 + 4 C -0.176929 + 5 H 0.057024 + 6 H 0.055719 + 7 H 0.056283 + 8 H 0.052577 + 9 H 0.051865 + 10 H 0.051865 + 11 H 0.052577 + 12 H 0.056283 + 13 H 0.057024 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1461 XY 0.0465 YY -26.6662 + XZ -0.0000 YZ -0.0000 ZZ -26.7118 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0549 XYZ -0.2062 + YYZ -0.9616 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4529 XXXY -5.5362 XXYY -69.8415 + XYYY -10.4263 YYYY -69.9971 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8554 XYZZ -2.8472 YYZZ -26.9933 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2984 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006634 -0.0012128 0.0012128 -0.0006634 0.0000455 -0.0000184 + 2 -0.0008694 0.0017029 -0.0017030 0.0008694 -0.0000153 0.0000666 + 3 0.0016354 -0.0015898 -0.0015898 0.0016353 0.0000626 -0.0000131 + 7 8 9 10 11 12 + 1 -0.0000470 0.0000460 0.0000106 -0.0000106 -0.0000460 0.0000470 + 2 -0.0000263 -0.0000266 0.0000677 -0.0000677 0.0000266 0.0000263 + 3 0.0000054 -0.0000861 -0.0000142 -0.0000142 -0.0000861 0.0000054 + 13 14 + 1 -0.0000455 0.0000184 + 2 0.0000153 -0.0000666 + 3 0.0000626 -0.0000131 + Max gradient component = 1.703E-03 + RMS gradient = 7.171E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004870 0.020054 0.078483 0.083300 0.083488 0.113667 + 0.133144 0.161321 0.174302 0.194778 0.225002 0.290852 + 0.350122 0.351521 0.351980 0.352777 0.362430 0.644941 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000404 + Step Taken. Stepsize is 0.027574 + + Maximum Tolerance Cnvgd? + Gradient 0.000269 0.000300 YES + Displacement 0.016954 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030820 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86144886 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541359 + C ( 3) 2.583308 1.556097 + C ( 4) 3.562876 2.583308 1.541359 + H ( 5) 1.086210 2.175734 3.522619 4.435913 + H ( 6) 1.086174 2.179325 2.835104 3.418269 1.760029 + H ( 7) 1.085912 2.175265 2.840236 4.067444 1.760070 1.759444 + H ( 8) 2.160565 1.087808 2.179262 2.582925 2.482087 2.525930 + H ( 9) 2.149075 1.088055 2.174117 3.382659 2.482617 3.058336 + H ( 10) 3.382659 2.174117 1.088055 2.149075 4.231856 3.828630 + H ( 11) 2.582925 2.179262 1.087808 2.160565 3.647013 2.690189 + H ( 12) 4.067444 2.840236 2.175265 1.085912 4.770602 4.040858 + H ( 13) 4.435913 3.522619 2.175734 1.086210 5.386895 4.244183 + H ( 14) 3.418269 2.835104 2.179325 1.086174 4.244183 2.960989 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063122 + H ( 9) 2.492048 1.746892 + H ( 10) 3.476907 2.794932 2.289206 + H ( 11) 2.496001 2.990647 2.794932 1.746892 + H ( 12) 4.712057 2.496001 3.476907 2.492048 3.063122 + H ( 13) 4.770602 3.647013 4.231856 2.482617 2.482087 1.760070 + H ( 14) 4.040858 2.690189 3.828630 3.058336 2.525930 1.759444 + H ( 13) + H ( 14) 1.760029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323507215 1.82e-01 + 2 -155.4373949745 1.09e-02 + 3 -155.4605008300 2.83e-03 + 4 -155.4619872110 3.37e-04 + 5 -155.4620072932 1.81e-05 + 6 -155.4620073607 3.04e-06 + 7 -155.4620073623 3.69e-07 + 8 -155.4620073623 5.22e-08 + 9 -155.4620073623 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620073623 + Total energy in the final basis set = -155.4620073623 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5179 -0.4837 -0.4778 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6021 0.6134 0.6360 0.6824 0.6936 0.7070 0.7398 0.7528 + 0.7786 0.7917 0.7921 0.8225 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176925 + 2 C -0.096540 + 3 C -0.096540 + 4 C -0.176925 + 5 H 0.057025 + 6 H 0.055721 + 7 H 0.056282 + 8 H 0.052565 + 9 H 0.051871 + 10 H 0.051871 + 11 H 0.052565 + 12 H 0.056282 + 13 H 0.057025 + 14 H 0.055721 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0267 + Tot 0.0267 + Quadrupole Moments (Debye-Ang) + XX -27.1453 XY 0.0482 YY -26.6666 + XZ -0.0000 YZ -0.0000 ZZ -26.7122 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0583 XYZ -0.2155 + YYZ -0.9656 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6773 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4944 XXXY -5.4924 XXYY -69.8280 + XYYY -10.3358 YYYY -69.9986 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8506 XYZZ -2.8337 YYZZ -26.9816 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3133 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006363 -0.0010521 0.0010521 -0.0006363 0.0000602 -0.0000523 + 2 -0.0008044 0.0017214 -0.0017214 0.0008044 -0.0000015 0.0000567 + 3 0.0016474 -0.0015968 -0.0015967 0.0016474 0.0000330 0.0000029 + 7 8 9 10 11 12 + 1 -0.0000336 0.0001112 0.0000340 -0.0000340 -0.0001112 0.0000336 + 2 -0.0000074 -0.0000227 0.0000671 -0.0000671 0.0000227 0.0000074 + 3 0.0000471 -0.0000953 -0.0000383 -0.0000383 -0.0000953 0.0000471 + 13 14 + 1 -0.0000602 0.0000524 + 2 0.0000015 -0.0000567 + 3 0.0000330 0.0000029 + Max gradient component = 1.721E-03 + RMS gradient = 7.047E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462007362 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003013 0.019831 0.078485 0.083210 0.083485 0.114366 + 0.131775 0.161781 0.174314 0.194108 0.225062 0.296114 + 0.350087 0.351650 0.351977 0.352871 0.362912 0.644414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000242 + Step Taken. Stepsize is 0.023113 + + Maximum Tolerance Cnvgd? + Gradient 0.000506 0.000300 NO + Displacement 0.014747 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86935110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541386 + C ( 3) 2.582876 1.555834 + C ( 4) 3.562277 2.582876 1.541386 + H ( 5) 1.086198 2.175691 3.522155 4.433571 + H ( 6) 1.086185 2.179398 2.832394 3.416243 1.760026 + H ( 7) 1.085912 2.175305 2.842147 4.069913 1.760115 1.759402 + H ( 8) 2.160987 1.087817 2.178986 2.582335 2.480610 2.528448 + H ( 9) 2.149020 1.088072 2.173834 3.382390 2.484528 3.058363 + H ( 10) 3.382390 2.173834 1.088072 2.149020 4.232463 3.826066 + H ( 11) 2.582335 2.178986 1.087817 2.160987 3.646813 2.685809 + H ( 12) 4.069914 2.842147 2.175305 1.085912 4.771623 4.043607 + H ( 13) 4.433571 3.522155 2.175691 1.086198 5.383488 4.238450 + H ( 14) 3.416243 2.832393 2.179398 1.086185 4.238450 2.958584 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063335 + H ( 9) 2.489940 1.746934 + H ( 10) 3.478144 2.794320 2.288863 + H ( 11) 2.498911 2.990587 2.794320 1.746934 + H ( 12) 4.715766 2.498911 3.478145 2.489940 3.063335 + H ( 13) 4.771623 3.646813 4.232463 2.484528 2.480610 1.760115 + H ( 14) 4.043607 2.685808 3.826065 3.058363 2.528448 1.759402 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325970337 1.82e-01 + 2 -155.4373979128 1.09e-02 + 3 -155.4605025640 2.83e-03 + 4 -155.4619887486 3.37e-04 + 5 -155.4620088285 1.81e-05 + 6 -155.4620088959 3.04e-06 + 7 -155.4620088975 3.69e-07 + 8 -155.4620088975 5.21e-08 + 9 -155.4620088975 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4620088975 + Total energy in the final basis set = -155.4620088975 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5778 -0.5508 -0.5178 -0.4837 -0.4779 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6023 0.6134 0.6361 0.6823 0.6936 0.7070 0.7397 0.7528 + 0.7787 0.7917 0.7920 0.8227 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176922 + 2 C -0.096536 + 3 C -0.096536 + 4 C -0.176922 + 5 H 0.057021 + 6 H 0.055717 + 7 H 0.056291 + 8 H 0.052567 + 9 H 0.051862 + 10 H 0.051862 + 11 H 0.052567 + 12 H 0.056291 + 13 H 0.057021 + 14 H 0.055717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1459 XY 0.0466 YY -26.6663 + XZ -0.0000 YZ -0.0000 ZZ -26.7125 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0609 XYZ -0.2230 + YYZ -0.9673 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4230 XXXY -5.4452 XXYY -69.7978 + XYYY -10.2464 YYYY -69.9930 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8295 XYZZ -2.8185 YYZZ -26.9759 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006535 -0.0011800 0.0011800 -0.0006535 0.0000277 -0.0000537 + 2 -0.0008801 0.0016936 -0.0016936 0.0008801 0.0000181 0.0000255 + 3 0.0016782 -0.0016687 -0.0016687 0.0016782 0.0000222 -0.0000014 + 7 8 9 10 11 12 + 1 -0.0000128 0.0000679 0.0000247 -0.0000247 -0.0000679 0.0000128 + 2 -0.0000043 -0.0000059 0.0000272 -0.0000272 0.0000059 0.0000043 + 3 0.0000429 -0.0000576 -0.0000156 -0.0000156 -0.0000576 0.0000429 + 13 14 + 1 -0.0000277 0.0000537 + 2 -0.0000181 -0.0000255 + 3 0.0000222 -0.0000014 + Max gradient component = 1.694E-03 + RMS gradient = 7.264E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002887 0.018883 0.078539 0.083075 0.083503 0.113436 + 0.130304 0.162642 0.172747 0.195003 0.225207 0.306381 + 0.349945 0.351759 0.351974 0.353180 0.363394 0.509300 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000063 + Step Taken. Stepsize is 0.007304 + + Maximum Tolerance Cnvgd? + Gradient 0.000286 0.000300 YES + Displacement 0.005276 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007073 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86246271 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200950 1.82e-01 + 2 -155.4373968902 1.09e-02 + 3 -155.4605026926 2.83e-03 + 4 -155.4619890924 3.37e-04 + 5 -155.4620091744 1.81e-05 + 6 -155.4620092418 3.04e-06 + 7 -155.4620092434 3.69e-07 + 8 -155.4620092435 5.21e-08 + 9 -155.4620092434 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4620092434 + Total energy in the final basis set = -155.4620092434 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009243 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003220 0.017649 0.078512 0.082934 0.083524 0.111505 + 0.129596 0.163576 0.170910 0.195210 0.225274 0.322391 + 0.350049 0.351810 0.351954 0.354438 0.363746 0.427982 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001308 + + Maximum Tolerance Cnvgd? + Gradient 0.000089 0.000300 YES + Displacement 0.001035 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Final energy is -155.462009243449 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087807 +H 1 1.088078 2 106.806985 +C 1 1.541634 2 109.370758 3 -117.093887 0 +H 4 1.085891 1 110.584119 2 176.397618 0 +H 4 1.086171 1 110.600030 2 56.488640 0 +H 4 1.086175 1 110.907988 2 -63.585360 0 +C 1 1.555746 2 109.748918 3 118.405353 0 +H 8 1.087807 1 109.748918 2 139.729868 0 +H 8 1.088078 1 109.323322 2 -103.433526 0 +C 8 1.541634 1 113.007389 2 17.364924 0 +H 11 1.085891 8 110.584119 1 -61.026307 0 +H 11 1.086171 8 110.600030 1 179.064716 0 +H 11 1.086175 8 110.907988 1 58.990715 0 +$end + +PES scan, value: -105.0000 energy: -155.4620092434 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200991 1.82e-01 + 2 -155.4373968942 1.09e-02 + 3 -155.4605026967 2.83e-03 + 4 -155.4619890965 3.37e-04 + 5 -155.4620091785 1.81e-05 + 6 -155.4620092459 3.04e-06 + 7 -155.4620092475 3.69e-07 + 8 -155.4620092475 5.21e-08 + 9 -155.4620092475 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4620092475 + Total energy in the final basis set = -155.4620092475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053584 0.068112 0.078289 + 0.078302 0.083221 0.083221 0.083465 0.083465 0.103986 + 0.103988 0.121305 0.132355 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.271684 + 0.283747 0.283747 0.350357 0.350357 0.350673 0.350673 + 0.352584 0.352584 0.352589 0.352589 0.352918 0.352918 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03324700 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03310742 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892783 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38226889 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541663 + C ( 3) 2.580978 1.555591 + C ( 4) 3.414021 2.580978 1.541663 + H ( 5) 1.086163 2.175893 3.519965 4.301455 + H ( 6) 1.086175 2.179876 2.809711 3.172171 1.759880 + H ( 7) 1.085898 2.175605 2.861267 3.932051 1.760079 1.759219 + H ( 8) 2.084978 1.087823 2.179380 2.605327 2.398390 2.433872 + H ( 9) 2.222758 1.088079 2.169482 3.414115 2.564864 3.110384 + H ( 10) 3.414115 2.169482 1.088079 2.222758 4.262145 3.826124 + H ( 11) 2.605327 2.179380 1.087823 2.084978 3.667141 2.719485 + H ( 12) 3.932051 2.861267 2.175605 1.085898 4.646022 3.773668 + H ( 13) 4.301455 3.519965 2.175893 1.086163 5.263848 4.013965 + H ( 14) 3.172170 2.809711 2.179876 1.086175 4.013965 2.605316 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007773 + H ( 9) 2.585056 1.748497 + H ( 10) 3.559432 2.791742 2.276928 + H ( 11) 2.522006 2.990777 2.791742 1.748497 + H ( 12) 4.617459 2.522006 3.559432 2.585056 3.007773 + H ( 13) 4.646021 3.667141 4.262145 2.564864 2.398390 1.760079 + H ( 14) 3.773668 2.719484 3.826124 3.110384 2.433872 1.759219 + H ( 13) + H ( 14) 1.759880 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344983355 1.82e-01 + 2 -155.4339177289 1.09e-02 + 3 -155.4570521362 2.83e-03 + 4 -155.4585428181 3.33e-04 + 5 -155.4585623861 1.87e-05 + 6 -155.4585624609 2.98e-06 + 7 -155.4585624625 5.10e-07 + 8 -155.4585624626 8.40e-08 + 9 -155.4585624626 8.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4585624626 + Total energy in the final basis set = -155.4585624626 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0262 -0.9401 -0.8334 -0.7538 + -0.5969 -0.5770 -0.5519 -0.5138 -0.4952 -0.4704 -0.4335 -0.4240 + -0.4106 + -- Virtual -- + 0.5923 0.6231 0.6267 0.6853 0.6995 0.7096 0.7369 0.7542 + 0.7826 0.7829 0.7917 0.8119 0.8571 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176587 + 2 C -0.097179 + 3 C -0.097179 + 4 C -0.176587 + 5 H 0.057059 + 6 H 0.057316 + 7 H 0.054605 + 8 H 0.050921 + 9 H 0.053865 + 10 H 0.053865 + 11 H 0.050921 + 12 H 0.054605 + 13 H 0.057059 + 14 H 0.057316 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0117 + Tot 0.0117 + Quadrupole Moments (Debye-Ang) + XX -27.2746 XY 0.1798 YY -26.7498 + XZ -0.0000 YZ 0.0000 ZZ -26.5406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7300 XYZ -0.2160 + YYZ -1.4890 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3985 + Hexadecapole Moments (Debye-Ang^3) + XXXX -340.1208 XXXY -7.6425 XXYY -65.6572 + XYYY -12.2402 YYYY -68.0435 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2447 XYZZ -3.2001 YYZZ -28.7526 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -91.3057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068470 0.0089260 -0.0089260 0.0068470 0.0000536 0.0015538 + 2 0.0083937 -0.0091409 0.0091412 -0.0083939 0.0000028 -0.0007637 + 3 -0.0104055 0.0146809 0.0146807 -0.0104054 0.0000508 -0.0014222 + 7 8 9 10 11 12 + 1 -0.0016329 0.0078450 -0.0092388 0.0092388 -0.0078450 0.0016329 + 2 0.0005945 -0.0026045 0.0039500 -0.0039500 0.0026043 -0.0005945 + 3 0.0017279 -0.0086904 0.0040586 0.0040587 -0.0086904 0.0017279 + 13 14 + 1 -0.0000536 -0.0015538 + 2 -0.0000028 0.0007636 + 3 0.0000508 -0.0014222 + Max gradient component = 1.468E-02 + RMS gradient = 6.461E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458562463 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.482 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930565 0.045000 0.045000 0.061334 0.068112 0.078302 + 0.078305 0.083221 0.083275 0.083465 0.083815 0.103986 + 0.103988 0.132355 0.148325 0.160000 0.183185 0.219560 + 0.219568 0.271754 0.283747 0.283908 0.350357 0.350457 + 0.350673 0.351329 0.352584 0.352589 0.352589 0.352719 + 0.352918 0.353194 1.084755 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00057908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404636 + Step Taken. Stepsize is 0.168780 + + Maximum Tolerance Cnvgd? + Gradient 0.027263 0.000300 NO + Displacement 0.128491 0.001200 NO + Energy change 0.003447 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176915 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.37466353 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542577 + C ( 3) 2.581838 1.554551 + C ( 4) 3.411532 2.581838 1.542577 + H ( 5) 1.086119 2.176435 3.519911 4.296374 + H ( 6) 1.085428 2.168590 2.796144 3.150796 1.760568 + H ( 7) 1.086540 2.189329 2.878207 3.939967 1.758758 1.758892 + H ( 8) 2.113483 1.089243 2.162026 2.591026 2.429689 2.450008 + H ( 9) 2.199035 1.086932 2.185510 3.435299 2.537161 3.084697 + H ( 10) 3.435299 2.185510 1.086932 2.199035 4.285164 3.823701 + H ( 11) 2.591026 2.162026 1.089243 2.113483 3.651257 2.711613 + H ( 12) 3.939967 2.878207 2.189329 1.086540 4.650960 3.755524 + H ( 13) 4.296374 3.519911 2.176435 1.086119 5.257070 3.990647 + H ( 14) 3.150796 2.796144 2.168590 1.085428 3.990647 2.567288 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038579 + H ( 9) 2.573781 1.746788 + H ( 10) 3.606547 2.768560 2.331100 + H ( 11) 2.512849 2.979959 2.768560 1.746788 + H ( 12) 4.637302 2.512849 3.606547 2.573781 3.038579 + H ( 13) 4.650960 3.651257 4.285164 2.537161 2.429689 1.758758 + H ( 14) 3.755524 2.711613 3.823701 3.084697 2.450009 1.758892 + H ( 13) + H ( 14) 1.760568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321695724 1.82e-01 + 2 -155.4364124943 1.09e-02 + 3 -155.4595844077 2.83e-03 + 4 -155.4610746072 3.36e-04 + 5 -155.4610945827 1.82e-05 + 6 -155.4610946532 2.87e-06 + 7 -155.4610946546 4.25e-07 + 8 -155.4610946547 6.59e-08 + 9 -155.4610946547 7.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4610946547 + Total energy in the final basis set = -155.4610946547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0320 -11.0320 -1.0263 -0.9399 -0.8336 -0.7539 + -0.5974 -0.5784 -0.5497 -0.5142 -0.4912 -0.4742 -0.4296 -0.4246 + -0.4160 + -- Virtual -- + 0.5948 0.6204 0.6350 0.6832 0.7010 0.7027 0.7342 0.7566 + 0.7840 0.7846 0.7910 0.8121 0.8533 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177065 + 2 C -0.096589 + 3 C -0.096589 + 4 C -0.177065 + 5 H 0.057345 + 6 H 0.056746 + 7 H 0.055320 + 8 H 0.050703 + 9 H 0.053540 + 10 H 0.053540 + 11 H 0.050703 + 12 H 0.055320 + 13 H 0.057345 + 14 H 0.056746 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1517 XY 0.1018 YY -26.7304 + XZ -0.0000 YZ 0.0000 ZZ -26.6684 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6236 XYZ -0.1746 + YYZ -1.4756 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5100 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.2859 XXXY -7.5531 XXYY -65.5172 + XYYY -12.0834 YYYY -67.7433 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2501 XYZZ -3.0436 YYZZ -28.7750 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.0272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025529 0.0081160 -0.0081160 0.0025529 0.0002443 -0.0003773 + 2 0.0041061 -0.0100449 0.0100451 -0.0041062 -0.0002339 -0.0000736 + 3 -0.0054667 0.0102667 0.0102665 -0.0054666 0.0001457 0.0003458 + 7 8 9 10 11 12 + 1 0.0004796 0.0019624 -0.0047067 0.0047067 -0.0019624 -0.0004796 + 2 -0.0001054 -0.0014048 0.0042696 -0.0042695 0.0014047 0.0001054 + 3 -0.0001898 -0.0061757 0.0010740 0.0010741 -0.0061758 -0.0001898 + 13 14 + 1 -0.0002443 0.0003773 + 2 0.0002339 0.0000736 + 3 0.0001457 0.0003458 + Max gradient component = 1.027E-02 + RMS gradient = 4.427E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461094655 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.914643 0.032154 0.045000 0.045001 0.068112 0.078296 + 0.078302 0.083221 0.083272 0.083465 0.084116 0.103965 + 0.103988 0.132355 0.133363 0.159986 0.160000 0.215601 + 0.219560 0.223369 0.271609 0.283747 0.287808 0.350357 + 0.350504 0.351920 0.352584 0.352588 0.352589 0.352771 + 0.352918 0.358636 1.111434 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000009 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00304681 + Step Taken. Stepsize is 0.289637 + + Maximum Tolerance Cnvgd? + Gradient 0.008070 0.000300 NO + Displacement 0.193161 0.001200 NO + Energy change -0.002532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240733 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.43976489 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540311 + C ( 3) 2.578331 1.552686 + C ( 4) 3.406728 2.578331 1.540311 + H ( 5) 1.086028 2.172602 3.515816 4.298066 + H ( 6) 1.085848 2.172595 2.809335 3.160500 1.758496 + H ( 7) 1.085977 2.181998 2.859662 3.918343 1.761327 1.758972 + H ( 8) 2.147755 1.089182 2.160282 2.603801 2.464272 2.500265 + H ( 9) 2.162957 1.087708 2.189133 3.450006 2.495011 3.063843 + H ( 10) 3.450006 2.189133 1.087708 2.162957 4.293057 3.845518 + H ( 11) 2.603801 2.160282 1.089182 2.147755 3.657477 2.768004 + H ( 12) 3.918343 2.859662 2.181998 1.085977 4.634757 3.743109 + H ( 13) 4.298066 3.515816 2.172602 1.086028 5.263061 4.013571 + H ( 14) 3.160500 2.809335 2.172595 1.085848 4.013571 2.587203 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059700 + H ( 9) 2.522077 1.744937 + H ( 10) 3.624499 2.726806 2.360482 + H ( 11) 2.493486 3.001819 2.726806 1.744937 + H ( 12) 4.605101 2.493486 3.624499 2.522077 3.059700 + H ( 13) 4.634757 3.657477 4.293057 2.495011 2.464272 1.761327 + H ( 14) 3.743109 2.768004 3.845518 3.063843 2.500265 1.758972 + H ( 13) + H ( 14) 1.758496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3388934123 1.82e-01 + 2 -155.4384314704 1.09e-02 + 3 -155.4615936524 2.83e-03 + 4 -155.4630786001 3.41e-04 + 5 -155.4630991542 1.80e-05 + 6 -155.4630992221 2.78e-06 + 7 -155.4630992235 3.71e-07 + 8 -155.4630992235 5.13e-08 + 9 -155.4630992235 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4630992235 + Total energy in the final basis set = -155.4630992235 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0268 -0.9405 -0.8335 -0.7535 + -0.5956 -0.5826 -0.5493 -0.5133 -0.4885 -0.4766 -0.4298 -0.4246 + -0.4176 + -- Virtual -- + 0.6008 0.6153 0.6407 0.6837 0.7003 0.7015 0.7341 0.7560 + 0.7846 0.7918 0.7933 0.8150 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177566 + 2 C -0.095957 + 3 C -0.095957 + 4 C -0.177566 + 5 H 0.057431 + 6 H 0.056108 + 7 H 0.056234 + 8 H 0.051159 + 9 H 0.052590 + 10 H 0.052590 + 11 H 0.051159 + 12 H 0.056234 + 13 H 0.057431 + 14 H 0.056108 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.0810 XY 0.0419 YY -26.6765 + XZ -0.0000 YZ -0.0000 ZZ -26.7776 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3461 XYZ -0.1829 + YYZ -1.2800 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3970 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.7153 XXXY -7.9262 XXYY -65.5087 + XYYY -12.6335 YYYY -67.4828 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.0457 XYZZ -3.2826 YYZZ -28.8687 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.3313 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001270 0.0043208 -0.0043208 -0.0001270 -0.0002608 -0.0005206 + 2 -0.0001651 -0.0062839 0.0062839 0.0001652 0.0002749 0.0003118 + 3 0.0010114 0.0017577 0.0017576 0.0010114 -0.0000750 0.0002609 + 7 8 9 10 11 12 + 1 0.0001925 -0.0010549 0.0000168 -0.0000168 0.0010549 -0.0001925 + 2 -0.0001143 -0.0003337 0.0033512 -0.0033512 0.0003337 0.0001143 + 3 -0.0005191 -0.0019310 -0.0005049 -0.0005048 -0.0019310 -0.0005191 + 13 14 + 1 0.0002608 0.0005206 + 2 -0.0002749 -0.0003118 + 3 -0.0000750 0.0002609 + Max gradient component = 6.284E-03 + RMS gradient = 1.948E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463099223 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875707 0.019854 0.045000 0.045001 0.068112 0.078302 + 0.078583 0.083221 0.083286 0.083465 0.084138 0.103988 + 0.104566 0.132355 0.146485 0.159993 0.160000 0.160494 + 0.219088 0.219560 0.234122 0.271571 0.283747 0.288584 + 0.350357 0.350562 0.350673 0.352079 0.352584 0.352589 + 0.352591 0.352784 0.352918 0.358752 1.180443 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001607 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00097894 + Step Taken. Stepsize is 0.201743 + + Maximum Tolerance Cnvgd? + Gradient 0.006419 0.000300 NO + Displacement 0.107319 0.001200 NO + Energy change -0.002005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38104253 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542499 + C ( 3) 2.577706 1.550506 + C ( 4) 3.406692 2.577706 1.542499 + H ( 5) 1.086052 2.176081 3.516373 4.308328 + H ( 6) 1.085797 2.179800 2.825461 3.174465 1.758034 + H ( 7) 1.085982 2.179403 2.843886 3.901212 1.760018 1.758622 + H ( 8) 2.166851 1.088640 2.167807 2.626704 2.487010 2.532374 + H ( 9) 2.150204 1.088048 2.173690 3.449696 2.485590 3.058779 + H ( 10) 3.449696 2.173690 1.088048 2.150204 4.285238 3.859485 + H ( 11) 2.626704 2.167807 1.088640 2.166851 3.674138 2.824587 + H ( 12) 3.901212 2.843886 2.179403 1.085982 4.628435 3.733860 + H ( 13) 4.308328 3.516373 2.176081 1.086052 5.279771 4.044847 + H ( 14) 3.174465 2.825461 2.179800 1.085797 4.044847 2.612338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070228 + H ( 9) 2.495231 1.747195 + H ( 10) 3.625187 2.690053 2.336826 + H ( 11) 2.490538 3.026571 2.690053 1.747195 + H ( 12) 4.577599 2.490538 3.625187 2.495231 3.070228 + H ( 13) 4.628435 3.674138 4.285238 2.485590 2.487010 1.760018 + H ( 14) 3.733860 2.824587 3.859485 3.058779 2.532374 1.758622 + H ( 13) + H ( 14) 1.758034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3356435406 1.82e-01 + 2 -155.4390330685 1.09e-02 + 3 -155.4621759854 2.83e-03 + 4 -155.4636608495 3.42e-04 + 5 -155.4636814618 1.80e-05 + 6 -155.4636815295 2.76e-06 + 7 -155.4636815308 3.63e-07 + 8 -155.4636815308 4.95e-08 + 9 -155.4636815308 6.36e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4636815308 + Total energy in the final basis set = -155.4636815308 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0316 -11.0316 -1.0266 -0.9399 -0.8344 -0.7529 + -0.5936 -0.5846 -0.5490 -0.5128 -0.4882 -0.4770 -0.4335 -0.4219 + -0.4170 + -- Virtual -- + 0.6054 0.6138 0.6404 0.6835 0.6984 0.7001 0.7349 0.7555 + 0.7850 0.7933 0.7934 0.8178 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177696 + 2 C -0.095685 + 3 C -0.095685 + 4 C -0.177696 + 5 H 0.057226 + 6 H 0.055837 + 7 H 0.056357 + 8 H 0.052022 + 9 H 0.051938 + 10 H 0.051938 + 11 H 0.052022 + 12 H 0.056357 + 13 H 0.057226 + 14 H 0.055837 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0278 + Tot 0.0278 + Quadrupole Moments (Debye-Ang) + XX -27.0776 XY -0.0031 YY -26.6422 + XZ 0.0000 YZ -0.0000 ZZ -26.8073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2374 XYZ -0.2082 + YYZ -1.1329 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.4858 XXXY -8.4937 XXYY -65.6607 + XYYY -13.2542 YYYY -67.2985 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.1171 XYZZ -3.6038 YYZZ -29.0258 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.7417 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014308 -0.0014814 0.0014814 -0.0014308 -0.0000613 -0.0001188 + 2 -0.0021328 0.0001461 -0.0001461 0.0021328 0.0000034 0.0001842 + 3 0.0018429 -0.0009423 -0.0009423 0.0018429 -0.0001574 0.0002634 + 7 8 9 10 11 12 + 1 0.0003597 -0.0010220 0.0004987 -0.0004987 0.0010220 -0.0003597 + 2 -0.0001495 0.0001765 0.0011299 -0.0011299 -0.0001765 0.0001495 + 3 -0.0004857 0.0000423 -0.0005632 -0.0005632 0.0000423 -0.0004857 + 13 14 + 1 0.0000613 0.0001188 + 2 -0.0000034 -0.0001842 + 3 -0.0001574 0.0002634 + Max gradient component = 2.133E-03 + RMS gradient = 8.877E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463681531 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.845526 0.017663 0.045000 0.045003 0.068112 0.078302 + 0.078376 0.083221 0.083277 0.083465 0.083960 0.103988 + 0.104581 0.132355 0.143030 0.160000 0.160020 0.161060 + 0.213243 0.219560 0.224134 0.272766 0.283747 0.294377 + 0.350357 0.350534 0.350673 0.351824 0.352584 0.352589 + 0.352591 0.352770 0.352918 0.357335 1.225997 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000881 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00013022 + Step Taken. Stepsize is 0.057508 + + Maximum Tolerance Cnvgd? + Gradient 0.004859 0.000300 NO + Displacement 0.027701 0.001200 NO + Energy change -0.000582 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.070511 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.36714386 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541057 + C ( 3) 2.579780 1.551890 + C ( 4) 3.410241 2.579780 1.541057 + H ( 5) 1.086139 2.174923 3.518304 4.315909 + H ( 6) 1.086039 2.180750 2.833503 3.184520 1.759222 + H ( 7) 1.085830 2.173910 2.837728 3.895584 1.760203 1.759387 + H ( 8) 2.166377 1.087999 2.173750 2.639918 2.486588 2.536516 + H ( 9) 2.146221 1.088415 2.167412 3.448219 2.482382 3.057493 + H ( 10) 3.448219 2.167412 1.088415 2.146221 4.279630 3.864691 + H ( 11) 2.639918 2.173750 1.087999 2.166377 3.684984 2.847013 + H ( 12) 3.895584 2.837728 2.173910 1.085830 4.627031 3.733157 + H ( 13) 4.315909 3.518304 2.174923 1.086139 5.289743 4.062290 + H ( 14) 3.184520 2.833503 2.180750 1.086039 4.062290 2.628022 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066399 + H ( 9) 2.483183 1.749025 + H ( 10) 3.620715 2.680619 2.322370 + H ( 11) 2.493754 3.036780 2.680619 1.749025 + H ( 12) 4.565351 2.493754 3.620715 2.483183 3.066399 + H ( 13) 4.627031 3.684984 4.279630 2.482382 2.486588 1.760203 + H ( 14) 3.733157 2.847013 3.864691 3.057493 2.536517 1.759387 + H ( 13) + H ( 14) 1.759222 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378598201 1.82e-01 + 2 -155.4391226268 1.09e-02 + 3 -155.4622397453 2.83e-03 + 4 -155.4637229857 3.40e-04 + 5 -155.4637433543 1.79e-05 + 6 -155.4637434218 2.71e-06 + 7 -155.4637434231 3.66e-07 + 8 -155.4637434231 5.09e-08 + 9 -155.4637434231 6.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637434231 + Total energy in the final basis set = -155.4637434231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9403 -0.8342 -0.7525 + -0.5930 -0.5853 -0.5495 -0.5131 -0.4885 -0.4766 -0.4343 -0.4216 + -0.4163 + -- Virtual -- + 0.6064 0.6148 0.6390 0.6843 0.6997 0.6997 0.7351 0.7542 + 0.7847 0.7937 0.7941 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177723 + 2 C -0.095657 + 3 C -0.095657 + 4 C -0.177723 + 5 H 0.057251 + 6 H 0.055807 + 7 H 0.056339 + 8 H 0.052282 + 9 H 0.051701 + 10 H 0.051701 + 11 H 0.052282 + 12 H 0.056339 + 13 H 0.057251 + 14 H 0.055807 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0336 + Tot 0.0336 + Quadrupole Moments (Debye-Ang) + XX -27.0900 XY 0.0029 YY -26.6325 + XZ 0.0000 YZ -0.0000 ZZ -26.8101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1659 XYZ -0.2253 + YYZ -1.0804 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.1187 XXXY -8.7815 XXYY -65.8075 + XYYY -13.6040 YYYY -67.2024 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2286 XYZZ -3.7818 YYZZ -29.0376 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5993 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011058 -0.0015712 0.0015712 -0.0011058 0.0000375 -0.0001886 + 2 -0.0015140 0.0026649 -0.0026650 0.0015140 0.0000555 0.0001095 + 3 0.0022717 -0.0022518 -0.0022518 0.0022717 0.0000005 0.0000355 + 7 8 9 10 11 12 + 1 -0.0000528 -0.0000894 0.0003650 -0.0003650 0.0000894 0.0000528 + 2 -0.0000134 -0.0000270 0.0000686 -0.0000686 0.0000270 0.0000134 + 3 0.0000427 0.0000648 -0.0001634 -0.0001634 0.0000648 0.0000427 + 13 14 + 1 -0.0000375 0.0001886 + 2 -0.0000555 -0.0001095 + 3 0.0000005 0.0000355 + Max gradient component = 2.665E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463743423 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018832 0.044977 0.078395 0.083339 0.083482 0.103901 + 0.135112 0.160516 0.163979 0.194278 0.223818 0.274809 + 0.318406 0.350585 0.351785 0.352659 0.352952 0.361633 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000829 + Step Taken. Stepsize is 0.007346 + + Maximum Tolerance Cnvgd? + Gradient 0.000791 0.000300 NO + Displacement 0.004301 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012470 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34541458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541905 + C ( 3) 2.580156 1.551064 + C ( 4) 3.411515 2.580156 1.541905 + H ( 5) 1.086046 2.175330 3.518152 4.317049 + H ( 6) 1.085986 2.182671 2.835781 3.187847 1.758903 + H ( 7) 1.085831 2.174882 2.838633 3.897160 1.759780 1.758817 + H ( 8) 2.166788 1.088019 2.173348 2.640556 2.486690 2.538323 + H ( 9) 2.148369 1.088404 2.164879 3.447164 2.484689 3.059926 + H ( 10) 3.447164 2.164879 1.088404 2.148369 4.277501 3.866117 + H ( 11) 2.640556 2.173348 1.088019 2.166788 3.685230 2.849150 + H ( 12) 3.897160 2.838634 2.174882 1.085831 4.628502 3.736609 + H ( 13) 4.317048 3.518152 2.175330 1.086046 5.290721 4.065740 + H ( 14) 3.187847 2.835781 2.182671 1.085986 4.065740 2.633291 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066946 + H ( 9) 2.485344 1.749134 + H ( 10) 3.620235 2.678820 2.316320 + H ( 11) 2.495007 3.036645 2.678820 1.749134 + H ( 12) 4.567174 2.495007 3.620235 2.485344 3.066946 + H ( 13) 4.628502 3.685230 4.277501 2.484689 2.486690 1.759780 + H ( 14) 3.736609 2.849150 3.866117 3.059926 2.538323 1.758817 + H ( 13) + H ( 14) 1.758903 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3367921168 1.82e-01 + 2 -155.4391235314 1.09e-02 + 3 -155.4622421432 2.83e-03 + 4 -155.4637259067 3.40e-04 + 5 -155.4637462848 1.79e-05 + 6 -155.4637463526 2.71e-06 + 7 -155.4637463538 3.68e-07 + 8 -155.4637463539 5.17e-08 + 9 -155.4637463539 6.58e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4637463539 + Total energy in the final basis set = -155.4637463539 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9401 -0.8345 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4888 -0.4765 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6386 0.6839 0.6994 0.6994 0.7355 0.7545 + 0.7847 0.7936 0.7938 0.8189 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177766 + 2 C -0.095641 + 3 C -0.095641 + 4 C -0.177766 + 5 H 0.057228 + 6 H 0.055854 + 7 H 0.056292 + 8 H 0.052307 + 9 H 0.051725 + 10 H 0.051725 + 11 H 0.052307 + 12 H 0.056292 + 13 H 0.057228 + 14 H 0.055854 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -27.0958 XY -0.0008 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.7997 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1832 XYZ -0.2235 + YYZ -1.0785 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.0995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3247 XXXY -8.7772 XXYY -65.8398 + XYYY -13.5797 YYYY -67.1750 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2686 XYZZ -3.7817 YYZZ -29.0464 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.6180 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011486 -0.0021434 0.0021434 -0.0011486 -0.0000286 0.0000770 + 2 -0.0015445 0.0026252 -0.0026252 0.0015445 -0.0000290 -0.0000184 + 3 0.0016724 -0.0016686 -0.0016686 0.0016724 0.0000041 -0.0000186 + 7 8 9 10 11 12 + 1 -0.0000017 -0.0000698 -0.0000547 0.0000547 0.0000698 0.0000017 + 2 0.0000047 -0.0000129 -0.0000294 0.0000294 0.0000129 -0.0000047 + 3 -0.0000547 0.0000294 0.0000361 0.0000361 0.0000294 -0.0000547 + 13 14 + 1 0.0000286 -0.0000770 + 2 0.0000290 0.0000184 + 3 0.0000040 -0.0000186 + Max gradient component = 2.625E-03 + RMS gradient = 9.951E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018603 0.044440 0.078459 0.083287 0.083413 0.109662 + 0.128843 0.160524 0.170675 0.192991 0.225332 0.276802 + 0.349604 0.350815 0.351790 0.352727 0.356513 0.409141 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000095 + Step Taken. Stepsize is 0.003066 + + Maximum Tolerance Cnvgd? + Gradient 0.000384 0.000300 NO + Displacement 0.001709 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003799 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34768088 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291680 1.82e-01 + 2 -155.4391236619 1.09e-02 + 3 -155.4622427042 2.83e-03 + 4 -155.4637263917 3.40e-04 + 5 -155.4637467724 1.79e-05 + 6 -155.4637468401 2.71e-06 + 7 -155.4637468414 3.68e-07 + 8 -155.4637468414 5.17e-08 + 9 -155.4637468414 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637468414 + Total energy in the final basis set = -155.4637468414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746841 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018435 0.042171 0.078582 0.083274 0.083436 0.110230 + 0.129293 0.160682 0.170312 0.192357 0.226006 0.279062 + 0.349585 0.351030 0.351805 0.352736 0.358887 0.414658 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.000926 + + Maximum Tolerance Cnvgd? + Gradient 0.000026 0.000300 YES + Displacement 0.000573 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Final energy is -155.463746841388 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088032 +H 1 1.088381 2 106.958572 +C 1 1.541621 2 109.717153 3 -117.245905 0 +H 4 1.085855 1 110.514435 2 176.415624 0 +H 4 1.085988 1 111.100171 2 -63.495136 0 +H 4 1.086086 1 110.547906 2 56.598840 0 +C 1 1.551400 2 109.634640 3 118.015303 0 +H 8 1.088032 1 109.634640 2 155.544857 0 +H 8 1.088381 1 108.974549 2 -87.701941 0 +C 8 1.541621 1 113.070887 2 32.772423 0 +H 11 1.085855 8 110.514435 1 -60.857818 0 +H 11 1.085988 8 111.100171 1 59.231421 0 +H 11 1.086086 8 110.547906 1 179.325398 0 +$end + +PES scan, value: -90.0000 energy: -155.4637468414 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291753 1.82e-01 + 2 -155.4391236692 1.09e-02 + 3 -155.4622427115 2.83e-03 + 4 -155.4637263990 3.40e-04 + 5 -155.4637467797 1.79e-05 + 6 -155.4637468474 2.71e-06 + 7 -155.4637468486 3.68e-07 + 8 -155.4637468487 5.17e-08 + 9 -155.4637468487 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4637468487 + Total energy in the final basis set = -155.4637468487 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746849 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053594 0.068094 0.078322 + 0.078351 0.083087 0.083087 0.083534 0.083534 0.104009 + 0.104015 0.121310 0.132391 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219640 0.219640 0.275325 + 0.283758 0.283758 0.350004 0.350004 0.350410 0.350410 + 0.352689 0.352689 0.352804 0.352804 0.352960 0.352960 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03293908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03341659 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253392 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892950 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.94033635 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541597 + C ( 3) 2.578414 1.551356 + C ( 4) 3.256064 2.578414 1.541597 + H ( 5) 1.086083 2.175159 3.516389 4.182295 + H ( 6) 1.085997 2.182046 2.812837 2.948868 1.759046 + H ( 7) 1.085848 2.174577 2.857324 3.730983 1.759857 1.759010 + H ( 8) 2.089785 1.088024 2.174546 2.679731 2.403901 2.441248 + H ( 9) 2.221938 1.088394 2.161679 3.467283 2.564269 3.111539 + H ( 10) 3.467283 2.161679 1.088394 2.221938 4.296189 3.849377 + H ( 11) 2.679731 2.174546 1.088024 2.089785 3.720286 2.895593 + H ( 12) 3.730983 2.857324 2.174577 1.085848 4.480147 3.438664 + H ( 13) 4.182295 3.516389 2.175159 1.086083 5.171111 3.853329 + H ( 14) 2.948868 2.812837 2.182046 1.085997 3.853329 2.313157 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010800 + H ( 9) 2.580952 1.750468 + H ( 10) 3.688716 2.678206 2.306577 + H ( 11) 2.544438 3.037559 2.678206 1.750468 + H ( 12) 4.417936 2.544438 3.688716 2.580952 3.010800 + H ( 13) 4.480147 3.720286 4.296189 2.564269 2.403901 1.759857 + H ( 14) 3.438664 2.895593 3.849377 3.111539 2.441248 1.759010 + H ( 13) + H ( 14) 1.759046 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401165114 1.82e-01 + 2 -155.4356413747 1.09e-02 + 3 -155.4587964703 2.83e-03 + 4 -155.4602834789 3.35e-04 + 5 -155.4603032748 1.86e-05 + 6 -155.4603033505 2.66e-06 + 7 -155.4603033518 5.04e-07 + 8 -155.4603033519 8.47e-08 + 9 -155.4603033519 8.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4603033519 + Total energy in the final basis set = -155.4603033519 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0314 -11.0314 -1.0274 -0.9386 -0.8369 -0.7509 + -0.5943 -0.5839 -0.5510 -0.5082 -0.5013 -0.4680 -0.4334 -0.4237 + -0.4131 + -- Virtual -- + 0.5988 0.6233 0.6293 0.6822 0.6914 0.7181 0.7340 0.7549 + 0.7877 0.7883 0.7956 0.8063 0.8499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177734 + 2 C -0.096261 + 3 C -0.096261 + 4 C -0.177734 + 5 H 0.057268 + 6 H 0.057904 + 7 H 0.054486 + 8 H 0.050492 + 9 H 0.053845 + 10 H 0.053845 + 11 H 0.050492 + 12 H 0.054486 + 13 H 0.057268 + 14 H 0.057904 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0006 + Tot 0.0006 + Quadrupole Moments (Debye-Ang) + XX -27.2349 XY 0.1446 YY -26.7177 + XZ -0.0000 YZ 0.0000 ZZ -26.6181 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7595 XYZ -0.1865 + YYZ -1.6357 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6157 + Hexadecapole Moments (Debye-Ang^3) + XXXX -317.2481 XXXY -10.9078 XXYY -61.8222 + XYYY -15.5505 YYYY -65.1934 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.4756 XYZZ -4.3953 YYZZ -30.7192 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -103.6879 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0072865 0.0091749 -0.0091749 0.0072865 0.0000632 0.0007552 + 2 0.0095179 -0.0105309 0.0105312 -0.0095181 0.0000366 -0.0007829 + 3 -0.0087630 0.0128360 0.0128357 -0.0087628 -0.0000374 -0.0019041 + 7 8 9 10 11 12 + 1 -0.0014992 0.0070610 -0.0085695 0.0085695 -0.0070610 0.0014992 + 2 0.0004980 -0.0018502 0.0036601 -0.0036600 0.0018500 -0.0004979 + 3 0.0018915 -0.0091090 0.0050860 0.0050861 -0.0091091 0.0018915 + 13 14 + 1 -0.0000632 -0.0007552 + 2 -0.0000366 0.0007828 + 3 -0.0000374 -0.0019041 + Max gradient component = 1.284E-02 + RMS gradient = 6.325E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460303352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.482 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.925571 0.045000 0.045006 0.060872 0.068094 0.078351 + 0.078361 0.083087 0.083198 0.083534 0.083791 0.104009 + 0.104015 0.132391 0.147568 0.160000 0.176421 0.219640 + 0.222004 0.275325 0.283758 0.284027 0.350004 0.350112 + 0.350410 0.350995 0.352689 0.352689 0.352804 0.352920 + 0.352960 0.353571 1.090328 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00067313 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409525 + Step Taken. Stepsize is 0.171580 + + Maximum Tolerance Cnvgd? + Gradient 0.029852 0.000300 NO + Displacement 0.132947 0.001200 NO + Energy change 0.003443 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175133 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79962964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542820 + C ( 3) 2.585756 1.551271 + C ( 4) 3.267631 2.585756 1.542820 + H ( 5) 1.086010 2.175176 3.520788 4.191509 + H ( 6) 1.084676 2.172122 2.809437 2.949247 1.758625 + H ( 7) 1.086551 2.188952 2.882356 3.750348 1.758311 1.758187 + H ( 8) 2.117800 1.089572 2.156623 2.678222 2.433774 2.457908 + H ( 9) 2.196638 1.087208 2.177450 3.488556 2.533062 3.085334 + H ( 10) 3.488556 2.177450 1.087208 2.196638 4.316381 3.849609 + H ( 11) 2.678222 2.156623 1.089572 2.117800 3.714464 2.904786 + H ( 12) 3.750348 2.882356 2.188952 1.086551 4.497083 3.436933 + H ( 13) 4.191509 3.520788 2.175176 1.086010 5.178697 3.855003 + H ( 14) 2.949247 2.809437 2.172122 1.084676 3.855003 2.308326 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041542 + H ( 9) 2.568541 1.749086 + H ( 10) 3.736736 2.651408 2.363242 + H ( 11) 2.555211 3.021607 2.651408 1.749086 + H ( 12) 4.444913 2.555211 3.736736 2.568541 3.041542 + H ( 13) 4.497083 3.714464 4.316381 2.533062 2.433774 1.758311 + H ( 14) 3.436933 2.904786 3.849609 3.085334 2.457908 1.758187 + H ( 13) + H ( 14) 1.758625 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359697263 1.82e-01 + 2 -155.4380337395 1.09e-02 + 3 -155.4612499597 2.83e-03 + 4 -155.4627386390 3.39e-04 + 5 -155.4627589120 1.83e-05 + 6 -155.4627589838 2.59e-06 + 7 -155.4627589849 4.19e-07 + 8 -155.4627589850 6.51e-08 + 9 -155.4627589850 7.77e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4627589850 + Total energy in the final basis set = -155.4627589850 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0317 -11.0317 -1.0269 -0.9387 -0.8373 -0.7506 + -0.5947 -0.5854 -0.5486 -0.5089 -0.4971 -0.4725 -0.4291 -0.4241 + -0.4182 + -- Virtual -- + 0.5993 0.6205 0.6388 0.6847 0.6889 0.7106 0.7318 0.7577 + 0.7899 0.7905 0.7943 0.8052 0.8455 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.095658 + 3 C -0.095658 + 4 C -0.178335 + 5 H 0.057689 + 6 H 0.057511 + 7 H 0.055207 + 8 H 0.049992 + 9 H 0.053594 + 10 H 0.053594 + 11 H 0.049992 + 12 H 0.055207 + 13 H 0.057689 + 14 H 0.057511 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0031 + Tot 0.0031 + Quadrupole Moments (Debye-Ang) + XX -27.0947 XY 0.0635 YY -26.7095 + XZ -0.0000 YZ -0.0000 ZZ -26.7361 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6706 XYZ -0.1411 + YYZ -1.6000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7152 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8778 XXXY -10.8093 XXYY -62.0843 + XYYY -15.4229 YYYY -64.7257 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7803 XYZZ -4.3351 YYZZ -30.5813 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.2431 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026791 0.0091442 -0.0091442 0.0026791 0.0002361 -0.0005284 + 2 0.0051612 -0.0122672 0.0122674 -0.0051613 -0.0002431 -0.0002596 + 3 -0.0050428 0.0092380 0.0092378 -0.0050427 -0.0001119 0.0004498 + 7 8 9 10 11 12 + 1 0.0004921 0.0011882 -0.0039412 0.0039412 -0.0011882 -0.0004921 + 2 -0.0000698 -0.0008526 0.0040348 -0.0040348 0.0008525 0.0000698 + 3 -0.0002290 -0.0060160 0.0017120 0.0017121 -0.0060160 -0.0002290 + 13 14 + 1 -0.0002361 0.0005284 + 2 0.0002431 0.0002596 + 3 -0.0001119 0.0004498 + Max gradient component = 1.227E-02 + RMS gradient = 4.643E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462758985 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911182 0.032583 0.045000 0.045029 0.078328 0.078351 + 0.083087 0.083139 0.083534 0.084083 0.103986 0.104015 + 0.132391 0.135445 0.159913 0.160000 0.204302 0.219640 + 0.231561 0.275783 0.283758 0.290043 0.350004 0.350183 + 0.350410 0.351460 0.352688 0.352689 0.352804 0.352913 + 0.352960 0.359480 1.115456 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000014 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00271001 + Step Taken. Stepsize is 0.273472 + + Maximum Tolerance Cnvgd? + Gradient 0.007499 0.000300 NO + Displacement 0.186070 0.001200 NO + Energy change -0.002456 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241403 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.82337287 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540293 + C ( 3) 2.584669 1.548707 + C ( 4) 3.269769 2.584669 1.540293 + H ( 5) 1.085911 2.168754 3.516579 4.200314 + H ( 6) 1.085018 2.176926 2.829201 2.972818 1.756524 + H ( 7) 1.086107 2.182570 2.867801 3.733881 1.760708 1.758622 + H ( 8) 2.148412 1.089885 2.155412 2.701334 2.461847 2.503997 + H ( 9) 2.162555 1.087775 2.177542 3.496123 2.489392 3.066288 + H ( 10) 3.496123 2.177542 1.087775 2.162555 4.315250 3.866344 + H ( 11) 2.701334 2.155412 1.089885 2.148412 3.725859 2.971939 + H ( 12) 3.733881 2.867801 2.182570 1.086107 4.487832 3.432694 + H ( 13) 4.200314 3.516579 2.168754 1.085911 5.191311 3.893445 + H ( 14) 2.972818 2.829201 2.176926 1.085018 3.893445 2.353051 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060868 + H ( 9) 2.521317 1.747173 + H ( 10) 3.748447 2.608245 2.393919 + H ( 11) 2.556490 3.033616 2.608245 1.747173 + H ( 12) 4.416187 2.556490 3.748447 2.521317 3.060868 + H ( 13) 4.487832 3.725859 4.315250 2.489392 2.461847 1.760708 + H ( 14) 3.432694 2.971939 3.866344 3.066288 2.503997 1.758622 + H ( 13) + H ( 14) 1.756524 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3438651430 1.82e-01 + 2 -155.4398286876 1.09e-02 + 3 -155.4630347247 2.83e-03 + 4 -155.4645183710 3.44e-04 + 5 -155.4645392794 1.80e-05 + 6 -155.4645393490 2.52e-06 + 7 -155.4645393501 3.74e-07 + 8 -155.4645393501 5.22e-08 + 9 -155.4645393501 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4645393501 + Total energy in the final basis set = -155.4645393501 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0381 -11.0316 -11.0316 -1.0274 -0.9396 -0.8374 -0.7499 + -0.5929 -0.5890 -0.5483 -0.5086 -0.4946 -0.4751 -0.4292 -0.4248 + -0.4187 + -- Virtual -- + 0.6038 0.6171 0.6440 0.6851 0.6902 0.7095 0.7325 0.7567 + 0.7916 0.7943 0.7956 0.8101 0.8336 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178734 + 2 C -0.095090 + 3 C -0.095090 + 4 C -0.178734 + 5 H 0.057750 + 6 H 0.056949 + 7 H 0.056091 + 8 H 0.050329 + 9 H 0.052704 + 10 H 0.052704 + 11 H 0.050329 + 12 H 0.056091 + 13 H 0.057750 + 14 H 0.056949 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -27.0313 XY 0.0048 YY -26.6574 + XZ 0.0000 YZ -0.0000 ZZ -26.8330 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4126 XYZ -0.1489 + YYZ -1.3810 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6477 + Hexadecapole Moments (Debye-Ang^3) + XXXX -319.3725 XXXY -11.3301 XXYY -62.2585 + XYYY -16.0172 YYYY -64.5499 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7929 XYZZ -4.6369 YYZZ -30.4863 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.4324 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004895 0.0052484 -0.0052484 0.0004895 -0.0003818 -0.0003153 + 2 0.0006028 -0.0085244 0.0085244 -0.0006028 0.0003963 0.0000998 + 3 0.0001363 0.0018986 0.0018985 0.0001363 -0.0000108 0.0003849 + 7 8 9 10 11 12 + 1 0.0003005 -0.0011855 0.0000878 -0.0000878 0.0011855 -0.0003005 + 2 -0.0000590 0.0001606 0.0029449 -0.0029449 -0.0001607 0.0000590 + 3 -0.0004722 -0.0017090 -0.0002278 -0.0002278 -0.0017090 -0.0004722 + 13 14 + 1 0.0003818 0.0003153 + 2 -0.0003963 -0.0000998 + 3 -0.0000108 0.0003849 + Max gradient component = 8.524E-03 + RMS gradient = 2.374E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464539350 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873588 0.020214 0.045000 0.045054 0.068094 0.078351 + 0.078697 0.083087 0.083275 0.083534 0.084084 0.104015 + 0.104459 0.132391 0.147183 0.159980 0.160000 0.161529 + 0.207905 0.219640 0.239939 0.275740 0.283758 0.290917 + 0.350004 0.350287 0.350410 0.351832 0.352689 0.352701 + 0.352804 0.352926 0.352960 0.359798 1.181619 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001465 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085356 + Step Taken. Stepsize is 0.186407 + + Maximum Tolerance Cnvgd? + Gradient 0.006117 0.000300 NO + Displacement 0.105033 0.001200 NO + Energy change -0.001780 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.75804764 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542523 + C ( 3) 2.584388 1.547387 + C ( 4) 3.268993 2.584388 1.542523 + H ( 5) 1.086011 2.173317 3.518314 4.210697 + H ( 6) 1.085109 2.183060 2.844765 2.986196 1.756185 + H ( 7) 1.086024 2.179839 2.850964 3.713044 1.759290 1.758763 + H ( 8) 2.165318 1.088978 2.163661 2.726701 2.484381 2.531136 + H ( 9) 2.151803 1.088298 2.163687 3.492667 2.481907 3.061965 + H ( 10) 3.492667 2.163687 1.088298 2.151803 4.308032 3.873248 + H ( 11) 2.726701 2.163661 1.088978 2.165318 3.742900 3.026752 + H ( 12) 3.713044 2.850964 2.179839 1.086024 4.480821 3.417789 + H ( 13) 4.210697 3.518314 2.173317 1.086011 5.208268 3.923059 + H ( 14) 2.986196 2.844765 2.183060 1.085109 3.923059 2.382016 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069629 + H ( 9) 2.498368 1.748688 + H ( 10) 3.743921 2.574695 2.380694 + H ( 11) 2.561107 3.050765 2.574695 1.748688 + H ( 12) 4.382262 2.561108 3.743921 2.498368 3.069629 + H ( 13) 4.480821 3.742900 4.308032 2.481907 2.484381 1.759290 + H ( 14) 3.417789 3.026752 3.873248 3.061965 2.531136 1.758763 + H ( 13) + H ( 14) 1.756185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3394917494 1.82e-01 + 2 -155.4403406655 1.09e-02 + 3 -155.4635285515 2.83e-03 + 4 -155.4650128515 3.45e-04 + 5 -155.4650338069 1.80e-05 + 6 -155.4650338764 2.52e-06 + 7 -155.4650338775 3.70e-07 + 8 -155.4650338776 5.17e-08 + 9 -155.4650338776 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4650338776 + Total energy in the final basis set = -155.4650338776 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0383 -11.0313 -11.0313 -1.0271 -0.9389 -0.8380 -0.7494 + -0.5909 -0.5906 -0.5480 -0.5083 -0.4939 -0.4757 -0.4323 -0.4224 + -0.4183 + -- Virtual -- + 0.6080 0.6163 0.6427 0.6851 0.6894 0.7080 0.7333 0.7555 + 0.7918 0.7933 0.7955 0.8156 0.8264 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178803 + 2 C -0.094879 + 3 C -0.094879 + 4 C -0.178803 + 5 H 0.057496 + 6 H 0.056641 + 7 H 0.056224 + 8 H 0.051286 + 9 H 0.052035 + 10 H 0.052035 + 11 H 0.051286 + 12 H 0.056224 + 13 H 0.057496 + 14 H 0.056641 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -27.0325 XY -0.0328 YY -26.6218 + XZ 0.0000 YZ -0.0000 ZZ -26.8598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3470 XYZ -0.1739 + YYZ -1.2319 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5362 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8080 XXXY -12.0430 XXYY -62.4043 + XYYY -16.7367 YYYY -64.6279 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8614 XYZZ -4.9878 YYZZ -30.5564 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -105.0138 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007681 -0.0005042 0.0005042 -0.0007681 -0.0000830 -0.0000023 + 2 -0.0012745 -0.0011379 0.0011379 0.0012745 0.0000952 0.0000513 + 3 0.0004875 -0.0000330 -0.0000330 0.0004874 -0.0002448 0.0002871 + 7 8 9 10 11 12 + 1 0.0004271 -0.0006529 0.0004409 -0.0004409 0.0006529 -0.0004271 + 2 -0.0000017 0.0002142 0.0008424 -0.0008424 -0.0002142 0.0000017 + 3 -0.0003339 0.0002526 -0.0004155 -0.0004154 0.0002526 -0.0003339 + 13 14 + 1 0.0000830 0.0000023 + 2 -0.0000953 -0.0000513 + 3 -0.0002448 0.0002871 + Max gradient component = 1.274E-03 + RMS gradient = 5.376E-04 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465033878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848008 0.018496 0.045000 0.045182 0.068094 0.078351 + 0.078437 0.083087 0.083207 0.083534 0.083938 0.104015 + 0.104291 0.132391 0.144200 0.160000 0.160000 0.160000 + 0.160096 0.161831 0.201137 0.219640 0.232866 0.276511 + 0.283758 0.296685 0.350004 0.350281 0.350410 0.351388 + 0.352689 0.352695 0.352804 0.352918 0.352960 0.357563 + 1.218330 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000657 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008560 + Step Taken. Stepsize is 0.043803 + + Maximum Tolerance Cnvgd? + Gradient 0.004132 0.000300 NO + Displacement 0.020048 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054109 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79004583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540990 + C ( 3) 2.584197 1.548142 + C ( 4) 3.268776 2.584197 1.540990 + H ( 5) 1.086046 2.171991 3.518293 4.214312 + H ( 6) 1.085393 2.183171 2.849386 2.991099 1.757550 + H ( 7) 1.085938 2.174942 2.842573 3.703651 1.759777 1.759342 + H ( 8) 2.164638 1.088468 2.167976 2.734533 2.484815 2.532681 + H ( 9) 2.149263 1.088624 2.158433 3.489150 2.479283 3.061201 + H ( 10) 3.489150 2.158433 1.088624 2.149263 4.302188 3.874174 + H ( 11) 2.734533 2.167976 1.088468 2.164638 3.748085 3.041588 + H ( 12) 3.703652 2.842573 2.174942 1.085938 4.476089 3.411366 + H ( 13) 4.214312 3.518293 2.171991 1.086046 5.214020 3.933954 + H ( 14) 2.991099 2.849386 2.183171 1.085393 3.933954 2.392450 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066284 + H ( 9) 2.490272 1.750388 + H ( 10) 3.736618 2.567269 2.370997 + H ( 11) 2.559917 3.056901 2.567269 1.750388 + H ( 12) 4.366549 2.559917 3.736618 2.490272 3.066284 + H ( 13) 4.476089 3.748085 4.302188 2.479283 2.484815 1.759777 + H ( 14) 3.411366 3.041588 3.874174 3.061201 2.532681 1.759342 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426825520 1.82e-01 + 2 -155.4404149832 1.09e-02 + 3 -155.4635713913 2.83e-03 + 4 -155.4650533819 3.43e-04 + 5 -155.4650740737 1.80e-05 + 6 -155.4650741428 2.46e-06 + 7 -155.4650741438 3.73e-07 + 8 -155.4650741439 5.33e-08 + 9 -155.4650741439 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4650741439 + Total energy in the final basis set = -155.4650741439 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9393 -0.8378 -0.7491 + -0.5912 -0.5905 -0.5485 -0.5086 -0.4942 -0.4754 -0.4329 -0.4222 + -0.4176 + -- Virtual -- + 0.6091 0.6174 0.6411 0.6856 0.6893 0.7096 0.7336 0.7544 + 0.7915 0.7933 0.7957 0.8172 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094862 + 3 C -0.094862 + 4 C -0.178792 + 5 H 0.057504 + 6 H 0.056599 + 7 H 0.056205 + 8 H 0.051515 + 9 H 0.051830 + 10 H 0.051830 + 11 H 0.051515 + 12 H 0.056205 + 13 H 0.057504 + 14 H 0.056599 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -27.0478 XY -0.0300 YY -26.6114 + XZ 0.0000 YZ -0.0000 ZZ -26.8656 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2943 XYZ -0.1863 + YYZ -1.1926 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4748 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.6665 XXXY -12.3017 XXYY -62.4417 + XYYY -17.0408 YYYY -64.6785 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8668 XYZZ -5.1309 YYZZ -30.5545 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003978 -0.0006298 0.0006298 -0.0003978 -0.0000512 -0.0001476 + 2 -0.0007653 0.0011076 -0.0011076 0.0007654 0.0001462 -0.0000189 + 3 0.0009713 -0.0011477 -0.0011477 0.0009713 -0.0000243 0.0000458 + 7 8 9 10 11 12 + 1 0.0000543 0.0000398 0.0002189 -0.0002189 -0.0000398 -0.0000543 + 2 0.0000091 0.0000541 -0.0000701 0.0000701 -0.0000541 -0.0000091 + 3 0.0001225 0.0001460 -0.0001137 -0.0001137 0.0001460 0.0001225 + 13 14 + 1 0.0000512 0.0001476 + 2 -0.0001462 0.0000189 + 3 -0.0000243 0.0000458 + Max gradient component = 1.148E-03 + RMS gradient = 4.774E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465074144 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019297 0.043985 0.078092 0.082829 0.083763 0.102905 + 0.138001 0.161146 0.164368 0.190275 0.230448 0.277070 + 0.327040 0.350193 0.351297 0.352742 0.353073 0.362559 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000659 + Step Taken. Stepsize is 0.008940 + + Maximum Tolerance Cnvgd? + Gradient 0.000645 0.000300 NO + Displacement 0.005385 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012105 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76351675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541799 + C ( 3) 2.584759 1.547920 + C ( 4) 3.269781 2.584759 1.541799 + H ( 5) 1.085980 2.172904 3.518824 4.216070 + H ( 6) 1.085372 2.184608 2.851736 2.993831 1.757319 + H ( 7) 1.085913 2.175707 2.842410 3.703379 1.759376 1.758815 + H ( 8) 2.165035 1.088410 2.167958 2.735103 2.486259 2.533317 + H ( 9) 2.151063 1.088612 2.156907 3.488796 2.481114 3.063077 + H ( 10) 3.488796 2.156907 1.088612 2.151063 4.301429 3.875897 + H ( 11) 2.735103 2.167958 1.088410 2.165035 3.748143 3.044047 + H ( 12) 3.703379 2.842410 2.175707 1.085913 4.476893 3.412040 + H ( 13) 4.216070 3.518824 2.172904 1.085980 5.216159 3.937805 + H ( 14) 2.993831 2.851736 2.184608 1.085372 3.937805 2.397009 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.492681 1.750525 + H ( 10) 3.735942 2.566179 2.367018 + H ( 11) 2.559706 3.056926 2.566179 1.750525 + H ( 12) 4.365443 2.559706 3.735942 2.492681 3.066702 + H ( 13) 4.476893 3.748143 4.301429 2.481114 2.486259 1.759376 + H ( 14) 3.412040 3.044047 3.875897 3.063077 2.533317 1.758815 + H ( 13) + H ( 14) 1.757319 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409928937 1.82e-01 + 2 -155.4404152782 1.09e-02 + 3 -155.4635740855 2.83e-03 + 4 -155.4650568588 3.43e-04 + 5 -155.4650775383 1.80e-05 + 6 -155.4650776077 2.47e-06 + 7 -155.4650776087 3.75e-07 + 8 -155.4650776088 5.41e-08 + 9 -155.4650776088 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650776088 + Total energy in the final basis set = -155.4650776088 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0271 -0.9391 -0.8380 -0.7491 + -0.5911 -0.5903 -0.5484 -0.5086 -0.4943 -0.4753 -0.4329 -0.4223 + -0.4175 + -- Virtual -- + 0.6092 0.6175 0.6407 0.6853 0.6891 0.7093 0.7340 0.7546 + 0.7914 0.7931 0.7956 0.8171 0.8252 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178827 + 2 C -0.094845 + 3 C -0.094845 + 4 C -0.178827 + 5 H 0.057486 + 6 H 0.056618 + 7 H 0.056166 + 8 H 0.051553 + 9 H 0.051849 + 10 H 0.051849 + 11 H 0.051553 + 12 H 0.056166 + 13 H 0.057486 + 14 H 0.056618 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0516 XY -0.0318 YY -26.6132 + XZ 0.0000 YZ -0.0000 ZZ -26.8569 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3105 XYZ -0.1842 + YYZ -1.1941 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4713 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7715 XXXY -12.3315 XXYY -62.4793 + XYYY -17.0752 YYYY -64.6891 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8979 XYZZ -5.1429 YYZZ -30.5702 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005206 -0.0009677 0.0009677 -0.0005206 -0.0000635 0.0000354 + 2 -0.0007087 0.0013119 -0.0013119 0.0007087 0.0000441 -0.0001197 + 3 0.0005045 -0.0005830 -0.0005829 0.0005045 -0.0000737 -0.0000217 + 7 8 9 10 11 12 + 1 0.0000701 0.0000732 -0.0000751 0.0000751 -0.0000732 -0.0000701 + 2 0.0000522 0.0000079 -0.0001438 0.0001438 -0.0000079 -0.0000522 + 3 0.0000377 0.0001047 0.0000314 0.0000314 0.0001047 0.0000377 + 13 14 + 1 0.0000635 -0.0000354 + 2 -0.0000441 0.0001197 + 3 -0.0000737 -0.0000217 + Max gradient component = 1.312E-03 + RMS gradient = 4.421E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465077609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019358 0.024617 0.078328 0.083042 0.084021 0.109279 + 0.140711 0.160993 0.171891 0.206210 0.234147 0.278217 + 0.349923 0.351157 0.351678 0.352813 0.358280 0.445044 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.009398 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.007173 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008990 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76598583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541719 + C ( 3) 2.584700 1.548008 + C ( 4) 3.269599 2.584700 1.541719 + H ( 5) 1.086000 2.172978 3.518903 4.216620 + H ( 6) 1.085378 2.184346 2.852198 2.994049 1.757440 + H ( 7) 1.085942 2.175685 2.841487 3.701852 1.759352 1.758846 + H ( 8) 2.164558 1.088414 2.168131 2.734897 2.486667 2.531769 + H ( 9) 2.151372 1.088594 2.156898 3.488611 2.480874 3.063148 + H ( 10) 3.488611 2.156898 1.088594 2.151372 4.301291 3.876180 + H ( 11) 2.734897 2.168131 1.088414 2.164558 3.747701 3.044701 + H ( 12) 3.701852 2.841487 2.175685 1.085942 4.476284 3.410066 + H ( 13) 4.216620 3.518903 2.172978 1.086000 5.217133 3.939156 + H ( 14) 2.994049 2.852198 2.184346 1.085378 3.939156 2.397952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066436 + H ( 9) 2.493904 1.750577 + H ( 10) 3.735079 2.566762 2.366558 + H ( 11) 2.558442 3.057053 2.566762 1.750577 + H ( 12) 4.363109 2.558442 3.735079 2.493904 3.066436 + H ( 13) 4.476284 3.747701 4.301291 2.480874 2.486667 1.759352 + H ( 14) 3.410066 3.044701 3.876180 3.063148 2.531769 1.758846 + H ( 13) + H ( 14) 1.757440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410283944 1.82e-01 + 2 -155.4404180415 1.09e-02 + 3 -155.4635764665 2.83e-03 + 4 -155.4650592098 3.43e-04 + 5 -155.4650798856 1.80e-05 + 6 -155.4650799548 2.46e-06 + 7 -155.4650799559 3.75e-07 + 8 -155.4650799559 5.42e-08 + 9 -155.4650799559 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.32s wall 0.00s + SCF energy in the final basis set = -155.4650799559 + Total energy in the final basis set = -155.4650799559 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8380 -0.7492 + -0.5911 -0.5904 -0.5484 -0.5087 -0.4943 -0.4752 -0.4329 -0.4224 + -0.4175 + -- Virtual -- + 0.6091 0.6175 0.6406 0.6854 0.6891 0.7094 0.7341 0.7546 + 0.7913 0.7931 0.7956 0.8170 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178815 + 2 C -0.094848 + 3 C -0.094848 + 4 C -0.178815 + 5 H 0.057484 + 6 H 0.056622 + 7 H 0.056150 + 8 H 0.051552 + 9 H 0.051856 + 10 H 0.051856 + 11 H 0.051552 + 12 H 0.056150 + 13 H 0.057484 + 14 H 0.056622 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0387 + Tot 0.0387 + Quadrupole Moments (Debye-Ang) + XX -27.0523 XY -0.0309 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8567 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3108 XYZ -0.1817 + YYZ -1.1982 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7047 XXXY -12.3524 XXYY -62.4842 + XYYY -17.1101 YYYY -64.7087 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8917 XYZZ -5.1511 YYZZ -30.5722 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9516 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004574 -0.0008814 0.0008814 -0.0004574 -0.0000299 0.0000090 + 2 -0.0006086 0.0012924 -0.0012924 0.0006087 0.0000316 -0.0001183 + 3 0.0005040 -0.0005525 -0.0005524 0.0005040 -0.0000649 -0.0000178 + 7 8 9 10 11 12 + 1 0.0000716 0.0001126 -0.0001237 0.0001237 -0.0001126 -0.0000716 + 2 0.0000303 0.0000150 -0.0001326 0.0001326 -0.0000150 -0.0000303 + 3 0.0000449 0.0000399 0.0000464 0.0000464 0.0000399 0.0000449 + 13 14 + 1 0.0000299 -0.0000090 + 2 -0.0000316 0.0001183 + 3 -0.0000649 -0.0000178 + Max gradient component = 1.292E-03 + RMS gradient = 4.177E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079956 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003874 0.022045 0.078546 0.083810 0.084196 0.107664 + 0.154592 0.169949 0.176241 0.203988 0.240678 0.278990 + 0.349790 0.351298 0.351621 0.352859 0.357789 0.421840 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001472 + Step Taken. Stepsize is 0.060458 + + Maximum Tolerance Cnvgd? + Gradient 0.000264 0.000300 YES + Displacement 0.042368 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060469 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78116265 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541418 + C ( 3) 2.584217 1.548145 + C ( 4) 3.268515 2.584217 1.541418 + H ( 5) 1.086021 2.172902 3.518651 4.220029 + H ( 6) 1.085416 2.183575 2.856738 2.997272 1.757755 + H ( 7) 1.085976 2.175508 2.835012 3.691438 1.759358 1.758950 + H ( 8) 2.163314 1.088397 2.168219 2.733551 2.490682 2.524493 + H ( 9) 2.152064 1.088589 2.157118 3.488088 2.476794 3.063174 + H ( 10) 3.488088 2.157118 1.088589 2.152064 4.300267 3.879636 + H ( 11) 2.733551 2.168219 1.088397 2.163314 3.743921 3.051584 + H ( 12) 3.691438 2.835012 2.175508 1.085976 4.471560 3.398010 + H ( 13) 4.220029 3.518651 2.172902 1.086021 5.223016 3.949854 + H ( 14) 2.997272 2.856738 2.183575 1.085416 3.949854 2.407650 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065791 + H ( 9) 2.500125 1.750816 + H ( 10) 3.730326 2.568340 2.366027 + H ( 11) 2.549660 3.056863 2.568340 1.750816 + H ( 12) 4.346953 2.549660 3.730326 2.500125 3.065791 + H ( 13) 4.471560 3.743921 4.300267 2.476794 2.490682 1.759358 + H ( 14) 3.398010 3.051584 3.879636 3.063174 2.524493 1.758950 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415705058 1.82e-01 + 2 -155.4404320822 1.09e-02 + 3 -155.4635862338 2.83e-03 + 4 -155.4650686458 3.42e-04 + 5 -155.4650892997 1.80e-05 + 6 -155.4650893688 2.45e-06 + 7 -155.4650893698 3.75e-07 + 8 -155.4650893699 5.43e-08 + 9 -155.4650893699 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4650893699 + Total energy in the final basis set = -155.4650893699 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5911 -0.5904 -0.5483 -0.5089 -0.4943 -0.4751 -0.4329 -0.4225 + -0.4174 + -- Virtual -- + 0.6089 0.6176 0.6404 0.6856 0.6892 0.7098 0.7348 0.7548 + 0.7908 0.7930 0.7954 0.8168 0.8251 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094852 + 3 C -0.094852 + 4 C -0.178795 + 5 H 0.057483 + 6 H 0.056630 + 7 H 0.056123 + 8 H 0.051549 + 9 H 0.051861 + 10 H 0.051861 + 11 H 0.051549 + 12 H 0.056123 + 13 H 0.057483 + 14 H 0.056630 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0539 XY -0.0298 YY -26.6150 + XZ 0.0000 YZ -0.0000 ZZ -26.8568 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3029 XYZ -0.1657 + YYZ -1.2163 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.3164 XXXY -12.4862 XXYY -62.5200 + XYYY -17.3341 YYYY -64.8212 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8474 XYZZ -5.2037 YYZZ -30.5782 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003112 -0.0006476 0.0006476 -0.0003112 0.0000275 -0.0000500 + 2 -0.0004179 0.0012348 -0.0012348 0.0004179 -0.0000115 -0.0000808 + 3 0.0005670 -0.0005420 -0.0005420 0.0005670 -0.0000045 -0.0000174 + 7 8 9 10 11 12 + 1 0.0000218 0.0001393 -0.0001872 0.0001872 -0.0001393 -0.0000218 + 2 -0.0000107 -0.0000104 -0.0000738 0.0000738 0.0000104 0.0000107 + 3 0.0000470 -0.0001544 0.0001043 0.0001043 -0.0001544 0.0000470 + 13 14 + 1 -0.0000275 0.0000500 + 2 0.0000115 0.0000808 + 3 -0.0000045 -0.0000174 + Max gradient component = 1.235E-03 + RMS gradient = 3.741E-04 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465089370 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002593 0.023096 0.078834 0.083837 0.084374 0.107407 + 0.154806 0.169509 0.177958 0.201954 0.240263 0.279043 + 0.349864 0.351325 0.351420 0.352847 0.357774 0.435733 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000449 + Step Taken. Stepsize is 0.033719 + + Maximum Tolerance Cnvgd? + Gradient 0.000386 0.000300 NO + Displacement 0.021110 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77745458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541466 + C ( 3) 2.584288 1.548199 + C ( 4) 3.268587 2.584288 1.541466 + H ( 5) 1.086032 2.172915 3.518646 4.222583 + H ( 6) 1.085417 2.183547 2.860267 3.000516 1.757673 + H ( 7) 1.085974 2.175619 2.831689 3.686039 1.759414 1.759032 + H ( 8) 2.163682 1.088416 2.168188 2.733673 2.493804 2.521956 + H ( 9) 2.151644 1.088568 2.157466 3.488413 2.473411 3.062723 + H ( 10) 3.488413 2.157466 1.088568 2.151644 4.300070 3.882440 + H ( 11) 2.733673 2.168188 1.088416 2.163682 3.742287 3.057531 + H ( 12) 3.686039 2.831689 2.175619 1.085974 4.469381 3.392138 + H ( 13) 4.222583 3.518646 2.172915 1.086032 5.226881 3.957412 + H ( 14) 3.000516 2.860267 2.183547 1.085417 3.957412 2.415485 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066194 + H ( 9) 2.502682 1.750739 + H ( 10) 3.728621 2.568268 2.367157 + H ( 11) 2.545559 3.056857 2.568268 1.750739 + H ( 12) 4.338115 2.545559 3.728621 2.502682 3.066194 + H ( 13) 4.469381 3.742287 4.300070 2.473411 2.493804 1.759414 + H ( 14) 3.392138 3.057531 3.882440 3.062723 2.521956 1.759032 + H ( 13) + H ( 14) 1.757673 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413250961 1.82e-01 + 2 -155.4404343832 1.09e-02 + 3 -155.4635890040 2.83e-03 + 4 -155.4650715684 3.43e-04 + 5 -155.4650922359 1.80e-05 + 6 -155.4650923049 2.45e-06 + 7 -155.4650923059 3.74e-07 + 8 -155.4650923060 5.41e-08 + 9 -155.4650923060 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4650923060 + Total energy in the final basis set = -155.4650923060 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5483 -0.5090 -0.4942 -0.4751 -0.4330 -0.4225 + -0.4174 + -- Virtual -- + 0.6088 0.6175 0.6404 0.6856 0.6893 0.7098 0.7352 0.7549 + 0.7905 0.7929 0.7955 0.8168 0.8247 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178791 + 5 H 0.057478 + 6 H 0.056619 + 7 H 0.056137 + 8 H 0.051555 + 9 H 0.051851 + 10 H 0.051851 + 11 H 0.051555 + 12 H 0.056137 + 13 H 0.057478 + 14 H 0.056619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0518 XY -0.0307 YY -26.6144 + XZ 0.0000 YZ -0.0000 ZZ -26.8588 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2949 XYZ -0.1565 + YYZ -1.2210 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4798 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.2174 XXXY -12.5747 XXYY -62.5606 + XYYY -17.4692 YYYY -64.8791 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8394 XYZZ -5.2366 YYZZ -30.5774 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003836 -0.0006873 0.0006873 -0.0003836 0.0000399 -0.0000338 + 2 -0.0005272 0.0012941 -0.0012941 0.0005272 -0.0000142 -0.0000305 + 3 0.0006259 -0.0005661 -0.0005661 0.0006259 -0.0000006 0.0000001 + 7 8 9 10 11 12 + 1 0.0000062 0.0000786 -0.0001041 0.0001041 -0.0000786 -0.0000062 + 2 -0.0000220 0.0000010 -0.0000248 0.0000248 -0.0000010 0.0000220 + 3 0.0000254 -0.0001203 0.0000356 0.0000356 -0.0001203 0.0000254 + 13 14 + 1 -0.0000399 0.0000338 + 2 0.0000142 0.0000305 + 3 -0.0000006 0.0000001 + Max gradient component = 1.294E-03 + RMS gradient = 3.978E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092306 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002431 0.021295 0.077278 0.083084 0.083857 0.106999 + 0.148405 0.165659 0.172637 0.193840 0.231917 0.282097 + 0.349851 0.350989 0.351526 0.352850 0.358690 0.425835 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000123 + Step Taken. Stepsize is 0.012389 + + Maximum Tolerance Cnvgd? + Gradient 0.000209 0.000300 YES + Displacement 0.009601 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77883334 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854833 1.82e-01 + 2 -155.4404350590 1.09e-02 + 3 -155.4635896968 2.83e-03 + 4 -155.4650722239 3.43e-04 + 5 -155.4650929097 1.79e-05 + 6 -155.4650929787 2.45e-06 + 7 -155.4650929797 3.73e-07 + 8 -155.4650929797 5.38e-08 + 9 -155.4650929797 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.00s wall 0.00s + SCF energy in the final basis set = -155.4650929797 + Total energy in the final basis set = -155.4650929797 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 2.01 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092980 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002673 0.019340 0.073987 0.082809 0.083857 0.106132 + 0.141315 0.165535 0.171628 0.196156 0.228676 0.290435 + 0.349902 0.350884 0.351585 0.352885 0.359244 0.417244 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000007 + Step Taken. Stepsize is 0.001625 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001250 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Final energy is -155.465092979737 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088417 +H 1 1.088601 2 107.052987 +C 1 1.541524 2 109.559349 3 -117.491376 0 +H 4 1.085425 1 111.273986 2 -61.064477 0 +H 4 1.085943 1 110.603502 2 178.621613 0 +H 4 1.086010 1 110.363064 2 58.911594 0 +C 1 1.547969 2 109.390986 3 117.463159 0 +H 8 1.088417 1 109.390986 2 170.418597 0 +H 8 1.088601 1 108.573872 2 -73.078092 0 +C 8 1.541524 1 113.530988 2 47.709295 0 +H 11 1.085425 8 111.273986 1 61.551951 0 +H 11 1.085943 8 110.603502 1 -58.761959 0 +H 11 1.086010 8 110.363064 1 -178.471979 0 +$end + +PES scan, value: -75.0000 energy: -155.4650929797 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854937 1.82e-01 + 2 -155.4404350693 1.09e-02 + 3 -155.4635897072 2.83e-03 + 4 -155.4650722343 3.43e-04 + 5 -155.4650929200 1.79e-05 + 6 -155.4650929890 2.45e-06 + 7 -155.4650929901 3.73e-07 + 8 -155.4650929901 5.38e-08 + 9 -155.4650929901 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4650929901 + Total energy in the final basis set = -155.4650929901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092990 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053502 0.067835 0.078273 + 0.078295 0.082937 0.082937 0.083611 0.083611 0.104525 + 0.104531 0.121697 0.132764 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219785 0.219785 0.278245 + 0.283843 0.283843 0.349748 0.349748 0.349962 0.349962 + 0.352778 0.352778 0.352857 0.352857 0.353467 0.353467 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03388961 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03247016 + Step Taken. Stepsize is 0.253383 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253382 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.882093 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40747669 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541580 + C ( 3) 2.582235 1.548022 + C ( 4) 3.117096 2.582235 1.541580 + H ( 5) 1.086007 2.172788 3.517033 4.095774 + H ( 6) 1.085415 2.183796 2.838934 2.790438 1.757496 + H ( 7) 1.085935 2.175767 2.848485 3.498837 1.759457 1.759042 + H ( 8) 2.088241 1.088420 2.168764 2.783507 2.414760 2.425198 + H ( 9) 2.224651 1.088595 2.153734 3.495738 2.552034 3.113977 + H ( 10) 3.495738 2.153734 1.088595 2.224651 4.307121 3.849917 + H ( 11) 2.783507 2.168764 1.088420 2.088241 3.786486 3.112342 + H ( 12) 3.498837 2.848485 2.175767 1.085935 4.308954 3.082278 + H ( 13) 4.095774 3.517033 2.172788 1.086007 5.117330 3.776290 + H ( 14) 2.790438 2.838934 2.183796 1.085415 3.776290 2.184166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010885 + H ( 9) 2.598014 1.752048 + H ( 10) 3.781602 2.565512 2.357592 + H ( 11) 2.615264 3.057683 2.565512 1.752048 + H ( 12) 4.138154 2.615264 3.781602 2.598014 3.010885 + H ( 13) 4.308954 3.786486 4.307121 2.552034 2.414760 1.759457 + H ( 14) 3.082278 3.112342 3.849917 3.113977 2.425198 1.759042 + H ( 13) + H ( 14) 1.757496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000134 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455133187 1.82e-01 + 2 -155.4358516417 1.09e-02 + 3 -155.4590438001 2.83e-03 + 4 -155.4605291987 3.37e-04 + 5 -155.4605492184 1.87e-05 + 6 -155.4605492958 2.48e-06 + 7 -155.4605492969 5.07e-07 + 8 -155.4605492970 8.67e-08 + 9 -155.4605492970 8.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4605492970 + Total energy in the final basis set = -155.4605492970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0310 -11.0310 -1.0282 -0.9373 -0.8407 -0.7473 + -0.5917 -0.5901 -0.5497 -0.5062 -0.5041 -0.4668 -0.4334 -0.4219 + -0.4151 + -- Virtual -- + 0.6041 0.6273 0.6301 0.6710 0.6884 0.7274 0.7370 0.7547 + 0.7911 0.7931 0.7951 0.8048 0.8401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178721 + 2 C -0.095736 + 3 C -0.095736 + 4 C -0.178721 + 5 H 0.057373 + 6 H 0.059220 + 7 H 0.054103 + 8 H 0.049725 + 9 H 0.054035 + 10 H 0.054035 + 11 H 0.049725 + 12 H 0.054103 + 13 H 0.057373 + 14 H 0.059220 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.1956 XY 0.1060 YY -26.6884 + XZ -0.0000 YZ 0.0000 ZZ -26.6787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7600 XYZ -0.1192 + YYZ -1.7895 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6578 XXXY -14.5342 XXYY -58.9710 + XYYY -19.2454 YYYY -63.1442 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.0014 XYZZ -6.0603 YYZZ -31.9973 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0085280 0.0101133 -0.0101133 0.0085280 -0.0000521 0.0001116 + 2 0.0114712 -0.0140725 0.0140727 -0.0114714 0.0001072 -0.0009477 + 3 -0.0078550 0.0118952 0.0118950 -0.0078548 -0.0001259 -0.0023206 + 7 8 9 10 11 12 + 1 -0.0013251 0.0062243 -0.0079892 0.0079892 -0.0062244 0.0013251 + 2 0.0003498 -0.0010720 0.0031293 -0.0031292 0.0010718 -0.0003497 + 3 0.0020458 -0.0095378 0.0058983 0.0058984 -0.0095378 0.0020458 + 13 14 + 1 0.0000521 -0.0001116 + 2 -0.0001072 0.0009476 + 3 -0.0001259 -0.0023206 + Max gradient component = 1.407E-02 + RMS gradient = 6.759E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460549297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.482 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.924469 0.045000 0.045037 0.060706 0.067835 0.078295 + 0.078447 0.082937 0.083080 0.083611 0.083911 0.104526 + 0.104531 0.132764 0.145935 0.160000 0.171656 0.219785 + 0.230884 0.278653 0.283843 0.284274 0.349748 0.349815 + 0.349962 0.350562 0.352778 0.352778 0.352857 0.352920 + 0.353467 0.354420 1.092465 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00070790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00421058 + Step Taken. Stepsize is 0.172017 + + Maximum Tolerance Cnvgd? + Gradient 0.030920 0.000300 NO + Displacement 0.135804 0.001200 NO + Energy change 0.004544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212304 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.03165441 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543111 + C ( 3) 2.599609 1.550259 + C ( 4) 3.153874 2.599609 1.543111 + H ( 5) 1.085995 2.172573 3.529074 4.131392 + H ( 6) 1.083703 2.174644 2.849777 2.827784 1.756127 + H ( 7) 1.086647 2.190530 2.884791 3.539318 1.757818 1.758396 + H ( 8) 2.114091 1.089925 2.152428 2.798549 2.441167 2.439857 + H ( 9) 2.198248 1.087412 2.168932 3.518792 2.517258 3.087049 + H ( 10) 3.518792 2.168932 1.087412 2.198248 4.325179 3.856305 + H ( 11) 2.798549 2.152428 1.089925 2.114091 3.793242 3.141037 + H ( 12) 3.539318 2.884791 2.190530 1.086647 4.350677 3.110059 + H ( 13) 4.131392 3.529074 2.172573 1.085995 5.151383 3.819514 + H ( 14) 2.827784 2.849777 2.174644 1.083703 3.819514 2.235611 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.040045 + H ( 9) 2.585514 1.750330 + H ( 10) 3.831642 2.537429 2.411169 + H ( 11) 2.651634 3.037673 2.537429 1.750330 + H ( 12) 4.178518 2.651634 3.831642 2.585514 3.040045 + H ( 13) 4.350677 3.793242 4.325179 2.517258 2.441167 1.757818 + H ( 14) 3.110059 3.141037 3.856305 3.087049 2.439857 1.758396 + H ( 13) + H ( 14) 1.756127 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000132 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370295241 1.82e-01 + 2 -155.4382084448 1.09e-02 + 3 -155.4614837357 2.83e-03 + 4 -155.4629740442 3.41e-04 + 5 -155.4629946049 1.85e-05 + 6 -155.4629946790 2.46e-06 + 7 -155.4629946801 4.32e-07 + 8 -155.4629946801 6.86e-08 + 9 -155.4629946801 8.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4629946801 + Total energy in the final basis set = -155.4629946801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0315 -11.0315 -1.0267 -0.9380 -0.8410 -0.7469 + -0.5914 -0.5913 -0.5475 -0.5056 -0.5013 -0.4716 -0.4295 -0.4235 + -0.4182 + -- Virtual -- + 0.6019 0.6242 0.6395 0.6768 0.6851 0.7185 0.7358 0.7573 + 0.7904 0.7923 0.7962 0.8064 0.8338 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179331 + 2 C -0.095146 + 3 C -0.095146 + 4 C -0.179331 + 5 H 0.057935 + 6 H 0.058791 + 7 H 0.054908 + 8 H 0.049081 + 9 H 0.053763 + 10 H 0.053763 + 11 H 0.049081 + 12 H 0.054908 + 13 H 0.057935 + 14 H 0.058791 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0103 + Tot 0.0103 + Quadrupole Moments (Debye-Ang) + XX -27.0420 XY 0.0307 YY -26.6875 + XZ -0.0000 YZ -0.0000 ZZ -26.7821 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6672 XYZ -0.0702 + YYZ -1.7270 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8417 + Hexadecapole Moments (Debye-Ang^3) + XXXX -303.1014 XXXY -14.6561 XXYY -59.8798 + XYYY -19.3647 YYYY -62.6310 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.8487 XYZZ -6.1598 YYZZ -31.6471 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4510 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0033481 0.0108753 -0.0108753 0.0033481 0.0001813 -0.0002809 + 2 0.0073303 -0.0161902 0.0161904 -0.0073304 -0.0001633 -0.0005723 + 3 -0.0052961 0.0089304 0.0089301 -0.0052960 -0.0004121 0.0005692 + 7 8 9 10 11 12 + 1 0.0005033 0.0007256 -0.0034571 0.0034571 -0.0007256 -0.0005033 + 2 -0.0000340 -0.0003135 0.0035978 -0.0035977 0.0003133 0.0000340 + 3 -0.0000833 -0.0060278 0.0023198 0.0023198 -0.0060278 -0.0000833 + 13 14 + 1 -0.0001813 0.0002809 + 2 0.0001633 0.0005723 + 3 -0.0004122 0.0005691 + Max gradient component = 1.619E-02 + RMS gradient = 5.441E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462994680 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.002 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909176 0.033491 0.045000 0.045135 0.067835 0.078295 + 0.078350 0.082937 0.082962 0.083611 0.084108 0.104499 + 0.104531 0.132764 0.135413 0.159814 0.160000 0.182786 + 0.219785 0.247937 0.280448 0.283843 0.300825 0.349748 + 0.349838 0.349962 0.350802 0.352778 0.352778 0.352857 + 0.352943 0.353467 0.364146 1.121026 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000045 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253973 + Step Taken. Stepsize is 0.261747 + + Maximum Tolerance Cnvgd? + Gradient 0.007513 0.000300 NO + Displacement 0.184592 0.001200 NO + Energy change -0.002445 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.236768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12060460 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.539808 + C ( 3) 2.595853 1.546545 + C ( 4) 3.152476 2.595853 1.539808 + H ( 5) 1.085897 2.163632 3.520802 4.136042 + H ( 6) 1.084702 2.176949 2.866057 2.849117 1.755619 + H ( 7) 1.086298 2.185868 2.869209 3.517917 1.760296 1.759953 + H ( 8) 2.142489 1.090450 2.151587 2.822745 2.464853 2.480015 + H ( 9) 2.165914 1.087747 2.167716 3.517986 2.471909 3.067912 + H ( 10) 3.517986 2.167716 1.087747 2.165914 4.317021 3.860564 + H ( 11) 2.822745 2.151587 1.090450 2.142489 3.801200 3.204440 + H ( 12) 3.517917 2.869209 2.185868 1.086298 4.338586 3.098134 + H ( 13) 4.136042 3.520802 2.163632 1.085897 5.158431 3.853488 + H ( 14) 2.849117 2.866057 2.176949 1.084702 3.853488 2.286858 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059662 + H ( 9) 2.545127 1.747400 + H ( 10) 3.834779 2.497726 2.446093 + H ( 11) 2.664319 3.040548 2.497726 1.747400 + H ( 12) 4.142443 2.664319 3.834779 2.545127 3.059662 + H ( 13) 4.338586 3.801200 4.317021 2.471909 2.464853 1.760296 + H ( 14) 3.098134 3.204440 3.860564 3.067912 2.480015 1.759953 + H ( 13) + H ( 14) 1.755619 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3474883535 1.82e-01 + 2 -155.4398971396 1.09e-02 + 3 -155.4631434082 2.83e-03 + 4 -155.4646271859 3.47e-04 + 5 -155.4646484341 1.81e-05 + 6 -155.4646485053 2.36e-06 + 7 -155.4646485063 3.86e-07 + 8 -155.4646485064 5.65e-08 + 9 -155.4646485064 7.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4646485064 + Total energy in the final basis set = -155.4646485064 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0314 -11.0314 -1.0276 -0.9389 -0.8409 -0.7461 + -0.5943 -0.5901 -0.5472 -0.5057 -0.4989 -0.4745 -0.4275 -0.4256 + -0.4186 + -- Virtual -- + 0.6061 0.6211 0.6433 0.6807 0.6849 0.7184 0.7355 0.7562 + 0.7904 0.7915 0.7999 0.8155 0.8228 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179408 + 2 C -0.094761 + 3 C -0.094761 + 4 C -0.179408 + 5 H 0.057899 + 6 H 0.058055 + 7 H 0.055866 + 8 H 0.049492 + 9 H 0.052857 + 10 H 0.052857 + 11 H 0.049492 + 12 H 0.055866 + 13 H 0.057899 + 14 H 0.058055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0242 + Tot 0.0242 + Quadrupole Moments (Debye-Ang) + XX -26.9934 XY -0.0293 YY -26.6344 + XZ 0.0000 YZ -0.0000 ZZ -26.8764 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4331 XYZ -0.0587 + YYZ -1.5157 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.7876 XXXY -15.3035 XXYY -59.9709 + XYYY -19.9566 YYYY -62.7451 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7970 XYZZ -6.4599 YYZZ -31.4030 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.6843 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014243 0.0062087 -0.0062087 0.0014243 -0.0004502 -0.0005197 + 2 0.0017466 -0.0119050 0.0119050 -0.0017466 0.0005332 0.0000393 + 3 -0.0004872 0.0017623 0.0017621 -0.0004872 0.0002418 0.0002458 + 7 8 9 10 11 12 + 1 0.0004985 -0.0011948 -0.0000357 0.0000357 0.0011948 -0.0004985 + 2 -0.0000234 0.0005929 0.0026094 -0.0026094 -0.0005930 0.0000233 + 3 -0.0004528 -0.0014137 0.0001038 0.0001039 -0.0014137 -0.0004528 + 13 14 + 1 0.0004502 0.0005197 + 2 -0.0005332 -0.0000393 + 3 0.0002419 0.0002458 + Max gradient component = 1.190E-02 + RMS gradient = 3.091E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464648506 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.001 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874953 0.020625 0.045000 0.045234 0.067835 0.078295 + 0.078694 0.082937 0.083230 0.083611 0.084249 0.104531 + 0.104680 0.132764 0.144301 0.159981 0.160000 0.163325 + 0.189154 0.219785 0.257487 0.280893 0.283843 0.302112 + 0.349748 0.349962 0.349962 0.352109 0.352778 0.352795 + 0.352857 0.353180 0.353467 0.363737 1.181701 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001174 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00080150 + Step Taken. Stepsize is 0.178261 + + Maximum Tolerance Cnvgd? + Gradient 0.005531 0.000300 NO + Displacement 0.107500 0.001200 NO + Energy change -0.001654 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.96902013 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542704 + C ( 3) 2.599061 1.548034 + C ( 4) 3.155844 2.599061 1.542704 + H ( 5) 1.086029 2.170738 3.526816 4.150151 + H ( 6) 1.084362 2.184036 2.886197 2.871434 1.753979 + H ( 7) 1.086052 2.182189 2.852762 3.495902 1.758883 1.759427 + H ( 8) 2.157821 1.089161 2.162283 2.852209 2.488560 2.505334 + H ( 9) 2.155944 1.088406 2.158167 3.515058 2.465532 3.064485 + H ( 10) 3.515058 2.158167 1.088406 2.155944 4.315091 3.865935 + H ( 11) 2.852209 2.162283 1.089161 2.157821 3.820996 3.259607 + H ( 12) 3.495902 2.852762 2.182189 1.086052 4.332952 3.085519 + H ( 13) 4.150151 3.526816 2.170738 1.086029 5.178421 3.887748 + H ( 14) 2.871434 2.886197 2.184036 1.084362 3.887748 2.335261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066316 + H ( 9) 2.523528 1.748214 + H ( 10) 3.826580 2.471566 2.445578 + H ( 11) 2.676674 3.053017 2.471566 1.748214 + H ( 12) 4.101782 2.676674 3.826580 2.523528 3.066316 + H ( 13) 4.332952 3.820996 4.315091 2.465532 2.488560 1.758883 + H ( 14) 3.085519 3.259607 3.865935 3.064485 2.505334 1.759427 + H ( 13) + H ( 14) 1.753979 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3385676501 1.82e-01 + 2 -155.4403493925 1.09e-02 + 3 -155.4635866816 2.83e-03 + 4 -155.4650735594 3.47e-04 + 5 -155.4650948613 1.83e-05 + 6 -155.4650949331 2.45e-06 + 7 -155.4650949342 3.89e-07 + 8 -155.4650949342 5.70e-08 + 9 -155.4650949342 7.20e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650949342 + Total energy in the final basis set = -155.4650949342 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0312 -11.0312 -1.0266 -0.9383 -0.8412 -0.7461 + -0.5955 -0.5877 -0.5468 -0.5057 -0.4979 -0.4753 -0.4295 -0.4237 + -0.4188 + -- Virtual -- + 0.6095 0.6199 0.6402 0.6814 0.6850 0.7173 0.7364 0.7541 + 0.7885 0.7906 0.7998 0.8154 0.8219 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179582 + 2 C -0.094592 + 3 C -0.094592 + 4 C -0.179582 + 5 H 0.057650 + 6 H 0.057730 + 7 H 0.056015 + 8 H 0.050509 + 9 H 0.052269 + 10 H 0.052269 + 11 H 0.050509 + 12 H 0.056015 + 13 H 0.057650 + 14 H 0.057730 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0368 + Tot 0.0368 + Quadrupole Moments (Debye-Ang) + XX -26.9869 XY -0.0528 YY -26.6018 + XZ 0.0000 YZ -0.0000 ZZ -26.8968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4140 XYZ -0.0851 + YYZ -1.3836 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7479 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.6583 XXXY -16.2392 XXYY -60.2568 + XYYY -20.8659 YYYY -63.1701 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.9443 XYZZ -6.8356 YYZZ -31.4077 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.3799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0012919 -0.0012919 -0.0000162 -0.0000694 0.0003423 + 2 0.0004556 -0.0035263 0.0035263 -0.0004556 0.0002128 -0.0000528 + 3 -0.0009514 0.0010559 0.0010559 -0.0009514 -0.0004501 0.0004215 + 7 8 9 10 11 12 + 1 0.0004121 -0.0002200 0.0004174 -0.0004174 0.0002200 -0.0004121 + 2 0.0001303 0.0001378 0.0006811 -0.0006811 -0.0001378 -0.0001303 + 3 -0.0001393 0.0003470 -0.0002837 -0.0002837 0.0003470 -0.0001393 + 13 14 + 1 0.0000694 -0.0003423 + 2 -0.0002128 0.0000528 + 3 -0.0004501 0.0004215 + Max gradient component = 3.526E-03 + RMS gradient = 9.257E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465094934 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.852942 0.018504 0.045000 0.045596 0.067835 0.078295 + 0.078589 0.082937 0.083119 0.083611 0.084002 0.104531 + 0.104646 0.132764 0.142382 0.160000 0.160093 0.165165 + 0.188023 0.219785 0.249000 0.280618 0.283843 0.314154 + 0.349748 0.349962 0.349968 0.351636 0.352778 0.352785 + 0.352857 0.353467 0.353953 0.363413 1.213658 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008524 + Step Taken. Stepsize is 0.042002 + + Maximum Tolerance Cnvgd? + Gradient 0.003907 0.000300 NO + Displacement 0.023450 0.001200 NO + Energy change -0.000446 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13898092 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540766 + C ( 3) 2.592780 1.546640 + C ( 4) 3.143099 2.592780 1.540766 + H ( 5) 1.086017 2.168326 3.521058 4.140451 + H ( 6) 1.085015 2.182700 2.882674 2.859825 1.756613 + H ( 7) 1.086153 2.178320 2.838868 3.475014 1.759528 1.760180 + H ( 8) 2.158436 1.088849 2.164120 2.851341 2.490820 2.505875 + H ( 9) 2.154166 1.088636 2.152630 3.507129 2.462664 3.063645 + H ( 10) 3.507129 2.152630 1.088636 2.154166 4.306969 3.858640 + H ( 11) 2.851341 2.164120 1.088849 2.158436 3.817300 3.263584 + H ( 12) 3.475014 2.838868 2.178320 1.086153 4.316002 3.063026 + H ( 13) 4.140451 3.521058 2.168326 1.086017 5.170461 3.879277 + H ( 14) 2.859825 2.882674 2.182700 1.085015 3.879277 2.326354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064992 + H ( 9) 2.518589 1.750103 + H ( 10) 3.814717 2.464177 2.439485 + H ( 11) 2.667333 3.055825 2.464177 1.750103 + H ( 12) 4.075940 2.667333 3.814717 2.518589 3.064992 + H ( 13) 4.316002 3.817300 4.306969 2.462664 2.490820 1.759528 + H ( 14) 3.063026 3.263584 3.858640 3.063645 2.505875 1.760180 + H ( 13) + H ( 14) 1.756613 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3451191479 1.82e-01 + 2 -155.4404406739 1.09e-02 + 3 -155.4636283413 2.83e-03 + 4 -155.4651105078 3.45e-04 + 5 -155.4651315274 1.81e-05 + 6 -155.4651315980 2.33e-06 + 7 -155.4651315990 3.86e-07 + 8 -155.4651315990 5.75e-08 + 9 -155.4651315990 7.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.34s wall 0.00s + SCF energy in the final basis set = -155.4651315990 + Total energy in the final basis set = -155.4651315990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0311 -11.0311 -1.0275 -0.9384 -0.8411 -0.7457 + -0.5962 -0.5881 -0.5471 -0.5057 -0.4983 -0.4752 -0.4300 -0.4234 + -0.4183 + -- Virtual -- + 0.6114 0.6210 0.6391 0.6815 0.6850 0.7193 0.7360 0.7537 + 0.7881 0.7912 0.7995 0.8150 0.8239 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179406 + 2 C -0.094625 + 3 C -0.094625 + 4 C -0.179406 + 5 H 0.057583 + 6 H 0.057651 + 7 H 0.055980 + 8 H 0.050757 + 9 H 0.052060 + 10 H 0.052060 + 11 H 0.050757 + 12 H 0.055980 + 13 H 0.057583 + 14 H 0.057651 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0392 + Tot 0.0392 + Quadrupole Moments (Debye-Ang) + XX -27.0119 XY -0.0613 YY -26.5902 + XZ 0.0000 YZ -0.0000 ZZ -26.9090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3752 XYZ -0.0911 + YYZ -1.3589 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7226 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.4799 XXXY -16.3664 XXYY -59.9847 + XYYY -20.9913 YYYY -63.3275 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6549 XYZZ -6.9113 YYZZ -31.4288 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5086 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005982 0.0004511 -0.0004511 0.0005982 -0.0001071 -0.0002956 + 2 0.0004050 -0.0014618 0.0014618 -0.0004050 0.0002189 -0.0000619 + 3 -0.0000881 -0.0002835 -0.0002836 -0.0000881 0.0000841 -0.0000559 + 7 8 9 10 11 12 + 1 0.0002015 0.0000796 0.0000689 -0.0000689 -0.0000796 -0.0002015 + 2 -0.0000517 0.0001117 -0.0002113 0.0002113 -0.0001117 0.0000517 + 3 0.0000932 0.0003419 -0.0000917 -0.0000917 0.0003419 0.0000932 + 13 14 + 1 0.0001071 0.0002956 + 2 -0.0002189 0.0000619 + 3 0.0000841 -0.0000559 + Max gradient component = 1.462E-03 + RMS gradient = 3.998E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465131599 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.042108 0.077566 0.082378 0.083813 0.104286 + 0.140733 0.160590 0.167539 0.185684 0.243958 0.281312 + 0.342248 0.349970 0.351054 0.352829 0.354286 0.419856 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001287 + Step Taken. Stepsize is 0.013755 + + Maximum Tolerance Cnvgd? + Gradient 0.000773 0.000300 NO + Displacement 0.009972 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016057 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09244302 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541378 + C ( 3) 2.594413 1.547628 + C ( 4) 3.145451 2.594413 1.541378 + H ( 5) 1.085971 2.169645 3.523051 4.143934 + H ( 6) 1.084903 2.184008 2.886236 2.864667 1.756234 + H ( 7) 1.086050 2.178011 2.838129 3.474237 1.759243 1.759603 + H ( 8) 2.157993 1.088696 2.165121 2.852740 2.492524 2.505364 + H ( 9) 2.155408 1.088642 2.152688 3.508049 2.463998 3.065057 + H ( 10) 3.508049 2.152688 1.088642 2.155408 4.308256 3.861627 + H ( 11) 2.852740 2.165121 1.088696 2.157993 3.818245 3.266737 + H ( 12) 3.474237 2.838129 2.178011 1.086050 4.317151 3.063940 + H ( 13) 4.143934 3.523051 2.169645 1.085971 5.174526 3.885242 + H ( 14) 2.864667 2.886236 2.184008 1.084903 3.885242 2.334281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064064 + H ( 9) 2.519969 1.750433 + H ( 10) 3.813727 2.464965 2.437996 + H ( 11) 2.666530 3.056697 2.464965 1.750433 + H ( 12) 4.072683 2.666530 3.813727 2.519969 3.064064 + H ( 13) 4.317151 3.818245 4.308256 2.463998 2.492524 1.759243 + H ( 14) 3.063940 3.266737 3.861627 3.065057 2.505364 1.759603 + H ( 13) + H ( 14) 1.756234 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426609165 1.82e-01 + 2 -155.4404453565 1.09e-02 + 3 -155.4636362087 2.83e-03 + 4 -155.4651195243 3.45e-04 + 5 -155.4651404854 1.81e-05 + 6 -155.4651405564 2.34e-06 + 7 -155.4651405574 3.89e-07 + 8 -155.4651405574 5.84e-08 + 9 -155.4651405574 7.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651405574 + Total energy in the final basis set = -155.4651405574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0272 -0.9383 -0.8411 -0.7458 + -0.5961 -0.5878 -0.5470 -0.5058 -0.4983 -0.4750 -0.4300 -0.4236 + -0.4182 + -- Virtual -- + 0.6112 0.6212 0.6385 0.6813 0.6850 0.7191 0.7364 0.7536 + 0.7879 0.7909 0.7993 0.8146 0.8238 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179487 + 2 C -0.094594 + 3 C -0.094594 + 4 C -0.179487 + 5 H 0.057595 + 6 H 0.057673 + 7 H 0.055944 + 8 H 0.050776 + 9 H 0.052094 + 10 H 0.052094 + 11 H 0.050776 + 12 H 0.055944 + 13 H 0.057595 + 14 H 0.057673 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0393 + Tot 0.0393 + Quadrupole Moments (Debye-Ang) + XX -27.0112 XY -0.0581 YY -26.5928 + XZ 0.0000 YZ -0.0000 ZZ -26.9025 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3859 XYZ -0.0936 + YYZ -1.3654 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7282 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.7608 XXXY -16.4491 XXYY -60.0718 + XYYY -21.0977 YYYY -63.3840 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7059 XYZZ -6.9410 YYZZ -31.4461 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5284 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004432 0.0007836 -0.0007836 0.0004432 -0.0000862 -0.0000536 + 2 0.0007697 -0.0010936 0.0010936 -0.0007697 0.0001288 -0.0001635 + 3 -0.0004829 0.0003191 0.0003191 -0.0004829 -0.0000641 -0.0000682 + 7 8 9 10 11 12 + 1 0.0000931 0.0002139 -0.0000697 0.0000697 -0.0002139 -0.0000931 + 2 0.0000477 0.0000004 -0.0002660 0.0002660 -0.0000004 -0.0000477 + 3 0.0001423 0.0001525 0.0000013 0.0000013 0.0001525 0.0001423 + 13 14 + 1 0.0000862 0.0000536 + 2 -0.0001288 0.0001635 + 3 -0.0000641 -0.0000682 + Max gradient component = 1.094E-03 + RMS gradient = 3.887E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465140557 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015282 0.020111 0.078164 0.083116 0.084346 0.104514 + 0.142623 0.160573 0.166250 0.219017 0.251979 0.283485 + 0.345696 0.350158 0.351836 0.352874 0.361530 0.502160 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001306 + Step Taken. Stepsize is 0.028010 + + Maximum Tolerance Cnvgd? + Gradient 0.000363 0.000300 NO + Displacement 0.021284 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025850 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07716448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541835 + C ( 3) 2.594736 1.548003 + C ( 4) 3.145308 2.594736 1.541835 + H ( 5) 1.085965 2.170786 3.523831 4.145660 + H ( 6) 1.084801 2.184465 2.888890 2.867133 1.756080 + H ( 7) 1.086052 2.178234 2.835503 3.469435 1.759001 1.759199 + H ( 8) 2.157611 1.088635 2.165288 2.851964 2.495582 2.502614 + H ( 9) 2.156721 1.088614 2.152820 3.508330 2.464174 3.065908 + H ( 10) 3.508330 2.152820 1.088614 2.156721 4.309211 3.863807 + H ( 11) 2.851964 2.165288 1.088635 2.157611 3.816468 3.269068 + H ( 12) 3.469436 2.835503 2.178234 1.086052 4.315333 3.059280 + H ( 13) 4.145660 3.523831 2.170786 1.085965 5.177263 3.889770 + H ( 14) 2.867133 2.888890 2.184465 1.084801 3.889770 2.341335 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063690 + H ( 9) 2.523600 1.750799 + H ( 10) 3.811612 2.465986 2.437046 + H ( 11) 2.662633 3.056799 2.465986 1.750799 + H ( 12) 4.064382 2.662633 3.811612 2.523600 3.063690 + H ( 13) 4.315333 3.816468 4.309211 2.464174 2.495582 1.759001 + H ( 14) 3.059280 3.269068 3.863807 3.065908 2.502614 1.759199 + H ( 13) + H ( 14) 1.756080 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3411689995 1.82e-01 + 2 -155.4404540327 1.09e-02 + 3 -155.4636461568 2.83e-03 + 4 -155.4651300929 3.45e-04 + 5 -155.4651510244 1.81e-05 + 6 -155.4651510955 2.35e-06 + 7 -155.4651510965 3.91e-07 + 8 -155.4651510965 5.88e-08 + 9 -155.4651510966 7.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4651510966 + Total energy in the final basis set = -155.4651510966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9382 -0.8411 -0.7459 + -0.5961 -0.5876 -0.5469 -0.5059 -0.4983 -0.4749 -0.4300 -0.4237 + -0.4182 + -- Virtual -- + 0.6111 0.6213 0.6383 0.6812 0.6850 0.7189 0.7368 0.7537 + 0.7877 0.7906 0.7992 0.8144 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179519 + 2 C -0.094573 + 3 C -0.094573 + 4 C -0.179519 + 5 H 0.057587 + 6 H 0.057693 + 7 H 0.055898 + 8 H 0.050786 + 9 H 0.052128 + 10 H 0.052128 + 11 H 0.050786 + 12 H 0.055898 + 13 H 0.057587 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0114 XY -0.0576 YY -26.5957 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3965 XYZ -0.0917 + YYZ -1.3814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.5973 XXXY -16.5239 XXYY -60.1126 + XYYY -21.2029 YYYY -63.4642 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6903 XYZZ -6.9677 YYZZ -31.4652 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004063 0.0009322 -0.0009322 0.0004063 -0.0000306 0.0000785 + 2 0.0010340 -0.0010019 0.0010019 -0.0010340 0.0000427 -0.0002305 + 3 -0.0007764 0.0008007 0.0008007 -0.0007764 -0.0001555 -0.0000304 + 7 8 9 10 11 12 + 1 0.0000588 0.0002243 -0.0001858 0.0001858 -0.0002243 -0.0000588 + 2 0.0000608 -0.0000533 -0.0002653 0.0002653 0.0000533 -0.0000608 + 3 0.0001180 -0.0000221 0.0000658 0.0000658 -0.0000221 0.0001180 + 13 14 + 1 0.0000306 -0.0000785 + 2 -0.0000427 0.0002305 + 3 -0.0001555 -0.0000304 + Max gradient component = 1.034E-03 + RMS gradient = 4.691E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151097 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004458 0.020561 0.078979 0.083527 0.084727 0.105422 + 0.143237 0.160558 0.168945 0.217291 0.255580 0.286591 + 0.346268 0.350170 0.352178 0.352909 0.360043 0.609021 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002762 + Step Taken. Stepsize is 0.075426 + + Maximum Tolerance Cnvgd? + Gradient 0.000488 0.000300 NO + Displacement 0.053809 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073218 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07894288 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542048 + C ( 3) 2.594410 1.548481 + C ( 4) 3.143567 2.594410 1.542048 + H ( 5) 1.085954 2.171682 3.523840 4.148594 + H ( 6) 1.084776 2.184355 2.895069 2.872811 1.756119 + H ( 7) 1.086039 2.178255 2.827448 3.454852 1.758872 1.758966 + H ( 8) 2.156923 1.088578 2.165384 2.849917 2.502510 2.494965 + H ( 9) 2.157836 1.088577 2.153639 3.508498 2.460182 3.066020 + H ( 10) 3.508498 2.153639 1.088577 2.157836 4.310148 3.868445 + H ( 11) 2.849917 2.165384 1.088578 2.156923 3.810662 3.276711 + H ( 12) 3.454852 2.827448 2.178255 1.086039 4.308395 3.044461 + H ( 13) 4.148594 3.523840 2.171682 1.085954 5.182556 3.901271 + H ( 14) 2.872811 2.895069 2.184355 1.084776 3.901271 2.360727 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062979 + H ( 9) 2.531362 1.751287 + H ( 10) 3.805867 2.467980 2.437456 + H ( 11) 2.652459 3.056788 2.467980 1.751287 + H ( 12) 4.040101 2.652459 3.805867 2.531362 3.062979 + H ( 13) 4.308395 3.810662 4.310148 2.460182 2.502510 1.758872 + H ( 14) 3.044461 3.276711 3.868445 3.066020 2.494965 1.758966 + H ( 13) + H ( 14) 1.756119 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401120266 1.82e-01 + 2 -155.4404761109 1.09e-02 + 3 -155.4636647083 2.83e-03 + 4 -155.4651489027 3.44e-04 + 5 -155.4651697900 1.81e-05 + 6 -155.4651698609 2.33e-06 + 7 -155.4651698619 3.91e-07 + 8 -155.4651698619 5.89e-08 + 9 -155.4651698620 7.43e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651698620 + Total energy in the final basis set = -155.4651698620 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0270 -0.9381 -0.8410 -0.7461 + -0.5961 -0.5876 -0.5467 -0.5061 -0.4982 -0.4748 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6108 0.6214 0.6379 0.6815 0.6851 0.7189 0.7375 0.7540 + 0.7873 0.7896 0.7994 0.8135 0.8240 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179532 + 2 C -0.094547 + 3 C -0.094547 + 4 C -0.179532 + 5 H 0.057582 + 6 H 0.057690 + 7 H 0.055866 + 8 H 0.050793 + 9 H 0.052148 + 10 H 0.052148 + 11 H 0.050793 + 12 H 0.055866 + 13 H 0.057582 + 14 H 0.057690 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0101 XY -0.0576 YY -26.5984 + XZ 0.0000 YZ -0.0000 ZZ -26.8980 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3947 XYZ -0.0816 + YYZ -1.4154 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.9875 XXXY -16.7272 XXYY -60.1813 + XYYY -21.4726 YYYY -63.6700 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6107 XYZZ -7.0389 YYZZ -31.4821 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.6681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003667 0.0012511 -0.0012511 0.0003667 0.0000271 0.0001670 + 2 0.0012505 -0.0009006 0.0009006 -0.0012505 -0.0000573 -0.0002197 + 3 -0.0008953 0.0011560 0.0011560 -0.0008953 -0.0001887 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000313 0.0001849 -0.0002195 0.0002195 -0.0001849 0.0000313 + 2 0.0000705 -0.0001069 -0.0002041 0.0002041 0.0001069 -0.0000705 + 3 0.0000926 -0.0002629 0.0000959 0.0000959 -0.0002629 0.0000926 + 13 14 + 1 -0.0000271 -0.0001670 + 2 0.0000573 0.0002197 + 3 -0.0001887 0.0000024 + Max gradient component = 1.251E-03 + RMS gradient = 5.588E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465169862 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002876 0.021117 0.079223 0.083593 0.084675 0.105271 + 0.142722 0.160828 0.169013 0.215141 0.253196 0.288675 + 0.346270 0.350189 0.352067 0.352908 0.359469 0.601247 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001392 + Step Taken. Stepsize is 0.055526 + + Maximum Tolerance Cnvgd? + Gradient 0.000699 0.000300 NO + Displacement 0.036449 0.001200 NO + Energy change -0.000019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056206 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.10784830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.593005 1.547832 + C ( 4) 3.140735 2.593005 1.542016 + H ( 5) 1.085959 2.171429 3.522103 4.148868 + H ( 6) 1.084853 2.183877 2.898751 2.875601 1.756239 + H ( 7) 1.086069 2.178756 2.821214 3.443069 1.758959 1.759152 + H ( 8) 2.157493 1.088646 2.164580 2.847970 2.507687 2.490281 + H ( 9) 2.157807 1.088563 2.153802 3.507925 2.455384 3.065250 + H ( 10) 3.507925 2.153802 1.088563 2.157807 4.309491 3.870939 + H ( 11) 2.847970 2.164580 1.088646 2.157493 3.805234 3.282972 + H ( 12) 3.443069 2.821214 2.178756 1.086069 4.301835 3.032013 + H ( 13) 4.148868 3.522103 2.171429 1.085959 5.184299 3.908267 + H ( 14) 2.875601 2.898751 2.183877 1.084853 3.908267 2.374299 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063647 + H ( 9) 2.536927 1.751100 + H ( 10) 3.801920 2.467987 2.438542 + H ( 11) 2.645444 3.056024 2.467987 1.751100 + H ( 12) 4.021508 2.645444 3.801920 2.536927 3.063647 + H ( 13) 4.301835 3.805234 4.309491 2.455384 2.507687 1.758959 + H ( 14) 3.032013 3.282972 3.870939 3.065250 2.490281 1.759152 + H ( 13) + H ( 14) 1.756239 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3407985955 1.82e-01 + 2 -155.4404890916 1.09e-02 + 3 -155.4636740132 2.83e-03 + 4 -155.4651577663 3.45e-04 + 5 -155.4651786951 1.81e-05 + 6 -155.4651787657 2.32e-06 + 7 -155.4651787666 3.89e-07 + 8 -155.4651787667 5.83e-08 + 9 -155.4651787667 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4651787667 + Total energy in the final basis set = -155.4651787667 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9380 -0.8410 -0.7461 + -0.5962 -0.5876 -0.5465 -0.5062 -0.4981 -0.4749 -0.4301 -0.4238 + -0.4181 + -- Virtual -- + 0.6109 0.6213 0.6380 0.6821 0.6848 0.7187 0.7378 0.7542 + 0.7871 0.7890 0.7999 0.8129 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179488 + 2 C -0.094546 + 3 C -0.094546 + 4 C -0.179488 + 5 H 0.057560 + 6 H 0.057663 + 7 H 0.055892 + 8 H 0.050798 + 9 H 0.052122 + 10 H 0.052122 + 11 H 0.050798 + 12 H 0.055892 + 13 H 0.057560 + 14 H 0.057663 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0099 XY -0.0609 YY -26.5981 + XZ 0.0000 YZ -0.0000 ZZ -26.9008 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3842 XYZ -0.0704 + YYZ -1.4340 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.3197 XXXY -16.8566 XXYY -60.1852 + XYYY -21.6321 YYYY -63.8031 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.5166 XYZZ -7.0806 YYZZ -31.4795 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7486 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003745 0.0009664 -0.0009664 0.0003745 0.0000232 0.0001315 + 2 0.0009823 -0.0010458 0.0010458 -0.0009823 -0.0000635 -0.0001237 + 3 -0.0007956 0.0010061 0.0010061 -0.0007956 -0.0001067 0.0000063 + 7 8 9 10 11 12 + 1 -0.0000208 0.0000420 -0.0001551 0.0001551 -0.0000420 0.0000208 + 2 0.0000367 -0.0000689 -0.0000967 0.0000967 0.0000689 -0.0000367 + 3 0.0000074 -0.0001860 0.0000685 0.0000685 -0.0001860 0.0000074 + 13 14 + 1 -0.0000232 -0.0001315 + 2 0.0000635 0.0001237 + 3 -0.0001067 0.0000063 + Max gradient component = 1.046E-03 + RMS gradient = 4.834E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465178767 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002796 0.020937 0.076386 0.082978 0.083904 0.105209 + 0.141045 0.161580 0.168870 0.207468 0.246299 0.295629 + 0.345822 0.350151 0.351572 0.352921 0.358418 0.502690 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000366 + Step Taken. Stepsize is 0.017255 + + Maximum Tolerance Cnvgd? + Gradient 0.000474 0.000300 NO + Displacement 0.012210 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12919424 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541567 + C ( 3) 2.592315 1.547556 + C ( 4) 3.139761 2.592315 1.541567 + H ( 5) 1.085987 2.170663 3.521105 4.148741 + H ( 6) 1.084949 2.183050 2.899444 2.876315 1.756435 + H ( 7) 1.086085 2.178582 2.819156 3.439338 1.759191 1.759580 + H ( 8) 2.157654 1.088708 2.164447 2.847831 2.508620 2.488638 + H ( 9) 2.156784 1.088577 2.154189 3.507694 2.452339 3.064028 + H ( 10) 3.507694 2.154189 1.088577 2.156784 4.309003 3.871193 + H ( 11) 2.847831 2.164447 1.088708 2.157654 3.803801 3.285517 + H ( 12) 3.439338 2.819156 2.178582 1.086085 4.299570 3.027779 + H ( 13) 4.148741 3.521105 2.170663 1.085987 5.184520 3.910371 + H ( 14) 2.876315 2.899444 2.183050 1.084949 3.910371 2.378656 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063851 + H ( 9) 2.537656 1.750707 + H ( 10) 3.800839 2.468032 2.440187 + H ( 11) 2.643927 3.055973 2.468032 1.750707 + H ( 12) 4.015663 2.643927 3.800839 2.537656 3.063851 + H ( 13) 4.299570 3.803801 4.309003 2.452339 2.508620 1.759191 + H ( 14) 3.027779 3.285517 3.871193 3.064028 2.488638 1.759580 + H ( 13) + H ( 14) 1.756435 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3420598429 1.82e-01 + 2 -155.4404933680 1.09e-02 + 3 -155.4636765463 2.83e-03 + 4 -155.4651597378 3.45e-04 + 5 -155.4651807125 1.81e-05 + 6 -155.4651807829 2.31e-06 + 7 -155.4651807838 3.86e-07 + 8 -155.4651807839 5.77e-08 + 9 -155.4651807839 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4651807839 + Total energy in the final basis set = -155.4651807839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5466 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6109 0.6212 0.6381 0.6825 0.6848 0.7189 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8127 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179444 + 2 C -0.094560 + 3 C -0.094560 + 4 C -0.179444 + 5 H 0.057561 + 6 H 0.057635 + 7 H 0.055931 + 8 H 0.050791 + 9 H 0.052086 + 10 H 0.052086 + 11 H 0.050791 + 12 H 0.055931 + 13 H 0.057561 + 14 H 0.057635 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0082 XY -0.0614 YY -26.5959 + XZ 0.0000 YZ -0.0000 ZZ -26.9065 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3693 XYZ -0.0651 + YYZ -1.4353 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.1139 XXXY -16.9007 XXYY -60.1801 + XYYY -21.6815 YYYY -63.8394 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4830 XYZZ -7.0946 YYZZ -31.4632 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7341 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004118 0.0008719 -0.0008719 0.0004118 0.0000202 0.0000191 + 2 0.0007621 -0.0011572 0.0011572 -0.0007621 -0.0000154 -0.0000113 + 3 -0.0004856 0.0005456 0.0005456 -0.0004855 -0.0000233 0.0000149 + 7 8 9 10 11 12 + 1 -0.0000164 0.0000189 -0.0000123 0.0000123 -0.0000189 0.0000164 + 2 0.0000027 -0.0000160 -0.0000128 0.0000128 0.0000160 -0.0000027 + 3 0.0000148 -0.0000679 0.0000014 0.0000014 -0.0000679 0.0000148 + 13 14 + 1 -0.0000202 -0.0000191 + 2 0.0000154 0.0000113 + 3 -0.0000233 0.0000149 + Max gradient component = 1.157E-03 + RMS gradient = 4.019E-04 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180784 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003139 0.020076 0.070593 0.082555 0.083878 0.107317 + 0.138984 0.162513 0.168771 0.199392 0.243095 0.311138 + 0.345515 0.349973 0.351192 0.353090 0.357971 0.453422 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.003373 + + Maximum Tolerance Cnvgd? + Gradient 0.000153 0.000300 YES + Displacement 0.002569 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003053 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13451884 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423588929 1.82e-01 + 2 -155.4404935516 1.09e-02 + 3 -155.4636767903 2.83e-03 + 4 -155.4651598640 3.45e-04 + 5 -155.4651808571 1.80e-05 + 6 -155.4651809275 2.31e-06 + 7 -155.4651809284 3.86e-07 + 8 -155.4651809285 5.76e-08 + 9 -155.4651809285 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4651809285 + Total energy in the final basis set = -155.4651809285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180928 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002926 0.019641 0.068922 0.082840 0.083872 0.109043 + 0.140112 0.167328 0.170354 0.202580 0.242454 0.344821 + 0.349382 0.350937 0.351101 0.357596 0.380391 0.443314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001398 + + Maximum Tolerance Cnvgd? + Gradient 0.000073 0.000300 YES + Displacement 0.000947 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Final energy is -155.465180928479 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088586 +H 1 1.088733 2 107.026414 +C 1 1.541577 2 108.948233 3 117.768514 0 +H 4 1.084976 1 111.248090 2 -173.634359 0 +H 4 1.085974 1 110.179360 2 -53.877893 0 +H 4 1.086085 1 110.833808 2 65.823299 0 +C 1 1.547260 2 108.350777 3 -117.563603 0 +H 8 1.088586 1 108.350777 2 56.905254 0 +H 8 1.088733 1 109.133117 2 -59.301762 0 +C 8 1.541577 1 114.104743 2 178.452625 0 +H 11 1.084976 8 111.248090 1 65.148846 0 +H 11 1.085974 8 110.179360 1 -175.094688 0 +H 11 1.086085 8 110.833808 1 -55.393495 0 +$end + +PES scan, value: -60.0000 energy: -155.4651809285 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423589060 1.82e-01 + 2 -155.4404935646 1.09e-02 + 3 -155.4636768033 2.83e-03 + 4 -155.4651598771 3.45e-04 + 5 -155.4651808702 1.80e-05 + 6 -155.4651809406 2.31e-06 + 7 -155.4651809415 3.86e-07 + 8 -155.4651809415 5.76e-08 + 9 -155.4651809416 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4651809416 + Total energy in the final basis set = -155.4651809416 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180942 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053364 0.067485 0.078176 + 0.078180 0.082848 0.082848 0.083679 0.083679 0.105216 + 0.105219 0.122226 0.133245 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219899 0.219900 0.278854 + 0.283797 0.283797 0.349595 0.349595 0.349766 0.349766 + 0.352690 0.352690 0.352821 0.352821 0.353998 0.353998 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03521668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03118896 + Step Taken. Stepsize is 0.253354 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253354 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.863583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.75701438 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541519 + C ( 3) 2.589612 1.547349 + C ( 4) 3.002774 2.589612 1.541519 + H ( 5) 1.085983 2.170429 3.520230 4.034329 + H ( 6) 1.084974 2.183011 2.875029 2.711966 1.756451 + H ( 7) 1.086087 2.178654 2.836159 3.246713 1.759234 1.759643 + H ( 8) 2.081576 1.088731 2.165014 2.902974 2.429818 2.390963 + H ( 9) 2.229338 1.088585 2.150006 3.501222 2.533610 3.114215 + H ( 10) 3.501222 2.150006 1.088585 2.229338 4.305430 3.819180 + H ( 11) 2.902974 2.165014 1.088731 2.081576 3.855419 3.335184 + H ( 12) 3.246713 2.836159 2.178654 1.086087 4.138417 2.735077 + H ( 13) 4.034329 3.520230 2.170429 1.085983 5.086040 3.762952 + H ( 14) 2.711966 2.875029 2.183011 1.084974 3.762952 2.266410 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007232 + H ( 9) 2.630106 1.752287 + H ( 10) 3.836989 2.464863 2.429843 + H ( 11) 2.730272 3.056968 2.464863 1.752287 + H ( 12) 3.778306 2.730272 3.836989 2.630106 3.007232 + H ( 13) 4.138417 3.855419 4.305430 2.533610 2.429818 1.759234 + H ( 14) 2.735077 3.335184 3.819180 3.114215 2.390963 1.759643 + H ( 13) + H ( 14) 1.756451 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000156 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3472469044 1.82e-01 + 2 -155.4347513669 1.09e-02 + 3 -155.4579534102 2.83e-03 + 4 -155.4594384224 3.40e-04 + 5 -155.4594587851 1.87e-05 + 6 -155.4594588629 2.34e-06 + 7 -155.4594588640 5.09e-07 + 8 -155.4594588641 8.83e-08 + 9 -155.4594588641 9.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4594588641 + Total energy in the final basis set = -155.4594588641 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0311 -11.0310 -1.0284 -0.9364 -0.8436 -0.7439 + -0.5962 -0.5886 -0.5476 -0.5074 -0.5018 -0.4695 -0.4329 -0.4195 + -0.4155 + -- Virtual -- + 0.6073 0.6274 0.6355 0.6616 0.6892 0.7294 0.7368 0.7539 + 0.7857 0.7906 0.7992 0.8209 0.8246 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178742 + 2 C -0.095835 + 3 C -0.095835 + 4 C -0.178742 + 5 H 0.057336 + 6 H 0.060237 + 7 H 0.053657 + 8 H 0.049031 + 9 H 0.054316 + 10 H 0.054316 + 11 H 0.049031 + 12 H 0.053657 + 13 H 0.057336 + 14 H 0.060237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0148 + Tot 0.0148 + Quadrupole Moments (Debye-Ang) + XX -27.1426 XY 0.0674 YY -26.6454 + XZ -0.0000 YZ -0.0000 ZZ -26.7555 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7278 XYZ -0.0731 + YYZ -1.9722 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9072 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.0863 XXXY -18.6439 XXYY -57.1397 + XYYY -23.1035 YYYY -62.5618 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.7733 XYZZ -8.0062 YYZZ -32.5768 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.8597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0095219 0.0109813 -0.0109813 0.0095219 -0.0001673 0.0004247 + 2 0.0139839 -0.0185940 0.0185942 -0.0139841 0.0001138 -0.0007019 + 3 -0.0066859 0.0105005 0.0105002 -0.0066856 -0.0000734 -0.0023614 + 7 8 9 10 11 12 + 1 -0.0013222 0.0054318 -0.0075505 0.0075505 -0.0054318 0.0013222 + 2 0.0000623 -0.0002239 0.0025250 -0.0025249 0.0002237 -0.0000623 + 3 0.0020843 -0.0100199 0.0065558 0.0065559 -0.0100199 0.0020844 + 13 14 + 1 0.0001673 -0.0004247 + 2 -0.0001138 0.0007019 + 3 -0.0000734 -0.0023614 + Max gradient component = 1.859E-02 + RMS gradient = 7.420E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459458864 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.484 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927495 0.045023 0.060226 0.067485 0.078180 0.078481 + 0.082848 0.082917 0.083679 0.084053 0.105217 0.105219 + 0.133245 0.146273 0.160000 0.173859 0.219900 0.233609 + 0.279970 0.283797 0.284477 0.349595 0.349685 0.349766 + 0.350402 0.352690 0.352781 0.352821 0.352827 0.353998 + 0.354627 1.089415 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066615 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00417198 + Step Taken. Stepsize is 0.167890 + + Maximum Tolerance Cnvgd? + Gradient 0.029863 0.000300 NO + Displacement 0.130004 0.001200 NO + Energy change 0.005722 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226247 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30481957 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543012 + C ( 3) 2.608847 1.550874 + C ( 4) 3.047618 2.608847 1.543012 + H ( 5) 1.086085 2.170819 3.534520 4.077951 + H ( 6) 1.083638 2.172646 2.885403 2.758923 1.756023 + H ( 7) 1.086720 2.193312 2.875349 3.296479 1.757485 1.759625 + H ( 8) 2.106530 1.090096 2.149860 2.921760 2.454968 2.403922 + H ( 9) 2.203216 1.087434 2.166532 3.522729 2.499208 3.086491 + H ( 10) 3.522729 2.166532 1.087434 2.203216 4.323115 3.821358 + H ( 11) 2.921760 2.149860 1.090096 2.106530 3.864820 3.362107 + H ( 12) 3.296479 2.875349 2.193312 1.086720 4.191116 2.776827 + H ( 13) 4.077951 3.534520 2.170819 1.086085 5.127640 3.814698 + H ( 14) 2.758923 2.885403 2.172646 1.083638 3.814698 2.331762 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035581 + H ( 9) 2.618327 1.749889 + H ( 10) 3.883231 2.440447 2.484439 + H ( 11) 2.777663 3.032053 2.440447 1.749889 + H ( 12) 3.823067 2.777663 3.883231 2.618327 3.035581 + H ( 13) 4.191116 3.864820 4.323115 2.499208 2.454968 1.757485 + H ( 14) 2.776827 3.362107 3.821358 3.086491 2.403922 1.759625 + H ( 13) + H ( 14) 1.756023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000154 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363857417 1.82e-01 + 2 -155.4370291091 1.09e-02 + 3 -155.4603200886 2.83e-03 + 4 -155.4618115764 3.44e-04 + 5 -155.4618325113 1.85e-05 + 6 -155.4618325860 2.33e-06 + 7 -155.4618325870 4.43e-07 + 8 -155.4618325871 7.19e-08 + 9 -155.4618325871 8.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4618325871 + Total energy in the final basis set = -155.4618325871 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0316 -11.0316 -1.0266 -0.9373 -0.8435 -0.7438 + -0.5970 -0.5880 -0.5456 -0.5036 -0.5025 -0.4736 -0.4298 -0.4226 + -0.4165 + -- Virtual -- + 0.6042 0.6280 0.6350 0.6731 0.6841 0.7212 0.7366 0.7565 + 0.7847 0.7885 0.8024 0.8182 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179182 + 2 C -0.095319 + 3 C -0.095319 + 4 C -0.179182 + 5 H 0.057908 + 6 H 0.059638 + 7 H 0.054558 + 8 H 0.048468 + 9 H 0.053929 + 10 H 0.053929 + 11 H 0.048468 + 12 H 0.054558 + 13 H 0.057908 + 14 H 0.059638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0144 + Tot 0.0144 + Quadrupole Moments (Debye-Ang) + XX -26.9958 XY -0.0057 YY -26.6506 + XZ 0.0000 YZ -0.0000 ZZ -26.8464 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6463 XYZ -0.0205 + YYZ -1.8955 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.4367 XXXY -18.8949 XXYY -58.2511 + XYYY -23.3422 YYYY -62.2047 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.7365 XYZZ -8.1761 YYZZ -32.1427 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.6705 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040625 0.0117974 -0.0117974 0.0040625 0.0002057 -0.0000960 + 2 0.0093303 -0.0202468 0.0202470 -0.0093304 -0.0001778 -0.0004434 + 3 -0.0047720 0.0078495 0.0078492 -0.0047718 -0.0004018 0.0005107 + 7 8 9 10 11 12 + 1 0.0003781 0.0002531 -0.0031668 0.0031668 -0.0002531 -0.0003781 + 2 -0.0000872 0.0003080 0.0032992 -0.0032992 -0.0003082 0.0000872 + 3 -0.0000573 -0.0060854 0.0029562 0.0029562 -0.0060854 -0.0000573 + 13 14 + 1 -0.0002057 0.0000960 + 2 0.0001778 0.0004434 + 3 -0.0004018 0.0005107 + Max gradient component = 2.025E-02 + RMS gradient = 6.190E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461832587 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.002 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913627 0.034773 0.045055 0.067485 0.078180 0.078305 + 0.082848 0.082861 0.083679 0.084212 0.105147 0.105219 + 0.133245 0.134083 0.159811 0.160000 0.179595 0.219900 + 0.253120 0.281371 0.283797 0.305573 0.349595 0.349648 + 0.349766 0.350730 0.352690 0.352807 0.352821 0.352901 + 0.353998 0.363203 1.115734 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000034 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00236547 + Step Taken. Stepsize is 0.248179 + + Maximum Tolerance Cnvgd? + Gradient 0.007337 0.000300 NO + Displacement 0.170219 0.001200 NO + Energy change -0.002374 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41489074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540057 + C ( 3) 2.603859 1.547996 + C ( 4) 3.041661 2.603859 1.540057 + H ( 5) 1.085946 2.162687 3.525500 4.075470 + H ( 6) 1.084786 2.173999 2.895913 2.772508 1.756354 + H ( 7) 1.086384 2.189816 2.860769 3.273186 1.759778 1.760715 + H ( 8) 2.134404 1.090528 2.150031 2.944591 2.476927 2.443705 + H ( 9) 2.172187 1.087526 2.168373 3.517823 2.455889 3.067579 + H ( 10) 3.517823 2.168373 1.087526 2.172187 4.315881 3.814971 + H ( 11) 2.944591 2.150031 1.090528 2.134404 3.871430 3.412597 + H ( 12) 3.273186 2.860769 2.189816 1.086384 4.175873 2.762485 + H ( 13) 4.075470 3.525500 2.162687 1.085946 5.125893 3.833593 + H ( 14) 2.772508 2.895913 2.173999 1.084786 3.833593 2.373574 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055786 + H ( 9) 2.580706 1.745987 + H ( 10) 3.879932 2.410569 2.528451 + H ( 11) 2.798790 3.026923 2.410569 1.745987 + H ( 12) 3.784866 2.798790 3.879932 2.580706 3.055786 + H ( 13) 4.175873 3.871430 4.315881 2.455889 2.476927 1.759778 + H ( 14) 2.762485 3.412597 3.814971 3.067579 2.443705 1.760715 + H ( 13) + H ( 14) 1.756354 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452634089 1.82e-01 + 2 -155.4386054946 1.09e-02 + 3 -155.4618594005 2.83e-03 + 4 -155.4633447137 3.50e-04 + 5 -155.4633663423 1.82e-05 + 6 -155.4633664142 2.25e-06 + 7 -155.4633664152 3.99e-07 + 8 -155.4633664152 6.02e-08 + 9 -155.4633664152 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4633664152 + Total energy in the final basis set = -155.4633664152 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0315 -11.0315 -1.0273 -0.9380 -0.8432 -0.7433 + -0.5990 -0.5877 -0.5448 -0.5037 -0.5007 -0.4761 -0.4267 -0.4253 + -0.4176 + -- Virtual -- + 0.6074 0.6240 0.6375 0.6800 0.6819 0.7223 0.7356 0.7548 + 0.7851 0.7886 0.8065 0.8098 0.8296 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179152 + 2 C -0.095116 + 3 C -0.095116 + 4 C -0.179152 + 5 H 0.057812 + 6 H 0.058794 + 7 H 0.055541 + 8 H 0.049039 + 9 H 0.053080 + 10 H 0.053080 + 11 H 0.049039 + 12 H 0.055541 + 13 H 0.057812 + 14 H 0.058794 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0239 + Tot 0.0239 + Quadrupole Moments (Debye-Ang) + XX -26.9545 XY -0.0617 YY -26.6089 + XZ 0.0000 YZ -0.0000 ZZ -26.9284 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4656 XYZ 0.0056 + YYZ -1.7048 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9092 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.3829 XXXY -19.5109 XXYY -58.2384 + XYYY -23.8128 YYYY -62.5247 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.6110 XYZZ -8.4001 YYZZ -31.8587 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.0554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0021107 0.0070282 -0.0070282 0.0021107 -0.0002866 -0.0006257 + 2 0.0031273 -0.0150521 0.0150521 -0.0031273 0.0003442 0.0002387 + 3 -0.0009439 0.0016768 0.0016765 -0.0009439 0.0004066 0.0002553 + 7 8 9 10 11 12 + 1 0.0003848 -0.0013575 -0.0000157 0.0000157 0.0013575 -0.0003848 + 2 0.0000120 0.0007392 0.0026825 -0.0026825 -0.0007392 -0.0000120 + 3 -0.0005889 -0.0012758 0.0004701 0.0004701 -0.0012758 -0.0005889 + 13 14 + 1 0.0002866 0.0006257 + 2 -0.0003442 -0.0002387 + 3 0.0004066 0.0002553 + Max gradient component = 1.505E-02 + RMS gradient = 3.822E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463366415 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.001 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880664 0.021076 0.045000 0.045059 0.067485 0.078180 + 0.078653 0.082848 0.082984 0.083679 0.084419 0.105219 + 0.105256 0.133245 0.143049 0.159990 0.160000 0.163132 + 0.190739 0.260829 0.281976 0.283797 0.306636 0.349595 + 0.349766 0.349805 0.352066 0.352690 0.352821 0.352837 + 0.353470 0.353998 0.362798 1.173256 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001083 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00076151 + Step Taken. Stepsize is 0.172132 + + Maximum Tolerance Cnvgd? + Gradient 0.005277 0.000300 NO + Displacement 0.096594 0.001200 NO + Energy change -0.001534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161516 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22208830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542718 + C ( 3) 2.609243 1.550872 + C ( 4) 3.049198 2.609243 1.542718 + H ( 5) 1.086064 2.169395 3.532824 4.089717 + H ( 6) 1.084285 2.181724 2.917461 2.801202 1.754273 + H ( 7) 1.086098 2.185298 2.847917 3.256600 1.758642 1.759887 + H ( 8) 2.148294 1.089233 2.162101 2.975907 2.496757 2.470234 + H ( 9) 2.161268 1.088196 2.161484 3.513888 2.448768 3.064349 + H ( 10) 3.513888 2.161484 1.088196 2.161268 4.315270 3.817315 + H ( 11) 2.975907 2.162101 1.089233 2.148294 3.893705 3.463054 + H ( 12) 3.256600 2.847917 2.185298 1.086098 4.172573 2.760795 + H ( 13) 4.089717 3.532824 2.169395 1.086064 5.143686 3.866550 + H ( 14) 2.801202 2.917461 2.181724 1.084285 3.866550 2.429102 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061188 + H ( 9) 2.556709 1.746655 + H ( 10) 3.869651 2.391332 2.536382 + H ( 11) 2.819291 3.035538 2.391332 1.746655 + H ( 12) 3.748718 2.819291 3.869651 2.556709 3.061188 + H ( 13) 4.172573 3.893705 4.315270 2.448768 2.496757 1.758642 + H ( 14) 2.760795 3.463054 3.817315 3.064349 2.470234 1.759887 + H ( 13) + H ( 14) 1.754273 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000152 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353625930 1.82e-01 + 2 -155.4390238694 1.09e-02 + 3 -155.4622679566 2.83e-03 + 4 -155.4637569395 3.50e-04 + 5 -155.4637786076 1.84e-05 + 6 -155.4637786805 2.39e-06 + 7 -155.4637786816 4.06e-07 + 8 -155.4637786816 6.06e-08 + 9 -155.4637786816 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637786816 + Total energy in the final basis set = -155.4637786816 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0313 -11.0313 -1.0261 -0.9376 -0.8433 -0.7435 + -0.5999 -0.5854 -0.5445 -0.5038 -0.4997 -0.4772 -0.4257 -0.4249 + -0.4189 + -- Virtual -- + 0.6105 0.6211 0.6333 0.6814 0.6835 0.7226 0.7358 0.7515 + 0.7837 0.7881 0.8031 0.8074 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179349 + 2 C -0.095011 + 3 C -0.095011 + 4 C -0.179349 + 5 H 0.057607 + 6 H 0.058392 + 7 H 0.055742 + 8 H 0.050041 + 9 H 0.052577 + 10 H 0.052577 + 11 H 0.050041 + 12 H 0.055742 + 13 H 0.057607 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9440 XY -0.0743 YY -26.5784 + XZ 0.0000 YZ -0.0000 ZZ -26.9456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4679 XYZ -0.0211 + YYZ -1.5831 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.7867 XXXY -20.5446 XXYY -58.5730 + XYYY -24.7475 YYYY -63.1797 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.8382 XYZZ -8.7386 YYZZ -31.8196 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.6442 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007019 0.0028665 -0.0028665 0.0007019 0.0000119 0.0004369 + 2 0.0022947 -0.0065034 0.0065034 -0.0022948 0.0001568 0.0000219 + 3 -0.0015151 0.0015932 0.0015930 -0.0015151 -0.0003829 0.0004300 + 7 8 9 10 11 12 + 1 0.0001950 -0.0001958 0.0004688 -0.0004688 0.0001958 -0.0001950 + 2 0.0001236 0.0001119 0.0008444 -0.0008444 -0.0001119 -0.0001236 + 3 -0.0001612 0.0001886 -0.0001524 -0.0001524 0.0001886 -0.0001612 + 13 14 + 1 -0.0000119 -0.0004369 + 2 -0.0001568 -0.0000218 + 3 -0.0003829 0.0004300 + Max gradient component = 6.503E-03 + RMS gradient = 1.729E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463778682 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860613 0.018803 0.045060 0.067485 0.078180 0.078720 + 0.082848 0.082941 0.083679 0.084117 0.105219 0.105609 + 0.133245 0.141708 0.160000 0.160000 0.160071 0.164468 + 0.193418 0.219900 0.253038 0.281494 0.283797 0.320888 + 0.349595 0.349766 0.349803 0.351412 0.352690 0.352821 + 0.352835 0.353998 0.354061 0.365691 1.202896 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000517 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008101 + Step Taken. Stepsize is 0.038169 + + Maximum Tolerance Cnvgd? + Gradient 0.003713 0.000300 NO + Displacement 0.016283 0.001200 NO + Energy change -0.000412 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062329 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42400917 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541107 + C ( 3) 2.601620 1.548859 + C ( 4) 3.032233 2.601620 1.541107 + H ( 5) 1.086031 2.167033 3.525733 4.074283 + H ( 6) 1.084917 2.180753 2.911110 2.783255 1.756856 + H ( 7) 1.086239 2.182355 2.834869 3.234432 1.759026 1.760512 + H ( 8) 2.149922 1.088932 2.162946 2.973041 2.498888 2.472959 + H ( 9) 2.159950 1.088385 2.156131 3.504720 2.447249 3.064116 + H ( 10) 3.504720 2.156131 1.088385 2.159950 4.306983 3.806808 + H ( 11) 2.973041 2.162946 1.088932 2.149922 3.888891 3.462291 + H ( 12) 3.234432 2.834869 2.182355 1.086239 4.152193 2.735741 + H ( 13) 4.074283 3.525733 2.167033 1.086031 5.129329 3.848814 + H ( 14) 2.783255 2.911110 2.180753 1.084917 3.848814 2.411569 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061099 + H ( 9) 2.551729 1.748509 + H ( 10) 3.857726 2.384255 2.532648 + H ( 11) 2.810779 3.036554 2.384255 1.748509 + H ( 12) 3.724275 2.810779 3.857726 2.551729 3.061099 + H ( 13) 4.152193 3.888891 4.306983 2.447249 2.498888 1.759026 + H ( 14) 2.735741 3.462291 3.806808 3.064116 2.472959 1.760512 + H ( 13) + H ( 14) 1.756856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419996550 1.82e-01 + 2 -155.4391112738 1.09e-02 + 3 -155.4623027085 2.83e-03 + 4 -155.4637866383 3.48e-04 + 5 -155.4638080366 1.82e-05 + 6 -155.4638081082 2.26e-06 + 7 -155.4638081091 4.00e-07 + 8 -155.4638081092 6.07e-08 + 9 -155.4638081092 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4638081092 + Total energy in the final basis set = -155.4638081092 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0312 -11.0311 -1.0271 -0.9374 -0.8434 -0.7430 + -0.6006 -0.5859 -0.5445 -0.5034 -0.5002 -0.4773 -0.4258 -0.4247 + -0.4187 + -- Virtual -- + 0.6126 0.6224 0.6326 0.6815 0.6831 0.7244 0.7348 0.7512 + 0.7831 0.7890 0.8034 0.8069 0.8371 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179155 + 2 C -0.095074 + 3 C -0.095074 + 4 C -0.179155 + 5 H 0.057490 + 6 H 0.058346 + 7 H 0.055695 + 8 H 0.050296 + 9 H 0.052402 + 10 H 0.052402 + 11 H 0.050296 + 12 H 0.055695 + 13 H 0.057490 + 14 H 0.058346 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9713 XY -0.0878 YY -26.5681 + XZ 0.0000 YZ -0.0000 ZZ -26.9561 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4509 XYZ -0.0259 + YYZ -1.5583 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.1487 XXXY -20.5506 XXYY -58.1938 + XYYY -24.7068 YYYY -63.2953 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.4865 XYZZ -8.7534 YYZZ -31.8501 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.9022 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014132 0.0017781 -0.0017781 0.0014132 -0.0000321 -0.0002430 + 2 0.0019389 -0.0044035 0.0044035 -0.0019389 0.0000604 0.0000955 + 3 -0.0008364 0.0005364 0.0005363 -0.0008363 0.0001626 -0.0000361 + 7 8 9 10 11 12 + 1 0.0000821 -0.0000786 0.0000654 -0.0000654 0.0000786 -0.0000821 + 2 -0.0000786 0.0000429 -0.0000336 0.0000336 -0.0000429 0.0000786 + 3 -0.0000689 0.0002810 -0.0000387 -0.0000387 0.0002810 -0.0000689 + 13 14 + 1 0.0000321 0.0002430 + 2 -0.0000604 -0.0000955 + 3 0.0001626 -0.0000361 + Max gradient component = 4.404E-03 + RMS gradient = 1.185E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463808109 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020432 0.045073 0.075939 0.082433 0.083634 0.105834 + 0.139854 0.160042 0.164823 0.194940 0.246738 0.282883 + 0.343921 0.349735 0.351066 0.352851 0.354098 0.428820 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.008375 + + Maximum Tolerance Cnvgd? + Gradient 0.000946 0.000300 NO + Displacement 0.004521 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014896 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36623221 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541513 + C ( 3) 2.603893 1.550111 + C ( 4) 3.036392 2.603893 1.541513 + H ( 5) 1.086005 2.168006 3.528195 4.078523 + H ( 6) 1.084766 2.181752 2.913970 2.788619 1.756377 + H ( 7) 1.086131 2.181962 2.836396 3.237949 1.758813 1.760089 + H ( 8) 2.148880 1.088849 2.163979 2.974581 2.498651 2.472491 + H ( 9) 2.160745 1.088351 2.156944 3.506506 2.448666 3.065106 + H ( 10) 3.506506 2.156944 1.088351 2.160745 4.308905 3.809909 + H ( 11) 2.974581 2.163979 1.088849 2.148880 3.890824 3.463720 + H ( 12) 3.237949 2.836396 2.181962 1.086131 4.156096 2.741141 + H ( 13) 4.078523 3.528195 2.168006 1.086005 5.133579 3.854202 + H ( 14) 2.788619 2.913970 2.181752 1.084766 3.854202 2.417347 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059791 + H ( 9) 2.551988 1.748715 + H ( 10) 3.858661 2.385976 2.532129 + H ( 11) 2.811596 3.037687 2.385976 1.748715 + H ( 12) 3.727089 2.811596 3.858661 2.551988 3.059791 + H ( 13) 4.156096 3.890824 4.308905 2.448666 2.498651 1.758813 + H ( 14) 2.741141 3.463720 3.809909 3.065106 2.472491 1.760089 + H ( 13) + H ( 14) 1.756377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397269661 1.82e-01 + 2 -155.4391076808 1.09e-02 + 3 -155.4623055513 2.83e-03 + 4 -155.4637907380 3.48e-04 + 5 -155.4638120888 1.82e-05 + 6 -155.4638121608 2.28e-06 + 7 -155.4638121617 4.04e-07 + 8 -155.4638121618 6.13e-08 + 9 -155.4638121618 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638121618 + Total energy in the final basis set = -155.4638121618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5446 -0.5036 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6224 0.6322 0.6812 0.6835 0.7243 0.7352 0.7511 + 0.7831 0.7888 0.8031 0.8067 0.8368 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179245 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179245 + 5 H 0.057524 + 6 H 0.058370 + 7 H 0.055670 + 8 H 0.050271 + 9 H 0.052457 + 10 H 0.052457 + 11 H 0.050271 + 12 H 0.055670 + 13 H 0.057524 + 14 H 0.058370 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9671 XY -0.0826 YY -26.5704 + XZ 0.0000 YZ -0.0000 ZZ -26.9520 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4567 XYZ -0.0306 + YYZ -1.5640 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9143 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.7444 XXXY -20.6084 XXYY -58.2997 + XYYY -24.7800 YYYY -63.3208 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5747 XYZZ -8.7703 YYZZ -31.8592 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8481 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012715 0.0024100 -0.0024100 0.0012715 -0.0000202 -0.0000108 + 2 0.0023839 -0.0043799 0.0043799 -0.0023839 0.0000286 0.0000005 + 3 -0.0010883 0.0010437 0.0010436 -0.0010882 0.0000038 -0.0000219 + 7 8 9 10 11 12 + 1 -0.0000025 0.0000539 0.0000100 -0.0000100 -0.0000539 0.0000025 + 2 0.0000173 -0.0000029 -0.0000057 0.0000057 0.0000029 -0.0000173 + 3 0.0000337 0.0000382 -0.0000092 -0.0000092 0.0000382 0.0000337 + 13 14 + 1 0.0000202 0.0000108 + 2 -0.0000286 -0.0000005 + 3 0.0000039 -0.0000219 + Max gradient component = 4.380E-03 + RMS gradient = 1.283E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812162 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019560 0.044041 0.074649 0.082419 0.083682 0.106133 + 0.139868 0.160000 0.160001 0.163974 0.202231 0.246273 + 0.287159 0.346443 0.350114 0.350967 0.352872 0.356135 + 0.443177 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000026 + Step Taken. Stepsize is 0.002143 + + Maximum Tolerance Cnvgd? + Gradient 0.000127 0.000300 YES + Displacement 0.001577 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002458 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36769312 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395583913 1.82e-01 + 2 -155.4391071430 1.09e-02 + 3 -155.4623056179 2.83e-03 + 4 -155.4637908712 3.48e-04 + 5 -155.4638122256 1.82e-05 + 6 -155.4638122976 2.28e-06 + 7 -155.4638122985 4.04e-07 + 8 -155.4638122986 6.14e-08 + 9 -155.4638122986 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4638122986 + Total energy in the final basis set = -155.4638122986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812299 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017698 0.029727 0.073838 0.082438 0.083645 0.110172 + 0.139866 0.160709 0.172725 0.198966 0.246408 0.339752 + 0.348298 0.350454 0.352326 0.352880 0.428980 0.438591 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000011 + Step Taken. Stepsize is 0.001878 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001441 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Final energy is -155.463812298585 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088348 +H 1 1.088857 2 106.882068 +C 1 1.541645 2 109.298534 3 117.028861 0 +H 4 1.084724 1 111.152916 2 -172.513633 0 +H 4 1.086013 1 109.999603 2 -52.927713 0 +H 4 1.086163 1 111.101344 2 66.764520 0 +C 1 1.549969 2 108.401561 3 -117.245540 0 +H 8 1.088348 1 108.401561 2 70.060550 0 +H 8 1.088857 1 108.905160 2 -45.880125 0 +C 8 1.541645 1 114.745457 2 -167.469727 0 +H 11 1.084724 8 111.152916 1 65.502430 0 +H 11 1.086013 8 109.999603 1 -174.911650 0 +H 11 1.086163 8 111.101344 1 -55.219417 0 +$end + +PES scan, value: -45.0000 energy: -155.4638122986 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395584066 1.82e-01 + 2 -155.4391071583 1.09e-02 + 3 -155.4623056332 2.83e-03 + 4 -155.4637908865 3.48e-04 + 5 -155.4638122408 1.82e-05 + 6 -155.4638123129 2.28e-06 + 7 -155.4638123138 4.04e-07 + 8 -155.4638123138 6.14e-08 + 9 -155.4638123139 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4638123139 + Total energy in the final basis set = -155.4638123139 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812314 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053185 0.067043 0.078050 + 0.078052 0.082743 0.082743 0.083786 0.083786 0.106021 + 0.106021 0.122891 0.133812 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219977 0.219979 0.276538 + 0.283737 0.283737 0.349450 0.349450 0.350043 0.350043 + 0.352598 0.352598 0.352775 0.352775 0.354295 0.354295 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03660100 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02990002 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253305 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.838519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.91665308 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.600902 1.550014 + C ( 4) 2.925560 2.600902 1.541560 + H ( 5) 1.086014 2.168143 3.527427 3.986227 + H ( 6) 1.084743 2.181679 2.889051 2.684147 1.756393 + H ( 7) 1.086160 2.182123 2.852653 3.055526 1.758769 1.760060 + H ( 8) 2.072254 1.088856 2.164191 3.030424 2.420759 2.373601 + H ( 9) 2.232696 1.088345 2.152574 3.487028 2.529558 3.114378 + H ( 10) 3.487028 2.152574 1.088345 2.232696 4.292989 3.742508 + H ( 11) 3.030424 2.164191 1.088856 2.072254 3.944587 3.507308 + H ( 12) 3.055526 2.852653 2.182123 1.086160 4.007273 2.494258 + H ( 13) 3.986227 3.527427 2.168143 1.086014 5.054177 3.754254 + H ( 14) 2.684147 2.889051 2.181679 1.084743 3.754254 2.420595 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002197 + H ( 9) 2.644113 1.750912 + H ( 10) 3.878126 2.382031 2.521635 + H ( 11) 2.904603 3.038547 2.382031 1.750912 + H ( 12) 3.468420 2.904603 3.878126 2.644113 3.002197 + H ( 13) 4.007273 3.944587 4.292989 2.529558 2.420759 1.758769 + H ( 14) 2.494258 3.507308 3.742508 3.114378 2.373601 1.760060 + H ( 13) + H ( 14) 1.756393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452771106 1.82e-01 + 2 -155.4321141389 1.09e-02 + 3 -155.4553151610 2.83e-03 + 4 -155.4568025403 3.43e-04 + 5 -155.4568233216 1.87e-05 + 6 -155.4568233997 2.28e-06 + 7 -155.4568234007 5.11e-07 + 8 -155.4568234008 8.91e-08 + 9 -155.4568234008 9.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4568234008 + Total energy in the final basis set = -155.4568234008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0312 -1.0278 -0.9361 -0.8455 -0.7411 + -0.6014 -0.5861 -0.5450 -0.5069 -0.4996 -0.4756 -0.4307 -0.4187 + -0.4135 + -- Virtual -- + 0.6057 0.6253 0.6305 0.6626 0.6951 0.7243 0.7297 0.7523 + 0.7816 0.7946 0.8041 0.8161 0.8388 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.096709 + 3 C -0.096709 + 4 C -0.177892 + 5 H 0.057220 + 6 H 0.060598 + 7 H 0.053422 + 8 H 0.048638 + 9 H 0.054723 + 10 H 0.054723 + 11 H 0.048638 + 12 H 0.053422 + 13 H 0.057220 + 14 H 0.060598 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0202 + Tot 0.0202 + Quadrupole Moments (Debye-Ang) + XX -27.0916 XY 0.0359 YY -26.5828 + XZ -0.0000 YZ -0.0000 ZZ -26.8432 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7077 XYZ -0.0844 + YYZ -2.0179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.2477 XXXY -22.2776 XXYY -55.9367 + XYYY -26.0871 YYYY -62.7080 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.1348 XYZZ -9.7019 YYZZ -32.7159 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.9809 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0100866 0.0112842 -0.0112842 0.0100866 -0.0001811 0.0006704 + 2 0.0168202 -0.0233985 0.0233987 -0.0168203 0.0000444 -0.0002260 + 3 -0.0049126 0.0084780 0.0084776 -0.0049123 -0.0000035 -0.0022293 + 7 8 9 10 11 12 + 1 -0.0015564 0.0048030 -0.0072056 0.0072056 -0.0048030 0.0015564 + 2 -0.0003626 0.0007019 0.0020370 -0.0020369 -0.0007022 0.0003627 + 3 0.0020216 -0.0105138 0.0071597 0.0071598 -0.0105138 0.0020216 + 13 14 + 1 0.0001811 -0.0006704 + 2 -0.0000444 0.0002259 + 3 -0.0000035 -0.0022293 + Max gradient component = 2.340E-02 + RMS gradient = 8.191E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456823401 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.487 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929291 0.045000 0.059485 0.078052 0.078527 0.082743 + 0.082773 0.083786 0.084121 0.106021 0.106022 0.133812 + 0.147406 0.160000 0.175765 0.219979 0.236650 0.278836 + 0.283737 0.285138 0.349450 0.349666 0.350043 0.350579 + 0.352598 0.352650 0.352775 0.352784 0.354295 0.354744 + 1.088281 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00424040 + Step Taken. Stepsize is 0.164509 + + Maximum Tolerance Cnvgd? + Gradient 0.029546 0.000300 NO + Displacement 0.121449 0.001200 NO + Energy change 0.006989 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242397 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37811675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543407 + C ( 3) 2.622208 1.554691 + C ( 4) 2.978916 2.622208 1.543407 + H ( 5) 1.086155 2.169016 3.543661 4.037819 + H ( 6) 1.083687 2.171732 2.899976 2.739455 1.756641 + H ( 7) 1.086562 2.196984 2.895399 3.118492 1.756466 1.759908 + H ( 8) 2.097238 1.090076 2.149276 3.050608 2.445256 2.387615 + H ( 9) 2.206853 1.087222 2.170804 3.508614 2.495702 3.087122 + H ( 10) 3.508614 2.170804 1.087222 2.206853 4.310857 3.744090 + H ( 11) 3.050608 2.149276 1.090076 2.097238 3.954859 3.530713 + H ( 12) 3.118492 2.895399 2.196984 1.086562 4.073229 2.556065 + H ( 13) 4.037819 3.543661 2.169016 1.086155 5.103206 3.813607 + H ( 14) 2.739455 2.899976 2.171732 1.083687 3.813607 2.489797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030482 + H ( 9) 2.632075 1.747820 + H ( 10) 3.922523 2.362311 2.576251 + H ( 11) 2.958622 3.007311 2.362311 1.747820 + H ( 12) 3.525179 2.958622 3.922523 2.632075 3.030482 + H ( 13) 4.073229 3.954859 4.310857 2.495702 2.445256 1.756466 + H ( 14) 2.556065 3.530713 3.744090 3.087122 2.387615 1.759908 + H ( 13) + H ( 14) 1.756641 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000169 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3316765474 1.82e-01 + 2 -155.4343784555 1.09e-02 + 3 -155.4576739326 2.84e-03 + 4 -155.4591694653 3.47e-04 + 5 -155.4591908317 1.86e-05 + 6 -155.4591909075 2.30e-06 + 7 -155.4591909084 4.56e-07 + 8 -155.4591909085 7.42e-08 + 9 -155.4591909085 8.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4591909085 + Total energy in the final basis set = -155.4591909085 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0317 -1.0256 -0.9371 -0.8451 -0.7413 + -0.6014 -0.5852 -0.5434 -0.5025 -0.5017 -0.4779 -0.4289 -0.4222 + -0.4136 + -- Virtual -- + 0.6033 0.6229 0.6295 0.6737 0.6886 0.7191 0.7311 0.7545 + 0.7813 0.7918 0.8040 0.8134 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178367 + 2 C -0.096194 + 3 C -0.096194 + 4 C -0.178367 + 5 H 0.057824 + 6 H 0.059886 + 7 H 0.054387 + 8 H 0.048257 + 9 H 0.054207 + 10 H 0.054207 + 11 H 0.048257 + 12 H 0.054387 + 13 H 0.057824 + 14 H 0.059886 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0186 + Tot 0.0186 + Quadrupole Moments (Debye-Ang) + XX -26.9517 XY -0.0341 YY -26.6002 + XZ 0.0000 YZ -0.0000 ZZ -26.9099 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6417 XYZ -0.0250 + YYZ -1.9179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.5628 XXXY -22.6495 XXYY -57.2409 + XYYY -26.4411 YYYY -62.4774 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2341 XYZZ -9.8981 YYZZ -32.2764 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.4753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0043796 0.0121316 -0.0121316 0.0043796 0.0002433 0.0000865 + 2 0.0114513 -0.0246515 0.0246516 -0.0114514 -0.0003054 -0.0002518 + 3 -0.0038578 0.0064963 0.0064958 -0.0038576 -0.0003670 0.0004949 + 7 8 9 10 11 12 + 1 0.0001759 -0.0001844 -0.0029008 0.0029008 0.0001844 -0.0001759 + 2 -0.0000578 0.0009943 0.0031643 -0.0031642 -0.0009944 0.0000578 + 3 -0.0001280 -0.0062429 0.0036047 0.0036047 -0.0062428 -0.0001280 + 13 14 + 1 -0.0002433 -0.0000865 + 2 0.0003054 0.0002518 + 3 -0.0003670 0.0004949 + Max gradient component = 2.465E-02 + RMS gradient = 7.018E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459190909 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.002 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.915604 0.035522 0.045000 0.045010 0.067043 0.078052 + 0.078243 0.082743 0.082750 0.083786 0.084248 0.105923 + 0.106021 0.133519 0.133812 0.159818 0.160000 0.177567 + 0.219979 0.254912 0.280515 0.283737 0.313255 0.349450 + 0.349655 0.350043 0.350977 0.352598 0.352712 0.352775 + 0.352840 0.354295 0.362417 1.114978 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000038 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00238186 + Step Taken. Stepsize is 0.245774 + + Maximum Tolerance Cnvgd? + Gradient 0.007209 0.000300 NO + Displacement 0.158876 0.001200 NO + Energy change -0.002368 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.203889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.50326470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540594 + C ( 3) 2.616693 1.552353 + C ( 4) 2.970300 2.616693 1.540594 + H ( 5) 1.086017 2.161460 3.534877 4.030790 + H ( 6) 1.084819 2.172510 2.905991 2.746292 1.757393 + H ( 7) 1.086320 2.194036 2.882555 3.096362 1.758676 1.760687 + H ( 8) 2.125780 1.090452 2.149494 3.071862 2.466522 2.429188 + H ( 9) 2.175451 1.087136 2.175517 3.500577 2.453544 3.067711 + H ( 10) 3.500577 2.175517 1.087136 2.175451 4.304065 3.729962 + H ( 11) 3.071862 2.149494 1.090452 2.125780 3.961889 3.570451 + H ( 12) 3.096362 2.882555 2.194036 1.086320 4.056737 2.542557 + H ( 13) 4.030790 3.534877 2.161460 1.086017 5.096154 3.821467 + H ( 14) 2.746292 2.905991 2.172510 1.084819 3.821467 2.518386 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051814 + H ( 9) 2.593400 1.743056 + H ( 10) 3.914136 2.342404 2.626934 + H ( 11) 2.984407 2.993614 2.342404 1.743056 + H ( 12) 3.490105 2.984407 3.914136 2.593400 3.051814 + H ( 13) 4.056737 3.961889 4.304065 2.453544 2.466522 1.758676 + H ( 14) 2.542557 3.570451 3.729962 3.067711 2.429188 1.760687 + H ( 13) + H ( 14) 1.757393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397540635 1.82e-01 + 2 -155.4359813807 1.09e-02 + 3 -155.4592350224 2.84e-03 + 4 -155.4607243476 3.53e-04 + 5 -155.4607464361 1.83e-05 + 6 -155.4607465092 2.26e-06 + 7 -155.4607465101 4.15e-07 + 8 -155.4607465102 6.30e-08 + 9 -155.4607465102 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4607465102 + Total energy in the final basis set = -155.4607465102 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0317 -11.0316 -1.0263 -0.9375 -0.8448 -0.7411 + -0.6028 -0.5856 -0.5421 -0.5016 -0.5014 -0.4797 -0.4269 -0.4242 + -0.4148 + -- Virtual -- + 0.6050 0.6199 0.6318 0.6780 0.6880 0.7219 0.7299 0.7514 + 0.7827 0.7925 0.8010 0.8149 0.8436 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.096094 + 3 C -0.096094 + 4 C -0.178335 + 5 H 0.057703 + 6 H 0.058982 + 7 H 0.055399 + 8 H 0.048965 + 9 H 0.053379 + 10 H 0.053379 + 11 H 0.048965 + 12 H 0.055399 + 13 H 0.057703 + 14 H 0.058982 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0246 + Tot 0.0246 + Quadrupole Moments (Debye-Ang) + XX -26.9138 XY -0.0882 YY -26.5756 + XZ 0.0000 YZ -0.0000 ZZ -26.9756 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5043 XYZ 0.0230 + YYZ -1.7433 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9759 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.1915 XXXY -23.1528 XXYY -57.1453 + XYYY -26.7754 YYYY -62.8399 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0923 XYZZ -10.0098 YYZZ -31.9956 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.8507 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024794 0.0074714 -0.0074714 0.0024794 -0.0001395 -0.0006792 + 2 0.0045930 -0.0187767 0.0187767 -0.0045930 0.0000792 0.0003989 + 3 -0.0008803 0.0011695 0.0011691 -0.0008802 0.0004892 0.0003899 + 7 8 9 10 11 12 + 1 0.0002144 -0.0017186 0.0001951 -0.0001951 0.0017186 -0.0002144 + 2 0.0000473 0.0009157 0.0030022 -0.0030022 -0.0009157 -0.0000473 + 3 -0.0007919 -0.0012694 0.0008930 0.0008931 -0.0012694 -0.0007919 + 13 14 + 1 0.0001395 0.0006792 + 2 -0.0000792 -0.0003989 + 3 0.0004892 0.0003899 + Max gradient component = 1.878E-02 + RMS gradient = 4.653E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460746510 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.001 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880299 0.020292 0.045000 0.045026 0.067043 0.078052 + 0.078551 0.082770 0.083786 0.084454 0.105966 0.106021 + 0.133812 0.143758 0.159982 0.160000 0.162481 0.197085 + 0.219979 0.261279 0.281035 0.283737 0.314397 0.349450 + 0.349854 0.350043 0.352068 0.352598 0.352775 0.352791 + 0.353710 0.354295 0.362132 1.176781 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001242 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00091155 + Step Taken. Stepsize is 0.191573 + + Maximum Tolerance Cnvgd? + Gradient 0.005661 0.000300 NO + Displacement 0.113934 0.001200 NO + Energy change -0.001556 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175373 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23291513 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543061 + C ( 3) 2.625529 1.556493 + C ( 4) 2.986940 2.625529 1.543061 + H ( 5) 1.086108 2.167288 3.544656 4.051225 + H ( 6) 1.084266 2.181593 2.932043 2.787018 1.754781 + H ( 7) 1.085843 2.188584 2.874363 3.090740 1.757582 1.759691 + H ( 8) 2.140076 1.089191 2.163782 3.108298 2.483253 2.460486 + H ( 9) 2.161555 1.087835 2.169568 3.494786 2.443582 3.063711 + H ( 10) 3.494786 2.169568 1.087835 2.161555 4.302235 3.730513 + H ( 11) 3.108298 2.163782 1.089191 2.140076 3.989732 3.623080 + H ( 12) 3.090740 2.874363 2.188584 1.085843 4.061945 2.558827 + H ( 13) 4.051225 3.544656 2.167288 1.086108 5.118355 3.862515 + H ( 14) 2.787018 2.932043 2.181593 1.084266 3.862515 2.583766 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057189 + H ( 9) 2.563117 1.743508 + H ( 10) 3.901965 2.328342 2.641002 + H ( 11) 3.014623 2.998772 2.328342 1.743508 + H ( 12) 3.464725 3.014623 3.901965 2.563117 3.057189 + H ( 13) 4.061945 3.989732 4.302235 2.443582 2.483253 1.757582 + H ( 14) 2.558827 3.623080 3.730513 3.063711 2.460486 1.759691 + H ( 13) + H ( 14) 1.754781 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3288232911 1.81e-01 + 2 -155.4364750874 1.09e-02 + 3 -155.4597222331 2.84e-03 + 4 -155.4612160185 3.54e-04 + 5 -155.4612381727 1.86e-05 + 6 -155.4612382472 2.47e-06 + 7 -155.4612382483 4.25e-07 + 8 -155.4612382484 6.26e-08 + 9 -155.4612382484 7.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612382484 + Total energy in the final basis set = -155.4612382484 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0314 -11.0314 -1.0248 -0.9375 -0.8446 -0.7415 + -0.6032 -0.5833 -0.5420 -0.5019 -0.5004 -0.4806 -0.4252 -0.4229 + -0.4177 + -- Virtual -- + 0.6084 0.6160 0.6263 0.6789 0.6908 0.7246 0.7305 0.7460 + 0.7818 0.7919 0.7966 0.8150 0.8476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178662 + 2 C -0.095989 + 3 C -0.095989 + 4 C -0.178662 + 5 H 0.057582 + 6 H 0.058468 + 7 H 0.055747 + 8 H 0.050002 + 9 H 0.052853 + 10 H 0.052853 + 11 H 0.050002 + 12 H 0.055747 + 13 H 0.057582 + 14 H 0.058468 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.8942 XY -0.0918 YY -26.5465 + XZ 0.0000 YZ -0.0000 ZZ -26.9912 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5157 XYZ 0.0117 + YYZ -1.6174 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9947 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.7481 XXXY -24.3659 XXYY -57.6221 + XYYY -27.8759 YYYY -63.7578 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5004 XYZZ -10.3346 YYZZ -31.9116 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.1568 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008120 0.0037572 -0.0037572 0.0008120 0.0000686 0.0005332 + 2 0.0036052 -0.0092190 0.0092190 -0.0036053 0.0000439 0.0000673 + 3 -0.0013460 0.0014147 0.0014145 -0.0013459 -0.0003399 0.0004540 + 7 8 9 10 11 12 + 1 0.0000267 -0.0003239 0.0006797 -0.0006797 0.0003239 -0.0000267 + 2 0.0002400 0.0001633 0.0011558 -0.0011558 -0.0001633 -0.0002401 + 3 -0.0002152 0.0000888 -0.0000564 -0.0000564 0.0000888 -0.0002152 + 13 14 + 1 -0.0000686 -0.0005332 + 2 -0.0000439 -0.0000673 + 3 -0.0003399 0.0004540 + Max gradient component = 9.219E-03 + RMS gradient = 2.383E-03 + Gradient time: CPU 1.61 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461238248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.857756 0.017417 0.045208 0.067043 0.078052 0.078925 + 0.082743 0.082781 0.083786 0.084206 0.106021 0.106805 + 0.133812 0.142790 0.160000 0.160000 0.160000 0.160071 + 0.163169 0.201439 0.254931 0.280636 0.283737 0.331603 + 0.349450 0.349816 0.350043 0.351336 0.352598 0.352775 + 0.352795 0.353885 0.354295 0.369772 1.212384 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000753 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012728 + Step Taken. Stepsize is 0.051614 + + Maximum Tolerance Cnvgd? + Gradient 0.004549 0.000300 NO + Displacement 0.033403 0.001200 NO + Energy change -0.000492 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.47687127 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541703 + C ( 3) 2.616242 1.553724 + C ( 4) 2.964599 2.616242 1.541703 + H ( 5) 1.086082 2.165085 3.536268 4.029944 + H ( 6) 1.084852 2.181051 2.923348 2.762400 1.757209 + H ( 7) 1.086087 2.185985 2.860387 3.064055 1.757897 1.760450 + H ( 8) 2.143348 1.088788 2.164532 3.105501 2.485917 2.466601 + H ( 9) 2.160153 1.088079 2.162948 3.482544 2.443395 3.063822 + H ( 10) 3.482544 2.162948 1.088079 2.160153 4.291789 3.715245 + H ( 11) 3.105501 2.164532 1.088788 2.143348 3.985890 3.620854 + H ( 12) 3.064055 2.860387 2.185985 1.086087 4.035790 2.527492 + H ( 13) 4.029944 3.536268 2.165085 1.086082 5.098140 3.836853 + H ( 14) 2.762400 2.923348 2.181051 1.084852 3.836853 2.558757 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058505 + H ( 9) 2.556259 1.745599 + H ( 10) 3.887806 2.320151 2.638326 + H ( 11) 3.007423 2.998529 2.320151 1.745599 + H ( 12) 3.437558 3.007423 3.887806 2.556259 3.058505 + H ( 13) 4.035790 3.985890 4.291789 2.443395 2.485917 1.757897 + H ( 14) 2.527492 3.620854 3.715245 3.063822 2.466601 1.760450 + H ( 13) + H ( 14) 1.757209 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3358463358 1.82e-01 + 2 -155.4365902677 1.09e-02 + 3 -155.4597759078 2.83e-03 + 4 -155.4612638806 3.52e-04 + 5 -155.4612857449 1.83e-05 + 6 -155.4612858179 2.31e-06 + 7 -155.4612858189 4.17e-07 + 8 -155.4612858189 6.24e-08 + 9 -155.4612858189 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4612858189 + Total energy in the final basis set = -155.4612858189 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0378 -11.0313 -11.0312 -1.0259 -0.9371 -0.8448 -0.7409 + -0.6041 -0.5840 -0.5417 -0.5012 -0.5011 -0.4810 -0.4249 -0.4222 + -0.4184 + -- Virtual -- + 0.6104 0.6172 0.6262 0.6783 0.6915 0.7264 0.7289 0.7453 + 0.7810 0.7934 0.7971 0.8146 0.8501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178418 + 2 C -0.096090 + 3 C -0.096090 + 4 C -0.178418 + 5 H 0.057387 + 6 H 0.058428 + 7 H 0.055707 + 8 H 0.050328 + 9 H 0.052657 + 10 H 0.052657 + 11 H 0.050328 + 12 H 0.055707 + 13 H 0.057387 + 14 H 0.058428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9296 XY -0.1098 YY -26.5337 + XZ 0.0000 YZ -0.0000 ZZ -27.0002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5222 XYZ 0.0108 + YYZ -1.5859 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -274.5035 XXXY -24.2720 XXYY -57.1061 + XYYY -27.7164 YYYY -63.8336 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0770 XYZZ -10.2987 YYZZ -31.9451 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.5898 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017356 0.0021217 -0.0021217 0.0017356 0.0000265 -0.0001558 + 2 0.0029724 -0.0063765 0.0063766 -0.0029724 -0.0001153 0.0002214 + 3 -0.0009107 0.0005931 0.0005930 -0.0009107 0.0001879 0.0000360 + 7 8 9 10 11 12 + 1 -0.0000502 -0.0002819 0.0001287 -0.0001287 0.0002819 0.0000502 + 2 -0.0000793 -0.0000116 0.0000836 -0.0000836 0.0000116 0.0000793 + 3 -0.0002286 0.0003168 0.0000055 0.0000055 0.0003168 -0.0002286 + 13 14 + 1 -0.0000265 0.0001558 + 2 0.0001153 -0.0002214 + 3 0.0001879 0.0000360 + Max gradient component = 6.377E-03 + RMS gradient = 1.670E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461285819 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018718 0.043639 0.077257 0.082661 0.083722 0.108219 + 0.141344 0.159856 0.163081 0.202819 0.250228 0.283624 + 0.346655 0.349675 0.351530 0.352794 0.353940 0.443491 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001497 + Step Taken. Stepsize is 0.012327 + + Maximum Tolerance Cnvgd? + Gradient 0.001265 0.000300 NO + Displacement 0.010087 0.001200 NO + Energy change -0.000048 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41785322 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541781 + C ( 3) 2.618756 1.555309 + C ( 4) 2.969715 2.618756 1.541781 + H ( 5) 1.086069 2.165647 3.538945 4.034809 + H ( 6) 1.084741 2.181797 2.925612 2.767317 1.756869 + H ( 7) 1.085947 2.185048 2.862688 3.070128 1.757758 1.760178 + H ( 8) 2.141507 1.088701 2.166099 3.107236 2.483900 2.465989 + H ( 9) 2.160597 1.088018 2.163989 3.484551 2.444899 3.064636 + H ( 10) 3.484551 2.163989 1.088018 2.160597 4.293570 3.718223 + H ( 11) 3.107236 2.166099 1.088701 2.141507 3.988604 3.621486 + H ( 12) 3.070128 2.862688 2.185048 1.085947 4.041453 2.534919 + H ( 13) 4.034809 3.538945 2.165647 1.086069 5.102829 3.841870 + H ( 14) 2.767317 2.925612 2.181797 1.084741 3.841870 2.561406 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056420 + H ( 9) 2.555157 1.745881 + H ( 10) 3.889490 2.322371 2.637868 + H ( 11) 3.008448 3.000714 2.322371 1.745881 + H ( 12) 3.444653 3.008448 3.889490 2.555157 3.056420 + H ( 13) 4.041453 3.988604 4.293570 2.444899 2.483900 1.757758 + H ( 14) 2.534919 3.621486 3.718223 3.064636 2.465989 1.760178 + H ( 13) + H ( 14) 1.756869 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3340706236 1.82e-01 + 2 -155.4365927156 1.09e-02 + 3 -155.4597838019 2.83e-03 + 4 -155.4612728684 3.51e-04 + 5 -155.4612946569 1.84e-05 + 6 -155.4612947303 2.33e-06 + 7 -155.4612947313 4.21e-07 + 8 -155.4612947313 6.31e-08 + 9 -155.4612947313 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4612947313 + Total energy in the final basis set = -155.4612947313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8446 -0.7411 + -0.6040 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6172 0.6254 0.6786 0.6914 0.7266 0.7293 0.7452 + 0.7811 0.7930 0.7968 0.8144 0.8497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178519 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178519 + 5 H 0.057436 + 6 H 0.058462 + 7 H 0.055673 + 8 H 0.050291 + 9 H 0.052722 + 10 H 0.052722 + 11 H 0.050291 + 12 H 0.055673 + 13 H 0.057436 + 14 H 0.058462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9237 XY -0.1030 YY -26.5341 + XZ 0.0000 YZ -0.0000 ZZ -27.0001 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5214 XYZ 0.0057 + YYZ -1.5894 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.2591 XXXY -24.3201 XXYY -57.2176 + XYYY -27.7835 YYYY -63.8507 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.1824 XYZZ -10.3156 YYZZ -31.9474 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4679 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016153 0.0030247 -0.0030247 0.0016153 0.0000383 0.0000303 + 2 0.0034980 -0.0064054 0.0064054 -0.0034980 -0.0001112 0.0001372 + 3 -0.0009497 0.0009348 0.0009347 -0.0009497 0.0000582 0.0000133 + 7 8 9 10 11 12 + 1 -0.0001382 -0.0000615 0.0000764 -0.0000764 0.0000615 0.0001382 + 2 0.0000190 -0.0000097 0.0001096 -0.0001096 0.0000097 -0.0000190 + 3 -0.0000309 -0.0000283 0.0000028 0.0000028 -0.0000283 -0.0000309 + 13 14 + 1 -0.0000383 -0.0000303 + 2 0.0001112 -0.0001372 + 3 0.0000582 0.0000133 + Max gradient component = 6.405E-03 + RMS gradient = 1.785E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461294731 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018434 0.028794 0.077376 0.082746 0.083970 0.109368 + 0.141750 0.160100 0.163072 0.212032 0.252012 0.296503 + 0.347966 0.350536 0.351734 0.352785 0.357065 0.483673 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000485 + Step Taken. Stepsize is 0.012858 + + Maximum Tolerance Cnvgd? + Gradient 0.000249 0.000300 YES + Displacement 0.009540 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39833981 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542107 + C ( 3) 2.619411 1.555465 + C ( 4) 2.970956 2.619411 1.542107 + H ( 5) 1.086063 2.166201 3.539767 4.035676 + H ( 6) 1.084633 2.182314 2.925208 2.766682 1.756618 + H ( 7) 1.085948 2.185276 2.864640 3.073923 1.757587 1.759941 + H ( 8) 2.141231 1.088693 2.166060 3.107262 2.482960 2.466863 + H ( 9) 2.161294 1.088014 2.163900 3.485109 2.446979 3.065428 + H ( 10) 3.485109 2.163900 1.088014 2.161294 4.293878 3.718603 + H ( 11) 3.107262 2.166060 1.088693 2.141231 3.989705 3.619929 + H ( 12) 3.073923 2.864640 2.185276 1.085948 4.044129 2.538077 + H ( 13) 4.035676 3.539767 2.166201 1.086063 5.103550 3.841211 + H ( 14) 2.766682 2.925208 2.182314 1.084633 3.841211 2.557113 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056239 + H ( 9) 2.554762 1.746147 + H ( 10) 3.891127 2.322402 2.636964 + H ( 11) 3.009235 3.000919 2.322402 1.746147 + H ( 12) 3.450996 3.009235 3.891127 2.554762 3.056239 + H ( 13) 4.044129 3.989705 4.293878 2.446979 2.482960 1.757587 + H ( 14) 2.538077 3.619929 3.718603 3.065428 2.466863 1.759941 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331439389 1.82e-01 + 2 -155.4365925997 1.09e-02 + 3 -155.4597872099 2.83e-03 + 4 -155.4612767943 3.51e-04 + 5 -155.4612985695 1.84e-05 + 6 -155.4612986431 2.35e-06 + 7 -155.4612986441 4.23e-07 + 8 -155.4612986442 6.34e-08 + 9 -155.4612986442 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4612986442 + Total energy in the final basis set = -155.4612986442 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6171 0.6253 0.6786 0.6912 0.7266 0.7296 0.7453 + 0.7810 0.7929 0.7968 0.8142 0.8495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178556 + 2 C -0.096047 + 3 C -0.096047 + 4 C -0.178556 + 5 H 0.057436 + 6 H 0.058498 + 7 H 0.055637 + 8 H 0.050277 + 9 H 0.052754 + 10 H 0.052754 + 11 H 0.050277 + 12 H 0.055637 + 13 H 0.057436 + 14 H 0.058498 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9241 XY -0.1020 YY -26.5352 + XZ 0.0000 YZ -0.0000 ZZ -26.9968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5306 XYZ 0.0028 + YYZ -1.5892 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0236 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.5038 XXXY -24.2760 XXYY -57.2279 + XYYY -27.7496 YYYY -63.8075 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2167 XYZZ -10.3045 YYZZ -31.9537 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016006 0.0031000 -0.0031000 0.0016006 0.0000408 0.0001320 + 2 0.0037109 -0.0065373 0.0065374 -0.0037109 -0.0001168 0.0000493 + 3 -0.0011391 0.0012537 0.0012536 -0.0011390 -0.0000234 0.0000168 + 7 8 9 10 11 12 + 1 -0.0001169 -0.0000626 0.0000102 -0.0000102 0.0000626 0.0001169 + 2 0.0000372 -0.0000017 0.0000756 -0.0000756 0.0000017 -0.0000372 + 3 -0.0000250 -0.0001255 0.0000425 0.0000425 -0.0001255 -0.0000250 + 13 14 + 1 -0.0000408 -0.0001320 + 2 0.0001168 -0.0000493 + 3 -0.0000234 0.0000168 + Max gradient component = 6.537E-03 + RMS gradient = 1.847E-03 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461298644 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006501 0.020373 0.078424 0.082756 0.084318 0.111304 + 0.141665 0.161355 0.168418 0.221348 0.252779 0.335071 + 0.347960 0.350447 0.352563 0.353874 0.362492 0.576314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001256 + Step Taken. Stepsize is 0.043052 + + Maximum Tolerance Cnvgd? + Gradient 0.000241 0.000300 YES + Displacement 0.027456 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.045175 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38175031 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542122 + C ( 3) 2.620214 1.555864 + C ( 4) 2.972790 2.620214 1.542122 + H ( 5) 1.086082 2.166389 3.540867 4.036178 + H ( 6) 1.084544 2.182412 2.921634 2.761500 1.756549 + H ( 7) 1.085981 2.185129 2.869580 3.084089 1.757524 1.759894 + H ( 8) 2.140333 1.088672 2.166351 3.107443 2.478520 2.469444 + H ( 9) 2.161559 1.087994 2.163908 3.485580 2.450968 3.066078 + H ( 10) 3.485580 2.163908 1.087994 2.161559 4.293331 3.716758 + H ( 11) 3.107443 2.166351 1.088672 2.140333 3.993036 3.614334 + H ( 12) 3.084089 2.869580 2.185129 1.085981 4.050387 2.544876 + H ( 13) 4.036178 3.540867 2.166389 1.086082 5.103479 3.835979 + H ( 14) 2.761500 2.921633 2.182412 1.084544 3.835979 2.540105 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055586 + H ( 9) 2.551044 1.746655 + H ( 10) 3.895182 2.322708 2.636193 + H ( 11) 3.012061 3.001582 2.322708 1.746655 + H ( 12) 3.469678 3.012061 3.895182 2.551044 3.055586 + H ( 13) 4.050387 3.993036 4.293331 2.450968 2.478520 1.757524 + H ( 14) 2.544876 3.614334 3.716758 3.066078 2.469444 1.759894 + H ( 13) + H ( 14) 1.756549 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327194505 1.82e-01 + 2 -155.4365988219 1.09e-02 + 3 -155.4597955509 2.83e-03 + 4 -155.4612853973 3.51e-04 + 5 -155.4613071190 1.84e-05 + 6 -155.4613071928 2.37e-06 + 7 -155.4613071938 4.25e-07 + 8 -155.4613071939 6.38e-08 + 9 -155.4613071939 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 1.00s + SCF energy in the final basis set = -155.4613071939 + Total energy in the final basis set = -155.4613071939 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5836 -0.5421 -0.5013 -0.5010 -0.4806 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6105 0.6171 0.6252 0.6789 0.6908 0.7269 0.7299 0.7453 + 0.7810 0.7924 0.7970 0.8138 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178591 + 2 C -0.096039 + 3 C -0.096039 + 4 C -0.178591 + 5 H 0.057443 + 6 H 0.058563 + 7 H 0.055569 + 8 H 0.050259 + 9 H 0.052796 + 10 H 0.052796 + 11 H 0.050259 + 12 H 0.055569 + 13 H 0.057443 + 14 H 0.058563 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0351 + Tot 0.0351 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1000 YY -26.5349 + XZ 0.0000 YZ -0.0000 ZZ -26.9964 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.0010 + YYZ -1.5798 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0320 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.0152 XXXY -24.1127 XXYY -57.2053 + XYYY -27.6089 YYYY -63.6606 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2818 XYZZ -10.2626 YYZZ -31.9488 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3955 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016243 0.0033699 -0.0033699 0.0016243 0.0000576 0.0001468 + 2 0.0039588 -0.0066173 0.0066173 -0.0039588 -0.0000895 -0.0000430 + 3 -0.0011733 0.0014629 0.0014628 -0.0011732 -0.0000838 0.0000274 + 7 8 9 10 11 12 + 1 -0.0000722 -0.0000089 -0.0000576 0.0000576 0.0000089 0.0000722 + 2 0.0000187 0.0000229 -0.0000147 0.0000147 -0.0000229 -0.0000187 + 3 0.0000329 -0.0002976 0.0000315 0.0000315 -0.0002976 0.0000329 + 13 14 + 1 -0.0000576 -0.0001468 + 2 0.0000895 0.0000430 + 3 -0.0000838 0.0000274 + Max gradient component = 6.617E-03 + RMS gradient = 1.916E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461307194 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003841 0.020948 0.080220 0.082853 0.084656 0.111351 + 0.142242 0.161943 0.168406 0.221827 0.252318 0.336001 + 0.348059 0.350635 0.352573 0.353908 0.362988 0.583468 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000702 + Step Taken. Stepsize is 0.035900 + + Maximum Tolerance Cnvgd? + Gradient 0.000451 0.000300 NO + Displacement 0.026413 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035478 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38233705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542145 + C ( 3) 2.620191 1.555607 + C ( 4) 2.973118 2.620191 1.542145 + H ( 5) 1.086062 2.166057 3.540716 4.035273 + H ( 6) 1.084570 2.182524 2.918347 2.756370 1.756504 + H ( 7) 1.085983 2.185360 2.873318 3.091331 1.757590 1.759932 + H ( 8) 2.140827 1.088686 2.166111 3.107838 2.475365 2.473156 + H ( 9) 2.161306 1.088001 2.163569 3.485368 2.453204 3.066297 + H ( 10) 3.485368 2.163569 1.088001 2.161306 4.291935 3.714520 + H ( 11) 3.107838 2.166111 1.088686 2.140827 3.995382 3.610585 + H ( 12) 3.091331 2.873318 2.185360 1.085983 4.054290 2.549324 + H ( 13) 4.035273 3.540716 2.166057 1.086062 5.101966 3.830740 + H ( 14) 2.756370 2.918347 2.182524 1.084570 3.830740 2.525906 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056168 + H ( 9) 2.547813 1.746483 + H ( 10) 3.898331 2.321937 2.636121 + H ( 11) 3.015474 3.001026 2.321937 1.746483 + H ( 12) 3.483784 3.015474 3.898331 2.547813 3.056168 + H ( 13) 4.054290 3.995382 4.291935 2.453204 2.475365 1.757590 + H ( 14) 2.549324 3.610585 3.714520 3.066297 2.473156 1.759932 + H ( 13) + H ( 14) 1.756504 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329775964 1.82e-01 + 2 -155.4366024875 1.09e-02 + 3 -155.4598001230 2.83e-03 + 4 -155.4612898883 3.51e-04 + 5 -155.4613116169 1.85e-05 + 6 -155.4613116907 2.37e-06 + 7 -155.4613116917 4.25e-07 + 8 -155.4613116918 6.37e-08 + 9 -155.4613116918 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4613116918 + Total energy in the final basis set = -155.4613116918 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6038 -0.5837 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6253 0.6790 0.6904 0.7271 0.7301 0.7453 + 0.7811 0.7922 0.7973 0.8138 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178596 + 2 C -0.096050 + 3 C -0.096050 + 4 C -0.178596 + 5 H 0.057441 + 6 H 0.058589 + 7 H 0.055567 + 8 H 0.050261 + 9 H 0.052787 + 10 H 0.052787 + 11 H 0.050261 + 12 H 0.055567 + 13 H 0.057441 + 14 H 0.058589 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9262 XY -0.1003 YY -26.5347 + XZ 0.0000 YZ -0.0000 ZZ -26.9947 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5448 XYZ 0.0037 + YYZ -1.5659 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2770 XXXY -23.9681 XXYY -57.1555 + XYYY -27.4741 YYYY -63.5307 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3147 XYZZ -10.2209 YYZZ -31.9369 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015906 0.0031878 -0.0031878 0.0015906 0.0000105 0.0001009 + 2 0.0037699 -0.0065947 0.0065947 -0.0037699 -0.0000421 -0.0000594 + 3 -0.0012009 0.0014116 0.0014115 -0.0012008 -0.0000619 -0.0000048 + 7 8 9 10 11 12 + 1 -0.0000147 -0.0000224 -0.0000686 0.0000686 0.0000224 0.0000147 + 2 0.0000298 0.0000093 -0.0000386 0.0000386 -0.0000093 -0.0000298 + 3 0.0000154 -0.0001806 0.0000212 0.0000212 -0.0001806 0.0000154 + 13 14 + 1 -0.0000105 -0.0001009 + 2 0.0000421 0.0000594 + 3 -0.0000619 -0.0000048 + Max gradient component = 6.595E-03 + RMS gradient = 1.876E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311692 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003542 0.020201 0.076879 0.082738 0.083845 0.111702 + 0.141684 0.162685 0.168503 0.213655 0.249411 0.340241 + 0.348228 0.350287 0.352552 0.354254 0.366303 0.510983 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000180 + Step Taken. Stepsize is 0.012659 + + Maximum Tolerance Cnvgd? + Gradient 0.000310 0.000300 NO + Displacement 0.010467 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011075 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39438582 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541892 + C ( 3) 2.619813 1.555367 + C ( 4) 2.972769 2.619813 1.541892 + H ( 5) 1.086083 2.165632 3.540262 4.034549 + H ( 6) 1.084621 2.182084 2.916767 2.754234 1.756612 + H ( 7) 1.086015 2.185253 2.874089 3.093022 1.757777 1.760148 + H ( 8) 2.141167 1.088713 2.166094 3.108210 2.474251 2.474416 + H ( 9) 2.160650 1.088024 2.163477 3.484956 2.453153 3.065764 + H ( 10) 3.484956 2.163477 1.088024 2.160650 4.291145 3.713019 + H ( 11) 3.108210 2.166094 1.088713 2.141167 3.996224 3.609619 + H ( 12) 3.093022 2.874089 2.185253 1.086015 4.054945 2.549871 + H ( 13) 4.034549 3.540262 2.165632 1.086083 5.101055 3.828606 + H ( 14) 2.754234 2.916767 2.182084 1.084621 3.828606 2.521251 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056511 + H ( 9) 2.546232 1.746143 + H ( 10) 3.899004 2.321645 2.636687 + H ( 11) 3.016933 3.000714 2.321645 1.746143 + H ( 12) 3.487516 3.016933 3.899004 2.546232 3.056511 + H ( 13) 4.054945 3.996224 4.291145 2.453153 2.474251 1.757777 + H ( 14) 2.549871 3.609619 3.713019 3.065764 2.474416 1.760148 + H ( 13) + H ( 14) 1.756612 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337658910 1.82e-01 + 2 -155.4366038956 1.09e-02 + 3 -155.4598014469 2.83e-03 + 4 -155.4612908815 3.51e-04 + 5 -155.4613126443 1.84e-05 + 6 -155.4613127181 2.37e-06 + 7 -155.4613127191 4.23e-07 + 8 -155.4613127191 6.34e-08 + 9 -155.4613127191 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127191 + Total energy in the final basis set = -155.4613127191 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7812 0.7921 0.7975 0.8139 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178570 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178570 + 5 H 0.057442 + 6 H 0.058583 + 7 H 0.055583 + 8 H 0.050268 + 9 H 0.052759 + 10 H 0.052759 + 11 H 0.050268 + 12 H 0.055583 + 13 H 0.057442 + 14 H 0.058583 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1004 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5413 XYZ 0.0071 + YYZ -1.5584 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2907 XXXY -23.9213 XXYY -57.1273 + XYYY -27.4285 YYYY -63.4911 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3138 XYZZ -10.2069 YYZZ -31.9244 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3508 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015976 0.0029975 -0.0029975 0.0015976 0.0000119 0.0000186 + 2 0.0035800 -0.0065240 0.0065240 -0.0035801 -0.0000023 -0.0000184 + 3 -0.0010556 0.0011063 0.0011062 -0.0010555 -0.0000175 0.0000115 + 7 8 9 10 11 12 + 1 0.0000030 -0.0000021 -0.0000138 0.0000138 0.0000021 -0.0000030 + 2 -0.0000065 0.0000077 -0.0000203 0.0000203 -0.0000077 0.0000065 + 3 0.0000082 -0.0000513 -0.0000018 -0.0000018 -0.0000513 0.0000082 + 13 14 + 1 -0.0000119 -0.0000186 + 2 0.0000023 0.0000184 + 3 -0.0000175 0.0000115 + Max gradient component = 6.524E-03 + RMS gradient = 1.816E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312719 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003960 0.018844 0.070407 0.082711 0.083761 0.111805 + 0.141090 0.163046 0.168418 0.207365 0.249208 0.342202 + 0.348316 0.349984 0.352492 0.355823 0.366649 0.472065 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001880 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.001481 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39716315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339050864 1.82e-01 + 2 -155.4366041704 1.09e-02 + 3 -155.4598015608 2.83e-03 + 4 -155.4612909338 3.51e-04 + 5 -155.4613127071 1.84e-05 + 6 -155.4613127808 2.37e-06 + 7 -155.4613127818 4.23e-07 + 8 -155.4613127818 6.34e-08 + 9 -155.4613127819 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127819 + Total energy in the final basis set = -155.4613127819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003821 0.018516 0.068498 0.082886 0.083752 0.111869 + 0.141317 0.166600 0.168667 0.210126 0.248767 0.342697 + 0.348461 0.350056 0.352724 0.361445 0.366864 0.465740 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000596 + + Maximum Tolerance Cnvgd? + Gradient 0.000014 0.000300 YES + Displacement 0.000378 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Final energy is -155.461312781852 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088027 +H 1 1.088716 2 106.663935 +C 1 1.541872 2 109.260952 3 116.196517 0 +H 4 1.084655 1 111.164497 2 -173.703087 0 +H 4 1.086001 1 111.340038 2 65.365806 0 +H 4 1.086069 1 109.763728 2 -54.228298 0 +C 1 1.555288 2 108.570077 3 -117.014002 0 +H 8 1.088027 1 108.570077 2 83.810447 0 +H 8 1.088716 1 108.732827 2 -31.870431 0 +C 8 1.541872 1 115.522633 2 -153.094781 0 +H 11 1.084655 8 111.164497 1 63.567935 0 +H 11 1.086001 8 111.340038 1 -57.363173 0 +H 11 1.086069 8 109.763728 1 -176.957276 0 +$end + +PES scan, value: -30.0000 energy: -155.4613127819 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339051031 1.82e-01 + 2 -155.4366041872 1.09e-02 + 3 -155.4598015776 2.83e-03 + 4 -155.4612909506 3.51e-04 + 5 -155.4613127239 1.84e-05 + 6 -155.4613127975 2.37e-06 + 7 -155.4613127986 4.23e-07 + 8 -155.4613127986 6.34e-08 + 9 -155.4613127986 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.65s wall 0.00s + SCF energy in the final basis set = -155.4613127986 + Total energy in the final basis set = -155.4613127986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.68 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312799 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.077908 0.082567 0.082567 0.083940 0.083940 0.107010 + 0.107012 0.123748 0.134514 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220058 0.220060 0.272065 + 0.283538 0.283538 0.349614 0.349614 0.350416 0.350416 + 0.352708 0.352708 0.352789 0.352789 0.354377 0.354377 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03727426 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02928990 + Step Taken. Stepsize is 0.253276 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253276 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.809272 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.79017909 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541851 + C ( 3) 2.616904 1.555285 + C ( 4) 2.899072 2.616904 1.541851 + H ( 5) 1.086076 2.165502 3.538735 3.973841 + H ( 6) 1.084650 2.182038 2.892158 2.716196 1.756642 + H ( 7) 1.086007 2.185254 2.890868 2.941385 1.757813 1.760176 + H ( 8) 2.064770 1.088718 2.166245 3.162574 2.395675 2.376849 + H ( 9) 2.231401 1.088030 2.158970 3.453158 2.531334 3.114411 + H ( 10) 3.453158 2.158970 1.088030 2.231401 4.261354 3.632513 + H ( 11) 3.162574 2.166245 1.088718 2.064770 4.048739 3.646011 + H ( 12) 2.941385 2.890868 2.185254 1.086007 3.936516 2.379654 + H ( 13) 3.973841 3.538735 2.165502 1.086076 5.049085 3.784161 + H ( 14) 2.716196 2.892158 2.182038 1.084650 3.784161 2.619025 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998911 + H ( 9) 2.637728 1.748240 + H ( 10) 3.903269 2.316571 2.626936 + H ( 11) 3.113305 3.001563 2.316571 1.748240 + H ( 12) 3.232811 3.113305 3.903269 2.637728 2.998911 + H ( 13) 3.936516 4.048739 4.261354 2.531334 2.395675 1.757813 + H ( 14) 2.379654 3.646011 3.632513 3.114411 2.376849 1.760176 + H ( 13) + H ( 14) 1.756642 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000179 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393589165 1.82e-01 + 2 -155.4292024996 1.09e-02 + 3 -155.4523920450 2.83e-03 + 4 -155.4538840381 3.47e-04 + 5 -155.4539052548 1.88e-05 + 6 -155.4539053331 2.33e-06 + 7 -155.4539053342 5.14e-07 + 8 -155.4539053343 8.76e-08 + 9 -155.4539053343 9.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4539053343 + Total energy in the final basis set = -155.4539053343 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0367 -11.0314 -11.0314 -1.0263 -0.9365 -0.8461 -0.7393 + -0.6051 -0.5839 -0.5423 -0.5056 -0.4982 -0.4820 -0.4270 -0.4189 + -0.4116 + -- Virtual -- + 0.6020 0.6184 0.6230 0.6661 0.7037 0.7203 0.7230 0.7495 + 0.7801 0.7982 0.8056 0.8175 0.8529 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177053 + 2 C -0.097877 + 3 C -0.097877 + 4 C -0.177053 + 5 H 0.057178 + 6 H 0.060361 + 7 H 0.053650 + 8 H 0.048780 + 9 H 0.054960 + 10 H 0.054960 + 11 H 0.048780 + 12 H 0.053650 + 13 H 0.057178 + 14 H 0.060361 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0261 + Tot 0.0261 + Quadrupole Moments (Debye-Ang) + XX -27.0365 XY 0.0120 YY -26.5036 + XZ -0.0000 YZ -0.0000 ZZ -26.9326 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6746 XYZ -0.0747 + YYZ -1.8766 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.0767 XXXY -25.5904 XXYY -55.5730 + XYYY -28.8172 YYYY -63.8274 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.2291 XYZZ -11.1247 YYZZ -32.5625 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.9396 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0092970 0.0103674 -0.0103674 0.0092970 -0.0001124 0.0008100 + 2 0.0186282 -0.0264222 0.0264223 -0.0186282 -0.0000353 0.0000241 + 3 -0.0023916 0.0055341 0.0055335 -0.0023912 0.0000386 -0.0021079 + 7 8 9 10 11 12 + 1 -0.0016617 0.0044096 -0.0068763 0.0068763 -0.0044096 0.0016617 + 2 -0.0007600 0.0017552 0.0016781 -0.0016779 -0.0017554 0.0007600 + 3 0.0019848 -0.0108369 0.0077790 0.0077790 -0.0108369 0.0019848 + 13 14 + 1 0.0001124 -0.0008100 + 2 0.0000353 -0.0000241 + 3 0.0000386 -0.0021079 + Max gradient component = 2.642E-02 + RMS gradient = 8.559E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453905334 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.488 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.933379 0.045000 0.045003 0.059342 0.066485 0.077908 + 0.078425 0.082567 0.082589 0.083940 0.084288 0.107012 + 0.107016 0.134514 0.148972 0.160000 0.179863 0.220060 + 0.237107 0.275109 0.283538 0.285230 0.349614 0.349855 + 0.350416 0.350978 0.352708 0.352712 0.352789 0.352805 + 0.354377 0.354707 1.083915 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00418898 + Step Taken. Stepsize is 0.161195 + + Maximum Tolerance Cnvgd? + Gradient 0.027607 0.000300 NO + Displacement 0.115504 0.001200 NO + Energy change 0.007407 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.239042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26012769 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543852 + C ( 3) 2.636958 1.559979 + C ( 4) 2.951760 2.636958 1.543852 + H ( 5) 1.086182 2.166550 3.553891 4.024666 + H ( 6) 1.083796 2.172498 2.901212 2.768853 1.757049 + H ( 7) 1.086205 2.200146 2.932137 3.007801 1.755240 1.759821 + H ( 8) 2.089967 1.089821 2.151501 3.180435 2.420274 2.391674 + H ( 9) 2.206270 1.086949 2.177650 3.472942 2.499061 3.088103 + H ( 10) 3.472942 2.177650 1.086949 2.206270 4.278011 3.632208 + H ( 11) 3.180435 2.151501 1.089821 2.089967 4.056318 3.663691 + H ( 12) 3.007801 2.932137 2.200146 1.086205 4.005451 2.448702 + H ( 13) 4.024666 3.553891 2.166550 1.086182 5.097209 3.840489 + H ( 14) 2.768853 2.901212 2.172498 1.083796 3.840489 2.679314 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027215 + H ( 9) 2.625771 1.744868 + H ( 10) 3.942728 2.302506 2.679287 + H ( 11) 3.166395 2.964272 2.302506 1.744868 + H ( 12) 3.294134 3.166395 3.942728 2.625771 3.027215 + H ( 13) 4.005451 4.056318 4.278011 2.499061 2.420274 1.755240 + H ( 14) 2.448702 3.663691 3.632208 3.088103 2.391674 1.759821 + H ( 13) + H ( 14) 1.757049 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3256030865 1.81e-01 + 2 -155.4314967425 1.09e-02 + 3 -155.4547743511 2.84e-03 + 4 -155.4562746028 3.51e-04 + 5 -155.4562963949 1.87e-05 + 6 -155.4562964715 2.40e-06 + 7 -155.4562964726 4.65e-07 + 8 -155.4562964726 7.36e-08 + 9 -155.4562964727 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4562964727 + Total energy in the final basis set = -155.4562964727 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0319 -11.0318 -1.0242 -0.9373 -0.8456 -0.7398 + -0.6045 -0.5827 -0.5414 -0.5019 -0.5002 -0.4824 -0.4266 -0.4218 + -0.4119 + -- Virtual -- + 0.6008 0.6136 0.6245 0.6737 0.6973 0.7176 0.7258 0.7507 + 0.7801 0.7956 0.8010 0.8188 0.8514 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177608 + 2 C -0.097309 + 3 C -0.097309 + 4 C -0.177608 + 5 H 0.057716 + 6 H 0.059619 + 7 H 0.054582 + 8 H 0.048689 + 9 H 0.054312 + 10 H 0.054312 + 11 H 0.048689 + 12 H 0.054582 + 13 H 0.057716 + 14 H 0.059619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0255 + Tot 0.0255 + Quadrupole Moments (Debye-Ang) + XX -26.9155 XY -0.0538 YY -26.5339 + XZ 0.0000 YZ -0.0000 ZZ -26.9699 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6317 XYZ -0.0067 + YYZ -1.7645 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9706 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1600 XXXY -26.0363 XXYY -56.8695 + XYYY -29.2267 YYYY -63.7121 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2792 XYZZ -11.3034 YYZZ -32.2008 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.2460 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0039193 0.0108441 -0.0108441 0.0039193 0.0002290 0.0001654 + 2 0.0123862 -0.0269530 0.0269531 -0.0123862 -0.0003697 -0.0002464 + 3 -0.0022803 0.0043550 0.0043545 -0.0022800 -0.0003269 0.0004227 + 7 8 9 10 11 12 + 1 0.0001475 -0.0002434 -0.0026925 0.0026925 0.0002434 -0.0001475 + 2 0.0000090 0.0018526 0.0030630 -0.0030629 -0.0018528 -0.0000090 + 3 -0.0001357 -0.0063894 0.0043548 0.0043549 -0.0063894 -0.0001357 + 13 14 + 1 -0.0002290 -0.0001654 + 2 0.0003697 0.0002464 + 3 -0.0003269 0.0004226 + Max gradient component = 2.695E-02 + RMS gradient = 7.295E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456296473 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.002 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919279 0.034821 0.045000 0.045018 0.077908 0.078172 + 0.082567 0.082585 0.083940 0.084394 0.106952 0.107012 + 0.133675 0.134514 0.159884 0.160000 0.178704 0.220060 + 0.253982 0.278650 0.283538 0.316447 0.349614 0.349902 + 0.350416 0.351488 0.352708 0.352721 0.352789 0.352855 + 0.354377 0.361878 1.111296 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000027 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00266315 + Step Taken. Stepsize is 0.260899 + + Maximum Tolerance Cnvgd? + Gradient 0.007594 0.000300 NO + Displacement 0.165535 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216488 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41986672 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + C ( 3) 2.630288 1.557528 + C ( 4) 2.939281 2.630288 1.541129 + H ( 5) 1.086080 2.160013 3.545187 4.013117 + H ( 6) 1.084916 2.172630 2.904217 2.770398 1.757685 + H ( 7) 1.086075 2.197077 2.917615 2.981260 1.757808 1.760666 + H ( 8) 2.121415 1.090124 2.150564 3.199269 2.445482 2.436111 + H ( 9) 2.173039 1.086794 2.183887 3.460352 2.457075 3.066946 + H ( 10) 3.460352 2.183887 1.086794 2.173039 4.270370 3.610042 + H ( 11) 3.199269 2.150564 1.090124 2.121415 4.062428 3.695825 + H ( 12) 2.981260 2.917615 2.197077 1.086075 3.983491 2.431128 + H ( 13) 4.013117 3.545187 2.160013 1.086080 5.085661 3.840555 + H ( 14) 2.770398 2.904217 2.172630 1.084916 3.840555 2.700953 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050611 + H ( 9) 2.583909 1.739926 + H ( 10) 3.926257 2.291530 2.734158 + H ( 11) 3.192310 2.939276 2.291530 1.739926 + H ( 12) 3.253356 3.192310 3.926257 2.583909 3.050611 + H ( 13) 3.983491 4.062428 4.270370 2.457075 2.445482 1.757808 + H ( 14) 2.431128 3.695825 3.610042 3.066946 2.436111 1.760666 + H ( 13) + H ( 14) 1.757685 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3336076840 1.82e-01 + 2 -155.4333003350 1.09e-02 + 3 -155.4565320148 2.84e-03 + 4 -155.4580255552 3.56e-04 + 5 -155.4580480358 1.85e-05 + 6 -155.4580481100 2.37e-06 + 7 -155.4580481110 4.28e-07 + 8 -155.4580481111 6.29e-08 + 9 -155.4580481111 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4580481111 + Total energy in the final basis set = -155.4580481111 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0317 -11.0316 -1.0250 -0.9376 -0.8454 -0.7397 + -0.6054 -0.5837 -0.5398 -0.5016 -0.5000 -0.4833 -0.4257 -0.4237 + -0.4127 + -- Virtual -- + 0.6014 0.6126 0.6270 0.6760 0.6974 0.7214 0.7242 0.7466 + 0.7819 0.7966 0.7986 0.8215 0.8548 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177606 + 2 C -0.097190 + 3 C -0.097190 + 4 C -0.177606 + 5 H 0.057578 + 6 H 0.058593 + 7 H 0.055688 + 8 H 0.049534 + 9 H 0.053404 + 10 H 0.053404 + 11 H 0.049534 + 12 H 0.055688 + 13 H 0.057578 + 14 H 0.058593 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0292 + Tot 0.0292 + Quadrupole Moments (Debye-Ang) + XX -26.8824 XY -0.1116 YY -26.5300 + XZ 0.0000 YZ -0.0000 ZZ -27.0173 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0642 + YYZ -1.6201 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.2010 XXXY -26.4391 XXYY -56.6742 + XYYY -29.4732 YYYY -64.1033 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0797 XYZZ -11.2922 YYZZ -31.9661 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.5888 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020061 0.0062134 -0.0062134 0.0020061 -0.0000848 -0.0007634 + 2 0.0044315 -0.0199692 0.0199692 -0.0044315 -0.0000086 0.0004251 + 3 -0.0001723 -0.0000714 -0.0000718 -0.0001722 0.0004796 0.0005391 + 7 8 9 10 11 12 + 1 0.0001564 -0.0019858 0.0005501 -0.0005501 0.0019858 -0.0001564 + 2 0.0000627 0.0011794 0.0032473 -0.0032473 -0.0011794 -0.0000627 + 3 -0.0009216 -0.0012110 0.0013577 0.0013577 -0.0012110 -0.0009216 + 13 14 + 1 0.0000848 0.0007634 + 2 0.0000086 -0.0004250 + 3 0.0004796 0.0005391 + Max gradient component = 1.997E-02 + RMS gradient = 4.795E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458048111 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.001 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879735 0.018963 0.045000 0.045039 0.066485 0.078349 + 0.082567 0.082586 0.083940 0.084598 0.106958 0.107012 + 0.134514 0.144969 0.159981 0.160000 0.161770 0.207103 + 0.220060 0.259675 0.278960 0.283538 0.317689 0.349614 + 0.350054 0.350416 0.352331 0.352708 0.352724 0.352789 + 0.354055 0.354377 0.361687 1.181085 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001649 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00118563 + Step Taken. Stepsize is 0.224158 + + Maximum Tolerance Cnvgd? + Gradient 0.006552 0.000300 NO + Displacement 0.140505 0.001200 NO + Energy change -0.001752 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.208924 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07332530 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543477 + C ( 3) 2.642466 1.562658 + C ( 4) 2.965872 2.642466 1.543477 + H ( 5) 1.086134 2.165168 3.557516 4.041586 + H ( 6) 1.084354 2.182867 2.936672 2.825746 1.754667 + H ( 7) 1.085329 2.190942 2.912118 2.984939 1.756557 1.759410 + H ( 8) 2.137659 1.088940 2.166708 3.239875 2.462659 2.472274 + H ( 9) 2.155545 1.087538 2.177411 3.450618 2.443240 3.061170 + H ( 10) 3.450618 2.177411 1.087538 2.155545 4.265812 3.607898 + H ( 11) 3.239875 2.166708 1.088940 2.137659 4.093587 3.752826 + H ( 12) 2.984939 2.912118 2.190942 1.085329 3.997350 2.464657 + H ( 13) 4.041586 3.557516 2.165168 1.086134 5.114582 3.893638 + H ( 14) 2.825746 2.936672 2.182867 1.084354 3.893638 2.781564 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056840 + H ( 9) 2.547515 1.740465 + H ( 10) 3.908621 2.283341 2.751776 + H ( 11) 3.229631 2.938604 2.283341 1.740465 + H ( 12) 3.234178 3.229631 3.908621 2.547515 3.056840 + H ( 13) 3.997350 4.093587 4.265812 2.443240 2.462659 1.756557 + H ( 14) 2.464657 3.752826 3.607898 3.061170 2.472274 1.759410 + H ( 13) + H ( 14) 1.754667 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3218303400 1.81e-01 + 2 -155.4339271589 1.09e-02 + 3 -155.4571658454 2.84e-03 + 4 -155.4586649398 3.57e-04 + 5 -155.4586874991 1.88e-05 + 6 -155.4586875754 2.62e-06 + 7 -155.4586875766 4.38e-07 + 8 -155.4586875766 6.23e-08 + 9 -155.4586875766 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4586875766 + Total energy in the final basis set = -155.4586875766 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0232 -0.9379 -0.8450 -0.7404 + -0.6053 -0.5814 -0.5401 -0.5007 -0.5005 -0.4838 -0.4244 -0.4215 + -0.4163 + -- Virtual -- + 0.6056 0.6091 0.6202 0.6771 0.6992 0.7260 0.7263 0.7395 + 0.7814 0.7939 0.7965 0.8216 0.8569 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178121 + 2 C -0.096988 + 3 C -0.096988 + 4 C -0.178121 + 5 H 0.057591 + 6 H 0.057965 + 7 H 0.056228 + 8 H 0.050594 + 9 H 0.052731 + 10 H 0.052731 + 11 H 0.050594 + 12 H 0.056228 + 13 H 0.057591 + 14 H 0.057965 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.8507 XY -0.1079 YY -26.5089 + XZ 0.0000 YZ -0.0000 ZZ -27.0291 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5655 XYZ 0.0818 + YYZ -1.5087 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.7445 XXXY -27.9292 XXYY -57.3409 + XYYY -30.8856 YYYY -65.4280 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.6389 XYZZ -11.6198 YYZZ -31.8815 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000964 0.0030563 -0.0030563 -0.0000964 0.0000572 0.0005359 + 2 0.0027858 -0.0086293 0.0086293 -0.0027858 0.0000766 -0.0000025 + 3 -0.0006104 0.0005677 0.0005676 -0.0006104 -0.0003711 0.0005145 + 7 8 9 10 11 12 + 1 0.0000763 -0.0004416 0.0009205 -0.0009205 0.0004416 -0.0000763 + 2 0.0004383 0.0002429 0.0013666 -0.0013666 -0.0002429 -0.0004383 + 3 -0.0002139 0.0001305 -0.0000171 -0.0000171 0.0001305 -0.0002139 + 13 14 + 1 -0.0000572 -0.0005359 + 2 -0.0000767 0.0000025 + 3 -0.0003711 0.0005145 + Max gradient component = 8.629E-03 + RMS gradient = 2.140E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458687577 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.853794 0.015866 0.045000 0.045179 0.066485 0.077908 + 0.078906 0.082567 0.082611 0.083940 0.084388 0.107012 + 0.107946 0.134514 0.144219 0.160000 0.160000 0.160000 + 0.160031 0.162263 0.210606 0.220060 0.253980 0.279502 + 0.283538 0.338892 0.349614 0.349983 0.350416 0.351645 + 0.352708 0.352727 0.352789 0.354093 0.354377 0.376734 + 1.225032 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001177 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00021256 + Step Taken. Stepsize is 0.070505 + + Maximum Tolerance Cnvgd? + Gradient 0.005816 0.000300 NO + Displacement 0.046324 0.001200 NO + Energy change -0.000639 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111060 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37934689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542262 + C ( 3) 2.630695 1.558868 + C ( 4) 2.936007 2.630695 1.542262 + H ( 5) 1.086119 2.162985 3.547121 4.012912 + H ( 6) 1.084931 2.183136 2.926714 2.795464 1.757056 + H ( 7) 1.085720 2.188023 2.894097 2.947308 1.756966 1.760341 + H ( 8) 2.142849 1.088424 2.167874 3.237428 2.467220 2.481880 + H ( 9) 2.153869 1.087918 2.168848 3.433135 2.443310 3.061602 + H ( 10) 3.433135 2.168848 1.087918 2.153869 4.251616 3.586693 + H ( 11) 3.237428 2.167874 1.088424 2.142849 4.090409 3.751077 + H ( 12) 2.947308 2.894097 2.188023 1.085720 3.960412 2.422383 + H ( 13) 4.012912 3.547121 2.162985 1.086119 5.087327 3.861048 + H ( 14) 2.795464 2.926714 2.183136 1.084931 3.861048 2.754545 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059276 + H ( 9) 2.538718 1.742832 + H ( 10) 3.888134 2.275273 2.749795 + H ( 11) 3.222173 2.936995 2.275273 1.742832 + H ( 12) 3.194066 3.222173 3.888134 2.538718 3.059276 + H ( 13) 3.960412 4.090409 4.251616 2.443310 2.467220 1.756966 + H ( 14) 2.422383 3.751077 3.586693 3.061602 2.481880 1.760341 + H ( 13) + H ( 14) 1.757056 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296279081 1.81e-01 + 2 -155.4340843179 1.09e-02 + 3 -155.4572517871 2.84e-03 + 4 -155.4587439708 3.55e-04 + 5 -155.4587662221 1.85e-05 + 6 -155.4587662963 2.42e-06 + 7 -155.4587662973 4.28e-07 + 8 -155.4587662974 6.16e-08 + 9 -155.4587662974 7.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4587662974 + Total energy in the final basis set = -155.4587662974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0313 -11.0313 -1.0245 -0.9372 -0.8454 -0.7396 + -0.6064 -0.5823 -0.5395 -0.5015 -0.4995 -0.4846 -0.4241 -0.4204 + -0.4174 + -- Virtual -- + 0.6069 0.6103 0.6214 0.6759 0.7006 0.7235 0.7282 0.7383 + 0.7804 0.7948 0.7986 0.8213 0.8599 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177786 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177786 + 5 H 0.057315 + 6 H 0.057887 + 7 H 0.056238 + 8 H 0.050987 + 9 H 0.052477 + 10 H 0.052477 + 11 H 0.050987 + 12 H 0.056238 + 13 H 0.057315 + 14 H 0.057887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8974 XY -0.1283 YY -26.4942 + XZ 0.0000 YZ -0.0000 ZZ -27.0356 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5958 XYZ 0.0897 + YYZ -1.4809 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.4987 XXXY -27.7601 XXYY -56.6508 + XYYY -30.6487 YYYY -65.5181 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0921 XYZZ -11.5226 YYZZ -31.9284 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -139.1687 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011730 0.0008289 -0.0008289 0.0011730 0.0000159 -0.0001418 + 2 0.0020154 -0.0047258 0.0047258 -0.0020154 -0.0001479 0.0002132 + 3 -0.0004163 0.0000305 0.0000304 -0.0004162 0.0001759 0.0000799 + 7 8 9 10 11 12 + 1 -0.0000678 -0.0004012 0.0001488 -0.0001488 0.0004012 0.0000678 + 2 -0.0000842 -0.0000603 0.0000573 -0.0000573 0.0000603 0.0000842 + 3 -0.0003323 0.0004526 0.0000098 0.0000098 0.0004526 -0.0003323 + 13 14 + 1 -0.0000159 0.0001418 + 2 0.0001479 -0.0002132 + 3 0.0001759 0.0000799 + Max gradient component = 4.726E-03 + RMS gradient = 1.181E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458766297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017286 0.044276 0.077763 0.082570 0.083911 0.110044 + 0.142874 0.159817 0.162141 0.208531 0.249477 0.284133 + 0.347655 0.349750 0.351933 0.352739 0.354204 0.454450 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002443 + Step Taken. Stepsize is 0.016048 + + Maximum Tolerance Cnvgd? + Gradient 0.001692 0.000300 NO + Displacement 0.012889 0.001200 NO + Energy change -0.000079 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31164865 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.633703 1.560844 + C ( 4) 2.942716 2.633703 1.542086 + H ( 5) 1.086127 2.163338 3.550226 4.019402 + H ( 6) 1.084851 2.183646 2.929346 2.801520 1.756811 + H ( 7) 1.085532 2.186593 2.896813 2.955452 1.756846 1.760215 + H ( 8) 2.139933 1.088319 2.169997 3.239305 2.463940 2.480108 + H ( 9) 2.154197 1.087827 2.170341 3.435951 2.444590 3.062269 + H ( 10) 3.435951 2.170341 1.087827 2.154197 4.253900 3.590749 + H ( 11) 3.239305 2.169997 1.088319 2.139933 4.093347 3.751950 + H ( 12) 2.955452 2.896813 2.186593 1.085532 3.968171 2.431429 + H ( 13) 4.019402 3.550226 2.163338 1.086127 5.093604 3.867633 + H ( 14) 2.801520 2.929346 2.183646 1.084851 3.867633 2.757560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056144 + H ( 9) 2.537322 1.743053 + H ( 10) 3.890649 2.278222 2.749365 + H ( 11) 3.222778 2.940685 2.278222 1.743053 + H ( 12) 3.204043 3.222778 3.890649 2.537322 3.056144 + H ( 13) 3.968171 4.093347 4.253900 2.444590 2.463940 1.756846 + H ( 14) 2.431429 3.751950 3.590749 3.062269 2.480108 1.760215 + H ( 13) + H ( 14) 1.756811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3280992296 1.81e-01 + 2 -155.4340903783 1.09e-02 + 3 -155.4572645114 2.84e-03 + 4 -155.4587578559 3.54e-04 + 5 -155.4587800247 1.86e-05 + 6 -155.4587800994 2.45e-06 + 7 -155.4587801005 4.32e-07 + 8 -155.4587801005 6.22e-08 + 9 -155.4587801005 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4587801005 + Total energy in the final basis set = -155.4587801005 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0314 -11.0313 -1.0242 -0.9375 -0.8451 -0.7398 + -0.6062 -0.5820 -0.5398 -0.5012 -0.4998 -0.4843 -0.4243 -0.4202 + -0.4175 + -- Virtual -- + 0.6073 0.6103 0.6200 0.6765 0.7005 0.7240 0.7286 0.7383 + 0.7806 0.7943 0.7981 0.8210 0.8594 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177899 + 2 C -0.097099 + 3 C -0.097099 + 4 C -0.177899 + 5 H 0.057385 + 6 H 0.057937 + 7 H 0.056181 + 8 H 0.050933 + 9 H 0.052562 + 10 H 0.052562 + 11 H 0.050933 + 12 H 0.056181 + 13 H 0.057385 + 14 H 0.057937 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8875 XY -0.1196 YY -26.4929 + XZ 0.0000 YZ -0.0000 ZZ -27.0406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5869 XYZ 0.0847 + YYZ -1.4856 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0611 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.4609 XXXY -27.8312 XXYY -56.7962 + XYYY -30.7434 YYYY -65.5542 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2203 XYZZ -11.5528 YYZZ -31.9206 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010176 0.0019916 -0.0019916 0.0010176 0.0000486 0.0000274 + 2 0.0026527 -0.0049323 0.0049323 -0.0026527 -0.0001228 0.0001616 + 3 -0.0002453 0.0001988 0.0001987 -0.0002453 0.0000524 0.0000438 + 7 8 9 10 11 12 + 1 -0.0001564 -0.0000693 0.0001152 -0.0001152 0.0000693 0.0001564 + 2 0.0000184 -0.0000114 0.0001292 -0.0001292 0.0000114 -0.0000184 + 3 -0.0000257 -0.0000205 -0.0000034 -0.0000034 -0.0000205 -0.0000257 + 13 14 + 1 -0.0000486 -0.0000274 + 2 0.0001228 -0.0001616 + 3 0.0000524 0.0000438 + Max gradient component = 4.932E-03 + RMS gradient = 1.320E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458780101 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016873 0.032287 0.077712 0.082597 0.083997 0.112204 + 0.143044 0.160607 0.162300 0.211227 0.250343 0.302875 + 0.348447 0.350584 0.352121 0.352742 0.357247 0.491781 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000577 + Step Taken. Stepsize is 0.013145 + + Maximum Tolerance Cnvgd? + Gradient 0.000351 0.000300 NO + Displacement 0.010173 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29121260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542496 + C ( 3) 2.634326 1.560899 + C ( 4) 2.943902 2.634326 1.542496 + H ( 5) 1.086108 2.163931 3.550933 4.020380 + H ( 6) 1.084736 2.184321 2.929056 2.800649 1.756528 + H ( 7) 1.085517 2.186921 2.898836 2.959341 1.756607 1.759922 + H ( 8) 2.139635 1.088326 2.169892 3.239275 2.462973 2.481027 + H ( 9) 2.155129 1.087827 2.170132 3.436599 2.446888 3.063265 + H ( 10) 3.436599 2.170132 1.087827 2.155129 4.254012 3.591493 + H ( 11) 3.239275 2.169892 1.088326 2.139635 4.094271 3.750675 + H ( 12) 2.959341 2.898836 2.186921 1.085517 3.971084 2.434052 + H ( 13) 4.020380 3.550933 2.163931 1.086108 5.094495 3.867163 + H ( 14) 2.800649 2.929056 2.184321 1.084736 3.867163 2.752955 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055933 + H ( 9) 2.537238 1.743327 + H ( 10) 3.892616 2.277987 2.748199 + H ( 11) 3.223415 2.941098 2.277987 1.743327 + H ( 12) 3.210943 3.223415 3.892616 2.537238 3.055933 + H ( 13) 3.971084 4.094271 4.254012 2.446888 2.462973 1.756607 + H ( 14) 2.434052 3.750675 3.591493 3.063265 2.481027 1.759922 + H ( 13) + H ( 14) 1.756528 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3270939139 1.81e-01 + 2 -155.4340907582 1.09e-02 + 3 -155.4572685622 2.84e-03 + 4 -155.4587624708 3.54e-04 + 5 -155.4587846363 1.86e-05 + 6 -155.4587847112 2.47e-06 + 7 -155.4587847123 4.34e-07 + 8 -155.4587847123 6.25e-08 + 9 -155.4587847123 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4587847123 + Total energy in the final basis set = -155.4587847123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5819 -0.5398 -0.5012 -0.4998 -0.4843 -0.4242 -0.4202 + -0.4175 + -- Virtual -- + 0.6074 0.6101 0.6200 0.6765 0.7004 0.7243 0.7286 0.7382 + 0.7805 0.7942 0.7980 0.8209 0.8592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097072 + 3 C -0.097072 + 4 C -0.177944 + 5 H 0.057383 + 6 H 0.057983 + 7 H 0.056137 + 8 H 0.050913 + 9 H 0.052599 + 10 H 0.052599 + 11 H 0.050913 + 12 H 0.056137 + 13 H 0.057383 + 14 H 0.057983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8885 XY -0.1184 YY -26.4934 + XZ 0.0000 YZ -0.0000 ZZ -27.0368 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5961 XYZ 0.0815 + YYZ -1.4862 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.7018 XXXY -27.7845 XXYY -56.8044 + XYYY -30.7105 YYYY -65.5082 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2536 XYZZ -11.5434 YYZZ -31.9242 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9927 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010073 0.0020075 -0.0020075 0.0010073 0.0000368 0.0001491 + 2 0.0029142 -0.0051612 0.0051613 -0.0029142 -0.0001274 0.0000644 + 3 -0.0004626 0.0005470 0.0005469 -0.0004626 -0.0000313 0.0000213 + 7 8 9 10 11 12 + 1 -0.0001279 -0.0000681 0.0000271 -0.0000271 0.0000681 0.0001279 + 2 0.0000588 0.0000243 0.0000877 -0.0000877 -0.0000243 -0.0000588 + 3 -0.0000188 -0.0001156 0.0000600 0.0000600 -0.0001156 -0.0000188 + 13 14 + 1 -0.0000368 -0.0001491 + 2 0.0001274 -0.0000644 + 3 -0.0000313 0.0000214 + Max gradient component = 5.161E-03 + RMS gradient = 1.394E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458784712 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 17 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006887 0.018995 0.078228 0.082589 0.084407 0.114025 + 0.143081 0.169390 0.228220 0.250755 0.344694 0.348500 + 0.350550 0.352446 0.354542 0.390043 0.562704 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001585 + Step Taken. Stepsize is 0.047004 + + Maximum Tolerance Cnvgd? + Gradient 0.000275 0.000300 YES + Displacement 0.031238 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049960 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27888579 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542646 + C ( 3) 2.634839 1.561152 + C ( 4) 2.944856 2.634839 1.542646 + H ( 5) 1.086120 2.164306 3.551712 4.020594 + H ( 6) 1.084619 2.184641 2.924900 2.793011 1.756463 + H ( 7) 1.085557 2.186880 2.903913 2.969577 1.756423 1.759788 + H ( 8) 2.138608 1.088312 2.170101 3.238954 2.458303 2.483903 + H ( 9) 2.155870 1.087814 2.170022 3.437048 2.451867 3.064269 + H ( 10) 3.437048 2.170022 1.087814 2.155870 4.252757 3.589711 + H ( 11) 3.238954 2.170101 1.088312 2.138608 4.097176 3.744705 + H ( 12) 2.969577 2.903913 2.186880 1.085557 3.977645 2.437981 + H ( 13) 4.020594 3.551712 2.164306 1.086120 5.094430 3.860902 + H ( 14) 2.793011 2.924900 2.184641 1.084619 3.860902 2.732239 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055047 + H ( 9) 2.533709 1.743958 + H ( 10) 3.897446 2.278157 2.747083 + H ( 11) 3.225416 2.942265 2.278157 1.743958 + H ( 12) 3.232027 3.225416 3.897446 2.533709 3.055047 + H ( 13) 3.977645 4.097176 4.252757 2.451867 2.458303 1.756423 + H ( 14) 2.437981 3.744705 3.589711 3.064269 2.483903 1.759788 + H ( 13) + H ( 14) 1.756463 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3265131241 1.81e-01 + 2 -155.4341004292 1.09e-02 + 3 -155.4572796971 2.84e-03 + 4 -155.4587738965 3.54e-04 + 5 -155.4587960143 1.86e-05 + 6 -155.4587960893 2.49e-06 + 7 -155.4587960905 4.36e-07 + 8 -155.4587960905 6.29e-08 + 9 -155.4587960905 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4587960905 + Total energy in the final basis set = -155.4587960905 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5818 -0.5399 -0.5012 -0.4998 -0.4842 -0.4242 -0.4203 + -0.4175 + -- Virtual -- + 0.6077 0.6100 0.6197 0.6767 0.7001 0.7247 0.7289 0.7382 + 0.7804 0.7942 0.7976 0.8205 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177976 + 2 C -0.097053 + 3 C -0.097053 + 4 C -0.177976 + 5 H 0.057377 + 6 H 0.058080 + 7 H 0.056026 + 8 H 0.050890 + 9 H 0.052656 + 10 H 0.052656 + 11 H 0.050890 + 12 H 0.056026 + 13 H 0.057377 + 14 H 0.058080 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8900 XY -0.1163 YY -26.4923 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6084 XYZ 0.0814 + YYZ -1.4801 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0818 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.1419 XXXY -27.5765 XXYY -56.7574 + XYYY -30.5432 YYYY -65.3284 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3062 XYZZ -11.4945 YYZZ -31.9117 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010693 0.0022168 -0.0022168 0.0010693 0.0000508 0.0001972 + 2 0.0032767 -0.0053803 0.0053803 -0.0032767 -0.0001115 -0.0000492 + 3 -0.0005453 0.0008510 0.0008509 -0.0005452 -0.0000986 0.0000092 + 7 8 9 10 11 12 + 1 -0.0000730 -0.0000088 -0.0000852 0.0000852 0.0000088 0.0000730 + 2 0.0000424 0.0000876 -0.0000205 0.0000205 -0.0000876 -0.0000424 + 3 0.0000299 -0.0003215 0.0000753 0.0000753 -0.0003215 0.0000299 + 13 14 + 1 -0.0000508 -0.0001972 + 2 0.0001115 0.0000492 + 3 -0.0000986 0.0000092 + Max gradient component = 5.380E-03 + RMS gradient = 1.495E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458796091 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003493 0.019584 0.080313 0.082627 0.084956 0.114037 + 0.144223 0.161508 0.169417 0.231785 0.251485 0.344609 + 0.348508 0.350730 0.352536 0.354437 0.390472 0.572339 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001265 + Step Taken. Stepsize is 0.053394 + + Maximum Tolerance Cnvgd? + Gradient 0.000507 0.000300 NO + Displacement 0.038437 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28341670 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542648 + C ( 3) 2.634689 1.561004 + C ( 4) 2.944626 2.634689 1.542648 + H ( 5) 1.086104 2.164064 3.551493 4.019362 + H ( 6) 1.084642 2.184729 2.919606 2.783362 1.756495 + H ( 7) 1.085575 2.186952 2.909077 2.979647 1.756480 1.759828 + H ( 8) 2.138962 1.088309 2.169902 3.238974 2.453743 2.489001 + H ( 9) 2.155675 1.087808 2.169844 3.436766 2.455863 3.064554 + H ( 10) 3.436766 2.169844 1.087808 2.155675 4.250318 3.586350 + H ( 11) 3.238974 2.169902 1.088309 2.138962 4.100107 3.738658 + H ( 12) 2.979647 2.909077 2.186952 1.085575 3.983435 2.440984 + H ( 13) 4.019362 3.551493 2.164064 1.086104 5.092734 3.852641 + H ( 14) 2.783362 2.919606 2.184729 1.084642 3.852642 2.708642 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055265 + H ( 9) 2.528859 1.743934 + H ( 10) 3.902258 2.277729 2.747190 + H ( 11) 3.229012 2.941758 2.277729 1.743934 + H ( 12) 3.253880 3.229012 3.902258 2.528859 3.055265 + H ( 13) 3.983435 4.100107 4.250318 2.455863 2.453743 1.756480 + H ( 14) 2.440984 3.738658 3.586350 3.064554 2.489001 1.759828 + H ( 13) + H ( 14) 1.756495 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267167926 1.81e-01 + 2 -155.4341092045 1.09e-02 + 3 -155.4572880343 2.84e-03 + 4 -155.4587820994 3.54e-04 + 5 -155.4588042028 1.86e-05 + 6 -155.4588042778 2.49e-06 + 7 -155.4588042789 4.35e-07 + 8 -155.4588042790 6.29e-08 + 9 -155.4588042790 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4588042790 + Total energy in the final basis set = -155.4588042790 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5819 -0.5400 -0.5012 -0.4997 -0.4842 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6100 0.6197 0.6768 0.6997 0.7250 0.7294 0.7380 + 0.7804 0.7945 0.7972 0.8205 0.8587 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177979 + 2 C -0.097064 + 3 C -0.097064 + 4 C -0.177979 + 5 H 0.057374 + 6 H 0.058142 + 7 H 0.055980 + 8 H 0.050888 + 9 H 0.052659 + 10 H 0.052659 + 11 H 0.050888 + 12 H 0.055980 + 13 H 0.057374 + 14 H 0.058142 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1160 YY -26.4921 + XZ 0.0000 YZ -0.0000 ZZ -27.0351 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6157 XYZ 0.0875 + YYZ -1.4666 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0827 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4628 XXXY -27.3304 XXYY -56.6714 + XYYY -30.3355 YYYY -65.1166 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3426 XYZZ -11.4288 YYZZ -31.8881 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010530 0.0021489 -0.0021489 0.0010530 0.0000107 0.0001347 + 2 0.0031384 -0.0053651 0.0053651 -0.0031384 -0.0000581 -0.0000718 + 3 -0.0005775 0.0008504 0.0008503 -0.0005775 -0.0000759 -0.0000256 + 7 8 9 10 11 12 + 1 -0.0000104 -0.0000138 -0.0001089 0.0001089 0.0000138 0.0000104 + 2 0.0000455 0.0000620 -0.0000608 0.0000608 -0.0000620 -0.0000455 + 3 0.0000303 -0.0002475 0.0000459 0.0000459 -0.0002475 0.0000303 + 13 14 + 1 -0.0000107 -0.0001347 + 2 0.0000581 0.0000718 + 3 -0.0000759 -0.0000257 + Max gradient component = 5.365E-03 + RMS gradient = 1.473E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804279 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003053 0.019012 0.078738 0.082614 0.084203 0.114166 + 0.143394 0.161663 0.169431 0.221392 0.249489 0.344555 + 0.348623 0.350538 0.352506 0.354459 0.391013 0.521818 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000350 + Step Taken. Stepsize is 0.021166 + + Maximum Tolerance Cnvgd? + Gradient 0.000347 0.000300 NO + Displacement 0.017461 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019602 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29762470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634229 1.560789 + C ( 4) 2.944005 2.634229 1.542380 + H ( 5) 1.086124 2.163652 3.550973 4.018369 + H ( 6) 1.084696 2.184237 2.917045 2.779249 1.756611 + H ( 7) 1.085622 2.186821 2.910514 2.982596 1.756726 1.760045 + H ( 8) 2.139567 1.088335 2.169839 3.239291 2.452222 2.491307 + H ( 9) 2.154865 1.087829 2.169850 3.436228 2.456437 3.063904 + H ( 10) 3.436228 2.169850 1.087829 2.154865 4.249034 3.584080 + H ( 11) 3.239291 2.169839 1.088335 2.139567 4.101296 3.736638 + H ( 12) 2.982596 2.910514 2.186821 1.085622 3.984812 2.441144 + H ( 13) 4.018369 3.550973 2.163652 1.086124 5.091569 3.849020 + H ( 14) 2.779249 2.917045 2.184237 1.084696 3.849020 2.699843 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055725 + H ( 9) 2.526360 1.743529 + H ( 10) 3.903569 2.277599 2.748076 + H ( 11) 3.230939 2.940996 2.277599 1.743529 + H ( 12) 3.260896 3.230939 3.903569 2.526360 3.055725 + H ( 13) 3.984812 4.101296 4.249034 2.456437 2.452222 1.756726 + H ( 14) 2.441144 3.736638 3.584080 3.063904 2.491307 1.760045 + H ( 13) + H ( 14) 1.756611 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274897096 1.81e-01 + 2 -155.4341117433 1.09e-02 + 3 -155.4572904230 2.84e-03 + 4 -155.4587841395 3.54e-04 + 5 -155.4588062762 1.86e-05 + 6 -155.4588063511 2.49e-06 + 7 -155.4588063522 4.34e-07 + 8 -155.4588063523 6.26e-08 + 9 -155.4588063523 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4588063523 + Total energy in the final basis set = -155.4588063523 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6198 0.6768 0.6995 0.7250 0.7297 0.7379 + 0.7806 0.7946 0.7971 0.8207 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177949 + 2 C -0.097083 + 3 C -0.097083 + 4 C -0.177949 + 5 H 0.057377 + 6 H 0.058143 + 7 H 0.055991 + 8 H 0.050897 + 9 H 0.052624 + 10 H 0.052624 + 11 H 0.050897 + 12 H 0.055991 + 13 H 0.057377 + 14 H 0.058143 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1162 YY -26.4920 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6137 XYZ 0.0935 + YYZ -1.4582 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0739 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4993 XXXY -27.2360 XXYY -56.6254 + XYYY -30.2543 YYYY -65.0391 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3431 XYZZ -11.4012 YYZZ -31.8713 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9383 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010395 0.0019685 -0.0019685 0.0010395 0.0000095 0.0000388 + 2 0.0028763 -0.0052101 0.0052101 -0.0028763 -0.0000089 -0.0000332 + 3 -0.0004415 0.0005297 0.0005296 -0.0004415 -0.0000261 0.0000031 + 7 8 9 10 11 12 + 1 0.0000075 -0.0000047 -0.0000372 0.0000372 0.0000047 -0.0000075 + 2 -0.0000004 0.0000272 -0.0000341 0.0000341 -0.0000272 0.0000004 + 3 0.0000090 -0.0000803 0.0000062 0.0000062 -0.0000803 0.0000090 + 13 14 + 1 -0.0000095 -0.0000388 + 2 0.0000089 0.0000332 + 3 -0.0000261 0.0000031 + Max gradient component = 5.210E-03 + RMS gradient = 1.395E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003422 0.017597 0.072722 0.082612 0.083843 0.114058 + 0.142189 0.161732 0.169054 0.210236 0.248808 0.343515 + 0.348603 0.350388 0.352447 0.355121 0.383457 0.487771 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000032 + Step Taken. Stepsize is 0.002687 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.001744 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002474 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30228780 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578415 1.81e-01 + 2 -155.4341121572 1.09e-02 + 3 -155.4572906999 2.84e-03 + 4 -155.4587843004 3.54e-04 + 5 -155.4588064516 1.86e-05 + 6 -155.4588065264 2.48e-06 + 7 -155.4588065275 4.33e-07 + 8 -155.4588065276 6.24e-08 + 9 -155.4588065276 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4588065276 + Total energy in the final basis set = -155.4588065276 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806528 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003409 0.017121 0.069691 0.082651 0.083844 0.113917 + 0.142125 0.162558 0.168599 0.210892 0.248232 0.341357 + 0.348526 0.350406 0.352636 0.356093 0.380733 0.482761 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001033 + + Maximum Tolerance Cnvgd? + Gradient 0.000011 0.000300 YES + Displacement 0.000701 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Final energy is -155.458806527587 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087834 +H 1 1.088336 2 106.466601 +C 1 1.542294 2 108.777766 3 115.707536 0 +H 4 1.084746 1 111.292330 2 -175.798192 0 +H 4 1.085612 1 111.454235 2 63.082791 0 +H 4 1.086116 1 109.571098 2 -56.377128 0 +C 1 1.560720 2 108.709184 3 -116.913066 0 +H 8 1.087834 1 108.709184 2 98.926823 0 +H 8 1.088336 1 108.675833 2 -16.564528 0 +C 8 1.542294 1 116.177392 2 -138.036598 0 +H 11 1.084746 8 111.292330 1 61.201039 0 +H 11 1.085612 8 111.454235 1 -59.917978 0 +H 11 1.086116 8 109.571098 1 -179.377897 0 +$end + +PES scan, value: -15.0000 energy: -155.4588065276 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578589 1.81e-01 + 2 -155.4341121746 1.09e-02 + 3 -155.4572907173 2.84e-03 + 4 -155.4587843178 3.54e-04 + 5 -155.4588064690 1.86e-05 + 6 -155.4588065438 2.48e-06 + 7 -155.4588065450 4.33e-07 + 8 -155.4588065450 6.24e-08 + 9 -155.4588065450 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4588065450 + Total energy in the final basis set = -155.4588065450 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806545 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 0.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.066031 0.077764 + 0.077772 0.082400 0.082400 0.084054 0.084054 0.107855 + 0.107856 0.124470 0.135093 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220123 0.220123 0.267595 + 0.283166 0.283166 0.350057 0.350057 0.350642 0.350642 + 0.352654 0.352654 0.353247 0.353247 0.354270 0.354270 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03656694 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02993124 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253307 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.787181 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.49174453 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542272 + C ( 3) 2.631617 1.560707 + C ( 4) 2.913322 2.631617 1.542272 + H ( 5) 1.086121 2.163450 3.548806 3.993824 + H ( 6) 1.084741 2.184070 2.892866 2.806024 1.756670 + H ( 7) 1.085619 2.186765 2.928277 2.877478 1.756818 1.760115 + H ( 8) 2.063719 1.088341 2.169955 3.288653 2.373135 2.395180 + H ( 9) 2.225161 1.087836 2.165468 3.393233 2.532546 3.112761 + H ( 10) 3.393233 2.165468 1.087836 2.225161 4.206692 3.492369 + H ( 11) 3.288653 2.169955 1.088341 2.063719 4.148565 3.762550 + H ( 12) 2.877478 2.928277 2.186765 1.085619 3.909539 2.368834 + H ( 13) 3.993824 3.548806 2.163450 1.086121 5.070928 3.859227 + H ( 14) 2.806024 2.892866 2.184070 1.084741 3.859227 2.867130 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998806 + H ( 9) 2.618179 1.745444 + H ( 10) 3.893180 2.272120 2.739403 + H ( 11) 3.325889 2.941859 2.272120 1.745444 + H ( 12) 3.032099 3.325889 3.893180 2.618179 2.998806 + H ( 13) 3.909539 4.148565 4.206692 2.532546 2.373135 1.756818 + H ( 14) 2.368834 3.762550 3.492369 3.112761 2.395180 1.760115 + H ( 13) + H ( 14) 1.756670 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318656441 1.82e-01 + 2 -155.4277703571 1.09e-02 + 3 -155.4509402914 2.84e-03 + 4 -155.4524366596 3.50e-04 + 5 -155.4524582666 1.89e-05 + 6 -155.4524583448 2.44e-06 + 7 -155.4524583459 5.05e-07 + 8 -155.4524583460 8.22e-08 + 9 -155.4524583460 9.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4524583460 + Total energy in the final basis set = -155.4524583460 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0364 -11.0315 -11.0314 -1.0246 -0.9373 -0.8456 -0.7387 + -0.6070 -0.5820 -0.5402 -0.5037 -0.4983 -0.4862 -0.4232 -0.4188 + -0.4125 + -- Virtual -- + 0.6006 0.6087 0.6197 0.6681 0.7091 0.7209 0.7212 0.7450 + 0.7798 0.7969 0.8045 0.8222 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176779 + 2 C -0.098635 + 3 C -0.098635 + 4 C -0.176779 + 5 H 0.057235 + 6 H 0.059590 + 7 H 0.054350 + 8 H 0.049496 + 9 H 0.054743 + 10 H 0.054743 + 11 H 0.049496 + 12 H 0.054350 + 13 H 0.057235 + 14 H 0.059590 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9784 XY -0.0037 YY -26.4254 + XZ 0.0000 YZ -0.0000 ZZ -27.0157 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6304 XYZ -0.0015 + YYZ -1.6140 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0275 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.6960 XXXY -29.0168 XXYY -55.9904 + XYYY -31.9100 YYYY -66.6358 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5822 XYZZ -12.3060 YYZZ -32.3920 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0069930 0.0082560 -0.0082560 0.0069930 -0.0000432 0.0010601 + 2 0.0181966 -0.0254274 0.0254274 -0.0181966 -0.0000400 0.0000121 + 3 0.0003389 0.0019481 0.0019476 0.0003392 0.0000558 -0.0020441 + 7 8 9 10 11 12 + 1 -0.0013614 0.0043251 -0.0065153 0.0065153 -0.0043251 0.0013614 + 2 -0.0009291 0.0028868 0.0012906 -0.0012904 -0.0028871 0.0009292 + 3 0.0020469 -0.0107716 0.0084260 0.0084261 -0.0107715 0.0020469 + 13 14 + 1 0.0000432 -0.0010601 + 2 0.0000400 -0.0000121 + 3 0.0000558 -0.0020441 + Max gradient component = 2.543E-02 + RMS gradient = 8.074E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.452458346 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.487 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938351 0.045000 0.045000 0.059890 0.066031 0.077772 + 0.078044 0.082400 0.082405 0.084054 0.084467 0.107856 + 0.107862 0.135093 0.150586 0.160000 0.191062 0.220123 + 0.226659 0.268726 0.283166 0.284099 0.350057 0.350254 + 0.350642 0.351270 0.352654 0.352654 0.353247 0.353274 + 0.354270 0.354421 1.077029 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00048210 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00393597 + Step Taken. Stepsize is 0.158593 + + Maximum Tolerance Cnvgd? + Gradient 0.024437 0.000300 NO + Displacement 0.116163 0.001200 NO + Energy change 0.006348 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187537 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18128350 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543899 + C ( 3) 2.642665 1.563433 + C ( 4) 2.942277 2.642665 1.543899 + H ( 5) 1.086166 2.164584 3.557151 4.021791 + H ( 6) 1.084197 2.173705 2.890866 2.830336 1.757452 + H ( 7) 1.085861 2.201082 2.957401 2.919153 1.754750 1.759869 + H ( 8) 2.090035 1.089390 2.154888 3.297511 2.400431 2.410034 + H ( 9) 2.201361 1.086784 2.184036 3.405900 2.503460 3.087197 + H ( 10) 3.405900 2.184036 1.086784 2.201361 4.220247 3.481501 + H ( 11) 3.297511 2.154888 1.089390 2.090035 4.149034 3.766547 + H ( 12) 2.919153 2.957401 2.201082 1.085861 3.952402 2.409477 + H ( 13) 4.021791 3.557151 2.164584 1.086166 5.097358 3.885646 + H ( 14) 2.830336 2.890866 2.173705 1.084197 3.885646 2.895895 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027795 + H ( 9) 2.607224 1.742421 + H ( 10) 3.919232 2.266393 2.790399 + H ( 11) 3.366708 2.899139 2.266393 1.742421 + H ( 12) 3.069075 3.366708 3.919232 2.607224 3.027795 + H ( 13) 3.952402 4.149034 4.220247 2.503460 2.400431 1.754750 + H ( 14) 2.409477 3.766547 3.481501 3.087197 2.410034 1.759869 + H ( 13) + H ( 14) 1.757452 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000175 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3221607736 1.81e-01 + 2 -155.4300991020 1.09e-02 + 3 -155.4533260786 2.84e-03 + 4 -155.4548275732 3.53e-04 + 5 -155.4548496737 1.87e-05 + 6 -155.4548497501 2.49e-06 + 7 -155.4548497512 4.57e-07 + 8 -155.4548497513 6.84e-08 + 9 -155.4548497513 8.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4548497513 + Total energy in the final basis set = -155.4548497513 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0316 -1.0233 -0.9375 -0.8454 -0.7393 + -0.6064 -0.5812 -0.5398 -0.5013 -0.4995 -0.4854 -0.4239 -0.4211 + -0.4129 + -- Virtual -- + 0.6003 0.6070 0.6208 0.6737 0.7035 0.7187 0.7230 0.7461 + 0.7796 0.7948 0.8009 0.8234 0.8605 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177225 + 2 C -0.098037 + 3 C -0.098037 + 4 C -0.177225 + 5 H 0.057488 + 6 H 0.058858 + 7 H 0.055183 + 8 H 0.049696 + 9 H 0.054037 + 10 H 0.054037 + 11 H 0.049696 + 12 H 0.055183 + 13 H 0.057488 + 14 H 0.058858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8976 XY -0.0734 YY -26.4709 + XZ 0.0000 YZ -0.0000 ZZ -27.0233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6262 XYZ 0.0698 + YYZ -1.5190 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0045 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.6737 XXXY -29.2209 XXYY -56.7754 + XYYY -32.0355 YYYY -66.4330 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.1648 XYZZ -12.3456 YYZZ -32.2051 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.3071 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0029733 0.0080132 -0.0080132 0.0029733 0.0001453 0.0000140 + 2 0.0109829 -0.0252433 0.0252434 -0.0109829 -0.0003261 -0.0002933 + 3 -0.0005101 0.0017035 0.0017030 -0.0005099 -0.0001922 0.0002487 + 7 8 9 10 11 12 + 1 0.0002831 -0.0000237 -0.0023673 0.0023673 0.0000237 -0.0002831 + 2 -0.0000227 0.0027533 0.0029021 -0.0029020 -0.0027534 0.0000227 + 3 -0.0001601 -0.0062207 0.0051310 0.0051310 -0.0062206 -0.0001601 + 13 14 + 1 -0.0001453 -0.0000140 + 2 0.0003261 0.0002933 + 3 -0.0001922 0.0002487 + Max gradient component = 2.524E-02 + RMS gradient = 6.623E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.454849751 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922190 0.032845 0.045000 0.045001 0.066031 0.077772 + 0.077908 0.082400 0.082407 0.084054 0.084616 0.107837 + 0.107856 0.135093 0.137203 0.159973 0.160000 0.197269 + 0.220123 0.242340 0.272687 0.283166 0.297017 0.350057 + 0.350294 0.350642 0.351990 0.352654 0.352659 0.353247 + 0.353382 0.354270 0.357583 1.105012 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000022 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301038 + Step Taken. Stepsize is 0.284815 + + Maximum Tolerance Cnvgd? + Gradient 0.008101 0.000300 NO + Displacement 0.183998 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.237040 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27839580 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541682 + C ( 3) 2.638879 1.561598 + C ( 4) 2.937311 2.638879 1.541682 + H ( 5) 1.086133 2.160617 3.552482 4.017071 + H ( 6) 1.085073 2.174472 2.899169 2.844879 1.757003 + H ( 7) 1.085581 2.196566 2.941683 2.894827 1.757553 1.760506 + H ( 8) 2.123986 1.089552 2.153860 3.317275 2.432061 2.456885 + H ( 9) 2.165941 1.086701 2.189002 3.388684 2.462058 3.064461 + H ( 10) 3.388684 2.189002 1.086701 2.165941 4.211844 3.455691 + H ( 11) 3.317275 2.153860 1.089552 2.123986 4.156613 3.798103 + H ( 12) 2.894827 2.941683 2.196566 1.085581 3.933229 2.403169 + H ( 13) 4.017071 3.552482 2.160617 1.086133 5.092466 3.896008 + H ( 14) 2.844879 2.899169 2.174472 1.085073 3.896008 2.934354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051551 + H ( 9) 2.560407 1.738616 + H ( 10) 3.891873 2.264832 2.841933 + H ( 11) 3.393479 2.862417 2.264832 1.738616 + H ( 12) 3.022970 3.393479 3.891873 2.560407 3.051551 + H ( 13) 3.933229 4.156613 4.211844 2.462058 2.432061 1.757553 + H ( 14) 2.403169 3.798103 3.455691 3.064461 2.456885 1.760506 + H ( 13) + H ( 14) 1.757003 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283588539 1.81e-01 + 2 -155.4321729173 1.09e-02 + 3 -155.4553689570 2.84e-03 + 4 -155.4568649302 3.58e-04 + 5 -155.4568875485 1.86e-05 + 6 -155.4568876236 2.52e-06 + 7 -155.4568876247 4.34e-07 + 8 -155.4568876248 6.13e-08 + 9 -155.4568876248 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4568876248 + Total energy in the final basis set = -155.4568876248 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0315 -11.0314 -1.0239 -0.9378 -0.8453 -0.7394 + -0.6067 -0.5820 -0.5389 -0.5014 -0.4994 -0.4853 -0.4242 -0.4226 + -0.4134 + -- Virtual -- + 0.6010 0.6079 0.6224 0.6756 0.7029 0.7221 0.7237 0.7411 + 0.7814 0.7949 0.8003 0.8248 0.8615 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177423 + 2 C -0.097741 + 3 C -0.097741 + 4 C -0.177423 + 5 H 0.057458 + 6 H 0.057681 + 7 H 0.056425 + 8 H 0.050616 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.050616 + 12 H 0.056425 + 13 H 0.057458 + 14 H 0.057681 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -26.8631 XY -0.1268 YY -26.4919 + XZ 0.0000 YZ -0.0000 ZZ -27.0462 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5876 XYZ 0.1534 + YYZ -1.4247 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.2919 XXXY -29.8091 XXYY -56.7420 + XYYY -32.5136 YYYY -67.0856 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0728 XYZZ -12.2924 YYZZ -32.0753 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007266 0.0038303 -0.0038303 0.0007266 -0.0000577 -0.0006275 + 2 0.0024291 -0.0164697 0.0164697 -0.0024291 0.0001228 0.0002538 + 3 0.0004330 -0.0011175 -0.0011178 0.0004331 0.0002990 0.0006441 + 7 8 9 10 11 12 + 1 0.0001766 -0.0017595 0.0008826 -0.0008826 0.0017595 -0.0001766 + 2 0.0001434 0.0014813 0.0031183 -0.0031182 -0.0014814 -0.0001434 + 3 -0.0007489 -0.0012551 0.0017455 0.0017455 -0.0012550 -0.0007489 + 13 14 + 1 0.0000577 0.0006275 + 2 -0.0001228 -0.0002538 + 3 0.0002990 0.0006441 + Max gradient component = 1.647E-02 + RMS gradient = 3.878E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456887625 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878372 0.018366 0.045000 0.045003 0.077772 0.078121 + 0.082400 0.082415 0.084054 0.084765 0.107856 0.108013 + 0.135093 0.146471 0.159996 0.160000 0.160959 0.213293 + 0.220123 0.252568 0.273331 0.283166 0.296955 0.350057 + 0.350338 0.350642 0.352639 0.352654 0.352780 0.353247 + 0.354055 0.354270 0.357958 1.185194 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001804 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00127408 + Step Taken. Stepsize is 0.239794 + + Maximum Tolerance Cnvgd? + Gradient 0.006877 0.000300 NO + Displacement 0.145769 0.001200 NO + Energy change -0.002038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06142904 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543871 + C ( 3) 2.646220 1.564539 + C ( 4) 2.952270 2.646220 1.543871 + H ( 5) 1.086100 2.164662 3.560444 4.032189 + H ( 6) 1.084747 2.183508 2.926730 2.888514 1.754933 + H ( 7) 1.084978 2.192124 2.931261 2.884964 1.756164 1.759266 + H ( 8) 2.144111 1.088581 2.167094 3.350069 2.454349 2.494531 + H ( 9) 2.148237 1.087525 2.179923 3.369018 2.447275 3.057540 + H ( 10) 3.369018 2.179923 1.087525 2.148237 4.201126 3.441152 + H ( 11) 3.350069 2.167094 1.088581 2.144111 4.180757 3.845067 + H ( 12) 2.884964 2.931261 2.192124 1.084978 3.931246 2.424085 + H ( 13) 4.032189 3.560444 2.164662 1.086100 5.107576 3.933288 + H ( 14) 2.888514 2.926730 2.183508 1.084747 3.933288 3.004330 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061712 + H ( 9) 2.525703 1.740008 + H ( 10) 3.861267 2.262997 2.857454 + H ( 11) 3.424998 2.851565 2.262997 1.740008 + H ( 12) 2.985880 3.424998 3.861267 2.525703 3.061712 + H ( 13) 3.931246 4.180757 4.201126 2.447275 2.454349 1.756164 + H ( 14) 2.424085 3.845067 3.441152 3.057540 2.494531 1.759266 + H ( 13) + H ( 14) 1.754933 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3193808795 1.81e-01 + 2 -155.4329005780 1.09e-02 + 3 -155.4561079600 2.84e-03 + 4 -155.4576078205 3.57e-04 + 5 -155.4576304190 1.89e-05 + 6 -155.4576304955 2.64e-06 + 7 -155.4576304967 4.41e-07 + 8 -155.4576304968 6.16e-08 + 9 -155.4576304968 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4576304968 + Total energy in the final basis set = -155.4576304968 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0315 -11.0314 -1.0227 -0.9377 -0.8452 -0.7399 + -0.6063 -0.5806 -0.5391 -0.5008 -0.4998 -0.4855 -0.4238 -0.4203 + -0.4166 + -- Virtual -- + 0.6054 0.6062 0.6172 0.6759 0.7033 0.7237 0.7291 0.7344 + 0.7807 0.7933 0.7990 0.8242 0.8617 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.097433 + 3 C -0.097433 + 4 C -0.177865 + 5 H 0.057480 + 6 H 0.057040 + 7 H 0.057096 + 8 H 0.051607 + 9 H 0.052075 + 10 H 0.052075 + 11 H 0.051607 + 12 H 0.057096 + 13 H 0.057480 + 14 H 0.057040 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0384 + Tot 0.0384 + Quadrupole Moments (Debye-Ang) + XX -26.8465 XY -0.1287 YY -26.4911 + XZ 0.0000 YZ -0.0000 ZZ -27.0412 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6631 XYZ 0.1999 + YYZ -1.3705 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0426 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.9079 XXXY -31.1571 XXYY -57.1453 + XYYY -33.8156 YYYY -68.5507 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3370 XYZZ -12.4930 YYZZ -32.1326 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009823 0.0009985 -0.0009985 -0.0009823 -0.0000242 0.0001984 + 2 -0.0002663 -0.0040315 0.0040315 0.0002663 0.0001330 -0.0001186 + 3 -0.0004720 0.0002840 0.0002840 -0.0004720 -0.0003222 0.0005283 + 7 8 9 10 11 12 + 1 0.0002803 -0.0007514 0.0008896 -0.0008896 0.0007514 -0.0002803 + 2 0.0004801 0.0002753 0.0012506 -0.0012506 -0.0002753 -0.0004801 + 3 -0.0004219 0.0003170 0.0000868 0.0000868 0.0003170 -0.0004219 + 13 14 + 1 0.0000242 -0.0001984 + 2 -0.0001330 0.0001186 + 3 -0.0003222 0.0005283 + Max gradient component = 4.031E-03 + RMS gradient = 1.038E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457630497 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.001 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.846416 0.015623 0.045000 0.045021 0.066031 0.077772 + 0.078254 0.082400 0.082423 0.084054 0.084572 0.107856 + 0.108071 0.145663 0.160000 0.160000 0.160000 0.160007 + 0.162156 0.215113 0.220123 0.242962 0.273410 0.283166 + 0.308957 0.350057 0.350300 0.352105 0.352654 0.352663 + 0.353247 0.354270 0.354277 0.357738 1.236530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001235 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00020844 + Step Taken. Stepsize is 0.078298 + + Maximum Tolerance Cnvgd? + Gradient 0.005902 0.000300 NO + Displacement 0.046307 0.001200 NO + Energy change -0.000743 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.110668 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36590898 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541782 + C ( 3) 2.635221 1.561272 + C ( 4) 2.925368 2.635221 1.541782 + H ( 5) 1.086154 2.161378 3.550516 4.005855 + H ( 6) 1.085368 2.184678 2.921087 2.867584 1.757095 + H ( 7) 1.085280 2.186344 2.910458 2.844831 1.757190 1.760551 + H ( 8) 2.148087 1.088028 2.170200 3.349761 2.457567 2.504614 + H ( 9) 2.144308 1.087984 2.171587 3.349051 2.443388 3.057190 + H ( 10) 3.349051 2.171587 1.087984 2.144308 4.185438 3.420029 + H ( 11) 3.349761 2.170200 1.088028 2.148087 4.179339 3.847329 + H ( 12) 2.844831 2.910458 2.186344 1.085280 3.892518 2.386158 + H ( 13) 4.005855 3.550516 2.161378 1.086154 5.082228 3.908346 + H ( 14) 2.867584 2.921087 2.184678 1.085368 3.908346 2.992398 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061616 + H ( 9) 2.512721 1.741983 + H ( 10) 3.834638 2.260357 2.856625 + H ( 11) 3.417164 2.850795 2.260357 1.741983 + H ( 12) 2.937922 3.417164 3.834638 2.512721 3.061616 + H ( 13) 3.892518 4.179339 4.185438 2.443388 2.457567 1.757190 + H ( 14) 2.386158 3.847329 3.420029 3.057190 2.504614 1.760551 + H ( 13) + H ( 14) 1.757095 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287642864 1.81e-01 + 2 -155.4330405047 1.09e-02 + 3 -155.4561870484 2.84e-03 + 4 -155.4576798352 3.56e-04 + 5 -155.4577021625 1.85e-05 + 6 -155.4577022369 2.45e-06 + 7 -155.4577022380 4.30e-07 + 8 -155.4577022380 6.05e-08 + 9 -155.4577022380 7.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4577022380 + Total energy in the final basis set = -155.4577022380 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0313 -11.0312 -1.0241 -0.9374 -0.8454 -0.7392 + -0.6073 -0.5818 -0.5387 -0.5017 -0.4987 -0.4860 -0.4238 -0.4194 + -0.4172 + -- Virtual -- + 0.6055 0.6079 0.6194 0.6752 0.7044 0.7211 0.7308 0.7341 + 0.7804 0.7943 0.8010 0.8239 0.8637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177515 + 2 C -0.097580 + 3 C -0.097580 + 4 C -0.177515 + 5 H 0.057272 + 6 H 0.056883 + 7 H 0.057213 + 8 H 0.051938 + 9 H 0.051788 + 10 H 0.051788 + 11 H 0.051938 + 12 H 0.057213 + 13 H 0.057272 + 14 H 0.056883 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0369 + Tot 0.0369 + Quadrupole Moments (Debye-Ang) + XX -26.8844 XY -0.1406 YY -26.4779 + XZ 0.0000 YZ -0.0000 ZZ -27.0554 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6790 XYZ 0.2182 + YYZ -1.3626 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0768 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9579 XXXY -31.0765 XXYY -56.5298 + XYYY -33.6905 YYYY -68.7745 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.8166 XYZZ -12.3774 YYZZ -32.1733 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6764 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003906 -0.0006854 0.0006854 0.0003906 -0.0000093 -0.0003064 + 2 -0.0008546 0.0002990 -0.0002990 0.0008546 -0.0000443 0.0002121 + 3 0.0001915 -0.0005555 -0.0005555 0.0001915 0.0002621 0.0000462 + 7 8 9 10 11 12 + 1 -0.0001230 -0.0003793 0.0001679 -0.0001679 0.0003793 0.0001230 + 2 -0.0001801 -0.0000770 0.0000370 -0.0000370 0.0000770 0.0001801 + 3 -0.0002655 0.0004068 -0.0000856 -0.0000856 0.0004068 -0.0002655 + 13 14 + 1 0.0000093 0.0003064 + 2 0.0000443 -0.0002121 + 3 0.0002621 0.0000462 + Max gradient component = 8.546E-04 + RMS gradient = 3.429E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457702238 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016466 0.044923 0.078604 0.082458 0.083856 0.109092 + 0.143304 0.159942 0.162756 0.201331 0.245597 0.278852 + 0.346436 0.350002 0.351822 0.352668 0.354149 0.427675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003614 + Step Taken. Stepsize is 0.013273 + + Maximum Tolerance Cnvgd? + Gradient 0.002707 0.000300 NO + Displacement 0.008555 0.001200 NO + Energy change -0.000072 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046201 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22263426 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542354 + C ( 3) 2.640815 1.563504 + C ( 4) 2.938942 2.640815 1.542354 + H ( 5) 1.086151 2.162633 3.555697 4.019145 + H ( 6) 1.085155 2.186168 2.928149 2.882804 1.756434 + H ( 7) 1.085008 2.185754 2.915846 2.859807 1.756533 1.760151 + H ( 8) 2.145622 1.087899 2.172719 3.354487 2.455189 2.503561 + H ( 9) 2.144950 1.087953 2.172234 3.353435 2.444798 3.058304 + H ( 10) 3.353435 2.172234 1.087953 2.144950 4.188834 3.427549 + H ( 11) 3.354487 2.172719 1.087899 2.145622 4.183849 3.853144 + H ( 12) 2.859807 2.915846 2.185754 1.085008 3.908053 2.404714 + H ( 13) 4.019145 3.555697 2.162633 1.086151 5.095044 3.924283 + H ( 14) 2.882804 2.928149 2.186168 1.085155 3.924283 3.006228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058950 + H ( 9) 2.512069 1.742077 + H ( 10) 3.839333 2.261633 2.854995 + H ( 11) 3.421561 2.854580 2.261633 1.742077 + H ( 12) 2.953592 3.421561 3.839333 2.512069 3.058950 + H ( 13) 3.908053 4.183849 4.188834 2.444798 2.455189 1.756533 + H ( 14) 2.404714 3.853144 3.427549 3.058304 2.503561 1.760151 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3249456018 1.81e-01 + 2 -155.4330347026 1.09e-02 + 3 -155.4561998310 2.84e-03 + 4 -155.4576953599 3.55e-04 + 5 -155.4577176627 1.87e-05 + 6 -155.4577177380 2.53e-06 + 7 -155.4577177392 4.36e-07 + 8 -155.4577177392 6.12e-08 + 9 -155.4577177392 7.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4577177392 + Total energy in the final basis set = -155.4577177392 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0314 -11.0313 -1.0235 -0.9377 -0.8452 -0.7395 + -0.6070 -0.5812 -0.5391 -0.5012 -0.4993 -0.4858 -0.4238 -0.4192 + -0.4175 + -- Virtual -- + 0.6062 0.6072 0.6174 0.6758 0.7041 0.7223 0.7315 0.7333 + 0.7805 0.7937 0.7999 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177706 + 2 C -0.097524 + 3 C -0.097524 + 4 C -0.177706 + 5 H 0.057382 + 6 H 0.056946 + 7 H 0.057150 + 8 H 0.051906 + 9 H 0.051845 + 10 H 0.051845 + 11 H 0.051906 + 12 H 0.057150 + 13 H 0.057382 + 14 H 0.056946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.8689 XY -0.1299 YY -26.4760 + XZ 0.0000 YZ -0.0000 ZZ -27.0572 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6737 XYZ 0.2126 + YYZ -1.3627 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0731 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.6719 XXXY -31.3376 XXYY -56.8373 + XYYY -33.9724 YYYY -68.9619 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0602 XYZZ -12.4700 YYZZ -32.1614 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.4170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001225 0.0001273 -0.0001273 -0.0001225 0.0000304 0.0000446 + 2 -0.0000825 0.0003582 -0.0003582 0.0000825 -0.0000298 0.0000710 + 3 0.0001076 -0.0001103 -0.0001102 0.0001076 -0.0000024 0.0000249 + 7 8 9 10 11 12 + 1 -0.0000725 0.0000237 0.0000482 -0.0000482 -0.0000237 0.0000725 + 2 0.0000351 -0.0000241 0.0000166 -0.0000166 0.0000241 -0.0000351 + 3 0.0000684 -0.0000402 -0.0000481 -0.0000481 -0.0000402 0.0000684 + 13 14 + 1 -0.0000304 -0.0000446 + 2 0.0000298 -0.0000710 + 3 -0.0000024 0.0000249 + Max gradient component = 3.582E-04 + RMS gradient = 1.020E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457717739 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015901 0.043567 0.078649 0.082461 0.083781 0.109759 + 0.143032 0.160038 0.161957 0.207696 0.247340 0.286987 + 0.348536 0.350436 0.351773 0.352653 0.352654 0.355323 + 0.481198 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000243 + Step Taken. Stepsize is 0.006824 + + Maximum Tolerance Cnvgd? + Gradient 0.000561 0.000300 NO + Displacement 0.004668 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23340945 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542690 + C ( 3) 2.640125 1.563062 + C ( 4) 2.936777 2.640125 1.542690 + H ( 5) 1.086121 2.162956 3.555141 4.017042 + H ( 6) 1.085091 2.186329 2.926665 2.879157 1.756327 + H ( 7) 1.085066 2.186579 2.916267 2.858896 1.756375 1.759948 + H ( 8) 2.145830 1.087962 2.172069 3.353341 2.455313 2.503669 + H ( 9) 2.145991 1.087949 2.172187 3.353596 2.446245 3.058992 + H ( 10) 3.353596 2.172187 1.087949 2.145991 4.188823 3.427345 + H ( 11) 3.353341 2.172069 1.087962 2.145830 4.183249 3.851308 + H ( 12) 2.858896 2.916267 2.186579 1.085066 3.906666 2.402015 + H ( 13) 4.017042 3.555141 2.162956 1.086121 5.093050 3.920859 + H ( 14) 2.879157 2.926665 2.186329 1.085091 3.920859 3.001134 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059537 + H ( 9) 2.513660 1.742058 + H ( 10) 3.840386 2.261262 2.854434 + H ( 11) 3.420975 2.854530 2.261262 1.742058 + H ( 12) 2.954143 3.420975 3.840386 2.513660 3.059537 + H ( 13) 3.906666 4.183249 4.188823 2.446245 2.455313 1.756375 + H ( 14) 2.402015 3.851308 3.427345 3.058992 2.503669 1.759948 + H ( 13) + H ( 14) 1.756327 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3245926144 1.81e-01 + 2 -155.4330352047 1.09e-02 + 3 -155.4562009931 2.84e-03 + 4 -155.4576965963 3.56e-04 + 5 -155.4577189318 1.87e-05 + 6 -155.4577190071 2.53e-06 + 7 -155.4577190083 4.35e-07 + 8 -155.4577190083 6.11e-08 + 9 -155.4577190083 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4577190083 + Total energy in the final basis set = -155.4577190083 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0373 -11.0313 -11.0313 -1.0235 -0.9375 -0.8453 -0.7395 + -0.6070 -0.5812 -0.5389 -0.5013 -0.4992 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6178 0.6756 0.7042 0.7223 0.7313 0.7332 + 0.7804 0.7937 0.8001 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177701 + 2 C -0.097510 + 3 C -0.097510 + 4 C -0.177701 + 5 H 0.057352 + 6 H 0.056976 + 7 H 0.057123 + 8 H 0.051888 + 9 H 0.051872 + 10 H 0.051872 + 11 H 0.051888 + 12 H 0.057123 + 13 H 0.057352 + 14 H 0.056976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8727 XY -0.1310 YY -26.4770 + XZ 0.0000 YZ -0.0000 ZZ -27.0529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6812 XYZ 0.2105 + YYZ -1.3651 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0799 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.4600 XXXY -31.2569 XXYY -56.7828 + XYYY -33.8935 YYYY -68.8874 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0291 XYZZ -12.4490 YYZZ -32.1691 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5220 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000250 -0.0000589 0.0000589 -0.0000250 0.0000007 0.0000669 + 2 0.0000228 -0.0000167 0.0000167 -0.0000228 -0.0000496 0.0000138 + 3 -0.0000861 0.0000868 0.0000868 -0.0000861 -0.0000242 0.0000124 + 7 8 9 10 11 12 + 1 -0.0000352 -0.0000504 0.0000164 -0.0000164 0.0000504 0.0000352 + 2 0.0000349 0.0000110 0.0000449 -0.0000449 -0.0000110 -0.0000349 + 3 -0.0000387 0.0000042 0.0000457 0.0000457 0.0000042 -0.0000387 + 13 14 + 1 -0.0000007 -0.0000669 + 2 0.0000496 -0.0000138 + 3 -0.0000242 0.0000124 + Max gradient component = 8.680E-05 + RMS gradient = 4.294E-05 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719008 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015404 0.032547 0.078407 0.082449 0.083779 0.111858 + 0.143040 0.160939 0.168618 0.204822 0.247284 0.338146 + 0.348878 0.351143 0.351979 0.353221 0.379817 0.477877 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000078 + Step Taken. Stepsize is 0.004584 + + Maximum Tolerance Cnvgd? + Gradient 0.000166 0.000300 YES + Displacement 0.003086 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.24490873 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489122 1.81e-01 + 2 -155.4330381037 1.09e-02 + 3 -155.4562019192 2.84e-03 + 4 -155.4576972401 3.56e-04 + 5 -155.4577195685 1.87e-05 + 6 -155.4577196437 2.52e-06 + 7 -155.4577196448 4.35e-07 + 8 -155.4577196449 6.11e-08 + 9 -155.4577196449 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4577196449 + Total energy in the final basis set = -155.4577196449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719645 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006451 0.017532 0.079664 0.082697 0.083787 0.114343 + 0.143027 0.161272 0.172490 0.212359 0.249650 0.348577 + 0.349055 0.351082 0.351917 0.355229 0.412921 0.625613 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000237 + Step Taken. Stepsize is 0.018727 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.012542 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Final energy is -155.457719644871 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087947 +H 1 1.087965 2 106.383104 +C 1 1.542526 2 108.084575 3 115.842488 0 +H 4 1.085091 1 111.441278 2 62.712895 0 +H 4 1.085107 1 111.409198 2 -176.087876 0 +H 4 1.086137 1 109.500228 2 -56.696606 0 +C 1 1.563011 2 108.731843 3 -116.922930 0 +H 8 1.087947 1 108.731843 2 115.373653 0 +H 8 1.087965 1 108.712351 2 -0.050559 0 +C 8 1.542526 1 116.425487 2 -122.313186 0 +H 11 1.085091 8 111.441278 1 -59.938641 0 +H 11 1.085107 8 111.409198 1 61.260588 0 +H 11 1.086137 8 109.500228 1 -179.348141 0 +$end + +PES scan, value: 0.0000 energy: -155.4577196449 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489294 1.81e-01 + 2 -155.4330381209 1.09e-02 + 3 -155.4562019364 2.84e-03 + 4 -155.4576972573 3.56e-04 + 5 -155.4577195857 1.87e-05 + 6 -155.4577196608 2.52e-06 + 7 -155.4577196620 4.35e-07 + 8 -155.4577196621 6.11e-08 + 9 -155.4577196621 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4577196621 + Total energy in the final basis set = -155.4577196621 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719662 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052694 0.065867 0.077710 + 0.077710 0.082327 0.082327 0.084093 0.084093 0.108181 + 0.108181 0.124738 0.135306 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220144 0.220144 0.265740 + 0.282964 0.282964 0.350489 0.350489 0.350509 0.350509 + 0.352629 0.352629 0.353842 0.353842 0.353861 0.353861 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03462956 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03175060 + Step Taken. Stepsize is 0.253375 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.780103 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21097516 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542524 + C ( 3) 2.638241 1.563144 + C ( 4) 2.951344 2.638241 1.542524 + H ( 5) 1.086137 2.162778 3.553588 4.027830 + H ( 6) 1.085112 2.186104 2.902552 2.963619 1.756436 + H ( 7) 1.085067 2.186349 2.935572 2.814348 1.756431 1.760047 + H ( 8) 2.070066 1.087951 2.172467 3.394684 2.375762 2.407930 + H ( 9) 2.216870 1.087942 2.168111 3.301384 2.523195 3.108751 + H ( 10) 3.301384 2.168111 1.087942 2.216870 4.137648 3.326717 + H ( 11) 3.394684 2.172467 1.087951 2.070066 4.223751 3.862705 + H ( 12) 2.814348 2.935572 2.186349 1.085067 3.880725 2.444431 + H ( 13) 4.027830 3.553588 2.162778 1.086137 5.101529 3.977508 + H ( 14) 2.963619 2.902552 2.186104 1.085112 3.977508 3.209758 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002878 + H ( 9) 2.605300 1.743970 + H ( 10) 3.816204 2.256053 2.846542 + H ( 11) 3.509652 2.856491 2.256053 1.743970 + H ( 12) 2.774016 3.509652 3.816204 2.605300 3.002878 + H ( 13) 3.880725 4.223751 4.137648 2.523195 2.375762 1.756431 + H ( 14) 2.444431 3.862705 3.326717 3.108751 2.407930 1.760047 + H ( 13) + H ( 14) 1.756436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3271394191 1.81e-01 + 2 -155.4287377302 1.09e-02 + 3 -155.4519072292 2.84e-03 + 4 -155.4534057268 3.51e-04 + 5 -155.4534275522 1.89e-05 + 6 -155.4534276300 2.55e-06 + 7 -155.4534276312 4.83e-07 + 8 -155.4534276313 7.42e-08 + 9 -155.4534276313 8.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4534276313 + Total energy in the final basis set = -155.4534276313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0316 -11.0315 -1.0237 -0.9381 -0.8448 -0.7392 + -0.6071 -0.5811 -0.5398 -0.5014 -0.4999 -0.4867 -0.4201 -0.4200 + -0.4152 + -- Virtual -- + 0.6035 0.6044 0.6180 0.6694 0.7090 0.7254 0.7256 0.7409 + 0.7791 0.7941 0.7985 0.8237 0.8641 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177185 + 2 C -0.098504 + 3 C -0.098504 + 4 C -0.177185 + 5 H 0.057384 + 6 H 0.058392 + 7 H 0.055504 + 8 H 0.050443 + 9 H 0.053967 + 10 H 0.053967 + 11 H 0.050443 + 12 H 0.055504 + 13 H 0.057384 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0462 + Tot 0.0462 + Quadrupole Moments (Debye-Ang) + XX -26.9276 XY -0.0140 YY -26.3777 + XZ 0.0000 YZ -0.0000 ZZ -27.0767 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5884 XYZ 0.1013 + YYZ -1.3358 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9957 XXXY -33.3448 XXYY -57.1243 + XYYY -35.9650 YYYY -71.9685 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5276 XYZZ -13.3806 YYZZ -32.7291 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040698 0.0058581 -0.0058581 0.0040698 -0.0000016 0.0014653 + 2 0.0157105 -0.0203610 0.0203610 -0.0157105 -0.0000811 0.0001069 + 3 0.0024999 -0.0013703 -0.0013707 0.0025002 0.0000605 -0.0019558 + 7 8 9 10 11 12 + 1 -0.0010241 0.0043639 -0.0060619 0.0060619 -0.0043639 0.0010241 + 2 -0.0008130 0.0039950 0.0007487 -0.0007485 -0.0039952 0.0008131 + 3 0.0020659 -0.0103204 0.0090203 0.0090203 -0.0103203 0.0020659 + 13 14 + 1 0.0000016 -0.0014653 + 2 0.0000811 -0.0001069 + 3 0.0000605 -0.0019558 + Max gradient component = 2.036E-02 + RMS gradient = 6.875E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453427631 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.517 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939285 0.044998 0.045000 0.059968 0.065867 0.077710 + 0.077730 0.082327 0.082331 0.084093 0.084499 0.108181 + 0.108182 0.135306 0.151085 0.160000 0.195617 0.220144 + 0.222532 0.265782 0.282964 0.283224 0.350489 0.350499 + 0.350509 0.351316 0.352629 0.352629 0.353842 0.353845 + 0.353861 0.354041 1.075530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00044361 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00385080 + Step Taken. Stepsize is 0.158029 + + Maximum Tolerance Cnvgd? + Gradient 0.023163 0.000300 NO + Displacement 0.115322 0.001200 NO + Energy change 0.004292 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.163127 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21991074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543429 + C ( 3) 2.636388 1.562765 + C ( 4) 2.945545 2.636388 1.543429 + H ( 5) 1.086149 2.164031 3.552497 4.022598 + H ( 6) 1.084861 2.174447 2.883876 2.948628 1.757968 + H ( 7) 1.085575 2.199257 2.948305 2.816896 1.755210 1.760122 + H ( 8) 2.097824 1.089006 2.156213 3.391655 2.406346 2.423492 + H ( 9) 2.194523 1.086899 2.186528 3.303714 2.497987 3.083786 + H ( 10) 3.303714 2.186528 1.086899 2.194523 4.145928 3.300419 + H ( 11) 3.391655 2.156213 1.089006 2.097824 4.217040 3.847500 + H ( 12) 2.816896 2.948305 2.199257 1.085575 3.882419 2.440610 + H ( 13) 4.022598 3.552497 2.164031 1.086149 5.096881 3.962812 + H ( 14) 2.948628 2.883876 2.174447 1.084861 3.962812 3.197949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.032534 + H ( 9) 2.594647 1.741721 + H ( 10) 3.824691 2.260447 2.895682 + H ( 11) 3.533803 2.808818 2.260447 1.741721 + H ( 12) 2.770896 3.533803 3.824691 2.594647 3.032534 + H ( 13) 3.882419 4.217040 4.145928 2.497987 2.406346 1.755210 + H ( 14) 2.440610 3.847500 3.300419 3.083786 2.423492 1.760122 + H ( 13) + H ( 14) 1.757968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000166 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3235830153 1.81e-01 + 2 -155.4311582358 1.09e-02 + 3 -155.4543393130 2.84e-03 + 4 -155.4558378151 3.54e-04 + 5 -155.4558599846 1.87e-05 + 6 -155.4558600599 2.52e-06 + 7 -155.4558600611 4.37e-07 + 8 -155.4558600611 6.17e-08 + 9 -155.4558600611 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.46s wall 0.00s + SCF energy in the final basis set = -155.4558600611 + Total energy in the final basis set = -155.4558600611 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0314 -11.0313 -1.0236 -0.9375 -0.8450 -0.7396 + -0.6068 -0.5810 -0.5396 -0.5007 -0.4996 -0.4853 -0.4219 -0.4208 + -0.4163 + -- Virtual -- + 0.6042 0.6062 0.6197 0.6744 0.7028 0.7225 0.7249 0.7430 + 0.7794 0.7924 0.7986 0.8233 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177380 + 2 C -0.097905 + 3 C -0.097905 + 4 C -0.177380 + 5 H 0.057251 + 6 H 0.057623 + 7 H 0.056257 + 8 H 0.050778 + 9 H 0.053375 + 10 H 0.053375 + 11 H 0.050778 + 12 H 0.056257 + 13 H 0.057251 + 14 H 0.057623 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.8944 XY -0.0969 YY -26.4443 + XZ 0.0000 YZ -0.0000 ZZ -27.0532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6263 XYZ 0.1637 + YYZ -1.2744 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0382 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.7024 XXXY -32.9526 XXYY -57.1227 + XYYY -35.4715 YYYY -71.3720 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4934 XYZZ -13.1597 YYZZ -32.7248 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.4233 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020253 0.0049876 -0.0049876 0.0020253 0.0000797 -0.0000272 + 2 0.0080413 -0.0204631 0.0204631 -0.0080413 -0.0003709 -0.0001931 + 3 0.0006706 -0.0005783 -0.0005787 0.0006707 -0.0000185 0.0001413 + 7 8 9 10 11 12 + 1 0.0002849 0.0001577 -0.0017357 0.0017357 -0.0001577 -0.0002849 + 2 -0.0000800 0.0035193 0.0026288 -0.0026287 -0.0035194 0.0000800 + 3 -0.0002738 -0.0057350 0.0057939 0.0057939 -0.0057349 -0.0002738 + 13 14 + 1 -0.0000797 0.0000272 + 2 0.0003709 0.0001931 + 3 -0.0000185 0.0001413 + Max gradient component = 2.046E-02 + RMS gradient = 5.356E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455860061 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922761 0.031824 0.045000 0.045007 0.065867 0.077708 + 0.077710 0.082323 0.082327 0.084093 0.084654 0.108181 + 0.108181 0.135306 0.139581 0.159988 0.160000 0.209962 + 0.220144 0.240261 0.265729 0.282964 0.286244 0.350489 + 0.350498 0.350509 0.352034 0.352629 0.352629 0.353842 + 0.353847 0.353861 0.356492 1.103331 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00313632 + Step Taken. Stepsize is 0.295456 + + Maximum Tolerance Cnvgd? + Gradient 0.008041 0.000300 NO + Displacement 0.187230 0.001200 NO + Energy change -0.002432 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20267859 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542243 + C ( 3) 2.637727 1.561917 + C ( 4) 2.953814 2.637727 1.542243 + H ( 5) 1.086178 2.163963 3.553894 4.029374 + H ( 6) 1.085378 2.175107 2.897049 2.976761 1.756684 + H ( 7) 1.084989 2.194522 2.936619 2.806534 1.757336 1.760181 + H ( 8) 2.132960 1.089194 2.154588 3.410606 2.442918 2.470921 + H ( 9) 2.158726 1.086825 2.188899 3.283737 2.460842 3.060008 + H ( 10) 3.283737 2.188899 1.086825 2.158726 4.137550 3.273433 + H ( 11) 3.410606 2.154588 1.089194 2.132960 4.226348 3.873384 + H ( 12) 2.806534 2.936619 2.194522 1.084989 3.874937 2.454787 + H ( 13) 4.029374 3.553894 2.163963 1.086178 5.102783 3.984852 + H ( 14) 2.976761 2.897049 2.175107 1.085378 3.984852 3.246260 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056194 + H ( 9) 2.545313 1.740010 + H ( 10) 3.789739 2.269079 2.936466 + H ( 11) 3.561307 2.761542 2.269079 1.740010 + H ( 12) 2.735832 3.561307 3.789739 2.545313 3.056194 + H ( 13) 3.874937 4.226348 4.137550 2.460842 2.442918 1.757336 + H ( 14) 2.454787 3.873384 3.273433 3.060008 2.470921 1.760181 + H ( 13) + H ( 14) 1.756684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3264599220 1.81e-01 + 2 -155.4332889704 1.09e-02 + 3 -155.4564739171 2.84e-03 + 4 -155.4579696575 3.56e-04 + 5 -155.4579920722 1.87e-05 + 6 -155.4579921478 2.60e-06 + 7 -155.4579921490 4.37e-07 + 8 -155.4579921491 6.21e-08 + 9 -155.4579921491 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.53s wall 1.00s + SCF energy in the final basis set = -155.4579921491 + Total energy in the final basis set = -155.4579921491 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0238 -0.9378 -0.8450 -0.7399 + -0.6062 -0.5814 -0.5401 -0.5011 -0.5000 -0.4842 -0.4234 -0.4217 + -0.4163 + -- Virtual -- + 0.6057 0.6087 0.6195 0.6774 0.6996 0.7255 0.7283 0.7380 + 0.7813 0.7937 0.7970 0.8225 0.8603 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177853 + 2 C -0.097379 + 3 C -0.097379 + 4 C -0.177853 + 5 H 0.057403 + 6 H 0.056482 + 7 H 0.057517 + 8 H 0.051631 + 9 H 0.052199 + 10 H 0.052199 + 11 H 0.051631 + 12 H 0.057517 + 13 H 0.057403 + 14 H 0.056482 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -26.8581 XY -0.1404 YY -26.4976 + XZ 0.0000 YZ -0.0000 ZZ -27.0439 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6594 XYZ 0.2511 + YYZ -1.2480 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0003 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.6038 XXXY -33.7247 XXYY -57.3638 + XYYY -36.2095 YYYY -72.2793 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5745 XYZZ -13.1152 YYZZ -32.7711 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8506 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006947 0.0018017 -0.0018018 -0.0006947 0.0000595 -0.0003948 + 2 -0.0005388 -0.0104564 0.0104564 0.0005388 0.0001490 0.0000702 + 3 0.0001381 -0.0011255 -0.0011257 0.0001381 -0.0000366 0.0008928 + 7 8 9 10 11 12 + 1 0.0002337 -0.0015522 0.0012280 -0.0012280 0.0015522 -0.0002337 + 2 0.0004196 0.0017987 0.0028626 -0.0028626 -0.0017987 -0.0004196 + 3 -0.0005659 -0.0011734 0.0018705 0.0018706 -0.0011734 -0.0005659 + 13 14 + 1 -0.0000595 0.0003948 + 2 -0.0001490 -0.0000702 + 3 -0.0000366 0.0008928 + Max gradient component = 1.046E-02 + RMS gradient = 2.549E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457992149 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879768 0.018431 0.045014 0.065867 0.077710 0.078077 + 0.082327 0.082335 0.084093 0.084820 0.108181 0.108429 + 0.135306 0.146152 0.160000 0.160000 0.160222 0.220144 + 0.221649 0.252428 0.266241 0.282964 0.286429 0.350489 + 0.350498 0.350509 0.352620 0.352629 0.353144 0.353842 + 0.353860 0.353861 0.357472 1.182532 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00124982 + Step Taken. Stepsize is 0.237122 + + Maximum Tolerance Cnvgd? + Gradient 0.006865 0.000300 NO + Displacement 0.147242 0.001200 NO + Energy change -0.002132 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216016 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39179048 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542730 + C ( 3) 2.629814 1.559126 + C ( 4) 2.931712 2.629814 1.542730 + H ( 5) 1.085993 2.163702 3.547242 4.005251 + H ( 6) 1.085687 2.183139 2.907197 2.979228 1.756464 + H ( 7) 1.085044 2.189181 2.910409 2.756369 1.757556 1.759652 + H ( 8) 2.155504 1.088390 2.162403 3.425590 2.465966 2.511221 + H ( 9) 2.143270 1.087929 2.175817 3.246953 2.446809 3.055133 + H ( 10) 3.246953 2.175817 1.087929 2.143270 4.112589 3.238883 + H ( 11) 3.425590 2.162403 1.088390 2.155504 4.236820 3.896945 + H ( 12) 2.756369 2.910409 2.189181 1.085044 3.826443 2.430141 + H ( 13) 4.005251 3.547242 2.163702 1.085993 5.078453 3.976171 + H ( 14) 2.979228 2.907197 2.183139 1.085687 3.976171 3.273029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068520 + H ( 9) 2.512632 1.741985 + H ( 10) 3.737386 2.275078 2.944928 + H ( 11) 3.572350 2.743067 2.275078 1.741985 + H ( 12) 2.656927 3.572350 3.737386 2.512632 3.068520 + H ( 13) 3.826443 4.236820 4.112589 2.446809 2.465966 1.757556 + H ( 14) 2.430141 3.896945 3.238883 3.055133 2.511221 1.759652 + H ( 13) + H ( 14) 1.756464 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283268342 1.81e-01 + 2 -155.4340249158 1.09e-02 + 3 -155.4571940470 2.84e-03 + 4 -155.4586867279 3.55e-04 + 5 -155.4587089974 1.86e-05 + 6 -155.4587090721 2.47e-06 + 7 -155.4587090732 4.33e-07 + 8 -155.4587090732 6.28e-08 + 9 -155.4587090732 7.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.50s wall 0.00s + SCF energy in the final basis set = -155.4587090732 + Total energy in the final basis set = -155.4587090732 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0312 -11.0312 -1.0244 -0.9369 -0.8456 -0.7397 + -0.6060 -0.5824 -0.5396 -0.5020 -0.4989 -0.4840 -0.4242 -0.4196 + -0.4183 + -- Virtual -- + 0.6077 0.6106 0.6203 0.6764 0.6987 0.7249 0.7322 0.7350 + 0.7807 0.7950 0.7975 0.8211 0.8590 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177857 + 2 C -0.097133 + 3 C -0.097133 + 4 C -0.177857 + 5 H 0.057248 + 6 H 0.055887 + 7 H 0.058254 + 8 H 0.052442 + 9 H 0.051160 + 10 H 0.051160 + 11 H 0.052442 + 12 H 0.058254 + 13 H 0.057248 + 14 H 0.055887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -26.8901 XY -0.1529 YY -26.5170 + XZ 0.0000 YZ -0.0000 ZZ -27.0194 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7675 XYZ 0.3087 + YYZ -1.2806 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -260.4388 XXXY -34.2126 XXYY -56.8903 + XYYY -36.6650 YYYY -73.3010 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.0867 XYZZ -12.9777 YYZZ -32.9988 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.3352 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004102 -0.0012269 0.0012269 -0.0004102 -0.0001593 -0.0002185 + 2 -0.0036031 0.0012816 -0.0012816 0.0036031 0.0000358 0.0000841 + 3 -0.0008273 0.0002778 0.0002779 -0.0008274 0.0001093 0.0002981 + 7 8 9 10 11 12 + 1 -0.0000994 -0.0011999 0.0008346 -0.0008346 0.0011999 0.0000994 + 2 0.0001303 0.0002106 0.0009931 -0.0009931 -0.0002106 -0.0001303 + 3 -0.0007864 0.0006167 0.0003118 0.0003118 0.0006167 -0.0007864 + 13 14 + 1 0.0001593 0.0002185 + 2 -0.0000358 -0.0000841 + 3 0.0001093 0.0002981 + Max gradient component = 3.603E-03 + RMS gradient = 1.013E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458709073 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.999 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847171 0.016023 0.045105 0.065867 0.077710 0.078164 + 0.082327 0.082347 0.084093 0.084597 0.108181 0.109177 + 0.145552 0.160000 0.160000 0.160004 0.160560 0.220144 + 0.227785 0.243053 0.275002 0.282964 0.287015 0.350489 + 0.350509 0.350548 0.352375 0.352629 0.352870 0.353842 + 0.353861 0.354315 0.355679 1.233292 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001301 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019883 + Step Taken. Stepsize is 0.070250 + + Maximum Tolerance Cnvgd? + Gradient 0.006006 0.000300 NO + Displacement 0.044259 0.001200 NO + Energy change -0.000717 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.098107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18275161 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542299 + C ( 3) 2.639179 1.562932 + C ( 4) 2.956675 2.639179 1.542299 + H ( 5) 1.086207 2.164276 3.555577 4.028881 + H ( 6) 1.085583 2.185590 2.924128 3.013566 1.756618 + H ( 7) 1.084470 2.184462 2.913396 2.777239 1.756415 1.760099 + H ( 8) 2.155016 1.087835 2.170666 3.439920 2.464859 2.517358 + H ( 9) 2.137013 1.088241 2.171908 3.243513 2.441793 3.052644 + H ( 10) 3.243513 2.171908 1.088241 2.137013 4.110691 3.240763 + H ( 11) 3.439920 2.170666 1.087835 2.155016 4.248129 3.915708 + H ( 12) 2.777239 2.913396 2.184462 1.084470 3.849579 2.463967 + H ( 13) 4.028881 3.555577 2.164276 1.086207 5.100835 4.008747 + H ( 14) 3.013566 2.924128 2.185590 1.085583 4.008747 3.311834 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064583 + H ( 9) 2.497407 1.743352 + H ( 10) 3.730067 2.279012 2.943563 + H ( 11) 3.584687 2.746264 2.279012 1.743352 + H ( 12) 2.672736 3.584687 3.730067 2.497407 3.064583 + H ( 13) 3.849579 4.248129 4.110691 2.441793 2.464859 1.756415 + H ( 14) 2.463967 3.915708 3.240763 3.052644 2.517358 1.760099 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000161 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3251090472 1.81e-01 + 2 -155.4340621900 1.09e-02 + 3 -155.4572576029 2.84e-03 + 4 -155.4587533105 3.53e-04 + 5 -155.4587754001 1.87e-05 + 6 -155.4587754757 2.54e-06 + 7 -155.4587754769 4.39e-07 + 8 -155.4587754770 6.34e-08 + 9 -155.4587754770 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.51s wall 0.00s + SCF energy in the final basis set = -155.4587754770 + Total energy in the final basis set = -155.4587754770 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0314 -11.0313 -1.0237 -0.9378 -0.8450 -0.7399 + -0.6058 -0.5817 -0.5406 -0.5010 -0.5000 -0.4836 -0.4243 -0.4204 + -0.4175 + -- Virtual -- + 0.6083 0.6100 0.6179 0.6778 0.6983 0.7263 0.7306 0.7378 + 0.7811 0.7944 0.7957 0.8205 0.8574 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178090 + 2 C -0.097060 + 3 C -0.097060 + 4 C -0.178090 + 5 H 0.057498 + 6 H 0.055859 + 7 H 0.058310 + 8 H 0.052668 + 9 H 0.050815 + 10 H 0.050815 + 11 H 0.052668 + 12 H 0.058310 + 13 H 0.057498 + 14 H 0.055859 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8594 XY -0.1359 YY -26.5116 + XZ 0.0000 YZ -0.0000 ZZ -27.0390 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7685 XYZ 0.3356 + YYZ -1.2791 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0549 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.9317 XXXY -35.0701 XXYY -57.4791 + XYYY -37.5501 YYYY -74.1883 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4450 XYZZ -13.1979 YYZZ -33.0116 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.5732 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013849 -0.0004343 0.0004343 -0.0013849 0.0001375 0.0000725 + 2 -0.0034129 0.0060451 -0.0060451 0.0034129 -0.0000195 0.0000273 + 3 -0.0003273 0.0004778 0.0004779 -0.0003273 -0.0002070 0.0003236 + 7 8 9 10 11 12 + 1 0.0000434 -0.0001181 0.0003512 -0.0003512 0.0001181 -0.0000434 + 2 0.0002773 -0.0000100 0.0002043 -0.0002043 0.0000100 -0.0002773 + 3 0.0000989 0.0000416 -0.0004078 -0.0004078 0.0000416 0.0000989 + 13 14 + 1 -0.0001375 -0.0000725 + 2 0.0000195 -0.0000273 + 3 -0.0002070 0.0003236 + Max gradient component = 6.045E-03 + RMS gradient = 1.562E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458775477 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016700 0.044654 0.078170 0.082249 0.083809 0.110127 + 0.143337 0.160078 0.161234 0.205185 0.247778 0.283866 + 0.345987 0.350833 0.351457 0.352884 0.354442 0.410812 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003667 + Step Taken. Stepsize is 0.013354 + + Maximum Tolerance Cnvgd? + Gradient 0.002704 0.000300 NO + Displacement 0.009042 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043137 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31615593 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542084 + C ( 3) 2.633746 1.560349 + C ( 4) 2.943772 2.633746 1.542084 + H ( 5) 1.086125 2.163029 3.550194 4.016147 + H ( 6) 1.085713 2.186710 2.919146 2.999853 1.756974 + H ( 7) 1.084721 2.183790 2.907570 2.763013 1.756803 1.760240 + H ( 8) 2.154838 1.087825 2.169436 3.435862 2.463464 2.518951 + H ( 9) 2.139455 1.088359 2.169211 3.238643 2.444005 3.055444 + H ( 10) 3.238643 2.169211 1.088359 2.139455 4.105469 3.236364 + H ( 11) 3.435862 2.169436 1.087825 2.154838 4.244732 3.911756 + H ( 12) 2.763013 2.907570 2.183790 1.084721 3.834762 2.446779 + H ( 13) 4.016147 3.550194 2.163029 1.086125 5.088402 3.994545 + H ( 14) 2.999853 2.919146 2.186710 1.085713 3.994545 3.297797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064172 + H ( 9) 2.498621 1.743327 + H ( 10) 3.725443 2.276844 2.940247 + H ( 11) 3.578596 2.747265 2.276844 1.743327 + H ( 12) 2.659875 3.578596 3.725443 2.498621 3.064172 + H ( 13) 3.834762 4.244732 4.105469 2.444005 2.463464 1.756803 + H ( 14) 2.446779 3.911756 3.236364 3.055444 2.518951 1.760240 + H ( 13) + H ( 14) 1.756974 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287553683 1.81e-01 + 2 -155.4341005785 1.09e-02 + 3 -155.4572778833 2.84e-03 + 4 -155.4587709821 3.54e-04 + 5 -155.4587931103 1.86e-05 + 6 -155.4587931851 2.48e-06 + 7 -155.4587931862 4.33e-07 + 8 -155.4587931862 6.25e-08 + 9 -155.4587931862 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4587931862 + Total energy in the final basis set = -155.4587931862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0243 -0.9375 -0.8453 -0.7397 + -0.6061 -0.5822 -0.5402 -0.5014 -0.4995 -0.4839 -0.4242 -0.4206 + -0.4174 + -- Virtual -- + 0.6079 0.6104 0.6199 0.6771 0.6987 0.7255 0.7305 0.7379 + 0.7808 0.7952 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177945 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177945 + 5 H 0.057389 + 6 H 0.055903 + 7 H 0.058270 + 8 H 0.052637 + 9 H 0.050864 + 10 H 0.050864 + 11 H 0.052637 + 12 H 0.058270 + 13 H 0.057389 + 14 H 0.055903 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.8804 XY -0.1388 YY -26.5070 + XZ 0.0000 YZ -0.0000 ZZ -27.0358 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7707 XYZ 0.3310 + YYZ -1.2868 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3364 XXXY -34.7963 XXYY -57.1604 + XYYY -37.2717 YYYY -74.0130 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2136 XYZZ -13.1040 YYZZ -33.0140 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8667 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005991 -0.0014089 0.0014089 -0.0005991 0.0000224 0.0000504 + 2 -0.0029235 0.0055789 -0.0055789 0.0029235 -0.0000951 0.0001034 + 3 -0.0003419 0.0002685 0.0002686 -0.0003419 0.0000378 0.0000225 + 7 8 9 10 11 12 + 1 -0.0001340 -0.0001139 0.0000116 -0.0000116 0.0001139 0.0001340 + 2 0.0000016 0.0000050 -0.0000058 0.0000058 -0.0000050 -0.0000016 + 3 -0.0000155 0.0000217 0.0000068 0.0000068 0.0000217 -0.0000155 + 13 14 + 1 -0.0000224 -0.0000504 + 2 0.0000951 -0.0001034 + 3 0.0000378 0.0000225 + Max gradient component = 5.579E-03 + RMS gradient = 1.419E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458793186 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016269 0.040093 0.078400 0.082263 0.083838 0.110929 + 0.143226 0.160234 0.161744 0.208853 0.246733 0.286126 + 0.348463 0.350903 0.351608 0.352767 0.355040 0.466117 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000309 + Step Taken. Stepsize is 0.009108 + + Maximum Tolerance Cnvgd? + Gradient 0.000364 0.000300 NO + Displacement 0.007200 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010330 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30017069 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542335 + C ( 3) 2.634175 1.560706 + C ( 4) 2.944061 2.634175 1.542335 + H ( 5) 1.086102 2.163395 3.550751 4.016663 + H ( 6) 1.085651 2.186807 2.918455 2.998201 1.756844 + H ( 7) 1.084729 2.184325 2.909216 2.765158 1.756606 1.760081 + H ( 8) 2.154416 1.087836 2.169720 3.435911 2.462615 2.518783 + H ( 9) 2.140163 1.088343 2.169963 3.239989 2.445358 3.055892 + H ( 10) 3.239989 2.169963 1.088343 2.140163 4.106342 3.237256 + H ( 11) 3.435911 2.169720 1.087836 2.154416 4.245417 3.910881 + H ( 12) 2.765158 2.909216 2.184325 1.084729 3.836670 2.446593 + H ( 13) 4.016663 3.550751 2.163395 1.086102 5.089043 3.993685 + H ( 14) 2.998201 2.918455 2.186807 1.085651 3.993685 3.294033 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064091 + H ( 9) 2.499436 1.743168 + H ( 10) 3.727986 2.277417 2.940522 + H ( 11) 3.579174 2.748488 2.277417 1.743168 + H ( 12) 2.664411 3.579174 3.727986 2.499436 3.064091 + H ( 13) 3.836670 4.245417 4.106342 2.445358 2.462615 1.756606 + H ( 14) 2.446593 3.910881 3.237256 3.055892 2.518783 1.760081 + H ( 13) + H ( 14) 1.756844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276883507 1.81e-01 + 2 -155.4340988455 1.09e-02 + 3 -155.4572796139 2.84e-03 + 4 -155.4587733032 3.54e-04 + 5 -155.4587954555 1.86e-05 + 6 -155.4587955304 2.49e-06 + 7 -155.4587955316 4.34e-07 + 8 -155.4587955316 6.24e-08 + 9 -155.4587955316 7.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.62s wall 0.00s + SCF energy in the final basis set = -155.4587955316 + Total energy in the final basis set = -155.4587955316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8453 -0.7398 + -0.6060 -0.5821 -0.5402 -0.5013 -0.4995 -0.4839 -0.4242 -0.4205 + -0.4175 + -- Virtual -- + 0.6079 0.6102 0.6197 0.6770 0.6988 0.7255 0.7305 0.7376 + 0.7808 0.7949 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177964 + 2 C -0.097101 + 3 C -0.097101 + 4 C -0.177964 + 5 H 0.057381 + 6 H 0.055932 + 7 H 0.058234 + 8 H 0.052619 + 9 H 0.050899 + 10 H 0.050899 + 11 H 0.052619 + 12 H 0.058234 + 13 H 0.057381 + 14 H 0.055932 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8787 XY -0.1379 YY -26.5072 + XZ 0.0000 YZ -0.0000 ZZ -27.0347 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7720 XYZ 0.3299 + YYZ -1.2885 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.4835 XXXY -34.7505 XXYY -57.1627 + XYYY -37.2373 YYYY -73.9566 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2325 XYZZ -13.0985 YYZZ -33.0092 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9155 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006272 -0.0012415 0.0012415 -0.0006272 0.0000035 0.0000793 + 2 -0.0027612 0.0052742 -0.0052742 0.0027612 -0.0000971 0.0000523 + 3 -0.0004158 0.0004070 0.0004072 -0.0004159 -0.0000140 0.0000181 + 7 8 9 10 11 12 + 1 -0.0000901 -0.0000693 0.0000486 -0.0000486 0.0000693 0.0000901 + 2 0.0000300 0.0000226 0.0000566 -0.0000566 -0.0000226 -0.0000300 + 3 -0.0000456 -0.0000239 0.0000741 0.0000741 -0.0000239 -0.0000456 + 13 14 + 1 -0.0000035 -0.0000793 + 2 0.0000971 -0.0000523 + 3 -0.0000140 0.0000182 + Max gradient component = 5.274E-03 + RMS gradient = 1.341E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458795532 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010385 0.023228 0.079148 0.082256 0.083885 0.111899 + 0.143430 0.161281 0.167259 0.206616 0.255327 0.329014 + 0.348994 0.351141 0.351520 0.353541 0.364141 0.472332 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000566 + Step Taken. Stepsize is 0.022218 + + Maximum Tolerance Cnvgd? + Gradient 0.000195 0.000300 YES + Displacement 0.015991 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024696 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29005473 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634506 1.560969 + C ( 4) 2.944591 2.634506 1.542380 + H ( 5) 1.086115 2.163591 3.551201 4.017756 + H ( 6) 1.085595 2.186602 2.916082 2.993852 1.756848 + H ( 7) 1.084730 2.184560 2.912161 2.770237 1.756447 1.760040 + H ( 8) 2.153631 1.087860 2.169962 3.435808 2.460124 2.519347 + H ( 9) 2.140617 1.088325 2.170567 3.241150 2.447713 3.056115 + H ( 10) 3.241150 2.170567 1.088325 2.140617 4.106158 3.236839 + H ( 11) 3.435808 2.169962 1.087860 2.153631 4.246497 3.908399 + H ( 12) 2.770237 2.912161 2.184560 1.084730 3.841274 2.445670 + H ( 13) 4.017756 3.551201 2.163591 1.086115 5.090405 3.991406 + H ( 14) 2.993852 2.916082 2.186602 1.085595 3.991406 3.284324 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063576 + H ( 9) 2.498526 1.743156 + H ( 10) 3.732084 2.277845 2.940651 + H ( 11) 3.580297 2.749839 2.277845 1.743156 + H ( 12) 2.675975 3.580297 3.732084 2.498526 3.063576 + H ( 13) 3.841274 4.246497 4.106158 2.447713 2.460124 1.756447 + H ( 14) 2.445670 3.908399 3.236839 3.056115 2.519347 1.760040 + H ( 13) + H ( 14) 1.756848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272330737 1.81e-01 + 2 -155.4341013356 1.09e-02 + 3 -155.4572836026 2.84e-03 + 4 -155.4587775786 3.54e-04 + 5 -155.4587997505 1.86e-05 + 6 -155.4587998255 2.50e-06 + 7 -155.4587998266 4.34e-07 + 8 -155.4587998266 6.24e-08 + 9 -155.4587998266 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4587998266 + Total energy in the final basis set = -155.4587998266 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6060 -0.5821 -0.5401 -0.5012 -0.4996 -0.4840 -0.4242 -0.4205 + -0.4176 + -- Virtual -- + 0.6079 0.6101 0.6195 0.6770 0.6991 0.7254 0.7304 0.7374 + 0.7808 0.7947 0.7966 0.8207 0.8583 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177969 + 2 C -0.097090 + 3 C -0.097090 + 4 C -0.177969 + 5 H 0.057377 + 6 H 0.055976 + 7 H 0.058174 + 8 H 0.052596 + 9 H 0.050935 + 10 H 0.050935 + 11 H 0.052596 + 12 H 0.058174 + 13 H 0.057377 + 14 H 0.055976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1369 YY -26.5061 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7716 XYZ 0.3332 + YYZ -1.2891 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0760 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.7498 XXXY -34.6344 XXYY -57.1523 + XYYY -37.1588 YYYY -73.8423 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2615 XYZZ -13.0810 YYZZ -32.9821 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9258 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006310 -0.0011054 0.0011054 -0.0006310 0.0000188 0.0000649 + 2 -0.0026217 0.0049678 -0.0049678 0.0026217 -0.0000895 0.0000062 + 3 -0.0003864 0.0004215 0.0004216 -0.0003865 -0.0000467 0.0000375 + 7 8 9 10 11 12 + 1 -0.0000301 -0.0000060 0.0000722 -0.0000722 0.0000060 0.0000301 + 2 0.0000407 0.0000760 0.0000922 -0.0000922 -0.0000760 -0.0000407 + 3 -0.0000344 -0.0000967 0.0001052 0.0001052 -0.0000967 -0.0000344 + 13 14 + 1 -0.0000188 -0.0000649 + 2 0.0000895 -0.0000062 + 3 -0.0000467 0.0000375 + Max gradient component = 4.968E-03 + RMS gradient = 1.264E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458799827 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004318 0.024292 0.079124 0.082252 0.083984 0.114910 + 0.144275 0.161709 0.167457 0.206080 0.255436 0.326599 + 0.349364 0.351142 0.351469 0.353658 0.362636 0.511455 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000724 + Step Taken. Stepsize is 0.038609 + + Maximum Tolerance Cnvgd? + Gradient 0.000245 0.000300 YES + Displacement 0.027000 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28312893 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.634670 1.561078 + C ( 4) 2.944668 2.634670 1.542522 + H ( 5) 1.086102 2.163773 3.551400 4.018645 + H ( 6) 1.085561 2.186814 2.912506 2.986496 1.756764 + H ( 7) 1.084735 2.184676 2.916147 2.777199 1.756369 1.759982 + H ( 8) 2.153649 1.087846 2.170136 3.436004 2.456959 2.522801 + H ( 9) 2.140773 1.088314 2.170614 3.241258 2.451297 3.056427 + H ( 10) 3.241258 2.170614 1.088314 2.140773 4.104085 3.234564 + H ( 11) 3.436004 2.170136 1.087846 2.153649 4.248284 3.905039 + H ( 12) 2.777199 2.916147 2.184676 1.084735 3.847378 2.443272 + H ( 13) 4.018645 3.551400 2.163773 1.086102 5.091658 3.987254 + H ( 14) 2.986496 2.912506 2.186814 1.085561 3.987254 3.268470 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063399 + H ( 9) 2.495301 1.743191 + H ( 10) 3.736760 2.277994 2.940658 + H ( 11) 3.582628 2.750167 2.277994 1.743191 + H ( 12) 2.693281 3.582628 3.736760 2.495301 3.063399 + H ( 13) 3.847378 4.248284 4.104085 2.451297 2.456959 1.756369 + H ( 14) 2.443272 3.905039 3.234564 3.056427 2.522801 1.759982 + H ( 13) + H ( 14) 1.756764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267690338 1.81e-01 + 2 -155.4341058323 1.09e-02 + 3 -155.4572882017 2.84e-03 + 4 -155.4587823888 3.54e-04 + 5 -155.4588045606 1.86e-05 + 6 -155.4588046356 2.50e-06 + 7 -155.4588046367 4.34e-07 + 8 -155.4588046368 6.24e-08 + 9 -155.4588046368 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4588046368 + Total energy in the final basis set = -155.4588046368 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4176 + -- Virtual -- + 0.6079 0.6100 0.6196 0.6769 0.6994 0.7252 0.7300 0.7375 + 0.7807 0.7945 0.7969 0.8207 0.8585 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177966 + 2 C -0.097082 + 3 C -0.097082 + 4 C -0.177966 + 5 H 0.057374 + 6 H 0.056021 + 7 H 0.058115 + 8 H 0.052590 + 9 H 0.050949 + 10 H 0.050949 + 11 H 0.052590 + 12 H 0.058115 + 13 H 0.057374 + 14 H 0.056021 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0366 + Tot 0.0366 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1357 YY -26.5051 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7749 XYZ 0.3408 + YYZ -1.2914 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0358 XXXY -34.4458 XXYY -57.1092 + XYYY -37.0373 YYYY -73.6843 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2930 XYZZ -13.0431 YYZZ -32.9435 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9572 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006641 -0.0010498 0.0010498 -0.0006641 -0.0000013 0.0000537 + 2 -0.0025867 0.0049288 -0.0049288 0.0025867 -0.0000522 -0.0000329 + 3 -0.0004408 0.0005339 0.0005340 -0.0004408 -0.0000612 0.0000108 + 7 8 9 10 11 12 + 1 0.0000273 0.0000342 0.0000373 -0.0000373 -0.0000342 -0.0000273 + 2 0.0000421 0.0000634 0.0000739 -0.0000739 -0.0000634 -0.0000421 + 3 -0.0000237 -0.0001101 0.0000911 0.0000912 -0.0001101 -0.0000237 + 13 14 + 1 0.0000013 -0.0000537 + 2 0.0000522 0.0000329 + 3 -0.0000612 0.0000108 + Max gradient component = 4.929E-03 + RMS gradient = 1.255E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804637 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003167 0.022648 0.079115 0.082264 0.083851 0.114056 + 0.143697 0.161770 0.167103 0.205932 0.255366 0.326877 + 0.349295 0.351215 0.351450 0.353766 0.362252 0.509427 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000275 + Step Taken. Stepsize is 0.022609 + + Maximum Tolerance Cnvgd? + Gradient 0.000392 0.000300 NO + Displacement 0.018734 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021223 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29672387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542317 + C ( 3) 2.634252 1.560902 + C ( 4) 2.943990 2.634252 1.542317 + H ( 5) 1.086124 2.163554 3.550988 4.018389 + H ( 6) 1.085587 2.186681 2.910166 2.982010 1.756822 + H ( 7) 1.084745 2.184245 2.917363 2.779739 1.756563 1.760089 + H ( 8) 2.154056 1.087845 2.170069 3.435980 2.455498 2.525315 + H ( 9) 2.140179 1.088330 2.170240 3.240211 2.452616 3.056089 + H ( 10) 3.240211 2.170240 1.088330 2.140179 4.101976 3.231954 + H ( 11) 3.435980 2.170069 1.087845 2.154056 4.248969 3.903071 + H ( 12) 2.779739 2.917363 2.184245 1.084745 3.849465 2.440937 + H ( 13) 4.018389 3.550988 2.163554 1.086124 5.091599 3.984386 + H ( 14) 2.982010 2.910166 2.186681 1.085587 3.984386 3.259713 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063377 + H ( 9) 2.492300 1.743262 + H ( 10) 3.737839 2.277913 2.940761 + H ( 11) 3.583633 2.749371 2.277913 1.743262 + H ( 12) 2.701062 3.583633 3.737839 2.492300 3.063377 + H ( 13) 3.849465 4.248969 4.101976 2.452616 2.455498 1.756563 + H ( 14) 2.440937 3.903071 3.231954 3.056089 2.525315 1.760089 + H ( 13) + H ( 14) 1.756822 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274615213 1.81e-01 + 2 -155.4341106083 1.09e-02 + 3 -155.4572902836 2.84e-03 + 4 -155.4587840665 3.54e-04 + 5 -155.4588062280 1.86e-05 + 6 -155.4588063029 2.49e-06 + 7 -155.4588063041 4.34e-07 + 8 -155.4588063041 6.24e-08 + 9 -155.4588063041 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 1.00s + SCF energy in the final basis set = -155.4588063041 + Total energy in the final basis set = -155.4588063041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6197 0.6769 0.6996 0.7249 0.7298 0.7377 + 0.7807 0.7946 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097087 + 3 C -0.097087 + 4 C -0.177944 + 5 H 0.057377 + 6 H 0.056025 + 7 H 0.058109 + 8 H 0.052595 + 9 H 0.050925 + 10 H 0.050925 + 11 H 0.052595 + 12 H 0.058109 + 13 H 0.057377 + 14 H 0.056025 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8778 XY -0.1357 YY -26.5046 + XZ 0.0000 YZ -0.0000 ZZ -27.0376 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7752 XYZ 0.3476 + YYZ -1.2917 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0643 XXXY -34.3362 XXYY -57.0659 + XYYY -36.9663 YYYY -73.6067 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2913 XYZZ -13.0164 YYZZ -32.9199 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9422 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006410 -0.0011124 0.0011124 -0.0006410 0.0000089 0.0000077 + 2 -0.0027426 0.0051540 -0.0051540 0.0027426 -0.0000130 -0.0000192 + 3 -0.0003743 0.0004114 0.0004115 -0.0003743 -0.0000202 0.0000130 + 7 8 9 10 11 12 + 1 0.0000177 0.0000282 0.0000221 -0.0000221 -0.0000282 -0.0000177 + 2 0.0000059 0.0000352 0.0000274 -0.0000274 -0.0000352 -0.0000059 + 3 -0.0000014 -0.0000542 0.0000257 0.0000257 -0.0000542 -0.0000014 + 13 14 + 1 -0.0000089 -0.0000077 + 2 0.0000130 0.0000192 + 3 -0.0000202 0.0000130 + Max gradient component = 5.154E-03 + RMS gradient = 1.310E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806304 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003287 0.019125 0.079185 0.082220 0.083507 0.111968 + 0.142563 0.161853 0.166689 0.205791 0.255417 0.328988 + 0.348867 0.351139 0.351439 0.354149 0.361405 0.471813 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000040 + Step Taken. Stepsize is 0.004854 + + Maximum Tolerance Cnvgd? + Gradient 0.000145 0.000300 YES + Displacement 0.004449 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003619 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30047825 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860812 1.81e-01 + 2 -155.4341117156 1.09e-02 + 3 -155.4572906338 2.84e-03 + 4 -155.4587842818 3.54e-04 + 5 -155.4588064380 1.86e-05 + 6 -155.4588065128 2.48e-06 + 7 -155.4588065140 4.34e-07 + 8 -155.4588065140 6.24e-08 + 9 -155.4588065140 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4588065140 + Total energy in the final basis set = -155.4588065140 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806514 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003529 0.016507 0.079114 0.082047 0.083382 0.115470 + 0.141440 0.162173 0.166443 0.205693 0.269541 0.329841 + 0.348996 0.351188 0.351468 0.355506 0.359419 0.447414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001270 + + Maximum Tolerance Cnvgd? + Gradient 0.000037 0.000300 YES + Displacement 0.000991 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Final energy is -155.458806514013 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087836 +H 1 1.088337 2 106.464855 +C 1 1.542324 2 108.771474 3 -115.710174 0 +H 4 1.084739 1 111.293637 2 175.764599 0 +H 4 1.085611 1 111.454727 2 -63.115933 0 +H 4 1.086116 1 109.572500 2 56.345056 0 +C 1 1.560712 2 108.708442 3 116.912480 0 +H 8 1.087836 1 108.708442 2 -98.941593 0 +H 8 1.088337 1 108.676442 2 16.547620 0 +C 8 1.542324 1 116.179595 2 138.029193 0 +H 11 1.084739 8 111.293637 1 -61.239100 0 +H 11 1.085611 8 111.454727 1 59.880368 0 +H 11 1.086116 8 109.572500 1 179.341357 0 +$end + +PES scan, value: 15.0000 energy: -155.4588065140 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860974 1.81e-01 + 2 -155.4341117318 1.09e-02 + 3 -155.4572906500 2.84e-03 + 4 -155.4587842981 3.54e-04 + 5 -155.4588064542 1.86e-05 + 6 -155.4588065291 2.48e-06 + 7 -155.4588065302 4.34e-07 + 8 -155.4588065302 6.24e-08 + 9 -155.4588065303 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4588065303 + Total energy in the final basis set = -155.4588065303 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806530 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.077763 0.077771 + 0.082398 0.082398 0.084053 0.084053 0.107858 0.107860 + 0.124473 0.135095 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220122 0.220123 0.267602 0.283141 + 0.283141 0.350056 0.350056 0.350639 0.350639 0.352654 + 0.352654 0.353248 0.353248 0.354278 0.354278 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03271609 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03364227 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.792327 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07972401 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542260 + C ( 3) 2.632632 1.560701 + C ( 4) 3.000934 2.632632 1.542260 + H ( 5) 1.086122 2.163435 3.549035 4.063450 + H ( 6) 1.085617 2.186740 2.887505 3.113603 1.756826 + H ( 7) 1.084748 2.184069 2.936696 2.798884 1.756674 1.760122 + H ( 8) 2.079515 1.087838 2.170456 3.467488 2.376440 2.431262 + H ( 9) 2.211683 1.088339 2.165853 3.180138 2.529135 3.106932 + H ( 10) 3.180138 2.165853 1.088339 2.211683 4.043406 3.126118 + H ( 11) 3.467488 2.170456 1.087838 2.079515 4.278854 3.900778 + H ( 12) 2.798884 2.936696 2.184069 1.084748 3.875420 2.583691 + H ( 13) 4.063450 3.549035 2.163435 1.086122 5.128835 4.082513 + H ( 14) 3.113603 2.887505 2.186740 1.085617 4.082513 3.494956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008230 + H ( 9) 2.585146 1.744754 + H ( 10) 3.699908 2.272545 2.933591 + H ( 11) 3.663151 2.750817 2.272545 1.744754 + H ( 12) 2.587602 3.663151 3.699908 2.585146 3.008230 + H ( 13) 3.875420 4.278854 4.043406 2.529135 2.376440 1.756674 + H ( 14) 2.583691 3.900778 3.126118 3.106932 2.431262 1.760122 + H ( 13) + H ( 14) 1.756826 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3285890139 1.81e-01 + 2 -155.4315253161 1.09e-02 + 3 -155.4547206781 2.84e-03 + 4 -155.4562176107 3.51e-04 + 5 -155.4562393735 1.88e-05 + 6 -155.4562394503 2.54e-06 + 7 -155.4562394515 4.55e-07 + 8 -155.4562394516 6.80e-08 + 9 -155.4562394516 8.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.63s wall 0.00s + SCF energy in the final basis set = -155.4562394516 + Total energy in the final basis set = -155.4562394516 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0315 -11.0315 -1.0240 -0.9385 -0.8440 -0.7403 + -0.6058 -0.5819 -0.5410 -0.5021 -0.4988 -0.4848 -0.4245 -0.4181 + -0.4164 + -- Virtual -- + 0.6056 0.6075 0.6223 0.6719 0.7035 0.7282 0.7306 0.7425 + 0.7793 0.7903 0.7932 0.8201 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177958 + 2 C -0.097553 + 3 C -0.097553 + 4 C -0.177958 + 5 H 0.057521 + 6 H 0.057693 + 7 H 0.056283 + 8 H 0.051018 + 9 H 0.052996 + 10 H 0.052996 + 11 H 0.051018 + 12 H 0.056283 + 13 H 0.057521 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0528 + Tot 0.0528 + Quadrupole Moments (Debye-Ang) + XX -26.9111 XY -0.0187 YY -26.3744 + XZ 0.0000 YZ -0.0000 ZZ -27.1012 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5680 XYZ 0.2374 + YYZ -1.0944 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.3750 XXXY -36.9866 XXYY -58.4004 + XYYY -39.6800 YYYY -78.4007 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.9586 XYZZ -14.0912 YYZZ -33.5457 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.7889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018666 0.0039983 -0.0039983 0.0018666 0.0000341 0.0016132 + 2 0.0130400 -0.0150406 0.0150405 -0.0130399 -0.0000102 0.0003396 + 3 0.0039088 -0.0039374 -0.0039377 0.0039091 0.0000789 -0.0018986 + 7 8 9 10 11 12 + 1 -0.0008531 0.0045721 -0.0056432 0.0056432 -0.0045721 0.0008531 + 2 -0.0007614 0.0048439 -0.0000488 0.0000490 -0.0048440 0.0007614 + 3 0.0020847 -0.0095334 0.0092969 0.0092969 -0.0095333 0.0020847 + 13 14 + 1 -0.0000341 -0.0016132 + 2 0.0000102 -0.0003396 + 3 0.0000789 -0.0018986 + Max gradient component = 1.504E-02 + RMS gradient = 5.823E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456239452 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.518 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.935867 0.045000 0.045001 0.059396 0.077771 0.077783 + 0.082398 0.082409 0.084053 0.084390 0.107859 0.107860 + 0.135095 0.150449 0.160000 0.186297 0.220123 0.230715 + 0.268647 0.283141 0.283213 0.350056 0.350242 0.350639 + 0.351240 0.352654 0.352655 0.353248 0.353268 0.354278 + 0.354545 1.079942 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00047758 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00395725 + Step Taken. Stepsize is 0.159204 + + Maximum Tolerance Cnvgd? + Gradient 0.024381 0.000300 NO + Displacement 0.116433 0.001200 NO + Energy change 0.002567 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186654 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29004533 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542665 + C ( 3) 2.622167 1.558059 + C ( 4) 2.974268 2.622167 1.542665 + H ( 5) 1.086086 2.164614 3.541339 4.038276 + H ( 6) 1.085403 2.174256 2.857683 3.077217 1.758844 + H ( 7) 1.085519 2.196213 2.938970 2.776792 1.755777 1.760343 + H ( 8) 2.108202 1.088954 2.152739 3.455944 2.409732 2.446986 + H ( 9) 2.190048 1.087273 2.184231 3.175167 2.505935 3.082186 + H ( 10) 3.175167 2.184231 1.087273 2.190048 4.046633 3.090075 + H ( 11) 3.455944 2.152739 1.088954 2.108202 4.266864 3.871410 + H ( 12) 2.776792 2.938970 2.196213 1.085519 3.851296 2.556283 + H ( 13) 4.038276 3.541339 2.164614 1.086086 5.105510 4.045351 + H ( 14) 3.077217 2.857683 2.174256 1.085403 4.045351 3.461523 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038490 + H ( 9) 2.574633 1.743265 + H ( 10) 3.696034 2.285389 2.978412 + H ( 11) 3.675874 2.698153 2.285389 1.743265 + H ( 12) 2.556826 3.675874 3.696034 2.574633 3.038490 + H ( 13) 3.851296 4.266864 4.046633 2.505935 2.409732 1.755777 + H ( 14) 2.556283 3.871410 3.090075 3.082186 2.446986 1.760343 + H ( 13) + H ( 14) 1.758844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000148 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294485076 1.82e-01 + 2 -155.4340230801 1.09e-02 + 3 -155.4571959502 2.84e-03 + 4 -155.4586893292 3.53e-04 + 5 -155.4587112882 1.85e-05 + 6 -155.4587113622 2.48e-06 + 7 -155.4587113633 4.18e-07 + 8 -155.4587113634 5.83e-08 + 9 -155.4587113634 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.59s wall 0.00s + SCF energy in the final basis set = -155.4587113634 + Total energy in the final basis set = -155.4587113634 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0311 -11.0311 -1.0248 -0.9375 -0.8443 -0.7407 + -0.6054 -0.5820 -0.5414 -0.5009 -0.4999 -0.4826 -0.4235 -0.4207 + -0.4183 + -- Virtual -- + 0.6105 0.6123 0.6204 0.6774 0.6952 0.7271 0.7296 0.7428 + 0.7800 0.7908 0.7943 0.8179 0.8579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178029 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.178029 + 5 H 0.057142 + 6 H 0.056843 + 7 H 0.056982 + 8 H 0.051320 + 9 H 0.052677 + 10 H 0.052677 + 11 H 0.051320 + 12 H 0.056982 + 13 H 0.057142 + 14 H 0.056843 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0567 + Tot 0.0567 + Quadrupole Moments (Debye-Ang) + XX -26.9096 XY -0.1163 YY -26.4619 + XZ 0.0000 YZ -0.0000 ZZ -27.0482 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6366 XYZ 0.2813 + YYZ -1.0642 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.5956 XXXY -36.1077 XXYY -57.9003 + XYYY -38.6959 YYYY -77.4450 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5586 XYZZ -13.6621 YYZZ -33.6481 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -135.1853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013647 0.0026968 -0.0026968 0.0013647 0.0000266 0.0000281 + 2 0.0056625 -0.0162352 0.0162351 -0.0056625 -0.0004025 -0.0001279 + 3 0.0012218 -0.0021828 -0.0021831 0.0012219 0.0001195 0.0001329 + 7 8 9 10 11 12 + 1 0.0002344 0.0003646 -0.0009881 0.0009881 -0.0003646 -0.0002344 + 2 -0.0000725 0.0040004 0.0020439 -0.0020438 -0.0040005 0.0000725 + 3 -0.0004214 -0.0049184 0.0060484 0.0060485 -0.0049183 -0.0004214 + 13 14 + 1 -0.0000266 -0.0000281 + 2 0.0004025 0.0001279 + 3 0.0001195 0.0001329 + Max gradient component = 1.624E-02 + RMS gradient = 4.329E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458711363 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.998 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922791 0.032998 0.045008 0.066029 0.077771 0.077776 + 0.082380 0.082398 0.084053 0.084534 0.107849 0.107860 + 0.135095 0.139409 0.159923 0.160000 0.193031 0.258216 + 0.274019 0.283141 0.284447 0.350299 0.350639 0.351682 + 0.352660 0.353248 0.353366 0.354278 0.357847 1.103252 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000006 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00282114 + Step Taken. Stepsize is 0.277097 + + Maximum Tolerance Cnvgd? + Gradient 0.007507 0.000300 NO + Displacement 0.173960 0.001200 NO + Energy change -0.002472 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27149194 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542256 + C ( 3) 2.624053 1.557051 + C ( 4) 2.982678 2.624053 1.542256 + H ( 5) 1.086162 2.167650 3.544995 4.044546 + H ( 6) 1.085789 2.174237 2.868592 3.101276 1.757684 + H ( 7) 1.084772 2.191722 2.927896 2.768573 1.756953 1.760144 + H ( 8) 2.142108 1.089236 2.149884 3.468093 2.448964 2.490898 + H ( 9) 2.157591 1.087092 2.184135 3.152766 2.476539 3.059697 + H ( 10) 3.152766 2.184135 1.087092 2.157591 4.037723 3.061610 + H ( 11) 3.468093 2.149884 1.089236 2.142108 4.274094 3.884571 + H ( 12) 2.768573 2.927896 2.191722 1.084772 3.842746 2.570700 + H ( 13) 4.044546 3.544995 2.167650 1.086162 5.111063 4.063036 + H ( 14) 3.101276 2.868592 2.174237 1.085789 4.063036 3.500297 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060670 + H ( 9) 2.527973 1.743284 + H ( 10) 3.654976 2.303154 3.004819 + H ( 11) 3.695199 2.647244 2.303154 1.743284 + H ( 12) 2.525550 3.695199 3.654976 2.527973 3.060670 + H ( 13) 3.842746 4.274094 4.037723 2.476539 2.448964 1.756953 + H ( 14) 2.570700 3.884571 3.061610 3.059697 2.490898 1.760144 + H ( 13) + H ( 14) 1.757684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311577049 1.82e-01 + 2 -155.4359135631 1.09e-02 + 3 -155.4591023415 2.84e-03 + 4 -155.4605938594 3.53e-04 + 5 -155.4606158226 1.86e-05 + 6 -155.4606158974 2.55e-06 + 7 -155.4606158986 4.32e-07 + 8 -155.4606158986 6.40e-08 + 9 -155.4606158986 7.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4606158986 + Total energy in the final basis set = -155.4606158986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0311 -11.0311 -1.0249 -0.9375 -0.8446 -0.7410 + -0.6043 -0.5824 -0.5425 -0.5012 -0.5008 -0.4808 -0.4233 -0.4231 + -0.4184 + -- Virtual -- + 0.6139 0.6147 0.6196 0.6803 0.6909 0.7304 0.7306 0.7408 + 0.7815 0.7914 0.7958 0.8155 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178542 + 2 C -0.096370 + 3 C -0.096370 + 4 C -0.178542 + 5 H 0.057359 + 6 H 0.055858 + 7 H 0.058104 + 8 H 0.052019 + 9 H 0.051572 + 10 H 0.051572 + 11 H 0.052019 + 12 H 0.058104 + 13 H 0.057359 + 14 H 0.055858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0496 + Tot 0.0496 + Quadrupole Moments (Debye-Ang) + XX -26.8855 XY -0.1537 YY -26.5383 + XZ 0.0000 YZ -0.0000 ZZ -27.0101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7361 XYZ 0.3543 + YYZ -1.1184 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9591 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3472 XXXY -36.7447 XXYY -58.1286 + XYYY -39.3535 YYYY -78.3107 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5769 XYZZ -13.6007 YYZZ -33.8694 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.4689 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010219 0.0004524 -0.0004524 -0.0010219 0.0001245 -0.0003583 + 2 -0.0021346 -0.0067716 0.0067716 0.0021345 0.0001049 -0.0000217 + 3 -0.0005845 -0.0007686 -0.0007688 -0.0005846 -0.0002440 0.0009833 + 7 8 9 10 11 12 + 1 0.0002115 -0.0013906 0.0013723 -0.0013723 0.0013906 -0.0002115 + 2 0.0005345 0.0019894 0.0024515 -0.0024515 -0.0019895 -0.0005345 + 3 -0.0004844 -0.0008401 0.0019384 0.0019385 -0.0008401 -0.0004843 + 13 14 + 1 -0.0001245 0.0003583 + 2 -0.0001049 0.0000217 + 3 -0.0002440 0.0009833 + Max gradient component = 6.772E-03 + RMS gradient = 1.859E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460615899 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.999 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882066 0.019258 0.045000 0.045044 0.077771 0.077975 + 0.082398 0.082448 0.084724 0.107860 0.107870 0.135095 + 0.145308 0.159999 0.160000 0.161049 0.210679 0.220123 + 0.262048 0.274914 0.283141 0.285069 0.350056 0.350371 + 0.350639 0.352648 0.352654 0.352956 0.353248 0.353791 + 0.354278 0.358406 1.175961 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001723 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108896 + Step Taken. Stepsize is 0.216227 + + Maximum Tolerance Cnvgd? + Gradient 0.006642 0.000300 NO + Displacement 0.136110 0.001200 NO + Energy change -0.001905 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201378 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.51740827 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541666 + C ( 3) 2.614654 1.553348 + C ( 4) 2.960278 2.614654 1.541666 + H ( 5) 1.085911 2.164611 3.535789 4.018059 + H ( 6) 1.086162 2.182452 2.877348 3.102480 1.757755 + H ( 7) 1.085017 2.185150 2.901593 2.720784 1.757979 1.759808 + H ( 8) 2.161834 1.088424 2.155976 3.475620 2.467053 2.529102 + H ( 9) 2.143581 1.088443 2.170224 3.112835 2.462458 3.056379 + H ( 10) 3.112835 2.170224 1.088443 2.143581 4.008311 3.027244 + H ( 11) 3.475620 2.155976 1.088424 2.161834 4.278782 3.898956 + H ( 12) 2.720784 2.901593 2.185150 1.085017 3.793031 2.549191 + H ( 13) 4.018059 3.535789 2.164611 1.085911 5.083040 4.052254 + H ( 14) 3.102480 2.877348 2.182452 1.086162 4.052254 3.522280 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070419 + H ( 9) 2.496149 1.745464 + H ( 10) 3.598340 2.316125 3.004604 + H ( 11) 3.697776 2.628940 2.316125 1.745464 + H ( 12) 2.450463 3.697776 3.598340 2.496149 3.070419 + H ( 13) 3.793031 4.278782 4.008311 2.462458 2.467053 1.757979 + H ( 14) 2.549191 3.898956 3.027244 3.056379 2.529102 1.759808 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368037716 1.82e-01 + 2 -155.4365199694 1.09e-02 + 3 -155.4596971614 2.83e-03 + 4 -155.4611842933 3.51e-04 + 5 -155.4612060533 1.84e-05 + 6 -155.4612061268 2.35e-06 + 7 -155.4612061278 4.25e-07 + 8 -155.4612061279 6.46e-08 + 9 -155.4612061279 8.02e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4612061279 + Total energy in the final basis set = -155.4612061279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0311 -11.0311 -1.0260 -0.9369 -0.8451 -0.7408 + -0.6038 -0.5842 -0.5423 -0.5021 -0.5004 -0.4801 -0.4249 -0.4215 + -0.4192 + -- Virtual -- + 0.6125 0.6182 0.6244 0.6789 0.6883 0.7298 0.7303 0.7438 + 0.7814 0.7923 0.7988 0.8138 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178516 + 2 C -0.096133 + 3 C -0.096133 + 4 C -0.178516 + 5 H 0.057314 + 6 H 0.055424 + 7 H 0.058767 + 8 H 0.052635 + 9 H 0.050510 + 10 H 0.050510 + 11 H 0.052635 + 12 H 0.058767 + 13 H 0.057314 + 14 H 0.055424 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -26.9216 XY -0.1591 YY -26.5670 + XZ 0.0000 YZ -0.0000 ZZ -26.9803 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8286 XYZ 0.4087 + YYZ -1.2186 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0155 + Hexadecapole Moments (Debye-Ang^3) + XXXX -257.1322 XXXY -36.9994 XXYY -57.6372 + XYYY -39.5937 YYYY -79.2015 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -67.9895 XYZZ -13.4214 YYZZ -34.1519 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.6216 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001137 -0.0013959 0.0013959 -0.0001137 -0.0001821 -0.0001039 + 2 -0.0043892 0.0038693 -0.0038693 0.0043892 -0.0000647 0.0001415 + 3 -0.0012352 0.0006218 0.0006219 -0.0012353 0.0002366 0.0002002 + 7 8 9 10 11 12 + 1 -0.0004432 -0.0012173 0.0007585 -0.0007584 0.0012173 0.0004432 + 2 0.0000664 0.0001909 0.0006299 -0.0006299 -0.0001909 -0.0000664 + 3 -0.0007347 0.0005621 0.0003493 0.0003493 0.0005621 -0.0007347 + 13 14 + 1 0.0001821 0.0001039 + 2 0.0000647 -0.0001415 + 3 0.0002366 0.0002002 + Max gradient component = 4.389E-03 + RMS gradient = 1.413E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461206128 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856244 0.016994 0.045385 0.078246 0.082398 0.082446 + 0.084475 0.107860 0.109020 0.135095 0.144993 0.160000 + 0.160007 0.161654 0.215309 0.220123 0.256204 0.283141 + 0.283959 0.291275 0.350486 0.350639 0.352288 0.352654 + 0.352831 0.353248 0.354278 0.354333 0.357759 1.217857 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000922 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016736 + Step Taken. Stepsize is 0.055607 + + Maximum Tolerance Cnvgd? + Gradient 0.005143 0.000300 NO + Displacement 0.038819 0.001200 NO + Energy change -0.000590 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091971 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26791184 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542007 + C ( 3) 2.625310 1.557557 + C ( 4) 2.986231 2.625310 1.542007 + H ( 5) 1.086134 2.166156 3.545585 4.042959 + H ( 6) 1.085984 2.184316 2.892625 3.132310 1.757817 + H ( 7) 1.084351 2.182937 2.909846 2.748644 1.755970 1.760052 + H ( 8) 2.161096 1.088030 2.163665 3.488261 2.465267 2.533645 + H ( 9) 2.138748 1.088610 2.168325 3.113639 2.459556 3.053977 + H ( 10) 3.113639 2.168325 1.088610 2.138748 4.010192 3.032232 + H ( 11) 3.488261 2.163665 1.088030 2.161096 4.289719 3.913754 + H ( 12) 2.748644 2.909846 2.182937 1.084351 3.822199 2.582857 + H ( 13) 4.042959 3.545585 2.166156 1.086134 5.106898 4.081872 + H ( 14) 3.132310 2.892625 2.184316 1.085984 4.081872 3.551900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067535 + H ( 9) 2.484732 1.746118 + H ( 10) 3.597822 2.322604 3.003104 + H ( 11) 3.710988 2.633539 2.322604 1.746118 + H ( 12) 2.480327 3.710988 3.597822 2.484732 3.067535 + H ( 13) 3.822199 4.289719 4.010192 2.459556 2.465267 1.755970 + H ( 14) 2.582857 3.913754 3.032232 3.053977 2.533645 1.760052 + H ( 13) + H ( 14) 1.757817 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000143 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309696693 1.82e-01 + 2 -155.4365348171 1.09e-02 + 3 -155.4597508846 2.84e-03 + 4 -155.4612424860 3.50e-04 + 5 -155.4612641647 1.86e-05 + 6 -155.4612642394 2.44e-06 + 7 -155.4612642405 4.31e-07 + 8 -155.4612642406 6.48e-08 + 9 -155.4612642406 8.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 1.00s + SCF energy in the final basis set = -155.4612642406 + Total energy in the final basis set = -155.4612642406 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0313 -11.0313 -1.0250 -0.9376 -0.8446 -0.7411 + -0.6034 -0.5834 -0.5429 -0.5013 -0.5010 -0.4799 -0.4251 -0.4224 + -0.4182 + -- Virtual -- + 0.6106 0.6171 0.6243 0.6801 0.6885 0.7283 0.7315 0.7452 + 0.7818 0.7905 0.7983 0.8135 0.8468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178750 + 2 C -0.096052 + 3 C -0.096052 + 4 C -0.178750 + 5 H 0.057548 + 6 H 0.055477 + 7 H 0.058762 + 8 H 0.052828 + 9 H 0.050186 + 10 H 0.050186 + 11 H 0.052828 + 12 H 0.058762 + 13 H 0.057548 + 14 H 0.055477 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0355 + Tot 0.0355 + Quadrupole Moments (Debye-Ang) + XX -26.8847 XY -0.1417 YY -26.5687 + XZ 0.0000 YZ -0.0000 ZZ -26.9920 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8379 XYZ 0.4360 + YYZ -1.2336 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.9439 XXXY -37.7916 XXYY -58.2694 + XYYY -40.4279 YYYY -79.9831 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.3658 XYZZ -13.6540 YYZZ -34.1914 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -133.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012150 -0.0002158 0.0002158 -0.0012150 0.0001165 0.0000750 + 2 -0.0043229 0.0076576 -0.0076576 0.0043228 -0.0001182 0.0000265 + 3 -0.0011645 0.0013431 0.0013432 -0.0011646 -0.0002497 0.0003096 + 7 8 9 10 11 12 + 1 0.0000205 -0.0002262 0.0003544 -0.0003544 0.0002262 -0.0000205 + 2 0.0003289 -0.0000006 0.0002482 -0.0002482 0.0000006 -0.0003289 + 3 0.0000573 0.0000656 -0.0003615 -0.0003615 0.0000656 0.0000573 + 13 14 + 1 -0.0001165 -0.0000750 + 2 0.0001182 -0.0000265 + 3 -0.0002497 0.0003096 + Max gradient component = 7.658E-03 + RMS gradient = 1.984E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461264241 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017877 0.043092 0.078297 0.082227 0.083875 0.109539 + 0.142333 0.160105 0.162083 0.205786 0.248693 0.283383 + 0.346169 0.350845 0.351752 0.352841 0.354232 0.437142 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002931 + Step Taken. Stepsize is 0.015069 + + Maximum Tolerance Cnvgd? + Gradient 0.002080 0.000300 NO + Displacement 0.012365 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030532 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36813306 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541721 + C ( 3) 2.621235 1.555310 + C ( 4) 2.977669 2.621235 1.541721 + H ( 5) 1.086096 2.165025 3.541340 4.034673 + H ( 6) 1.086062 2.185238 2.888737 3.122758 1.757982 + H ( 7) 1.084564 2.182053 2.906005 2.739729 1.756415 1.760318 + H ( 8) 2.160222 1.088039 2.162704 3.485400 2.462709 2.534709 + H ( 9) 2.140807 1.088710 2.165922 3.109965 2.461745 3.056338 + H ( 10) 3.109965 2.165922 1.088710 2.140807 4.005504 3.028951 + H ( 11) 3.485400 2.162704 1.088039 2.160222 4.287274 3.911039 + H ( 12) 2.739729 2.906005 2.182053 1.084564 3.813155 2.570936 + H ( 13) 4.034673 3.541340 2.165025 1.086096 5.098832 4.072533 + H ( 14) 3.122758 2.888737 2.185238 1.086062 4.072533 3.541550 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066455 + H ( 9) 2.485204 1.745970 + H ( 10) 3.595483 2.320285 3.000161 + H ( 11) 3.706711 2.635080 2.320285 1.745970 + H ( 12) 2.473489 3.706711 3.595483 2.485204 3.066455 + H ( 13) 3.813155 4.287274 4.005504 2.461745 2.462709 1.756415 + H ( 14) 2.570936 3.911039 3.028951 3.056338 2.534709 1.760318 + H ( 13) + H ( 14) 1.757982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343650914 1.82e-01 + 2 -155.4365667254 1.09e-02 + 3 -155.4597704954 2.83e-03 + 4 -155.4612600045 3.51e-04 + 5 -155.4612817512 1.85e-05 + 6 -155.4612818252 2.41e-06 + 7 -155.4612818262 4.26e-07 + 8 -155.4612818263 6.37e-08 + 9 -155.4612818263 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612818263 + Total energy in the final basis set = -155.4612818263 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0313 -1.0255 -0.9374 -0.8448 -0.7409 + -0.6036 -0.5839 -0.5427 -0.5012 -0.5010 -0.4801 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6108 0.6172 0.6254 0.6797 0.6887 0.7283 0.7310 0.7454 + 0.7817 0.7911 0.7987 0.8137 0.8474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178635 + 2 C -0.096102 + 3 C -0.096102 + 4 C -0.178635 + 5 H 0.057479 + 6 H 0.055523 + 7 H 0.058720 + 8 H 0.052782 + 9 H 0.050234 + 10 H 0.050234 + 11 H 0.052782 + 12 H 0.058720 + 13 H 0.057479 + 14 H 0.055523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.8993 XY -0.1418 YY -26.5619 + XZ 0.0000 YZ -0.0000 ZZ -26.9936 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8325 XYZ 0.4338 + YYZ -1.2387 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0122 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9046 XXXY -37.5625 XXYY -58.0431 + XYYY -40.2077 YYYY -79.8303 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.2079 XYZZ -13.5842 YYZZ -34.1692 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.1332 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006218 -0.0011974 0.0011974 -0.0006218 0.0000528 0.0001226 + 2 -0.0037766 0.0071933 -0.0071932 0.0037766 -0.0001618 0.0001090 + 3 -0.0010035 0.0009522 0.0009524 -0.0010036 -0.0000476 0.0000892 + 7 8 9 10 11 12 + 1 -0.0001477 -0.0001465 0.0000688 -0.0000688 0.0001465 0.0001477 + 2 0.0000765 0.0000589 0.0000596 -0.0000596 -0.0000589 -0.0000765 + 3 0.0000017 -0.0000077 0.0000157 0.0000157 -0.0000077 0.0000017 + 13 14 + 1 -0.0000528 -0.0001226 + 2 0.0001618 -0.0001090 + 3 -0.0000476 0.0000892 + Max gradient component = 7.193E-03 + RMS gradient = 1.824E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461281826 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017863 0.029305 0.078313 0.082366 0.084165 0.109840 + 0.143035 0.160255 0.162118 0.213621 0.252716 0.283812 + 0.348488 0.351134 0.351799 0.352778 0.355026 0.476503 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000824 + Step Taken. Stepsize is 0.016514 + + Maximum Tolerance Cnvgd? + Gradient 0.000307 0.000300 NO + Displacement 0.012290 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38833450 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541739 + C ( 3) 2.620262 1.555110 + C ( 4) 2.974894 2.620262 1.541739 + H ( 5) 1.086055 2.164795 3.540387 4.032506 + H ( 6) 1.086046 2.185550 2.886253 3.116919 1.757961 + H ( 7) 1.084648 2.182064 2.906555 2.739072 1.756475 1.760293 + H ( 8) 2.159761 1.088021 2.162995 3.484829 2.460647 2.535860 + H ( 9) 2.141658 1.088764 2.165962 3.109588 2.463711 3.057193 + H ( 10) 3.109588 2.165962 1.088764 2.141658 4.004035 3.027581 + H ( 11) 3.484829 2.162995 1.088021 2.159761 4.287406 3.909173 + H ( 12) 2.739072 2.906555 2.182064 1.084648 3.812565 2.565495 + H ( 13) 4.032506 3.540387 2.164795 1.086055 5.096982 4.068089 + H ( 14) 3.116919 2.886253 2.185550 1.086046 4.068089 3.532784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066042 + H ( 9) 2.484823 1.745817 + H ( 10) 3.597247 2.320505 3.000026 + H ( 11) 3.706469 2.636698 2.320505 1.745817 + H ( 12) 2.477029 3.706469 3.597247 2.484823 3.066042 + H ( 13) 3.812565 4.287406 4.004035 2.463711 2.460647 1.756475 + H ( 14) 2.565495 3.909173 3.027581 3.057193 2.535860 1.760293 + H ( 13) + H ( 14) 1.757961 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3345116676 1.82e-01 + 2 -155.4365757860 1.09e-02 + 3 -155.4597775550 2.83e-03 + 4 -155.4612668685 3.51e-04 + 5 -155.4612886434 1.85e-05 + 6 -155.4612887173 2.40e-06 + 7 -155.4612887183 4.24e-07 + 8 -155.4612887184 6.34e-08 + 9 -155.4612887184 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4612887184 + Total energy in the final basis set = -155.4612887184 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8448 -0.7409 + -0.6037 -0.5839 -0.5425 -0.5012 -0.5010 -0.4802 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6109 0.6171 0.6255 0.6795 0.6890 0.7282 0.7308 0.7453 + 0.7816 0.7913 0.7985 0.8138 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178611 + 2 C -0.096098 + 3 C -0.096098 + 4 C -0.178611 + 5 H 0.057453 + 6 H 0.055553 + 7 H 0.058680 + 8 H 0.052761 + 9 H 0.050262 + 10 H 0.050262 + 11 H 0.052761 + 12 H 0.058680 + 13 H 0.057453 + 14 H 0.055553 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9017 XY -0.1414 YY -26.5600 + XZ 0.0000 YZ -0.0000 ZZ -26.9944 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8297 XYZ 0.4353 + YYZ -1.2433 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0191 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.7096 XXXY -37.4208 XXYY -57.9629 + XYYY -40.0946 YYYY -79.7147 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1742 XYZZ -13.5492 YYZZ -34.1485 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.2293 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004721 -0.0012360 0.0012360 -0.0004721 0.0000035 0.0001369 + 2 -0.0035461 0.0069733 -0.0069732 0.0035460 -0.0001676 0.0000925 + 3 -0.0009645 0.0009060 0.0009061 -0.0009646 0.0000010 0.0000121 + 7 8 9 10 11 12 + 1 -0.0001640 -0.0000661 0.0000472 -0.0000472 0.0000661 0.0001640 + 2 0.0000083 0.0000580 0.0000165 -0.0000165 -0.0000580 -0.0000083 + 3 -0.0000399 -0.0000673 0.0001526 0.0001526 -0.0000673 -0.0000399 + 13 14 + 1 -0.0000035 -0.0001369 + 2 0.0001676 -0.0000925 + 3 0.0000010 0.0000121 + Max gradient component = 6.973E-03 + RMS gradient = 1.757E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461288718 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006261 0.019475 0.078482 0.082402 0.084398 0.111029 + 0.143532 0.160626 0.162659 0.227821 0.262390 0.284083 + 0.348414 0.351132 0.352259 0.354268 0.355129 0.587290 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002402 + Step Taken. Stepsize is 0.060935 + + Maximum Tolerance Cnvgd? + Gradient 0.000345 0.000300 NO + Displacement 0.039634 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.063514 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42589367 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541731 + C ( 3) 2.618549 1.554513 + C ( 4) 2.970507 2.618549 1.541731 + H ( 5) 1.086051 2.164723 3.538766 4.030415 + H ( 6) 1.086022 2.185713 2.878427 3.100784 1.757988 + H ( 7) 1.084732 2.181953 2.910729 2.743781 1.756570 1.760297 + H ( 8) 2.159228 1.088037 2.163216 3.483848 2.454999 2.540688 + H ( 9) 2.142672 1.088794 2.165493 3.108272 2.470105 3.058077 + H ( 10) 3.108272 2.165493 1.088794 2.142672 3.998908 3.021718 + H ( 11) 3.483848 2.163216 1.088037 2.159228 4.288540 3.902893 + H ( 12) 2.743781 2.910729 2.181953 1.084732 3.817756 2.552955 + H ( 13) 4.030415 3.538766 2.164723 1.086051 5.096037 4.057618 + H ( 14) 3.100784 2.878427 2.185713 1.086022 4.057618 3.505243 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.480633 1.745783 + H ( 10) 3.603827 2.320475 2.999379 + H ( 11) 3.708216 2.638683 2.320475 1.745783 + H ( 12) 2.497809 3.708216 3.603827 2.480633 3.065187 + H ( 13) 3.817756 4.288540 3.998908 2.470105 2.454999 1.756570 + H ( 14) 2.552955 3.902893 3.021718 3.058077 2.540688 1.760297 + H ( 13) + H ( 14) 1.757988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000145 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3351760936 1.82e-01 + 2 -155.4365976188 1.09e-02 + 3 -155.4597940275 2.83e-03 + 4 -155.4612827861 3.51e-04 + 5 -155.4613046079 1.84e-05 + 6 -155.4613046815 2.38e-06 + 7 -155.4613046825 4.22e-07 + 8 -155.4613046826 6.29e-08 + 9 -155.4613046826 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613046826 + Total energy in the final basis set = -155.4613046826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0257 -0.9372 -0.8448 -0.7409 + -0.6038 -0.5840 -0.5423 -0.5012 -0.5010 -0.4805 -0.4248 -0.4225 + -0.4184 + -- Virtual -- + 0.6108 0.6171 0.6259 0.6792 0.6898 0.7278 0.7303 0.7452 + 0.7814 0.7919 0.7980 0.8140 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178548 + 2 C -0.096096 + 3 C -0.096096 + 4 C -0.178548 + 5 H 0.057412 + 6 H 0.055609 + 7 H 0.058589 + 8 H 0.052728 + 9 H 0.050305 + 10 H 0.050305 + 11 H 0.052728 + 12 H 0.058589 + 13 H 0.057412 + 14 H 0.055609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9057 XY -0.1400 YY -26.5562 + XZ 0.0000 YZ -0.0000 ZZ -26.9971 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8283 XYZ 0.4473 + YYZ -1.2538 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.6049 XXXY -37.0207 XXYY -57.7979 + XYYY -39.8163 YYYY -79.3900 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1387 XYZZ -13.4618 YYZZ -34.0714 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3740 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002682 -0.0014798 0.0014798 -0.0002682 -0.0000172 0.0000905 + 2 -0.0033410 0.0066831 -0.0066831 0.0033410 -0.0001245 0.0000509 + 3 -0.0009176 0.0008200 0.0008202 -0.0009176 0.0000645 -0.0000762 + 7 8 9 10 11 12 + 1 -0.0001100 0.0000629 -0.0000586 0.0000586 -0.0000629 0.0001100 + 2 -0.0000819 0.0000874 -0.0000557 0.0000557 -0.0000874 0.0000819 + 3 -0.0000456 -0.0001194 0.0002742 0.0002742 -0.0001194 -0.0000456 + 13 14 + 1 0.0000172 -0.0000905 + 2 0.0001245 -0.0000509 + 3 0.0000645 -0.0000762 + Max gradient component = 6.683E-03 + RMS gradient = 1.687E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461304683 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003946 0.020055 0.078481 0.082403 0.084411 0.111101 + 0.144076 0.160624 0.162643 0.226266 0.262396 0.284074 + 0.348694 0.351406 0.352251 0.354314 0.354991 0.609954 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001016 + Step Taken. Stepsize is 0.041847 + + Maximum Tolerance Cnvgd? + Gradient 0.000807 0.000300 NO + Displacement 0.031743 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41747809 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541839 + C ( 3) 2.618788 1.554948 + C ( 4) 2.970331 2.618788 1.541839 + H ( 5) 1.086034 2.165086 3.539095 4.031715 + H ( 6) 1.086005 2.185654 2.874345 3.092580 1.757852 + H ( 7) 1.084736 2.182019 2.914840 2.749990 1.756649 1.760219 + H ( 8) 2.159804 1.088009 2.163592 3.484232 2.452514 2.544859 + H ( 9) 2.142285 1.088775 2.165932 3.108116 2.473788 3.057662 + H ( 10) 3.108116 2.165932 1.088775 2.142285 3.996402 3.018155 + H ( 11) 3.484232 2.163592 1.088009 2.159804 4.290206 3.899436 + H ( 12) 2.749990 2.914840 2.182019 1.084736 3.824210 2.547923 + H ( 13) 4.031715 3.539095 2.165086 1.086034 5.098034 4.053372 + H ( 14) 3.092580 2.874345 2.185654 1.086005 4.053372 3.489070 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065252 + H ( 9) 2.476591 1.745826 + H ( 10) 3.608588 2.321388 3.000134 + H ( 11) 3.711083 2.638468 2.321388 1.745826 + H ( 12) 2.514657 3.711083 3.608588 2.476591 3.065252 + H ( 13) 3.824210 4.290206 3.996402 2.473788 2.452514 1.756649 + H ( 14) 2.547923 3.899436 3.018155 3.057662 2.544859 1.760219 + H ( 13) + H ( 14) 1.757852 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343646640 1.82e-01 + 2 -155.4366043414 1.09e-02 + 3 -155.4598003125 2.83e-03 + 4 -155.4612893896 3.51e-04 + 5 -155.4613111923 1.84e-05 + 6 -155.4613112659 2.37e-06 + 7 -155.4613112669 4.22e-07 + 8 -155.4613112669 6.30e-08 + 9 -155.4613112670 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4613112670 + Total energy in the final basis set = -155.4613112670 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8447 -0.7410 + -0.6038 -0.5839 -0.5422 -0.5011 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4184 + -- Virtual -- + 0.6107 0.6171 0.6257 0.6790 0.6902 0.7274 0.7300 0.7451 + 0.7813 0.7921 0.7976 0.8141 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178544 + 2 C -0.096079 + 3 C -0.096079 + 4 C -0.178544 + 5 H 0.057418 + 6 H 0.055617 + 7 H 0.058557 + 8 H 0.052733 + 9 H 0.050299 + 10 H 0.050299 + 11 H 0.052733 + 12 H 0.058557 + 13 H 0.057418 + 14 H 0.055617 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9041 XY -0.1390 YY -26.5567 + XZ 0.0000 YZ -0.0000 ZZ -26.9973 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8311 XYZ 0.4574 + YYZ -1.2616 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0260 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.8768 XXXY -36.8120 XXYY -57.7539 + XYYY -39.6947 YYYY -79.2183 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.1686 XYZZ -13.4204 YYZZ -34.0279 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.4159 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003969 -0.0012181 0.0012181 -0.0003969 -0.0000416 0.0000453 + 2 -0.0034928 0.0068066 -0.0068066 0.0034928 -0.0000509 0.0000129 + 3 -0.0009710 0.0009536 0.0009537 -0.0009711 0.0000502 -0.0000733 + 7 8 9 10 11 12 + 1 -0.0000517 0.0000683 -0.0000296 0.0000296 -0.0000683 0.0000517 + 2 -0.0000764 0.0000243 -0.0000432 0.0000432 -0.0000243 0.0000764 + 3 -0.0000429 -0.0000870 0.0001704 0.0001704 -0.0000870 -0.0000429 + 13 14 + 1 0.0000416 -0.0000453 + 2 0.0000509 -0.0000129 + 3 0.0000502 -0.0000733 + Max gradient component = 6.807E-03 + RMS gradient = 1.720E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311267 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003659 0.019592 0.078480 0.082181 0.083888 0.110908 + 0.142597 0.160648 0.162529 0.213910 0.265341 0.284643 + 0.348531 0.351501 0.352116 0.354444 0.355029 0.505078 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000258 + Step Taken. Stepsize is 0.014744 + + Maximum Tolerance Cnvgd? + Gradient 0.000565 0.000300 NO + Displacement 0.012707 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40341906 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541850 + C ( 3) 2.619426 1.555153 + C ( 4) 2.971981 2.619426 1.541850 + H ( 5) 1.086075 2.165444 3.539790 4.033869 + H ( 6) 1.086001 2.185308 2.873400 3.091520 1.757827 + H ( 7) 1.084661 2.182042 2.916808 2.754041 1.756635 1.760174 + H ( 8) 2.160373 1.088036 2.163451 3.484679 2.452377 2.546338 + H ( 9) 2.141564 1.088727 2.165956 3.108168 2.474738 3.056858 + H ( 10) 3.108168 2.165956 1.088727 2.141564 3.995785 3.016814 + H ( 11) 3.484679 2.163451 1.088036 2.160373 4.290935 3.898488 + H ( 12) 2.754041 2.916808 2.182042 1.084661 3.828424 2.548516 + H ( 13) 4.033869 3.539790 2.165444 1.086075 5.100416 4.053742 + H ( 14) 3.091520 2.873400 2.185308 1.086001 4.053742 3.485293 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065540 + H ( 9) 2.474610 1.745974 + H ( 10) 3.610207 2.321442 3.000393 + H ( 11) 3.712804 2.637178 2.321442 1.745974 + H ( 12) 2.522193 3.712804 3.610207 2.474610 3.065540 + H ( 13) 3.828424 4.290935 3.995785 2.474738 2.452377 1.756635 + H ( 14) 2.548516 3.898488 3.016814 3.056858 2.546338 1.760174 + H ( 13) + H ( 14) 1.757827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341050503 1.82e-01 + 2 -155.4366047824 1.09e-02 + 3 -155.4598015975 2.83e-03 + 4 -155.4612908561 3.51e-04 + 5 -155.4613126403 1.84e-05 + 6 -155.4613127140 2.37e-06 + 7 -155.4613127150 4.23e-07 + 8 -155.4613127150 6.33e-08 + 9 -155.4613127150 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4613127150 + Total energy in the final basis set = -155.4613127150 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6255 0.6791 0.6903 0.7273 0.7300 0.7452 + 0.7813 0.7922 0.7975 0.8140 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178558 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178558 + 5 H 0.057437 + 6 H 0.055603 + 7 H 0.058567 + 8 H 0.052744 + 9 H 0.050278 + 10 H 0.050278 + 11 H 0.052744 + 12 H 0.058567 + 13 H 0.057437 + 14 H 0.055603 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9022 XY -0.1388 YY -26.5581 + XZ 0.0000 YZ -0.0000 ZZ -26.9969 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8346 XYZ 0.4623 + YYZ -1.2622 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0203 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1459 XXXY -36.7792 XXYY -57.7783 + XYYY -39.6950 YYYY -79.1899 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2046 XYZZ -13.4189 YYZZ -34.0139 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3700 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005372 -0.0011510 0.0011510 -0.0005372 -0.0000001 0.0000038 + 2 -0.0037461 0.0069918 -0.0069918 0.0037461 -0.0000060 -0.0000034 + 3 -0.0010223 0.0010064 0.0010066 -0.0010223 0.0000109 -0.0000128 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000172 -0.0000176 0.0000176 -0.0000172 0.0000008 + 2 -0.0000107 0.0000143 -0.0000136 0.0000136 -0.0000143 0.0000107 + 3 -0.0000017 -0.0000126 0.0000321 0.0000321 -0.0000126 -0.0000017 + 13 14 + 1 0.0000001 -0.0000038 + 2 0.0000060 0.0000034 + 3 0.0000109 -0.0000128 + Max gradient component = 6.992E-03 + RMS gradient = 1.781E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312715 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004014 0.018719 0.078504 0.081746 0.083513 0.110678 + 0.140067 0.160637 0.162359 0.204836 0.267817 0.284848 + 0.347644 0.350813 0.352206 0.354339 0.355977 0.451207 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001682 + + Maximum Tolerance Cnvgd? + Gradient 0.000107 0.000300 YES + Displacement 0.001472 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002155 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39778712 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061234 1.82e-01 + 2 -155.4366041438 1.09e-02 + 3 -155.4598015572 2.83e-03 + 4 -155.4612909285 3.51e-04 + 5 -155.4613127036 1.84e-05 + 6 -155.4613127773 2.37e-06 + 7 -155.4613127783 4.23e-07 + 8 -155.4613127784 6.33e-08 + 9 -155.4613127784 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4613127784 + Total energy in the final basis set = -155.4613127784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312778 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003875 0.018228 0.078529 0.081472 0.083443 0.109982 + 0.142470 0.160637 0.162182 0.199385 0.270961 0.285080 + 0.348744 0.351564 0.352944 0.354245 0.361982 0.454572 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000602 + + Maximum Tolerance Cnvgd? + Gradient 0.000012 0.000300 YES + Displacement 0.000390 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Final energy is -155.461312778391 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088024 +H 1 1.088719 2 106.662492 +C 1 1.541861 2 109.259978 3 -116.196065 0 +H 4 1.084657 1 111.162580 2 173.685767 0 +H 4 1.086007 1 111.340197 2 -65.383780 0 +H 4 1.086070 1 109.764425 2 54.210922 0 +C 1 1.555300 2 108.571807 3 117.016158 0 +H 8 1.088024 1 108.571807 2 -83.812825 0 +H 8 1.088719 1 108.734572 2 31.868210 0 +C 8 1.541861 1 115.520861 2 153.093583 0 +H 11 1.084657 8 111.162580 1 -63.585017 0 +H 11 1.086007 8 111.340197 1 57.345436 0 +H 11 1.086070 8 109.764425 1 176.940137 0 +$end + +PES scan, value: 30.0000 energy: -155.4613127784 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061380 1.82e-01 + 2 -155.4366041583 1.09e-02 + 3 -155.4598015717 2.83e-03 + 4 -155.4612909431 3.51e-04 + 5 -155.4613127182 1.84e-05 + 6 -155.4613127919 2.37e-06 + 7 -155.4613127929 4.23e-07 + 8 -155.4613127929 6.33e-08 + 9 -155.4613127930 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4613127930 + Total energy in the final basis set = -155.4613127930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312793 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.082568 0.082568 0.083940 0.083940 0.107009 0.107010 + 0.123747 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.220057 0.220059 0.272055 0.283548 0.283548 + 0.349611 0.349611 0.350420 0.350420 0.352708 0.352708 + 0.352782 0.352782 0.354374 0.354374 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03204077 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03433396 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.816873 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.01572979 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541858 + C ( 3) 2.618600 1.555277 + C ( 4) 3.067399 2.618600 1.541858 + H ( 5) 1.086075 2.165513 3.537779 4.111704 + H ( 6) 1.086005 2.185258 2.852239 3.257260 1.757809 + H ( 7) 1.084650 2.182048 2.937065 2.838879 1.756640 1.760170 + H ( 8) 2.085217 1.088031 2.164093 3.504894 2.371624 2.451814 + H ( 9) 2.213566 1.088718 2.161987 3.044643 2.550445 3.108193 + H ( 10) 3.044643 2.161987 1.088718 2.213566 3.934085 2.911491 + H ( 11) 3.504894 2.164093 1.088031 2.085217 4.308011 3.881761 + H ( 12) 2.838879 2.937065 2.182048 1.084650 3.909792 2.770086 + H ( 13) 4.111704 3.537779 2.165513 1.086075 5.165984 4.184941 + H ( 14) 3.257260 2.852239 2.185258 1.086005 4.184941 3.730475 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010585 + H ( 9) 2.569514 1.747385 + H ( 10) 3.562921 2.316325 2.993940 + H ( 11) 3.780918 2.639346 2.316325 1.747385 + H ( 12) 2.498754 3.780918 3.562921 2.569514 3.010585 + H ( 13) 3.909792 4.308011 3.934085 2.550445 2.371624 1.756640 + H ( 14) 2.770086 3.881761 2.911491 3.108193 2.451814 1.760170 + H ( 13) + H ( 14) 1.757809 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341611823 1.82e-01 + 2 -155.4344409866 1.09e-02 + 3 -155.4576559909 2.84e-03 + 4 -155.4591490722 3.49e-04 + 5 -155.4591705576 1.86e-05 + 6 -155.4591706325 2.44e-06 + 7 -155.4591706335 4.27e-07 + 8 -155.4591706336 6.39e-08 + 9 -155.4591706336 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4591706336 + Total energy in the final basis set = -155.4591706336 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0315 -11.0315 -1.0252 -0.9388 -0.8427 -0.7420 + -0.6037 -0.5835 -0.5427 -0.5046 -0.4958 -0.4830 -0.4300 -0.4171 + -0.4162 + -- Virtual -- + 0.6085 0.6094 0.6322 0.6740 0.6984 0.7229 0.7344 0.7497 + 0.7804 0.7864 0.7939 0.8132 0.8515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178668 + 2 C -0.096356 + 3 C -0.096356 + 4 C -0.178668 + 5 H 0.057611 + 6 H 0.057550 + 7 H 0.056407 + 8 H 0.051036 + 9 H 0.052420 + 10 H 0.052420 + 11 H 0.051036 + 12 H 0.056407 + 13 H 0.057611 + 14 H 0.057550 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0574 + Tot 0.0574 + Quadrupole Moments (Debye-Ang) + XX -26.9198 XY -0.0273 YY -26.3941 + XZ 0.0000 YZ -0.0000 ZZ -27.1029 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5180 XYZ 0.3651 + YYZ -0.9158 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8881 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9717 XXXY -40.1747 XXYY -60.0902 + XYYY -43.1652 YYYY -85.7193 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.0395 XYZZ -14.7344 YYZZ -34.6441 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.6037 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007378 0.0029375 -0.0029375 0.0007378 0.0000733 0.0014768 + 2 0.0118689 -0.0132090 0.0132089 -0.0118688 0.0000539 0.0006107 + 3 0.0053288 -0.0061509 -0.0061512 0.0053291 0.0000900 -0.0018717 + 7 8 9 10 11 12 + 1 -0.0007422 0.0047636 -0.0053622 0.0053622 -0.0047636 0.0007422 + 2 -0.0008996 0.0055577 -0.0009305 0.0009307 -0.0055578 0.0008996 + 3 0.0021424 -0.0087522 0.0092136 0.0092135 -0.0087521 0.0021424 + 13 14 + 1 -0.0000733 -0.0014768 + 2 -0.0000539 -0.0006107 + 3 0.0000900 -0.0018717 + Max gradient component = 1.321E-02 + RMS gradient = 5.553E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459170634 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.518 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932155 0.045000 0.059266 0.077908 0.077940 0.082568 + 0.082578 0.083940 0.084267 0.107009 0.107010 0.149239 + 0.160000 0.181345 0.220059 0.231412 0.273378 0.283548 + 0.283597 0.349611 0.349830 0.350420 0.350947 0.352708 + 0.352710 0.352782 0.352827 0.354374 0.354726 1.084082 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00053471 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401211 + Step Taken. Stepsize is 0.161613 + + Maximum Tolerance Cnvgd? + Gradient 0.026136 0.000300 NO + Displacement 0.119928 0.001200 NO + Energy change 0.002142 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.192383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.25841072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542270 + C ( 3) 2.605885 1.552024 + C ( 4) 3.038188 2.605885 1.542270 + H ( 5) 1.085992 2.166622 3.528026 4.084155 + H ( 6) 1.085649 2.172575 2.819420 3.219614 1.759726 + H ( 7) 1.085592 2.194593 2.936971 2.814414 1.755811 1.760271 + H ( 8) 2.114476 1.089215 2.145923 3.489652 2.406304 2.467423 + H ( 9) 2.192124 1.087583 2.180244 3.037626 2.527728 3.083419 + H ( 10) 3.037626 2.180244 1.087583 2.192124 3.934987 2.874297 + H ( 11) 3.489652 2.145923 1.089215 2.114476 4.292842 3.845229 + H ( 12) 2.814414 2.936971 2.194593 1.085592 3.882997 2.745024 + H ( 13) 4.084155 3.528026 2.166622 1.085992 5.140463 4.146488 + H ( 14) 3.219614 2.819420 2.172575 1.085649 4.146488 3.694392 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041713 + H ( 9) 2.559558 1.746118 + H ( 10) 3.554183 2.335174 3.032730 + H ( 11) 3.789817 2.582350 2.335174 1.746118 + H ( 12) 2.464374 3.789817 3.554183 2.559558 3.041713 + H ( 13) 3.882997 4.292842 3.934987 2.527728 2.406304 1.755811 + H ( 14) 2.745024 3.845229 2.874297 3.083419 2.467423 1.760271 + H ( 13) + H ( 14) 1.759726 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000122 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359658649 1.82e-01 + 2 -155.4369208248 1.09e-02 + 3 -155.4600988469 2.83e-03 + 4 -155.4615876555 3.50e-04 + 5 -155.4616092544 1.83e-05 + 6 -155.4616093268 2.38e-06 + 7 -155.4616093278 3.98e-07 + 8 -155.4616093279 5.67e-08 + 9 -155.4616093279 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 1.00s + SCF energy in the final basis set = -155.4616093279 + Total energy in the final basis set = -155.4616093279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0380 -11.0310 -11.0309 -1.0261 -0.9377 -0.8430 -0.7426 + -0.6029 -0.5832 -0.5438 -0.5034 -0.4983 -0.4797 -0.4291 -0.4196 + -0.4179 + -- Virtual -- + 0.6154 0.6177 0.6254 0.6805 0.6879 0.7245 0.7341 0.7471 + 0.7815 0.7878 0.7966 0.8103 0.8491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178749 + 2 C -0.095711 + 3 C -0.095711 + 4 C -0.178749 + 5 H 0.057159 + 6 H 0.056685 + 7 H 0.057005 + 8 H 0.051217 + 9 H 0.052392 + 10 H 0.052392 + 11 H 0.051217 + 12 H 0.057005 + 13 H 0.057159 + 14 H 0.056685 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0626 + Tot 0.0626 + Quadrupole Moments (Debye-Ang) + XX -26.9346 XY -0.1338 YY -26.4969 + XZ 0.0000 YZ -0.0000 ZZ -27.0234 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6036 XYZ 0.3864 + YYZ -0.9036 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.8724 XXXY -39.1823 XXYY -59.5037 + XYYY -42.0783 YYYY -84.7078 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.5755 XYZZ -14.2536 YYZZ -34.7979 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.8389 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010025 0.0013367 -0.0013367 0.0010025 -0.0000199 -0.0000093 + 2 0.0051418 -0.0152405 0.0152404 -0.0051417 -0.0003926 -0.0001504 + 3 0.0018147 -0.0035518 -0.0035521 0.0018148 0.0001737 0.0001138 + 7 8 9 10 11 12 + 1 0.0003094 0.0005612 -0.0005014 0.0005014 -0.0005612 -0.0003094 + 2 -0.0000068 0.0042931 0.0012915 -0.0012914 -0.0042932 0.0000068 + 3 -0.0004703 -0.0040663 0.0059862 0.0059863 -0.0040662 -0.0004703 + 13 14 + 1 0.0000199 0.0000093 + 2 0.0003926 0.0001504 + 3 0.0001737 0.0001138 + Max gradient component = 1.524E-02 + RMS gradient = 4.088E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461609328 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.998 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921471 0.033979 0.045003 0.066485 0.077904 0.077908 + 0.082536 0.082568 0.083940 0.084411 0.106972 0.107010 + 0.134513 0.138981 0.159862 0.160000 0.190352 0.259380 + 0.278547 0.283548 0.284536 0.349611 0.349890 0.351296 + 0.352708 0.352713 0.352782 0.353004 0.354374 0.358317 + 1.103685 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000001 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00249320 + Step Taken. Stepsize is 0.258424 + + Maximum Tolerance Cnvgd? + Gradient 0.007034 0.000300 NO + Displacement 0.164176 0.001200 NO + Energy change -0.002439 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213358 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26914600 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.606972 1.550818 + C ( 4) 3.043506 2.606972 1.542086 + H ( 5) 1.086109 2.170932 3.532154 4.086950 + H ( 6) 1.085977 2.172484 2.828779 3.239304 1.758562 + H ( 7) 1.084897 2.189752 2.923934 2.802715 1.756853 1.760057 + H ( 8) 2.146301 1.089478 2.143499 3.495536 2.445911 2.507628 + H ( 9) 2.162907 1.087312 2.178368 3.013643 2.503553 3.062868 + H ( 10) 3.013643 2.178368 1.087312 2.162907 3.925664 2.847369 + H ( 11) 3.495536 2.143499 1.089478 2.146301 4.297724 3.848707 + H ( 12) 2.802715 2.923934 2.189752 1.084897 3.868355 2.755793 + H ( 13) 4.086950 3.532154 2.170932 1.086109 5.142747 4.159667 + H ( 14) 3.239304 2.828779 2.172484 1.085977 4.159667 3.726681 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061862 + H ( 9) 2.515910 1.746680 + H ( 10) 3.507272 2.360672 3.046436 + H ( 11) 3.799502 2.534379 2.360672 1.746680 + H ( 12) 2.429520 3.799502 3.507272 2.515910 3.061862 + H ( 13) 3.868355 4.297724 3.925664 2.503553 2.445911 1.756853 + H ( 14) 2.755793 3.848707 2.847369 3.062868 2.507628 1.760057 + H ( 13) + H ( 14) 1.758562 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000121 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377287343 1.82e-01 + 2 -155.4385837460 1.09e-02 + 3 -155.4617725142 2.83e-03 + 4 -155.4632592862 3.49e-04 + 5 -155.4632807868 1.84e-05 + 6 -155.4632808598 2.43e-06 + 7 -155.4632808609 4.15e-07 + 8 -155.4632808610 6.35e-08 + 9 -155.4632808610 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4632808610 + Total energy in the final basis set = -155.4632808610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0310 -11.0309 -1.0263 -0.9375 -0.8434 -0.7430 + -0.6014 -0.5840 -0.5449 -0.5035 -0.4999 -0.4776 -0.4273 -0.4229 + -0.4183 + -- Virtual -- + 0.6170 0.6203 0.6260 0.6819 0.6845 0.7264 0.7349 0.7472 + 0.7828 0.7889 0.8006 0.8075 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179184 + 2 C -0.095258 + 3 C -0.095258 + 4 C -0.179184 + 5 H 0.057390 + 6 H 0.055834 + 7 H 0.057966 + 8 H 0.051818 + 9 H 0.051433 + 10 H 0.051433 + 11 H 0.051818 + 12 H 0.057966 + 13 H 0.057390 + 14 H 0.055834 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0520 + Tot 0.0520 + Quadrupole Moments (Debye-Ang) + XX -26.9220 XY -0.1645 YY -26.5843 + XZ 0.0000 YZ -0.0000 ZZ -26.9671 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7377 XYZ 0.4367 + YYZ -1.0204 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8317 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.1588 XXXY -39.6741 XXYY -59.6551 + XYYY -42.5951 YYYY -85.5172 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.4867 XYZZ -14.2095 YYZZ -35.1235 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -127.1083 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008082 -0.0002913 0.0002913 -0.0008082 0.0001252 -0.0003475 + 2 -0.0015767 -0.0065341 0.0065341 0.0015767 0.0001760 -0.0001248 + 3 -0.0007293 -0.0010493 -0.0010494 -0.0007293 -0.0002676 0.0008861 + 7 8 9 10 11 12 + 1 0.0001774 -0.0011601 0.0012687 -0.0012687 0.0011601 -0.0001774 + 2 0.0004608 0.0019733 0.0019173 -0.0019173 -0.0019733 -0.0004608 + 3 -0.0004059 -0.0004303 0.0019963 0.0019963 -0.0004303 -0.0004059 + 13 14 + 1 -0.0001252 0.0003475 + 2 -0.0001760 0.0001249 + 3 -0.0002676 0.0008861 + Max gradient component = 6.534E-03 + RMS gradient = 1.742E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463280861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.999 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.883301 0.020438 0.045031 0.077908 0.077979 0.082568 + 0.082692 0.083940 0.084611 0.106917 0.107010 0.144686 + 0.160000 0.161974 0.203184 0.261731 0.279312 0.283548 + 0.285433 0.350052 0.350420 0.352474 0.352708 0.352768 + 0.352782 0.353524 0.354374 0.358782 1.169985 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001521 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085854 + Step Taken. Stepsize is 0.187456 + + Maximum Tolerance Cnvgd? + Gradient 0.006156 0.000300 NO + Displacement 0.112987 0.001200 NO + Energy change -0.001672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.172085 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.44005286 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541270 + C ( 3) 2.600746 1.548758 + C ( 4) 3.029587 2.600746 1.541270 + H ( 5) 1.085841 2.167055 3.525584 4.067644 + H ( 6) 1.086252 2.180065 2.839859 3.247502 1.758639 + H ( 7) 1.085046 2.183898 2.903052 2.768105 1.757650 1.759589 + H ( 8) 2.162155 1.088617 2.150476 3.500108 2.459466 2.539855 + H ( 9) 2.150246 1.088728 2.166891 2.978377 2.489397 3.059956 + H ( 10) 2.978377 2.166891 1.088728 2.150246 3.900095 2.820682 + H ( 11) 3.500108 2.150476 1.088617 2.162155 4.300887 3.858860 + H ( 12) 2.768105 2.903052 2.183898 1.085046 3.829372 2.747714 + H ( 13) 4.067644 3.525584 2.167055 1.085841 5.120975 4.156226 + H ( 14) 3.247502 2.839859 2.180065 1.086252 4.156226 3.752787 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069192 + H ( 9) 2.487783 1.748681 + H ( 10) 3.454781 2.379922 3.041245 + H ( 11) 3.799168 2.522730 2.379922 1.748681 + H ( 12) 2.370022 3.799168 3.454781 2.487783 3.069192 + H ( 13) 3.829372 4.300887 3.900095 2.489397 2.459466 1.757650 + H ( 14) 2.747714 3.858860 2.820682 3.059956 2.539855 1.759589 + H ( 13) + H ( 14) 1.758639 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419595569 1.82e-01 + 2 -155.4390594456 1.09e-02 + 3 -155.4622418500 2.83e-03 + 4 -155.4637254419 3.48e-04 + 5 -155.4637467308 1.82e-05 + 6 -155.4637468029 2.26e-06 + 7 -155.4637468038 4.07e-07 + 8 -155.4637468038 6.31e-08 + 9 -155.4637468038 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4637468038 + Total energy in the final basis set = -155.4637468038 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0311 -11.0310 -1.0271 -0.9372 -0.8436 -0.7429 + -0.6004 -0.5858 -0.5448 -0.5031 -0.5011 -0.4767 -0.4258 -0.4249 + -0.4186 + -- Virtual -- + 0.6141 0.6234 0.6309 0.6800 0.6828 0.7258 0.7350 0.7502 + 0.7832 0.7898 0.8043 0.8062 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179230 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179230 + 5 H 0.057455 + 6 H 0.055558 + 7 H 0.058472 + 8 H 0.052353 + 9 H 0.050445 + 10 H 0.050445 + 11 H 0.052353 + 12 H 0.058472 + 13 H 0.057455 + 14 H 0.055558 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -26.9434 XY -0.1634 YY -26.6171 + XZ 0.0000 YZ -0.0000 ZZ -26.9380 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8137 XYZ 0.4796 + YYZ -1.1560 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8959 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.0794 XXXY -39.9631 XXYY -59.3879 + XYYY -42.8288 YYYY -86.3870 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.9955 XYZZ -14.1143 YYZZ -35.4256 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000331 -0.0005812 0.0005812 0.0000331 -0.0001850 -0.0000518 + 2 -0.0032377 0.0028561 -0.0028561 0.0032377 -0.0000593 0.0000723 + 3 -0.0012602 0.0006895 0.0006896 -0.0012602 0.0002349 0.0001378 + 7 8 9 10 11 12 + 1 -0.0004084 -0.0010263 0.0006453 -0.0006453 0.0010263 0.0004084 + 2 0.0001273 0.0001446 0.0003367 -0.0003367 -0.0001446 -0.0001273 + 3 -0.0005758 0.0004698 0.0003040 0.0003040 0.0004698 -0.0005758 + 13 14 + 1 0.0001850 0.0000518 + 2 0.0000593 -0.0000723 + 3 0.0002349 0.0001378 + Max gradient component = 3.238E-03 + RMS gradient = 1.060E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746804 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860672 0.018633 0.045342 0.077908 0.078204 0.082568 + 0.082661 0.083940 0.084338 0.107010 0.107994 0.144247 + 0.160000 0.160009 0.163116 0.205297 0.220059 0.256465 + 0.283345 0.283548 0.285219 0.349611 0.350199 0.352081 + 0.352708 0.352782 0.352827 0.354250 0.354374 0.357434 + 1.204806 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00009382 + Step Taken. Stepsize is 0.039541 + + Maximum Tolerance Cnvgd? + Gradient 0.003989 0.000300 NO + Displacement 0.026699 0.001200 NO + Energy change -0.000466 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058825 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27288447 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541693 + C ( 3) 2.608098 1.551675 + C ( 4) 3.046067 2.608098 1.541693 + H ( 5) 1.086075 2.168734 3.532818 4.083452 + H ( 6) 1.086124 2.181345 2.850265 3.265904 1.758750 + H ( 7) 1.084480 2.182465 2.908666 2.786033 1.755783 1.759909 + H ( 8) 2.161198 1.088368 2.156912 3.508825 2.458004 2.542566 + H ( 9) 2.147059 1.088728 2.165407 2.978823 2.488056 3.058224 + H ( 10) 2.978823 2.165407 1.088728 2.147059 3.902106 2.824256 + H ( 11) 3.508825 2.156912 1.088368 2.161198 4.309532 3.868608 + H ( 12) 2.786033 2.908666 2.182465 1.084480 3.847831 2.767928 + H ( 13) 4.083452 3.532818 2.168734 1.086075 5.136243 4.174366 + H ( 14) 3.265904 2.850265 2.181345 1.086124 4.174366 3.770892 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.479893 1.748924 + H ( 10) 3.453752 2.386521 3.039041 + H ( 11) 3.807568 2.529362 2.386521 1.748924 + H ( 12) 2.390745 3.807568 3.453752 2.479893 3.066702 + H ( 13) 3.847831 4.309532 3.902106 2.488056 2.458004 1.755783 + H ( 14) 2.767928 3.868608 2.824256 3.058224 2.542566 1.759909 + H ( 13) + H ( 14) 1.758750 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376030089 1.82e-01 + 2 -155.4390628930 1.09e-02 + 3 -155.4622746773 2.83e-03 + 4 -155.4637614324 3.47e-04 + 5 -155.4637827118 1.83e-05 + 6 -155.4637827846 2.34e-06 + 7 -155.4637827856 4.11e-07 + 8 -155.4637827856 6.26e-08 + 9 -155.4637827856 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4637827856 + Total energy in the final basis set = -155.4637827856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0312 -11.0312 -1.0264 -0.9377 -0.8433 -0.7432 + -0.6002 -0.5854 -0.5450 -0.5035 -0.5003 -0.4767 -0.4258 -0.4250 + -0.4186 + -- Virtual -- + 0.6118 0.6224 0.6320 0.6808 0.6834 0.7248 0.7355 0.7509 + 0.7835 0.7886 0.8041 0.8061 0.8353 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179365 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179365 + 5 H 0.057585 + 6 H 0.055604 + 7 H 0.058478 + 8 H 0.052525 + 9 H 0.050219 + 10 H 0.050219 + 11 H 0.052525 + 12 H 0.058478 + 13 H 0.057585 + 14 H 0.055604 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.9150 XY -0.1494 YY -26.6203 + XZ 0.0000 YZ -0.0000 ZZ -26.9463 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8274 XYZ 0.4987 + YYZ -1.1792 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.8668 XXXY -40.5065 XXYY -59.8110 + XYYY -43.4028 YYYY -86.9384 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.2146 XYZZ -14.2803 YYZZ -35.4738 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.5744 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006456 0.0002326 -0.0002325 -0.0006456 0.0000965 0.0000397 + 2 -0.0031753 0.0053885 -0.0053885 0.0031752 -0.0000736 -0.0000076 + 3 -0.0013204 0.0014050 0.0014051 -0.0013205 -0.0002278 0.0002360 + 7 8 9 10 11 12 + 1 0.0000133 -0.0001739 0.0002359 -0.0002359 0.0001739 -0.0000133 + 2 0.0002494 0.0000385 0.0002393 -0.0002393 -0.0000385 -0.0002494 + 3 0.0000716 0.0000554 -0.0002197 -0.0002197 0.0000554 0.0000716 + 13 14 + 1 -0.0000965 -0.0000397 + 2 0.0000736 0.0000076 + 3 -0.0002278 0.0002360 + Max gradient component = 5.389E-03 + RMS gradient = 1.442E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463782786 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019084 0.042511 0.078224 0.082174 0.083718 0.108557 + 0.140323 0.160150 0.164092 0.197963 0.249238 0.283958 + 0.341943 0.350588 0.351606 0.352809 0.354184 0.416947 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001514 + Step Taken. Stepsize is 0.011166 + + Maximum Tolerance Cnvgd? + Gradient 0.001251 0.000300 NO + Displacement 0.008659 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019837 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.34104538 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541475 + C ( 3) 2.605261 1.549989 + C ( 4) 3.040648 2.605261 1.541475 + H ( 5) 1.086038 2.167668 3.529610 4.078122 + H ( 6) 1.086183 2.182278 2.848035 3.260361 1.758843 + H ( 7) 1.084656 2.181732 2.906058 2.780203 1.756135 1.760175 + H ( 8) 2.160601 1.088348 2.156359 3.507129 2.455749 2.543885 + H ( 9) 2.148352 1.088862 2.163448 2.975653 2.489246 3.059963 + H ( 10) 2.975653 2.163448 1.088862 2.148352 3.898058 2.821569 + H ( 11) 3.507129 2.156359 1.088348 2.160601 4.307740 3.867444 + H ( 12) 2.780203 2.906058 2.181732 1.084656 3.842129 2.760495 + H ( 13) 4.078122 3.529610 2.167668 1.086038 5.130950 4.168849 + H ( 14) 3.260361 2.848035 2.182278 1.086183 4.168849 3.765283 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065841 + H ( 9) 2.479683 1.748828 + H ( 10) 3.451883 2.384936 3.037014 + H ( 11) 3.805083 2.530523 2.384936 1.748828 + H ( 12) 2.385926 3.805083 3.451883 2.479683 3.065841 + H ( 13) 3.842129 4.307740 3.898058 2.489246 2.455749 1.756135 + H ( 14) 2.760495 3.867444 2.821569 3.059963 2.543885 1.760175 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400935768 1.82e-01 + 2 -155.4390806729 1.09e-02 + 3 -155.4622850477 2.83e-03 + 4 -155.4637703850 3.48e-04 + 5 -155.4637917189 1.83e-05 + 6 -155.4637917912 2.31e-06 + 7 -155.4637917922 4.06e-07 + 8 -155.4637917922 6.17e-08 + 9 -155.4637917922 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4637917922 + Total energy in the final basis set = -155.4637917922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0267 -0.9376 -0.8434 -0.7431 + -0.6003 -0.5858 -0.5449 -0.5034 -0.5003 -0.4769 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6121 0.6223 0.6327 0.6812 0.6829 0.7247 0.7353 0.7512 + 0.7834 0.7889 0.8043 0.8063 0.8357 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179284 + 2 C -0.095073 + 3 C -0.095073 + 4 C -0.179284 + 5 H 0.057544 + 6 H 0.055638 + 7 H 0.058448 + 8 H 0.052498 + 9 H 0.050229 + 10 H 0.050229 + 11 H 0.052498 + 12 H 0.058448 + 13 H 0.057544 + 14 H 0.055638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1489 YY -26.6145 + XZ 0.0000 YZ -0.0000 ZZ -26.9488 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8205 XYZ 0.4992 + YYZ -1.1846 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1787 XXXY -40.3603 XXYY -59.6649 + XYYY -43.2604 YYYY -86.8493 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.1064 XYZZ -14.2347 YYZZ -35.4566 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.6725 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002385 -0.0005519 0.0005519 -0.0002385 0.0000411 0.0001065 + 2 -0.0027490 0.0052744 -0.0052744 0.0027490 -0.0001271 0.0000786 + 3 -0.0011314 0.0010945 0.0010946 -0.0011315 -0.0000565 0.0000673 + 7 8 9 10 11 12 + 1 -0.0001154 -0.0000889 0.0000346 -0.0000346 0.0000889 0.0001154 + 2 0.0000525 0.0000574 0.0000343 -0.0000343 -0.0000574 -0.0000525 + 3 0.0000134 -0.0000125 0.0000252 0.0000252 -0.0000125 0.0000134 + 13 14 + 1 -0.0000411 -0.0001065 + 2 0.0001271 -0.0000786 + 3 -0.0000565 0.0000673 + Max gradient component = 5.274E-03 + RMS gradient = 1.350E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463791792 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019075 0.026782 0.078226 0.082629 0.084148 0.108622 + 0.142450 0.160247 0.163900 0.212628 0.255658 0.284154 + 0.346852 0.350779 0.351737 0.352842 0.355437 0.465705 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000517 + Step Taken. Stepsize is 0.013516 + + Maximum Tolerance Cnvgd? + Gradient 0.000217 0.000300 YES + Displacement 0.009813 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015028 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.35510915 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541457 + C ( 3) 2.604545 1.549843 + C ( 4) 3.038799 2.604545 1.541457 + H ( 5) 1.085996 2.167339 3.528747 4.076868 + H ( 6) 1.086173 2.182515 2.846131 3.256176 1.758830 + H ( 7) 1.084728 2.181740 2.906713 2.779976 1.756226 1.760174 + H ( 8) 2.160261 1.088331 2.156510 3.506734 2.453969 2.544902 + H ( 9) 2.148955 1.088931 2.163539 2.975402 2.490630 3.060565 + H ( 10) 2.975402 2.163539 1.088931 2.148955 3.896723 2.820370 + H ( 11) 3.506734 2.156510 1.088331 2.160261 4.307516 3.866201 + H ( 12) 2.779976 2.906713 2.181740 1.084728 3.842403 2.756358 + H ( 13) 4.076868 3.528747 2.167339 1.085996 5.129960 4.165883 + H ( 14) 3.256176 2.846131 2.182515 1.086173 4.165883 3.759079 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065516 + H ( 9) 2.479315 1.748707 + H ( 10) 3.453683 2.384941 3.037117 + H ( 11) 3.805208 2.531599 2.384941 1.748707 + H ( 12) 2.388883 3.805208 3.453683 2.479315 3.065516 + H ( 13) 3.842403 4.307516 3.896723 2.490630 2.453969 1.756226 + H ( 14) 2.756358 3.866201 2.820370 3.060565 2.544902 1.760174 + H ( 13) + H ( 14) 1.758830 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000119 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3402322141 1.82e-01 + 2 -155.4390870212 1.09e-02 + 3 -155.4622896037 2.83e-03 + 4 -155.4637747852 3.48e-04 + 5 -155.4637961394 1.83e-05 + 6 -155.4637962116 2.31e-06 + 7 -155.4637962126 4.05e-07 + 8 -155.4637962126 6.14e-08 + 9 -155.4637962126 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4637962126 + Total energy in the final basis set = -155.4637962126 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8434 -0.7431 + -0.6004 -0.5858 -0.5448 -0.5034 -0.5003 -0.4770 -0.4259 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6327 0.6813 0.6828 0.7246 0.7352 0.7512 + 0.7834 0.7889 0.8041 0.8064 0.8359 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179270 + 2 C -0.095063 + 3 C -0.095063 + 4 C -0.179270 + 5 H 0.057529 + 6 H 0.055659 + 7 H 0.058423 + 8 H 0.052478 + 9 H 0.050243 + 10 H 0.050243 + 11 H 0.052478 + 12 H 0.058423 + 13 H 0.057529 + 14 H 0.055659 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9260 XY -0.1488 YY -26.6127 + XZ 0.0000 YZ -0.0000 ZZ -26.9499 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8152 XYZ 0.5007 + YYZ -1.1881 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9139 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.0659 XXXY -40.2528 XXYY -59.6107 + XYYY -43.1769 YYYY -86.7570 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0856 XYZZ -14.2092 YYZZ -35.4358 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.7344 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001360 -0.0005728 0.0005728 -0.0001360 -0.0000067 0.0001209 + 2 -0.0025795 0.0051175 -0.0051175 0.0025794 -0.0001390 0.0000736 + 3 -0.0010718 0.0010145 0.0010146 -0.0010718 0.0000032 0.0000091 + 7 8 9 10 11 12 + 1 -0.0001291 -0.0000405 0.0000432 -0.0000432 0.0000405 0.0001291 + 2 0.0000051 0.0000532 -0.0000275 0.0000275 -0.0000532 -0.0000051 + 3 -0.0000281 -0.0000564 0.0001295 0.0001295 -0.0000564 -0.0000281 + 13 14 + 1 0.0000067 -0.0001209 + 2 0.0001390 -0.0000736 + 3 0.0000032 0.0000091 + Max gradient component = 5.117E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463796213 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005289 0.021074 0.078703 0.082892 0.084228 0.109753 + 0.141993 0.160396 0.166662 0.225278 0.259275 0.284095 + 0.346968 0.350780 0.352237 0.354186 0.356364 0.552015 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001810 + Step Taken. Stepsize is 0.057436 + + Maximum Tolerance Cnvgd? + Gradient 0.000285 0.000300 YES + Displacement 0.037371 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38942863 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541472 + C ( 3) 2.602865 1.549348 + C ( 4) 3.034609 2.602865 1.541472 + H ( 5) 1.085985 2.167312 3.526966 4.075471 + H ( 6) 1.086158 2.182634 2.838592 3.241312 1.758843 + H ( 7) 1.084822 2.181665 2.910696 2.783238 1.756372 1.760192 + H ( 8) 2.159956 1.088345 2.156696 3.505859 2.448978 2.549676 + H ( 9) 2.149878 1.088956 2.163284 2.974046 2.496688 3.061142 + H ( 10) 2.974046 2.163284 1.088956 2.149878 3.891480 2.813981 + H ( 11) 3.505859 2.156696 1.088345 2.159956 4.307738 3.860743 + H ( 12) 2.783238 2.910696 2.181665 1.084822 3.847870 2.742873 + H ( 13) 4.075471 3.526966 2.167312 1.085985 5.129915 4.156713 + H ( 14) 3.241312 2.838592 2.182634 1.086158 4.156713 3.734972 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064742 + H ( 9) 2.475487 1.748614 + H ( 10) 3.460445 2.384917 3.036877 + H ( 11) 3.807312 2.533325 2.384917 1.748614 + H ( 12) 2.406040 3.807312 3.460445 2.475487 3.064742 + H ( 13) 3.847870 4.307738 3.891480 2.496688 2.448978 1.756372 + H ( 14) 2.742873 3.860743 2.813981 3.061142 2.549676 1.760192 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406775855 1.82e-01 + 2 -155.4391044195 1.09e-02 + 3 -155.4623017532 2.83e-03 + 4 -155.4637864915 3.48e-04 + 5 -155.4638078879 1.82e-05 + 6 -155.4638079598 2.29e-06 + 7 -155.4638079608 4.02e-07 + 8 -155.4638079608 6.09e-08 + 9 -155.4638079608 7.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4638079608 + Total energy in the final basis set = -155.4638079608 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0269 -0.9374 -0.8434 -0.7431 + -0.6005 -0.5858 -0.5446 -0.5034 -0.5002 -0.4772 -0.4259 -0.4247 + -0.4187 + -- Virtual -- + 0.6124 0.6222 0.6326 0.6814 0.6830 0.7244 0.7351 0.7512 + 0.7832 0.7890 0.8034 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179222 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179222 + 5 H 0.057494 + 6 H 0.055691 + 7 H 0.058363 + 8 H 0.052442 + 9 H 0.050284 + 10 H 0.050284 + 11 H 0.052442 + 12 H 0.058363 + 13 H 0.057494 + 14 H 0.055691 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0362 + Tot 0.0362 + Quadrupole Moments (Debye-Ang) + XX -26.9291 XY -0.1479 YY -26.6093 + XZ 0.0000 YZ -0.0000 ZZ -26.9528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8092 XYZ 0.5113 + YYZ -1.2022 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9489 XXXY -39.8726 XXYY -59.4625 + XYYY -42.9216 YYYY -86.4390 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0496 XYZZ -14.1275 YYZZ -35.3573 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.8782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000237 -0.0007687 0.0007687 0.0000237 -0.0000299 0.0000875 + 2 -0.0023853 0.0048075 -0.0048075 0.0023853 -0.0001044 0.0000453 + 3 -0.0010095 0.0009005 0.0009006 -0.0010095 0.0000740 -0.0000628 + 7 8 9 10 11 12 + 1 -0.0000797 0.0000612 -0.0000162 0.0000162 -0.0000612 0.0000797 + 2 -0.0000704 0.0000618 -0.0000849 0.0000849 -0.0000618 0.0000704 + 3 -0.0000516 -0.0000878 0.0002372 0.0002372 -0.0000878 -0.0000516 + 13 14 + 1 0.0000299 -0.0000875 + 2 0.0001044 -0.0000453 + 3 0.0000740 -0.0000628 + Max gradient component = 4.808E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463807961 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003556 0.021779 0.078732 0.082899 0.084195 0.109820 + 0.142164 0.160398 0.166653 0.222697 0.259247 0.284052 + 0.347380 0.350945 0.352213 0.354162 0.356299 0.564832 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000616 + Step Taken. Stepsize is 0.033278 + + Maximum Tolerance Cnvgd? + Gradient 0.000536 0.000300 NO + Displacement 0.025191 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.032832 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38608072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541550 + C ( 3) 2.602918 1.549723 + C ( 4) 3.034074 2.602918 1.541550 + H ( 5) 1.085972 2.167734 3.527104 4.076526 + H ( 6) 1.086156 2.182484 2.835036 3.234472 1.758770 + H ( 7) 1.084818 2.181655 2.913735 2.786998 1.756445 1.760111 + H ( 8) 2.160504 1.088324 2.157014 3.506017 2.447376 2.553011 + H ( 9) 2.149535 1.088934 2.163652 2.973669 2.499798 3.060608 + H ( 10) 2.973669 2.163652 1.088934 2.149535 3.889202 2.810390 + H ( 11) 3.506017 2.157014 1.088324 2.160504 4.308587 3.857908 + H ( 12) 2.786998 2.913735 2.181655 1.084818 3.852792 2.737209 + H ( 13) 4.076526 3.527104 2.167734 1.085972 5.131739 4.153248 + H ( 14) 3.234472 2.835036 2.182484 1.086156 4.153248 3.722591 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064758 + H ( 9) 2.472234 1.748718 + H ( 10) 3.464108 2.385812 3.037396 + H ( 11) 3.809467 2.533162 2.385812 1.748718 + H ( 12) 2.417572 3.809467 3.464108 2.472234 3.064758 + H ( 13) 3.852792 4.308587 3.889202 2.499798 2.447376 1.756445 + H ( 14) 2.737209 3.857908 2.810390 3.060608 2.553011 1.760111 + H ( 13) + H ( 14) 1.758770 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400162592 1.82e-01 + 2 -155.4391094921 1.09e-02 + 3 -155.4623055234 2.83e-03 + 4 -155.4637904679 3.48e-04 + 5 -155.4638118425 1.82e-05 + 6 -155.4638119144 2.28e-06 + 7 -155.4638119153 4.03e-07 + 8 -155.4638119154 6.10e-08 + 9 -155.4638119154 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4638119154 + Total energy in the final basis set = -155.4638119154 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5858 -0.5445 -0.5035 -0.5001 -0.4772 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6324 0.6812 0.6834 0.7242 0.7351 0.7512 + 0.7831 0.7889 0.8030 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179223 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179223 + 5 H 0.057500 + 6 H 0.055682 + 7 H 0.058352 + 8 H 0.052447 + 9 H 0.050283 + 10 H 0.050283 + 11 H 0.052447 + 12 H 0.058352 + 13 H 0.057500 + 14 H 0.055682 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9280 XY -0.1473 YY -26.6102 + XZ 0.0000 YZ -0.0000 ZZ -26.9529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8111 XYZ 0.5187 + YYZ -1.2120 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1057 XXXY -39.6976 XXYY -59.4237 + XYYY -42.8244 YYYY -86.2950 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0647 XYZZ -14.0935 YYZZ -35.3213 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9194 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000912 -0.0005280 0.0005280 -0.0000912 -0.0000430 0.0000395 + 2 -0.0025186 0.0048724 -0.0048724 0.0025185 -0.0000445 0.0000171 + 3 -0.0010573 0.0010211 0.0010212 -0.0010574 0.0000577 -0.0000536 + 7 8 9 10 11 12 + 1 -0.0000368 0.0000493 0.0000067 -0.0000067 -0.0000493 0.0000368 + 2 -0.0000583 0.0000136 -0.0000662 0.0000662 -0.0000136 0.0000583 + 3 -0.0000420 -0.0000621 0.0001362 0.0001362 -0.0000621 -0.0000420 + 13 14 + 1 0.0000430 -0.0000395 + 2 0.0000445 -0.0000171 + 3 0.0000577 -0.0000536 + Max gradient component = 4.872E-03 + RMS gradient = 1.246E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463811915 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003433 0.021043 0.078550 0.082151 0.083670 0.109256 + 0.140728 0.160399 0.166398 0.209659 0.261637 0.283971 + 0.347480 0.350981 0.352085 0.354231 0.356729 0.472191 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000139 + Step Taken. Stepsize is 0.010120 + + Maximum Tolerance Cnvgd? + Gradient 0.000338 0.000300 NO + Displacement 0.008725 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37709400 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246456 1.82e-01 + 2 -155.4391097355 1.09e-02 + 3 -155.4623061611 2.83e-03 + 4 -155.4637912559 3.48e-04 + 5 -155.4638126116 1.82e-05 + 6 -155.4638126836 2.28e-06 + 7 -155.4638126845 4.03e-07 + 8 -155.4638126845 6.12e-08 + 9 -155.4638126846 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4638126846 + Total energy in the final basis set = -155.4638126846 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003747 0.019958 0.078237 0.081278 0.083557 0.109100 + 0.138614 0.160392 0.165877 0.202772 0.262742 0.284689 + 0.346320 0.350488 0.352162 0.354186 0.358122 0.432721 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001426 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.001210 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Final energy is -155.463812684564 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088347 +H 1 1.088861 2 106.884626 +C 1 1.541607 2 109.296351 3 -117.040345 0 +H 4 1.084754 1 111.145736 2 172.285345 0 +H 4 1.086012 1 109.998036 2 52.699505 0 +H 4 1.086154 1 111.103691 2 -66.995563 0 +C 1 1.549897 2 108.416936 3 117.252804 0 +H 8 1.088347 1 108.416936 2 -70.073323 0 +H 8 1.088861 1 108.903473 2 45.877823 0 +C 8 1.541607 1 114.723352 2 167.463336 0 +H 11 1.084754 8 111.145736 1 -65.727803 0 +H 11 1.086012 8 109.998036 1 174.686358 0 +H 11 1.086154 8 111.103691 1 54.991290 0 +$end + +PES scan, value: 45.0000 energy: -155.4638126846 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246576 1.82e-01 + 2 -155.4391097475 1.09e-02 + 3 -155.4623061731 2.83e-03 + 4 -155.4637912679 3.48e-04 + 5 -155.4638126236 1.82e-05 + 6 -155.4638126956 2.28e-06 + 7 -155.4638126965 4.03e-07 + 8 -155.4638126965 6.12e-08 + 9 -155.4638126966 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638126966 + Total energy in the final basis set = -155.4638126966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053191 0.078054 0.078056 + 0.082747 0.082747 0.083788 0.083788 0.105994 0.105994 + 0.122870 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219974 0.219975 0.276599 0.283771 0.283771 + 0.349446 0.349446 0.350044 0.350044 0.352609 0.352609 + 0.352776 0.352776 0.354260 0.354260 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03268264 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03367612 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.844254 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.90044005 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541610 + C ( 3) 2.602400 1.550016 + C ( 4) 3.158759 2.602400 1.541610 + H ( 5) 1.086013 2.168274 3.524842 4.180294 + H ( 6) 1.086157 2.182145 2.813358 3.415623 1.758752 + H ( 7) 1.084745 2.181690 2.935272 2.932357 1.756394 1.760044 + H ( 8) 2.084767 1.088343 2.157500 3.513978 2.364464 2.459303 + H ( 9) 2.221120 1.088850 2.159390 2.908819 2.575890 3.111235 + H ( 10) 2.908819 2.159390 1.088850 2.221120 3.826453 2.707690 + H ( 11) 3.513978 2.157500 1.088343 2.084767 4.312163 3.825116 + H ( 12) 2.932357 2.935272 2.181690 1.084745 3.986303 3.008773 + H ( 13) 4.180294 3.524842 2.168274 1.086013 5.219970 4.302031 + H ( 14) 3.415623 2.813358 2.182145 1.086157 4.302031 3.954900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.009381 + H ( 9) 2.566678 1.750467 + H ( 10) 3.410528 2.380351 3.030931 + H ( 11) 3.865141 2.534491 2.380351 1.750467 + H ( 12) 2.501678 3.865141 3.410528 2.566678 3.009381 + H ( 13) 3.986303 4.312163 3.826453 2.575890 2.364464 1.756394 + H ( 14) 3.008773 3.825116 2.707690 3.111235 2.459303 1.760044 + H ( 13) + H ( 14) 1.758752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3403140383 1.82e-01 + 2 -155.4361056810 1.09e-02 + 3 -155.4593141174 2.83e-03 + 4 -155.4608033934 3.46e-04 + 5 -155.4608245272 1.83e-05 + 6 -155.4608245997 2.36e-06 + 7 -155.4608246007 4.07e-07 + 8 -155.4608246008 6.16e-08 + 9 -155.4608246008 7.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4608246008 + Total energy in the final basis set = -155.4608246008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0264 -0.9393 -0.8408 -0.7443 + -0.6012 -0.5851 -0.5442 -0.5074 -0.4921 -0.4819 -0.4358 -0.4173 + -0.4138 + -- Virtual -- + 0.6085 0.6097 0.6423 0.6768 0.6976 0.7149 0.7369 0.7546 + 0.7829 0.7854 0.7972 0.8067 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178945 + 2 C -0.095536 + 3 C -0.095536 + 4 C -0.178945 + 5 H 0.057609 + 6 H 0.057693 + 7 H 0.055951 + 8 H 0.050717 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.050717 + 12 H 0.055951 + 13 H 0.057609 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0630 + Tot 0.0630 + Quadrupole Moments (Debye-Ang) + XX -26.9398 XY -0.0427 YY -26.4159 + XZ 0.0000 YZ -0.0000 ZZ -27.0955 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4055 XYZ 0.4558 + YYZ -0.7386 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6901 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8482 XXXY -43.8227 XXYY -62.5350 + XYYY -47.0094 YYYY -94.3911 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -67.0378 XYZZ -15.6392 YYZZ -35.8567 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003815 0.0019908 -0.0019908 0.0003815 0.0000745 0.0012012 + 2 0.0121532 -0.0147551 0.0147550 -0.0121531 0.0001169 0.0008422 + 3 0.0074693 -0.0087375 -0.0087378 0.0074696 0.0001024 -0.0018409 + 7 8 9 10 11 12 + 1 -0.0005518 0.0049500 -0.0053483 0.0053483 -0.0049500 0.0005518 + 2 -0.0011757 0.0062742 -0.0018461 0.0018462 -0.0062743 0.0011757 + 3 0.0021930 -0.0080352 0.0088489 0.0088489 -0.0080351 0.0021930 + 13 14 + 1 -0.0000745 -0.0012012 + 2 -0.0001169 -0.0008422 + 3 0.0001024 -0.0018409 + Max gradient component = 1.476E-02 + RMS gradient = 5.986E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460824601 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.518 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929395 0.045007 0.059638 0.067058 0.078056 0.078065 + 0.082747 0.082758 0.084144 0.105994 0.105996 0.148072 + 0.160000 0.179114 0.227823 0.277248 0.283909 0.349446 + 0.349639 0.350044 0.350575 0.352609 0.352687 0.352776 + 0.352781 0.354260 0.354683 1.086579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00059340 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00400277 + Step Taken. Stepsize is 0.164814 + + Maximum Tolerance Cnvgd? + Gradient 0.027747 0.000300 NO + Displacement 0.126799 0.001200 NO + Energy change 0.002988 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.182900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06348375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542385 + C ( 3) 2.592038 1.547637 + C ( 4) 3.138007 2.592038 1.542385 + H ( 5) 1.085918 2.169499 3.516763 4.160911 + H ( 6) 1.085634 2.169699 2.783696 3.387663 1.760301 + H ( 7) 1.085850 2.195099 2.937440 2.919132 1.755802 1.759951 + H ( 8) 2.114479 1.089574 2.140119 3.497924 2.399868 2.474699 + H ( 9) 2.199511 1.087604 2.177884 2.904880 2.552437 3.086332 + H ( 10) 2.904880 2.177884 1.087604 2.199511 3.829522 2.677619 + H ( 11) 3.497924 2.140119 1.089574 2.114479 4.295118 3.785972 + H ( 12) 2.919132 2.937440 2.195099 1.085850 3.970872 2.999076 + H ( 13) 4.160911 3.516763 2.169499 1.085918 5.202175 4.273572 + H ( 14) 3.387663 2.783696 2.169699 1.085634 4.273572 3.925761 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041451 + H ( 9) 2.557519 1.748786 + H ( 10) 3.402036 2.403944 3.063735 + H ( 11) 3.873679 2.474676 2.403944 1.748786 + H ( 12) 2.481520 3.873679 3.402036 2.557519 3.041451 + H ( 13) 3.970872 4.295118 3.829522 2.552437 2.399868 1.755802 + H ( 14) 2.999076 3.785972 2.677619 3.086332 2.474699 1.759951 + H ( 13) + H ( 14) 1.760301 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000088 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3399436988 1.82e-01 + 2 -155.4385013465 1.09e-02 + 3 -155.4616735894 2.83e-03 + 4 -155.4631599342 3.47e-04 + 5 -155.4631811736 1.81e-05 + 6 -155.4631812440 2.33e-06 + 7 -155.4631812450 3.81e-07 + 8 -155.4631812451 5.52e-08 + 9 -155.4631812451 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.02s wall 0.00s + SCF energy in the final basis set = -155.4631812451 + Total energy in the final basis set = -155.4631812451 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0309 -11.0309 -1.0270 -0.9382 -0.8410 -0.7452 + -0.5998 -0.5844 -0.5457 -0.5064 -0.4954 -0.4780 -0.4350 -0.4178 + -0.4168 + -- Virtual -- + 0.6160 0.6170 0.6335 0.6832 0.6870 0.7174 0.7374 0.7502 + 0.7845 0.7861 0.8014 0.8046 0.8405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179028 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.179028 + 5 H 0.057181 + 6 H 0.056863 + 7 H 0.056428 + 8 H 0.050777 + 9 H 0.052680 + 10 H 0.052680 + 11 H 0.050777 + 12 H 0.056428 + 13 H 0.057181 + 14 H 0.056863 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0679 + Tot 0.0679 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.1517 YY -26.5286 + XZ 0.0000 YZ -0.0000 ZZ -26.9948 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4997 XYZ 0.4533 + YYZ -0.7360 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.7142 XXXY -43.0415 XXYY -62.1314 + XYYY -46.1470 YYYY -93.6200 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.7008 XYZZ -15.2340 YYZZ -36.0194 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007770 0.0003570 -0.0003570 0.0007770 -0.0000688 -0.0002072 + 2 0.0061871 -0.0170691 0.0170690 -0.0061871 -0.0002951 -0.0002360 + 3 0.0031346 -0.0054039 -0.0054042 0.0031347 0.0001806 0.0000434 + 7 8 9 10 11 12 + 1 0.0005628 0.0007707 -0.0004417 0.0004417 -0.0007707 -0.0005628 + 2 0.0000091 0.0045285 0.0005032 -0.0005031 -0.0045286 -0.0000091 + 3 -0.0004401 -0.0032911 0.0057766 0.0057767 -0.0032910 -0.0004401 + 13 14 + 1 0.0000688 0.0002072 + 2 0.0002951 0.0002360 + 3 0.0001806 0.0000434 + Max gradient component = 1.707E-02 + RMS gradient = 4.556E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463181245 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.998 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919436 0.033972 0.045030 0.078055 0.078056 0.082706 + 0.082747 0.084298 0.105962 0.105994 0.133793 0.138271 + 0.159866 0.160000 0.192764 0.219975 0.256611 0.279123 + 0.283771 0.285417 0.349446 0.349654 0.350044 0.351065 + 0.352609 0.352754 0.352776 0.352938 0.354260 0.358449 + 1.104980 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00234841 + Step Taken. Stepsize is 0.251595 + + Maximum Tolerance Cnvgd? + Gradient 0.006945 0.000300 NO + Displacement 0.169034 0.001200 NO + Energy change -0.002357 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213919 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06052349 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542193 + C ( 3) 2.594072 1.546990 + C ( 4) 3.144501 2.594072 1.542193 + H ( 5) 1.086077 2.173867 3.522270 4.163800 + H ( 6) 1.085901 2.170114 2.796192 3.410811 1.758836 + H ( 7) 1.085314 2.189722 2.922746 2.907111 1.757452 1.759695 + H ( 8) 2.144839 1.089704 2.139363 3.499794 2.439441 2.512256 + H ( 9) 2.171291 1.087283 2.175904 2.882854 2.528167 3.066852 + H ( 10) 2.882854 2.175904 1.087283 2.171291 3.823361 2.659551 + H ( 11) 3.499794 2.139363 1.089704 2.144839 4.298538 3.784568 + H ( 12) 2.907111 2.922746 2.189722 1.085314 3.953051 3.013760 + H ( 13) 4.163800 3.522270 2.173867 1.086077 5.204242 4.289369 + H ( 14) 3.410811 2.796192 2.170114 1.085901 4.289369 3.961862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060290 + H ( 9) 2.515593 1.748830 + H ( 10) 3.350384 2.437041 3.068244 + H ( 11) 3.875409 2.432501 2.437041 1.748830 + H ( 12) 2.444491 3.875409 3.350384 2.515593 3.060290 + H ( 13) 3.953051 4.298538 3.823361 2.528167 2.439441 1.757452 + H ( 14) 3.013760 3.784568 2.659551 3.066852 2.512256 1.759695 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000086 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410295849 1.82e-01 + 2 -155.4400614374 1.09e-02 + 3 -155.4632371998 2.83e-03 + 4 -155.4647216244 3.47e-04 + 5 -155.4647427656 1.81e-05 + 6 -155.4647428364 2.38e-06 + 7 -155.4647428374 3.95e-07 + 8 -155.4647428375 6.08e-08 + 9 -155.4647428375 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4647428375 + Total energy in the final basis set = -155.4647428375 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0385 -11.0310 -11.0310 -1.0271 -0.9380 -0.8413 -0.7457 + -0.5976 -0.5856 -0.5466 -0.5067 -0.4974 -0.4757 -0.4323 -0.4217 + -0.4174 + -- Virtual -- + 0.6152 0.6203 0.6331 0.6830 0.6858 0.7193 0.7380 0.7511 + 0.7861 0.7877 0.8014 0.8078 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179352 + 2 C -0.094629 + 3 C -0.094629 + 4 C -0.179352 + 5 H 0.057437 + 6 H 0.056099 + 7 H 0.057232 + 8 H 0.051372 + 9 H 0.051841 + 10 H 0.051841 + 11 H 0.051372 + 12 H 0.057232 + 13 H 0.057437 + 14 H 0.056099 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0547 + Tot 0.0547 + Quadrupole Moments (Debye-Ang) + XX -26.9494 XY -0.1763 YY -26.6247 + XZ 0.0000 YZ -0.0000 ZZ -26.9262 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6449 XYZ 0.4798 + YYZ -0.8912 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6050 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.0605 XXXY -43.5795 XXYY -62.3178 + XYYY -46.6489 YYYY -94.5267 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.6055 XYZZ -15.2786 YYZZ -36.3893 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.1190 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007699 -0.0007852 0.0007852 -0.0007699 0.0001106 -0.0004228 + 2 0.0002634 -0.0086897 0.0086896 -0.0002634 0.0003982 -0.0002852 + 3 0.0000717 -0.0022086 -0.0022088 0.0000718 -0.0001448 0.0006983 + 7 8 9 10 11 12 + 1 0.0002788 -0.0009624 0.0010651 -0.0010651 0.0009624 -0.0002788 + 2 0.0003126 0.0018163 0.0014331 -0.0014331 -0.0018163 -0.0003126 + 3 -0.0003523 -0.0000450 0.0019807 0.0019807 -0.0000450 -0.0003523 + 13 14 + 1 -0.0001106 0.0004228 + 2 -0.0003982 0.0002853 + 3 -0.0001448 0.0006983 + Max gradient component = 8.690E-03 + RMS gradient = 2.119E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464742837 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.999 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882829 0.020923 0.045040 0.067058 0.078056 0.078146 + 0.082747 0.082916 0.083788 0.084506 0.105978 0.105994 + 0.144535 0.160000 0.162242 0.203850 0.219975 0.257810 + 0.279254 0.283771 0.286056 0.349446 0.349807 0.352140 + 0.352609 0.352776 0.352843 0.353274 0.354260 0.358917 + 1.166989 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001411 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00074678 + Step Taken. Stepsize is 0.172701 + + Maximum Tolerance Cnvgd? + Gradient 0.005884 0.000300 NO + Displacement 0.096397 0.001200 NO + Energy change -0.001562 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.173580 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20387681 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541286 + C ( 3) 2.588713 1.546250 + C ( 4) 3.132237 2.588713 1.541286 + H ( 5) 1.085795 2.169816 3.517124 4.144301 + H ( 6) 1.086162 2.177030 2.808576 3.422524 1.759009 + H ( 7) 1.085336 2.184474 2.901763 2.874184 1.757952 1.759085 + H ( 8) 2.158347 1.088798 2.148518 3.501997 2.451753 2.539146 + H ( 9) 2.159306 1.088680 2.166859 2.850200 2.512554 3.064042 + H ( 10) 2.850200 2.166859 1.088680 2.159306 3.801917 2.639264 + H ( 11) 3.501997 2.148518 1.088798 2.158347 4.302184 3.791366 + H ( 12) 2.874184 2.901763 2.184474 1.085336 3.911568 3.012337 + H ( 13) 4.144301 3.517124 2.169816 1.085795 5.181514 4.287796 + H ( 14) 3.422524 2.808576 2.177030 1.086162 4.287796 3.992383 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066443 + H ( 9) 2.491287 1.750405 + H ( 10) 3.295522 2.462452 3.059741 + H ( 11) 3.870107 2.430681 2.462452 1.750405 + H ( 12) 2.384143 3.870107 3.295522 2.491287 3.066443 + H ( 13) 3.911568 4.302184 3.801917 2.512554 2.451753 1.757952 + H ( 14) 3.012337 3.791366 2.639264 3.064042 2.539146 1.759085 + H ( 13) + H ( 14) 1.759009 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000085 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3439626658 1.82e-01 + 2 -155.4404843062 1.09e-02 + 3 -155.4636492020 2.83e-03 + 4 -155.4651309404 3.45e-04 + 5 -155.4651518977 1.80e-05 + 6 -155.4651519677 2.25e-06 + 7 -155.4651519686 3.87e-07 + 8 -155.4651519687 5.92e-08 + 9 -155.4651519687 7.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4651519687 + Total energy in the final basis set = -155.4651519687 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0310 -1.0276 -0.9379 -0.8411 -0.7459 + -0.5964 -0.5876 -0.5465 -0.5063 -0.4985 -0.4749 -0.4304 -0.4237 + -0.4176 + -- Virtual -- + 0.6125 0.6221 0.6364 0.6821 0.6845 0.7195 0.7379 0.7537 + 0.7869 0.7891 0.8003 0.8124 0.8260 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179392 + 2 C -0.094512 + 3 C -0.094512 + 4 C -0.179392 + 5 H 0.057519 + 6 H 0.055890 + 7 H 0.057620 + 8 H 0.051913 + 9 H 0.050963 + 10 H 0.050963 + 11 H 0.051913 + 12 H 0.057620 + 13 H 0.057519 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -26.9598 XY -0.1743 YY -26.6608 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7234 XYZ 0.5060 + YYZ -1.0444 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.1880 XXXY -43.8590 XXYY -62.1215 + XYYY -46.7694 YYYY -95.3872 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1051 XYZZ -15.2282 YYZZ -36.7102 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.9298 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000989 -0.0001315 0.0001315 0.0000989 -0.0002090 -0.0001609 + 2 -0.0012019 -0.0003850 0.0003850 0.0012019 0.0000887 -0.0000126 + 3 -0.0005285 -0.0000312 -0.0000312 -0.0005285 0.0003177 0.0000066 + 7 8 9 10 11 12 + 1 -0.0001960 -0.0008026 0.0005070 -0.0005070 0.0008026 0.0001960 + 2 0.0001124 -0.0000087 0.0001296 -0.0001296 0.0000087 -0.0001124 + 3 -0.0004465 0.0004623 0.0002195 0.0002195 0.0004623 -0.0004465 + 13 14 + 1 0.0002090 0.0001609 + 2 -0.0000887 0.0000126 + 3 0.0003177 0.0000066 + Max gradient component = 1.202E-03 + RMS gradient = 4.088E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151969 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.861198 0.019366 0.045047 0.078056 0.078244 0.082747 + 0.082871 0.084225 0.106665 0.143627 0.160000 0.160005 + 0.164034 0.201828 0.253629 0.281361 0.283771 0.285511 + 0.349446 0.349963 0.350044 0.351915 0.352609 0.352776 + 0.352875 0.354260 0.354609 0.357023 1.198597 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000452 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00006295 + Step Taken. Stepsize is 0.032221 + + Maximum Tolerance Cnvgd? + Gradient 0.003449 0.000300 NO + Displacement 0.013130 0.001200 NO + Energy change -0.000409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040969 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09929619 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541768 + C ( 3) 2.593513 1.548365 + C ( 4) 3.141644 2.593513 1.541768 + H ( 5) 1.086044 2.171770 3.522664 4.152444 + H ( 6) 1.086038 2.178012 2.816888 3.435889 1.759141 + H ( 7) 1.084866 2.183261 2.903085 2.881535 1.756263 1.759443 + H ( 8) 2.157405 1.088614 2.154765 3.508615 2.451948 2.539919 + H ( 9) 2.157039 1.088555 2.165168 2.848849 2.511294 3.062746 + H ( 10) 2.848849 2.165168 1.088555 2.157039 3.803630 2.641646 + H ( 11) 3.508615 2.154765 1.088614 2.157405 4.310425 3.798978 + H ( 12) 2.881535 2.903085 2.183261 1.084866 3.917640 3.025247 + H ( 13) 4.152444 3.522664 2.171770 1.086044 5.189157 4.299263 + H ( 14) 3.435889 2.816888 2.178012 1.086038 4.299263 4.007994 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064281 + H ( 9) 2.486054 1.750596 + H ( 10) 3.289796 2.469269 3.056517 + H ( 11) 3.874132 2.439961 2.469269 1.750596 + H ( 12) 2.389523 3.874132 3.289796 2.486054 3.064281 + H ( 13) 3.917640 4.310425 3.803630 2.511294 2.451948 1.756263 + H ( 14) 3.025247 3.798978 2.641646 3.062746 2.539919 1.759443 + H ( 13) + H ( 14) 1.759141 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406357384 1.82e-01 + 2 -155.4404847718 1.09e-02 + 3 -155.4636718047 2.83e-03 + 4 -155.4651557633 3.45e-04 + 5 -155.4651767287 1.81e-05 + 6 -155.4651767993 2.32e-06 + 7 -155.4651768002 3.88e-07 + 8 -155.4651768003 5.82e-08 + 9 -155.4651768003 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4651768003 + Total energy in the final basis set = -155.4651768003 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9381 -0.8409 -0.7461 + -0.5963 -0.5875 -0.5465 -0.5064 -0.4979 -0.4750 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6106 0.6212 0.6377 0.6826 0.6850 0.7188 0.7380 0.7542 + 0.7871 0.7883 0.8004 0.8123 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179472 + 2 C -0.094559 + 3 C -0.094559 + 4 C -0.179472 + 5 H 0.057578 + 6 H 0.055915 + 7 H 0.057646 + 8 H 0.052095 + 9 H 0.050796 + 10 H 0.050796 + 11 H 0.052095 + 12 H 0.057646 + 13 H 0.057578 + 14 H 0.055915 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9376 XY -0.1619 YY -26.6650 + XZ 0.0000 YZ -0.0000 ZZ -26.9050 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7466 XYZ 0.5167 + YYZ -1.0693 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -263.0817 XXXY -44.2655 XXYY -62.3908 + XYYY -47.1721 YYYY -95.8465 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1950 XYZZ -15.3460 YYZZ -36.7821 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003034 0.0004287 -0.0004287 -0.0003034 0.0000771 -0.0000763 + 2 -0.0010573 0.0014690 -0.0014690 0.0010573 0.0001116 -0.0000946 + 3 -0.0006264 0.0007135 0.0007135 -0.0006265 -0.0001452 0.0001014 + 7 8 9 10 11 12 + 1 0.0001070 0.0000026 0.0000441 -0.0000441 -0.0000026 -0.0001070 + 2 0.0000921 -0.0000439 0.0001971 -0.0001971 0.0000439 -0.0000921 + 3 0.0000748 0.0000679 -0.0001859 -0.0001859 0.0000679 0.0000748 + 13 14 + 1 -0.0000771 0.0000763 + 2 -0.0001116 0.0000946 + 3 -0.0001452 0.0001014 + Max gradient component = 1.469E-03 + RMS gradient = 4.693E-04 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465176800 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020082 0.044960 0.078271 0.081678 0.083670 0.107176 + 0.138144 0.160164 0.167817 0.191990 0.247694 0.284764 + 0.331657 0.350342 0.351487 0.352823 0.354778 0.386578 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000653 + Step Taken. Stepsize is 0.005894 + + Maximum Tolerance Cnvgd? + Gradient 0.000742 0.000300 NO + Displacement 0.003079 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012385 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14831468 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.591467 1.547069 + C ( 4) 3.138200 2.591467 1.541528 + H ( 5) 1.085984 2.170522 3.520084 4.148433 + H ( 6) 1.086106 2.178785 2.816329 3.434062 1.759249 + H ( 7) 1.084995 2.182786 2.900688 2.877024 1.756540 1.759659 + H ( 8) 2.156901 1.088579 2.154082 3.507246 2.450448 2.540210 + H ( 9) 2.157879 1.088730 2.163808 2.846545 2.510852 3.064101 + H ( 10) 2.846545 2.163808 1.088730 2.157879 3.801023 2.640530 + H ( 11) 3.507246 2.154082 1.088579 2.156901 4.308490 3.798950 + H ( 12) 2.877024 2.900688 2.182786 1.084995 3.912739 3.022140 + H ( 13) 4.148433 3.520084 2.170522 1.085984 5.184793 4.296430 + H ( 14) 3.434062 2.816329 2.178785 1.086106 4.296430 4.007555 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063745 + H ( 9) 2.486559 1.750625 + H ( 10) 3.287635 2.467854 3.055339 + H ( 11) 3.872031 2.440315 2.467854 1.750625 + H ( 12) 2.383816 3.872031 3.287635 2.486559 3.063745 + H ( 13) 3.912739 4.308490 3.801023 2.510852 2.450448 1.756540 + H ( 14) 3.022140 3.798950 2.640530 3.064101 2.540210 1.759659 + H ( 13) + H ( 14) 1.759249 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426948183 1.82e-01 + 2 -155.4404951362 1.09e-02 + 3 -155.4636758641 2.83e-03 + 4 -155.4651586947 3.45e-04 + 5 -155.4651796881 1.80e-05 + 6 -155.4651797583 2.30e-06 + 7 -155.4651797593 3.85e-07 + 8 -155.4651797593 5.74e-08 + 9 -155.4651797593 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4651797593 + Total energy in the final basis set = -155.4651797593 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0274 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5878 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6827 0.6847 0.7188 0.7378 0.7544 + 0.7871 0.7886 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179419 + 2 C -0.094566 + 3 C -0.094566 + 4 C -0.179419 + 5 H 0.057555 + 6 H 0.055940 + 7 H 0.057626 + 8 H 0.052076 + 9 H 0.050790 + 10 H 0.050790 + 11 H 0.052076 + 12 H 0.057626 + 13 H 0.057555 + 14 H 0.055940 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.9447 XY -0.1624 YY -26.6603 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7390 XYZ 0.5169 + YYZ -1.0700 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7439 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.5830 XXXY -44.2091 XXYY -62.3019 + XYYY -47.0888 YYYY -95.8150 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1173 XYZZ -15.3219 YYZZ -36.7781 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000042 -0.0001404 0.0001404 0.0000042 0.0000018 -0.0000225 + 2 -0.0007818 0.0014751 -0.0014751 0.0007818 0.0000239 0.0000087 + 3 -0.0004385 0.0004600 0.0004600 -0.0004386 0.0000223 -0.0000248 + 7 8 9 10 11 12 + 1 0.0000049 0.0000179 -0.0000612 0.0000612 -0.0000179 -0.0000049 + 2 -0.0000313 -0.0000280 -0.0000247 0.0000247 0.0000280 0.0000313 + 3 0.0000075 0.0000106 -0.0000370 -0.0000370 0.0000106 0.0000075 + 13 14 + 1 -0.0000018 0.0000225 + 2 -0.0000239 -0.0000087 + 3 0.0000223 -0.0000248 + Max gradient component = 1.475E-03 + RMS gradient = 3.916E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179759 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019571 0.042682 0.078250 0.081471 0.083731 0.107257 + 0.139443 0.160232 0.166000 0.198209 0.249262 0.284691 + 0.343232 0.350416 0.351184 0.352889 0.355306 0.425785 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.002620 + + Maximum Tolerance Cnvgd? + Gradient 0.000122 0.000300 YES + Displacement 0.002133 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14000638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109898 1.82e-01 + 2 -155.4404942036 1.09e-02 + 3 -155.4636758814 2.83e-03 + 4 -155.4651589151 3.45e-04 + 5 -155.4651799094 1.80e-05 + 6 -155.4651799797 2.30e-06 + 7 -155.4651799806 3.85e-07 + 8 -155.4651799806 5.75e-08 + 9 -155.4651799807 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4651799807 + Total energy in the final basis set = -155.4651799807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179981 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015984 0.028470 0.079212 0.081463 0.083725 0.108675 + 0.139992 0.160847 0.171133 0.192706 0.262308 0.284874 + 0.349409 0.350797 0.351968 0.354555 0.364209 0.466292 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000025 + Step Taken. Stepsize is 0.003524 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.002895 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Final energy is -155.465179980657 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088577 +H 1 1.088742 2 107.027595 +C 1 1.541556 2 108.954455 3 -117.773352 0 +H 4 1.084997 1 111.236482 2 173.301888 0 +H 4 1.085969 1 110.185198 2 53.542705 0 +H 4 1.086087 1 110.834996 2 -66.164056 0 +C 1 1.547308 2 108.363747 3 117.572791 0 +H 8 1.088577 1 108.363747 2 -56.898782 0 +H 8 1.088742 1 109.134674 2 59.317614 0 +C 8 1.541556 1 114.083387 2 -178.449393 0 +H 11 1.084997 8 111.236482 1 -65.474459 0 +H 11 1.085969 8 110.185198 1 174.766357 0 +H 11 1.086087 8 110.834996 1 55.059597 0 +$end + +PES scan, value: 60.0000 energy: -155.4651799807 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109982 1.82e-01 + 2 -155.4404942121 1.09e-02 + 3 -155.4636758898 2.83e-03 + 4 -155.4651589236 3.45e-04 + 5 -155.4651799178 1.80e-05 + 6 -155.4651799881 2.30e-06 + 7 -155.4651799890 3.85e-07 + 8 -155.4651799891 5.75e-08 + 9 -155.4651799891 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.48s wall 1.00s + SCF energy in the final basis set = -155.4651799891 + Total energy in the final basis set = -155.4651799891 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179989 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053370 0.078179 0.082857 + 0.082857 0.083675 0.083675 0.105191 0.122205 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219895 + 0.219895 0.278813 0.283816 0.283816 0.349585 0.349585 + 0.349776 0.349776 0.352688 0.352688 0.352826 0.352826 + 0.353972 0.353972 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03402528 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03233709 + Step Taken. Stepsize is 0.253382 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253380 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.864839 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.65166277 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.590358 1.547291 + C ( 4) 3.279075 2.590358 1.541560 + H ( 5) 1.085982 2.170558 3.517186 4.265304 + H ( 6) 1.086086 2.178703 2.795301 3.615308 1.759226 + H ( 7) 1.084988 2.182960 2.920620 3.067347 1.756484 1.759628 + H ( 8) 2.079440 1.088586 2.154369 3.501957 2.366156 2.443920 + H ( 9) 2.229848 1.088722 2.159506 2.784779 2.586184 3.114678 + H ( 10) 2.784779 2.159506 1.088722 2.229848 3.743167 2.549357 + H ( 11) 3.501957 2.154369 1.088586 2.079440 4.298747 3.751001 + H ( 12) 3.067347 2.920620 2.182960 1.084988 4.082141 3.317797 + H ( 13) 4.265304 3.517186 2.170558 1.085982 5.283415 4.446579 + H ( 14) 3.615308 2.795301 2.178703 1.086086 4.446579 4.212793 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.006982 + H ( 9) 2.582686 1.752500 + H ( 10) 3.229240 2.461508 3.049027 + H ( 11) 3.911155 2.442170 2.461508 1.752500 + H ( 12) 2.571057 3.911155 3.229240 2.582686 3.006982 + H ( 13) 4.082141 4.298747 3.743167 2.586184 2.366156 1.756484 + H ( 14) 3.317797 3.751001 2.549357 3.114678 2.443920 1.759628 + H ( 13) + H ( 14) 1.759226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3442027914 1.82e-01 + 2 -155.4359868908 1.09e-02 + 3 -155.4591747164 2.83e-03 + 4 -155.4606620724 3.43e-04 + 5 -155.4606828617 1.81e-05 + 6 -155.4606829323 2.43e-06 + 7 -155.4606829334 4.03e-07 + 8 -155.4606829334 6.23e-08 + 9 -155.4606829334 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4606829334 + Total energy in the final basis set = -155.4606829334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0270 -0.9401 -0.8384 -0.7471 + -0.5979 -0.5870 -0.5455 -0.5104 -0.4874 -0.4816 -0.4412 -0.4170 + -0.4110 + -- Virtual -- + 0.6051 0.6086 0.6495 0.6804 0.6998 0.7043 0.7378 0.7569 + 0.7852 0.7876 0.8002 0.8053 0.8378 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178557 + 2 C -0.095491 + 3 C -0.095491 + 4 C -0.178557 + 5 H 0.057533 + 6 H 0.057821 + 7 H 0.055186 + 8 H 0.050391 + 9 H 0.053117 + 10 H 0.053117 + 11 H 0.050391 + 12 H 0.055186 + 13 H 0.057533 + 14 H 0.057821 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0700 + Tot 0.0700 + Quadrupole Moments (Debye-Ang) + XX -26.9566 XY -0.0636 YY -26.4407 + XZ 0.0000 YZ -0.0000 ZZ -27.0762 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2527 XYZ 0.4972 + YYZ -0.4927 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1809 XXXY -49.0126 XXYY -65.9410 + XYYY -51.8688 YYYY -105.3349 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.1555 XYZZ -17.0344 YYZZ -37.1273 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -106.3607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003417 0.0007584 -0.0007584 0.0003417 0.0000271 0.0010072 + 2 0.0128258 -0.0172161 0.0172158 -0.0128256 0.0001282 0.0010548 + 3 0.0103367 -0.0118335 -0.0118339 0.0103370 0.0001243 -0.0017749 + 7 8 9 10 11 12 + 1 -0.0004336 0.0051001 -0.0056071 0.0056071 -0.0051001 0.0004336 + 2 -0.0014212 0.0070807 -0.0027889 0.0027890 -0.0070808 0.0014212 + 3 0.0021064 -0.0072935 0.0083345 0.0083345 -0.0072933 0.0021063 + 13 14 + 1 -0.0000271 -0.0010072 + 2 -0.0001282 -0.0010548 + 3 0.0001243 -0.0017749 + Max gradient component = 1.722E-02 + RMS gradient = 6.756E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460682933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.518 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927486 0.045016 0.060035 0.078184 0.078188 0.082857 + 0.082886 0.083675 0.084036 0.105193 0.105197 0.147678 + 0.160000 0.178479 0.219895 0.223531 0.278848 0.284072 + 0.349585 0.349676 0.349776 0.350402 0.352688 0.352779 + 0.352826 0.352828 0.353972 0.354462 1.088175 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064946 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00399729 + Step Taken. Stepsize is 0.167481 + + Maximum Tolerance Cnvgd? + Gradient 0.029206 0.000300 NO + Displacement 0.132567 0.001200 NO + Energy change 0.004497 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.68852616 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542743 + C ( 3) 2.584876 1.546631 + C ( 4) 3.270833 2.584876 1.542743 + H ( 5) 1.085940 2.172082 3.513157 4.258190 + H ( 6) 1.085455 2.166656 2.771986 3.599423 1.760509 + H ( 7) 1.086221 2.196811 2.927538 3.071065 1.756160 1.759582 + H ( 8) 2.109307 1.089851 2.138380 3.486013 2.401382 2.459403 + H ( 9) 2.207607 1.087342 2.178866 2.788613 2.561039 3.089424 + H ( 10) 2.788613 2.178866 1.087342 2.207607 3.752781 2.533933 + H ( 11) 3.486013 2.138380 1.089851 2.109307 4.280660 3.710901 + H ( 12) 3.071065 2.927538 2.196811 1.086221 4.084145 3.324980 + H ( 13) 4.258190 3.513157 2.172082 1.085940 5.277264 4.430940 + H ( 14) 3.599423 2.771986 2.166656 1.085455 4.430940 4.191295 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039295 + H ( 9) 2.573475 1.749988 + H ( 10) 3.225887 2.488733 3.076843 + H ( 11) 3.919690 2.381462 2.488733 1.749988 + H ( 12) 2.576678 3.919690 3.225887 2.573475 3.039295 + H ( 13) 4.084145 4.280660 3.752781 2.561039 2.401382 1.756160 + H ( 14) 3.324980 3.710901 2.533933 3.089424 2.459403 1.759582 + H ( 13) + H ( 14) 1.760509 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401539750 1.82e-01 + 2 -155.4383028901 1.09e-02 + 3 -155.4614640574 2.83e-03 + 4 -155.4629506518 3.45e-04 + 5 -155.4629716065 1.80e-05 + 6 -155.4629716756 2.44e-06 + 7 -155.4629716767 3.76e-07 + 8 -155.4629716767 5.51e-08 + 9 -155.4629716767 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4629716767 + Total energy in the final basis set = -155.4629716767 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0311 -11.0311 -1.0270 -0.9391 -0.8383 -0.7481 + -0.5959 -0.5858 -0.5473 -0.5096 -0.4912 -0.4775 -0.4399 -0.4159 + -0.4156 + -- Virtual -- + 0.6123 0.6144 0.6387 0.6850 0.6917 0.7074 0.7388 0.7519 + 0.7840 0.7896 0.7989 0.8111 0.8337 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178608 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.178608 + 5 H 0.057139 + 6 H 0.057039 + 7 H 0.055608 + 8 H 0.050379 + 9 H 0.053344 + 10 H 0.053344 + 11 H 0.050379 + 12 H 0.055608 + 13 H 0.057139 + 14 H 0.057039 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0731 + Tot 0.0731 + Quadrupole Moments (Debye-Ang) + XX -26.9799 XY -0.1712 YY -26.5597 + XZ 0.0000 YZ -0.0000 ZZ -26.9604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3499 XYZ 0.4729 + YYZ -0.5000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2735 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.6130 XXXY -48.6170 XXYY -65.8422 + XYYY -51.4101 YYYY -104.9673 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0407 XYZZ -16.7645 YYZZ -37.2327 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -105.9842 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005577 -0.0005808 0.0005808 0.0005577 -0.0000863 -0.0003851 + 2 0.0076241 -0.0194281 0.0194280 -0.0076240 -0.0002027 -0.0003002 + 3 0.0051907 -0.0079137 -0.0079141 0.0051909 0.0001320 -0.0000067 + 7 8 9 10 11 12 + 1 0.0007618 0.0009597 -0.0007057 0.0007057 -0.0009597 -0.0007618 + 2 0.0000345 0.0048537 -0.0002216 0.0002217 -0.0048538 -0.0000345 + 3 -0.0004170 -0.0025844 0.0055992 0.0055992 -0.0025843 -0.0004170 + 13 14 + 1 0.0000863 0.0003851 + 2 0.0002027 0.0003002 + 3 0.0001320 -0.0000067 + Max gradient component = 1.943E-02 + RMS gradient = 5.300E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462971677 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.998 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.916666 0.033471 0.045125 0.078173 0.078184 0.082824 + 0.082857 0.084234 0.105193 0.105193 0.137051 0.159911 + 0.160000 0.196280 0.219895 0.251044 0.279276 0.286363 + 0.349585 0.349653 0.349776 0.351173 0.352688 0.352817 + 0.352826 0.353000 0.353972 0.358808 1.107979 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00237217 + Step Taken. Stepsize is 0.254236 + + Maximum Tolerance Cnvgd? + Gradient 0.007090 0.000300 NO + Displacement 0.178502 0.001200 NO + Energy change -0.002289 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219524 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.62852335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542347 + C ( 3) 2.590056 1.547290 + C ( 4) 3.282687 2.590056 1.542347 + H ( 5) 1.086113 2.175587 3.520951 4.264952 + H ( 6) 1.085721 2.167990 2.790756 3.629162 1.758836 + H ( 7) 1.085840 2.190559 2.914111 3.065454 1.758564 1.759428 + H ( 8) 2.138907 1.089717 2.139205 3.484937 2.439729 2.496804 + H ( 9) 2.178021 1.087054 2.178796 2.774188 2.532503 3.070013 + H ( 10) 2.774188 2.178796 1.087054 2.178021 3.753585 2.534257 + H ( 11) 3.484937 2.139205 1.089717 2.138907 4.282715 3.706776 + H ( 12) 3.065454 2.914111 2.190559 1.085840 4.069547 3.347485 + H ( 13) 4.264952 3.520951 2.175587 1.086113 5.282267 4.453154 + H ( 14) 3.629162 2.790756 2.167990 1.085721 4.453154 4.232877 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057231 + H ( 9) 2.530591 1.748875 + H ( 10) 3.174771 2.528821 3.075215 + H ( 11) 3.915021 2.345615 2.528821 1.748875 + H ( 12) 2.549812 3.915021 3.174771 2.530591 3.057231 + H ( 13) 4.069547 4.282715 3.753585 2.532503 2.439729 1.758564 + H ( 14) 3.347485 3.706776 2.534257 3.070013 2.496804 1.759428 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3398344984 1.82e-01 + 2 -155.4398771160 1.09e-02 + 3 -155.4630369318 2.83e-03 + 4 -155.4645220936 3.44e-04 + 5 -155.4645429803 1.80e-05 + 6 -155.4645430497 2.51e-06 + 7 -155.4645430508 3.85e-07 + 8 -155.4645430509 5.85e-08 + 9 -155.4645430509 7.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4645430509 + Total energy in the final basis set = -155.4645430509 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0311 -1.0268 -0.9392 -0.8384 -0.7486 + -0.5930 -0.5873 -0.5482 -0.5103 -0.4934 -0.4752 -0.4360 -0.4198 + -0.4164 + -- Virtual -- + 0.6118 0.6164 0.6365 0.6863 0.6902 0.7097 0.7391 0.7528 + 0.7853 0.7914 0.7980 0.8173 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178832 + 2 C -0.094816 + 3 C -0.094816 + 4 C -0.178832 + 5 H 0.057422 + 6 H 0.056336 + 7 H 0.056305 + 8 H 0.051021 + 9 H 0.052565 + 10 H 0.052565 + 11 H 0.051021 + 12 H 0.056305 + 13 H 0.057422 + 14 H 0.056336 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9591 XY -0.1949 YY -26.6661 + XZ 0.0000 YZ -0.0000 ZZ -26.8828 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4966 XYZ 0.4824 + YYZ -0.6752 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2554 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.7162 XXXY -49.3385 XXYY -66.1675 + XYYY -51.9937 YYYY -106.0531 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0593 XYZZ -16.9470 YYZZ -37.5649 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.1096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010333 -0.0011807 0.0011807 -0.0010333 0.0001320 -0.0004852 + 2 0.0020920 -0.0109992 0.0109992 -0.0020920 0.0005598 -0.0003949 + 3 0.0015782 -0.0040746 -0.0040748 0.0015783 0.0000248 0.0005538 + 7 8 9 10 11 12 + 1 0.0003819 -0.0009061 0.0009865 -0.0009865 0.0009061 -0.0003819 + 2 0.0002114 0.0017292 0.0010863 -0.0010863 -0.0017292 -0.0002114 + 3 -0.0003137 0.0001961 0.0020354 0.0020354 0.0001961 -0.0003137 + 13 14 + 1 -0.0001320 0.0004852 + 2 -0.0005598 0.0003949 + 3 0.0000249 0.0005538 + Max gradient component = 1.100E-02 + RMS gradient = 2.746E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464543051 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.999 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879880 0.020339 0.045236 0.078184 0.078406 0.083032 + 0.084385 0.105193 0.105209 0.144892 0.159999 0.161900 + 0.211004 0.250868 0.279356 0.286559 0.349585 0.349776 + 0.349777 0.351968 0.352688 0.352826 0.352897 0.353173 + 0.353972 0.359211 1.170042 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001403 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00079078 + Step Taken. Stepsize is 0.179369 + + Maximum Tolerance Cnvgd? + Gradient 0.005888 0.000300 NO + Displacement 0.108493 0.001200 NO + Energy change -0.001571 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201207 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79758110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541377 + C ( 3) 2.582839 1.546757 + C ( 4) 3.266848 2.582839 1.541377 + H ( 5) 1.085815 2.171585 3.514725 4.239530 + H ( 6) 1.086007 2.174624 2.802289 3.639728 1.759153 + H ( 7) 1.085835 2.185401 2.888809 3.027633 1.758981 1.758719 + H ( 8) 2.152769 1.088853 2.150363 3.483766 2.453606 2.522744 + H ( 9) 2.165710 1.088383 2.170809 2.740072 2.515074 3.066984 + H ( 10) 2.740072 2.170809 1.088383 2.165710 3.731895 2.518383 + H ( 11) 3.483766 2.150363 1.088853 2.152769 4.287268 3.708565 + H ( 12) 3.027633 2.888809 2.185401 1.085835 4.016568 3.346582 + H ( 13) 4.239530 3.514725 2.171585 1.085815 5.252731 4.448898 + H ( 14) 3.639728 2.802289 2.174624 1.086007 4.448898 4.262881 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063954 + H ( 9) 2.507596 1.749932 + H ( 10) 3.110550 2.560149 3.062144 + H ( 11) 3.902126 2.353374 2.560149 1.749932 + H ( 12) 2.483449 3.902126 3.110550 2.507596 3.063954 + H ( 13) 4.016568 4.287268 3.731895 2.515074 2.453606 1.758981 + H ( 14) 3.346582 3.708565 2.518383 3.066984 2.522744 1.758719 + H ( 13) + H ( 14) 1.759153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000042 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426328571 1.82e-01 + 2 -155.4403525170 1.09e-02 + 3 -155.4634910850 2.83e-03 + 4 -155.4649731109 3.43e-04 + 5 -155.4649938442 1.79e-05 + 6 -155.4649939127 2.40e-06 + 7 -155.4649939137 3.76e-07 + 8 -155.4649939137 5.60e-08 + 9 -155.4649939137 7.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4649939137 + Total energy in the final basis set = -155.4649939137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9390 -0.8380 -0.7491 + -0.5914 -0.5895 -0.5480 -0.5098 -0.4944 -0.4747 -0.4338 -0.4222 + -0.4166 + -- Virtual -- + 0.6096 0.6177 0.6382 0.6854 0.6899 0.7104 0.7385 0.7550 + 0.7874 0.7923 0.7971 0.8186 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094776 + 3 C -0.094776 + 4 C -0.178791 + 5 H 0.057454 + 6 H 0.056146 + 7 H 0.056604 + 8 H 0.051589 + 9 H 0.051775 + 10 H 0.051775 + 11 H 0.051589 + 12 H 0.056604 + 13 H 0.057454 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0414 + Tot 0.0414 + Quadrupole Moments (Debye-Ang) + XX -26.9679 XY -0.1959 YY -26.7065 + XZ 0.0000 YZ -0.0000 ZZ -26.8528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6022 XYZ 0.4941 + YYZ -0.8453 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3244 XXXY -49.4454 XXYY -65.8772 + XYYY -51.8158 YYYY -106.8681 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4493 XYZZ -16.8847 YYZZ -37.8730 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000266 -0.0003988 0.0003988 0.0000266 -0.0002198 -0.0002671 + 2 0.0006050 -0.0035341 0.0035341 -0.0006050 0.0001716 -0.0000315 + 3 0.0006580 -0.0013710 -0.0013710 0.0006580 0.0004704 -0.0000872 + 7 8 9 10 11 12 + 1 0.0000255 -0.0007630 0.0005170 -0.0005170 0.0007630 -0.0000255 + 2 0.0001165 -0.0001841 0.0000585 -0.0000585 0.0001841 -0.0001165 + 3 -0.0004018 0.0005353 0.0001963 0.0001963 0.0005353 -0.0004018 + 13 14 + 1 0.0002198 0.0002671 + 2 -0.0001716 0.0000315 + 3 0.0004704 -0.0000872 + Max gradient component = 3.534E-03 + RMS gradient = 9.022E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464993914 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856804 0.017999 0.045670 0.078345 0.083016 0.084152 + 0.105709 0.143491 0.160000 0.160007 0.164527 0.202289 + 0.219895 0.250213 0.282143 0.283816 0.286620 0.349776 + 0.349922 0.351902 0.352688 0.352826 0.352925 0.353972 + 0.354671 0.357415 1.203404 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000490 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008744 + Step Taken. Stepsize is 0.046008 + + Maximum Tolerance Cnvgd? + Gradient 0.003581 0.000300 NO + Displacement 0.024444 0.001200 NO + Energy change -0.000451 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059937 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.74123908 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.585464 1.548960 + C ( 4) 3.270221 2.585464 1.541872 + H ( 5) 1.086088 2.174287 3.519402 4.240415 + H ( 6) 1.085863 2.175531 2.809685 3.650391 1.759318 + H ( 7) 1.085430 2.183555 2.884117 3.023996 1.757437 1.759075 + H ( 8) 2.152471 1.088628 2.158581 3.489655 2.456635 2.523151 + H ( 9) 2.163278 1.088197 2.168593 2.734297 2.513608 3.065522 + H ( 10) 2.734297 2.168593 1.088197 2.163278 3.731230 2.518561 + H ( 11) 3.489655 2.158581 1.088628 2.152471 4.297994 3.714881 + H ( 12) 3.023996 2.884117 2.183555 1.085430 4.007844 3.354462 + H ( 13) 4.240415 3.519402 2.174287 1.086088 5.252893 4.455944 + H ( 14) 3.650391 2.809685 2.175531 1.085863 4.455944 4.278159 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061970 + H ( 9) 2.502299 1.750340 + H ( 10) 3.094320 2.570069 3.056775 + H ( 11) 3.901252 2.368159 2.570069 1.750340 + H ( 12) 2.471837 3.901252 3.094320 2.502299 3.061970 + H ( 13) 4.007844 4.297994 3.731230 2.513608 2.456635 1.757437 + H ( 14) 3.354462 3.714881 2.518561 3.065522 2.523151 1.759075 + H ( 13) + H ( 14) 1.759318 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393635498 1.82e-01 + 2 -155.4403738703 1.09e-02 + 3 -155.4635297595 2.83e-03 + 4 -155.4650135430 3.43e-04 + 5 -155.4650342531 1.79e-05 + 6 -155.4650343218 2.45e-06 + 7 -155.4650343229 3.75e-07 + 8 -155.4650343229 5.42e-08 + 9 -155.4650343229 6.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650343229 + Total energy in the final basis set = -155.4650343229 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0270 -0.9391 -0.8377 -0.7495 + -0.5913 -0.5899 -0.5478 -0.5097 -0.4939 -0.4747 -0.4333 -0.4225 + -0.4172 + -- Virtual -- + 0.6078 0.6171 0.6396 0.6860 0.6901 0.7100 0.7381 0.7554 + 0.7874 0.7925 0.7966 0.8172 0.8226 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178834 + 2 C -0.094851 + 3 C -0.094851 + 4 C -0.178834 + 5 H 0.057480 + 6 H 0.056154 + 7 H 0.056623 + 8 H 0.051819 + 9 H 0.051608 + 10 H 0.051608 + 11 H 0.051819 + 12 H 0.056623 + 13 H 0.057480 + 14 H 0.056154 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0371 + Tot 0.0371 + Quadrupole Moments (Debye-Ang) + XX -26.9470 XY -0.1825 YY -26.7145 + XZ 0.0000 YZ -0.0000 ZZ -26.8594 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6487 XYZ 0.5013 + YYZ -0.8818 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4851 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3464 XXXY -49.7116 XXYY -66.0069 + XYYY -52.0443 YYYY -107.3244 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4033 XYZZ -16.9562 YYZZ -37.9752 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9649 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002796 0.0003394 -0.0003394 -0.0002796 0.0000927 -0.0001820 + 2 0.0007754 -0.0017300 0.0017300 -0.0007753 0.0002676 -0.0001471 + 3 0.0005932 -0.0004099 -0.0004099 0.0005932 -0.0000421 -0.0000072 + 7 8 9 10 11 12 + 1 0.0002069 0.0001509 -0.0000582 0.0000582 -0.0001509 -0.0002069 + 2 -0.0000702 -0.0002304 0.0002142 -0.0002142 0.0002304 0.0000702 + 3 0.0000524 0.0000771 -0.0002635 -0.0002635 0.0000771 0.0000524 + 13 14 + 1 -0.0000927 0.0001820 + 2 -0.0002676 0.0001471 + 3 -0.0000421 -0.0000072 + Max gradient component = 1.730E-03 + RMS gradient = 4.728E-04 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465034323 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017549 0.042498 0.078145 0.082750 0.083948 0.107314 + 0.140055 0.160123 0.171925 0.191763 0.250883 0.285750 + 0.322235 0.350300 0.351743 0.352917 0.356135 0.371055 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001326 + Step Taken. Stepsize is 0.014877 + + Maximum Tolerance Cnvgd? + Gradient 0.000762 0.000300 NO + Displacement 0.009912 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021948 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78952205 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541651 + C ( 3) 2.583413 1.547728 + C ( 4) 3.266913 2.583413 1.541651 + H ( 5) 1.086010 2.172970 3.516880 4.235361 + H ( 6) 1.085950 2.176416 2.810580 3.651086 1.759499 + H ( 7) 1.085478 2.183087 2.880280 3.018270 1.757540 1.759211 + H ( 8) 2.151896 1.088564 2.158312 3.488555 2.455974 2.522463 + H ( 9) 2.164064 1.088421 2.166922 2.731007 2.512074 3.066948 + H ( 10) 2.731007 2.166922 1.088421 2.164064 3.728581 2.518040 + H ( 11) 3.488555 2.158312 1.088564 2.151896 4.296724 3.715947 + H ( 12) 3.018270 2.880280 2.183087 1.085478 3.999793 3.354115 + H ( 13) 4.235361 3.516880 2.172970 1.086010 5.246906 4.454054 + H ( 14) 3.651086 2.810580 2.176416 1.085950 4.454054 4.281838 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061421 + H ( 9) 2.503550 1.750638 + H ( 10) 3.088849 2.569042 3.055182 + H ( 11) 3.898300 2.369358 2.569042 1.750638 + H ( 12) 2.462689 3.898300 3.088849 2.503550 3.061421 + H ( 13) 3.999793 4.296724 3.728581 2.512074 2.455974 1.757540 + H ( 14) 3.354115 3.715947 2.518040 3.066948 2.522463 1.759211 + H ( 13) + H ( 14) 1.759499 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413885622 1.82e-01 + 2 -155.4403911960 1.09e-02 + 3 -155.4635400542 2.83e-03 + 4 -155.4650226689 3.43e-04 + 5 -155.4650433816 1.79e-05 + 6 -155.4650434501 2.44e-06 + 7 -155.4650434511 3.71e-07 + 8 -155.4650434511 5.34e-08 + 9 -155.4650434511 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650434511 + Total energy in the final basis set = -155.4650434511 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0313 -11.0313 -1.0272 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5901 -0.5478 -0.5096 -0.4939 -0.4750 -0.4333 -0.4223 + -0.4173 + -- Virtual -- + 0.6081 0.6169 0.6402 0.6856 0.6903 0.7099 0.7378 0.7557 + 0.7879 0.7925 0.7966 0.8172 0.8229 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178795 + 5 H 0.057462 + 6 H 0.056176 + 7 H 0.056605 + 8 H 0.051822 + 9 H 0.051580 + 10 H 0.051580 + 11 H 0.051822 + 12 H 0.056605 + 13 H 0.057462 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0367 + Tot 0.0367 + Quadrupole Moments (Debye-Ang) + XX -26.9538 XY -0.1823 YY -26.7096 + XZ 0.0000 YZ -0.0000 ZZ -26.8622 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6480 XYZ 0.5025 + YYZ -0.8814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4936 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.7601 XXXY -49.7089 XXYY -65.9252 + XYYY -51.9767 YYYY -107.3636 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.3082 XYZZ -16.9379 YYZZ -37.9911 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9961 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000108 -0.0001664 0.0001664 0.0000108 -0.0000014 -0.0001288 + 2 0.0010162 -0.0015261 0.0015261 -0.0010162 0.0001321 -0.0000104 + 3 0.0007672 -0.0005521 -0.0005521 0.0007673 0.0000985 -0.0001295 + 7 8 9 10 11 12 + 1 0.0001310 0.0001905 -0.0002272 0.0002272 -0.0001905 -0.0001310 + 2 -0.0001412 -0.0001847 -0.0000757 0.0000757 0.0001847 0.0001412 + 3 0.0000334 -0.0000176 -0.0001999 -0.0001999 -0.0000176 0.0000334 + 13 14 + 1 0.0000014 0.0001288 + 2 -0.0001321 0.0000104 + 3 0.0000985 -0.0001295 + Max gradient component = 1.526E-03 + RMS gradient = 4.655E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465043451 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013506 0.020577 0.078734 0.083354 0.084537 0.107328 + 0.144581 0.160196 0.170187 0.219074 0.253542 0.285875 + 0.341737 0.350301 0.352038 0.352947 0.358194 0.481729 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001453 + Step Taken. Stepsize is 0.030549 + + Maximum Tolerance Cnvgd? + Gradient 0.000397 0.000300 NO + Displacement 0.023490 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.80501571 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.582738 1.547365 + C ( 4) 3.265813 2.582738 1.541528 + H ( 5) 1.085944 2.171997 3.515872 4.231804 + H ( 6) 1.085971 2.176924 2.813630 3.655514 1.759578 + H ( 7) 1.085507 2.183075 2.876835 3.014280 1.757523 1.759243 + H ( 8) 2.150882 1.088516 2.158337 3.488362 2.456384 2.519256 + H ( 9) 2.164906 1.088578 2.166526 2.730458 2.509353 3.068080 + H ( 10) 2.730458 2.166526 1.088578 2.164906 3.729287 2.521603 + H ( 11) 3.488362 2.158337 1.088516 2.150882 4.296545 3.718624 + H ( 12) 3.014280 2.876835 2.183075 1.085507 3.992202 3.358548 + H ( 13) 4.231804 3.515872 2.171997 1.085944 5.242055 4.455014 + H ( 14) 3.655514 2.813630 2.176924 1.085971 4.455014 4.290039 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060929 + H ( 9) 2.506969 1.750799 + H ( 10) 3.084253 2.568040 3.055038 + H ( 11) 3.895597 2.370760 2.568040 1.750799 + H ( 12) 2.454188 3.895597 3.084253 2.506969 3.060929 + H ( 13) 3.992202 4.296545 3.729287 2.509353 2.456384 1.757523 + H ( 14) 3.358548 3.718624 2.521603 3.068080 2.519256 1.759243 + H ( 13) + H ( 14) 1.759578 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421044386 1.82e-01 + 2 -155.4404058408 1.09e-02 + 3 -155.4635524875 2.83e-03 + 4 -155.4650346656 3.43e-04 + 5 -155.4650553759 1.79e-05 + 6 -155.4650554443 2.43e-06 + 7 -155.4650554453 3.70e-07 + 8 -155.4650554453 5.30e-08 + 9 -155.4650554453 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650554453 + Total energy in the final basis set = -155.4650554453 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0273 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5902 -0.5479 -0.5094 -0.4939 -0.4751 -0.4334 -0.4222 + -0.4173 + -- Virtual -- + 0.6084 0.6169 0.6406 0.6854 0.6903 0.7098 0.7374 0.7557 + 0.7883 0.7926 0.7965 0.8173 0.8231 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178790 + 2 C -0.094833 + 3 C -0.094833 + 4 C -0.178790 + 5 H 0.057453 + 6 H 0.056204 + 7 H 0.056583 + 8 H 0.051813 + 9 H 0.051570 + 10 H 0.051570 + 11 H 0.051813 + 12 H 0.056583 + 13 H 0.057453 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0370 + Tot 0.0370 + Quadrupole Moments (Debye-Ang) + XX -26.9561 XY -0.1824 YY -26.7055 + XZ 0.0000 YZ -0.0000 ZZ -26.8652 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6485 XYZ 0.5012 + YYZ -0.8704 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4980 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.4623 XXXY -49.8142 XXYY -65.9067 + XYYY -51.9895 YYYY -107.4794 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2657 XYZZ -16.9458 YYZZ -38.0166 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001676 -0.0002561 0.0002561 0.0001676 -0.0000774 -0.0000669 + 2 0.0012438 -0.0015546 0.0015546 -0.0012438 0.0000227 0.0000533 + 3 0.0009280 -0.0006816 -0.0006816 0.0009280 0.0001740 -0.0002056 + 7 8 9 10 11 12 + 1 0.0000871 0.0002395 -0.0002735 0.0002735 -0.0002395 -0.0000871 + 2 -0.0001610 -0.0000881 -0.0002639 0.0002639 0.0000881 0.0001610 + 3 0.0000127 -0.0001352 -0.0000924 -0.0000924 -0.0001352 0.0000127 + 13 14 + 1 0.0000774 0.0000669 + 2 -0.0000227 -0.0000533 + 3 0.0001741 -0.0002056 + Max gradient component = 1.555E-03 + RMS gradient = 5.228E-04 + Gradient time: CPU 1.69 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465055445 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003823 0.019755 0.078675 0.083608 0.085104 0.107780 + 0.145128 0.160282 0.172546 0.233720 0.253277 0.287145 + 0.341468 0.350415 0.352328 0.353166 0.358420 0.559493 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003628 + Step Taken. Stepsize is 0.093129 + + Maximum Tolerance Cnvgd? + Gradient 0.000571 0.000300 NO + Displacement 0.067492 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095431 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.81931201 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541395 + C ( 3) 2.582256 1.546859 + C ( 4) 3.265337 2.582256 1.541395 + H ( 5) 1.085937 2.171271 3.515416 4.224663 + H ( 6) 1.085987 2.177018 2.822704 3.670290 1.759672 + H ( 7) 1.085496 2.183253 2.867529 3.005310 1.757426 1.759328 + H ( 8) 2.149605 1.088520 2.157869 3.488122 2.462065 2.509612 + H ( 9) 2.165843 1.088651 2.166097 2.730653 2.501667 3.068954 + H ( 10) 2.730653 2.166097 1.088651 2.165843 3.734041 2.533096 + H ( 11) 3.488122 2.157869 1.088520 2.149605 4.297429 3.724984 + H ( 12) 3.005310 2.867529 2.183253 1.085496 3.972384 3.374430 + H ( 13) 4.224663 3.515416 2.171271 1.085937 5.231559 4.460591 + H ( 14) 3.670290 2.822704 2.177018 1.085987 4.460591 4.314788 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060717 + H ( 9) 2.516159 1.751001 + H ( 10) 3.070630 2.566084 3.054941 + H ( 11) 3.888251 2.371439 2.566084 1.751001 + H ( 12) 2.432133 3.888251 3.070630 2.516159 3.060717 + H ( 13) 3.972384 4.297429 3.734041 2.501667 2.462065 1.757426 + H ( 14) 3.374430 3.724984 2.533096 3.068954 2.509612 1.759328 + H ( 13) + H ( 14) 1.759672 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430888653 1.82e-01 + 2 -155.4404310362 1.09e-02 + 3 -155.4635774522 2.83e-03 + 4 -155.4650590833 3.43e-04 + 5 -155.4650797893 1.79e-05 + 6 -155.4650798578 2.44e-06 + 7 -155.4650798588 3.69e-07 + 8 -155.4650798589 5.27e-08 + 9 -155.4650798589 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650798589 + Total energy in the final basis set = -155.4650798589 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9391 -0.8379 -0.7492 + -0.5915 -0.5904 -0.5481 -0.5091 -0.4939 -0.4754 -0.4334 -0.4220 + -0.4174 + -- Virtual -- + 0.6090 0.6169 0.6411 0.6853 0.6901 0.7096 0.7362 0.7555 + 0.7897 0.7928 0.7960 0.8174 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178773 + 2 C -0.094832 + 3 C -0.094832 + 4 C -0.178773 + 5 H 0.057441 + 6 H 0.056224 + 7 H 0.056561 + 8 H 0.051810 + 9 H 0.051569 + 10 H 0.051569 + 11 H 0.051810 + 12 H 0.056561 + 13 H 0.057441 + 14 H 0.056224 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -26.9581 XY -0.1829 YY -26.7022 + XZ 0.0000 YZ -0.0000 ZZ -26.8676 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6687 XYZ 0.4952 + YYZ -0.8342 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9148 XXXY -50.1682 XXYY -65.9119 + XYYY -52.1032 YYYY -107.8664 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.1987 XYZZ -16.9926 YYZZ -38.0995 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0084 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003292 -0.0004802 0.0004802 0.0003292 -0.0000951 0.0000274 + 2 0.0014125 -0.0016460 0.0016460 -0.0014125 -0.0001095 0.0001149 + 3 0.0010437 -0.0008734 -0.0008734 0.0010437 0.0001799 -0.0002013 + 7 8 9 10 11 12 + 1 0.0000225 0.0002240 -0.0002942 0.0002942 -0.0002240 -0.0000225 + 2 -0.0001493 0.0000997 -0.0003633 0.0003633 -0.0000998 0.0001493 + 3 0.0000027 -0.0002155 0.0000640 0.0000640 -0.0002155 0.0000027 + 13 14 + 1 0.0000951 -0.0000274 + 2 0.0001095 -0.0001149 + 3 0.0001799 -0.0002013 + Max gradient component = 1.646E-03 + RMS gradient = 5.918E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079859 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002551 0.020203 0.078687 0.083641 0.085102 0.107745 + 0.144925 0.160283 0.172555 0.230446 0.253145 0.286985 + 0.341961 0.350436 0.352313 0.353182 0.358195 0.549216 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001638 + Step Taken. Stepsize is 0.062942 + + Maximum Tolerance Cnvgd? + Gradient 0.000878 0.000300 NO + Displacement 0.042013 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064557 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79868791 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541445 + C ( 3) 2.583213 1.547445 + C ( 4) 3.266908 2.583213 1.541445 + H ( 5) 1.085942 2.171707 3.516759 4.222074 + H ( 6) 1.085966 2.176479 2.829178 3.681221 1.759569 + H ( 7) 1.085463 2.183594 2.862344 3.001451 1.757439 1.759207 + H ( 8) 2.149956 1.088536 2.157722 3.488421 2.468144 2.503810 + H ( 9) 2.165433 1.088592 2.167103 2.732526 2.496309 3.068161 + H ( 10) 2.732526 2.167103 1.088592 2.165433 3.739196 2.542063 + H ( 11) 3.488421 2.157722 1.088536 2.149956 4.298879 3.728572 + H ( 12) 3.001451 2.862344 2.183594 1.085463 3.961187 3.386721 + H ( 13) 4.222074 3.516759 2.171707 1.085942 5.226859 4.466036 + H ( 14) 3.681221 2.829178 2.176479 1.085966 4.466036 4.331528 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061449 + H ( 9) 2.521634 1.750831 + H ( 10) 3.062190 2.566435 3.056051 + H ( 11) 3.884156 2.370187 2.566435 1.750831 + H ( 12) 2.420068 3.884156 3.062190 2.521634 3.061449 + H ( 13) 3.961187 4.298879 3.739196 2.496309 2.468144 1.757439 + H ( 14) 3.386721 3.728572 2.542063 3.068161 2.503810 1.759207 + H ( 13) + H ( 14) 1.759569 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3422856958 1.82e-01 + 2 -155.4404370439 1.09e-02 + 3 -155.4635877002 2.83e-03 + 4 -155.4650697505 3.43e-04 + 5 -155.4650904416 1.79e-05 + 6 -155.4650905104 2.45e-06 + 7 -155.4650905114 3.71e-07 + 8 -155.4650905115 5.32e-08 + 9 -155.4650905115 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4650905115 + Total energy in the final basis set = -155.4650905115 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9391 -0.8379 -0.7492 + -0.5914 -0.5904 -0.5482 -0.5090 -0.4941 -0.4753 -0.4332 -0.4221 + -0.4174 + -- Virtual -- + 0.6091 0.6171 0.6409 0.6854 0.6897 0.7095 0.7355 0.7551 + 0.7903 0.7929 0.7957 0.8172 0.8242 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094830 + 3 C -0.094830 + 4 C -0.178792 + 5 H 0.057459 + 6 H 0.056204 + 7 H 0.056579 + 8 H 0.051820 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051820 + 12 H 0.056579 + 13 H 0.057459 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9551 XY -0.1845 YY -26.7060 + XZ 0.0000 YZ -0.0000 ZZ -26.8648 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6891 XYZ 0.4895 + YYZ -0.8114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4884 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8286 XXXY -50.4341 XXYY -65.9625 + XYYY -52.2256 YYYY -108.1532 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2015 XYZZ -17.0385 YYZZ -38.1595 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9845 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001867 -0.0002088 0.0002088 0.0001867 -0.0000816 0.0000439 + 2 0.0012021 -0.0016437 0.0016437 -0.0012021 -0.0000952 0.0000776 + 3 0.0008996 -0.0008032 -0.0008032 0.0008996 0.0001040 -0.0001099 + 7 8 9 10 11 12 + 1 -0.0000105 0.0001073 -0.0001257 0.0001257 -0.0001073 0.0000105 + 2 -0.0000718 0.0000929 -0.0002369 0.0002369 -0.0000929 0.0000718 + 3 -0.0000087 -0.0001533 0.0000715 0.0000715 -0.0001533 -0.0000087 + 13 14 + 1 0.0000816 -0.0000439 + 2 0.0000952 -0.0000776 + 3 0.0001040 -0.0001099 + Max gradient component = 1.644E-03 + RMS gradient = 5.279E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465090511 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002507 0.020219 0.078362 0.083265 0.083955 0.107457 + 0.141030 0.160281 0.172715 0.211533 0.251313 0.286215 + 0.341842 0.350511 0.352087 0.353280 0.357283 0.455118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000420 + Step Taken. Stepsize is 0.019362 + + Maximum Tolerance Cnvgd? + Gradient 0.000491 0.000300 NO + Displacement 0.013926 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78012107 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.584073 1.547829 + C ( 4) 3.268434 2.584073 1.541553 + H ( 5) 1.086007 2.172579 3.518086 4.222708 + H ( 6) 1.085937 2.175859 2.831055 3.684943 1.759489 + H ( 7) 1.085422 2.183810 2.861298 3.001512 1.757467 1.759084 + H ( 8) 2.150802 1.088598 2.157502 3.488645 2.471448 2.502383 + H ( 9) 2.164735 1.088439 2.167653 2.733717 2.494904 3.067076 + H ( 10) 2.733717 2.167653 1.088439 2.164735 3.741603 2.544921 + H ( 11) 3.488645 2.157502 1.088598 2.150802 4.299803 3.728980 + H ( 12) 3.001512 2.861298 2.183810 1.085422 3.959240 3.391241 + H ( 13) 4.222708 3.518086 2.172579 1.086007 5.227099 4.468642 + H ( 14) 3.684943 2.831055 2.175859 1.085937 4.468642 4.336445 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062235 + H ( 9) 2.522833 1.750618 + H ( 10) 3.059845 2.567004 3.056473 + H ( 11) 3.883354 2.368475 2.567004 1.750618 + H ( 12) 2.417914 3.883354 3.059845 2.522833 3.062235 + H ( 13) 3.959240 4.299803 3.741603 2.494904 2.471448 1.757467 + H ( 14) 3.391241 3.728980 2.544921 3.067076 2.502383 1.759084 + H ( 13) + H ( 14) 1.759489 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415879715 1.82e-01 + 2 -155.4404350039 1.09e-02 + 3 -155.4635896495 2.83e-03 + 4 -155.4650721301 3.43e-04 + 5 -155.4650928218 1.79e-05 + 6 -155.4650928908 2.45e-06 + 7 -155.4650928918 3.73e-07 + 8 -155.4650928919 5.37e-08 + 9 -155.4650928919 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.38s wall 0.00s + SCF energy in the final basis set = -155.4650928919 + Total energy in the final basis set = -155.4650928919 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5913 -0.5903 -0.5482 -0.5090 -0.4942 -0.4752 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6407 0.6855 0.6895 0.7096 0.7353 0.7550 + 0.7904 0.7929 0.7956 0.8171 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178798 + 5 H 0.057473 + 6 H 0.056176 + 7 H 0.056602 + 8 H 0.051828 + 9 H 0.051563 + 10 H 0.051563 + 11 H 0.051828 + 12 H 0.056602 + 13 H 0.057473 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9525 XY -0.1851 YY -26.7106 + XZ 0.0000 YZ -0.0000 ZZ -26.8610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7007 XYZ 0.4864 + YYZ -0.8046 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9326 XXXY -50.5271 XXYY -66.0025 + XYYY -52.2921 YYYY -108.2530 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2256 XYZZ -17.0607 YYZZ -38.1797 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9591 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000315 -0.0001062 0.0001062 0.0000315 -0.0000056 0.0000154 + 2 0.0009527 -0.0016116 0.0016116 -0.0009527 -0.0000225 0.0000123 + 3 0.0007117 -0.0007065 -0.0007065 0.0007117 0.0000131 -0.0000166 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000156 -0.0000340 0.0000340 -0.0000156 0.0000010 + 2 -0.0000089 0.0000330 -0.0000360 0.0000360 -0.0000330 0.0000089 + 3 0.0000005 -0.0000231 0.0000209 0.0000209 -0.0000231 0.0000005 + 13 14 + 1 0.0000056 -0.0000154 + 2 0.0000225 -0.0000123 + 3 0.0000131 -0.0000166 + Max gradient component = 1.612E-03 + RMS gradient = 4.644E-04 + Gradient time: CPU 1.65 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092892 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002767 0.019744 0.077344 0.081879 0.083827 0.107477 + 0.135777 0.160255 0.172674 0.198681 0.250534 0.286904 + 0.340438 0.350661 0.351895 0.353382 0.356973 0.419553 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000022 + Step Taken. Stepsize is 0.002870 + + Maximum Tolerance Cnvgd? + Gradient 0.000128 0.000300 YES + Displacement 0.002408 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003011 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77555958 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662605 1.82e-01 + 2 -155.4404342576 1.09e-02 + 3 -155.4635896442 2.83e-03 + 4 -155.4650722488 3.43e-04 + 5 -155.4650929393 1.80e-05 + 6 -155.4650930083 2.45e-06 + 7 -155.4650930093 3.73e-07 + 8 -155.4650930094 5.38e-08 + 9 -155.4650930094 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4650930094 + Total energy in the final basis set = -155.4650930094 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093009 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002605 0.019361 0.076604 0.081435 0.083823 0.106995 + 0.138021 0.160780 0.172430 0.193199 0.254782 0.288625 + 0.347136 0.351580 0.352513 0.355661 0.356453 0.417857 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001167 + + Maximum Tolerance Cnvgd? + Gradient 0.000018 0.000300 YES + Displacement 0.000874 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Final energy is -155.465093009360 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088429 +H 1 1.088595 2 107.047132 +C 1 1.541551 2 109.570074 3 117.477133 0 +H 4 1.085422 1 111.278659 2 61.107484 0 +H 4 1.085939 1 110.603326 2 -178.574602 0 +H 4 1.086003 1 110.359903 2 -58.864667 0 +C 1 1.548007 2 109.391882 3 -117.464010 0 +H 8 1.088429 1 109.391882 2 -170.453809 0 +H 8 1.088595 1 108.576939 2 73.047662 0 +C 8 1.541551 1 113.535349 2 -47.726907 0 +H 11 1.085422 8 111.278659 1 -61.521147 0 +H 11 1.085939 8 110.603326 1 58.796767 0 +H 11 1.086003 8 110.359903 1 178.506702 0 +$end + +PES scan, value: 75.0000 energy: -155.4650930094 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662645 1.82e-01 + 2 -155.4404342616 1.09e-02 + 3 -155.4635896481 2.83e-03 + 4 -155.4650722528 3.43e-04 + 5 -155.4650929432 1.80e-05 + 6 -155.4650930122 2.45e-06 + 7 -155.4650930133 3.73e-07 + 8 -155.4650930133 5.38e-08 + 9 -155.4650930133 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 1.00s + SCF energy in the final basis set = -155.4650930133 + Total energy in the final basis set = -155.4650930133 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093013 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053500 0.078272 0.082934 + 0.082934 0.083613 0.083613 0.104532 0.121703 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219783 + 0.219783 0.278213 0.283820 0.283820 0.349755 0.349755 + 0.349948 0.349948 0.352787 0.352787 0.352862 0.352862 + 0.353471 0.353471 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03535999 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03105330 + Step Taken. Stepsize is 0.253349 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253349 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.32512463 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582377 1.547985 + C ( 4) 3.414283 2.582377 1.541569 + H ( 5) 1.086010 2.172760 3.516104 4.345968 + H ( 6) 1.085934 2.175729 2.808254 3.846828 1.759470 + H ( 7) 1.085418 2.183821 2.880056 3.223523 1.757490 1.759056 + H ( 8) 2.072929 1.088603 2.157549 3.470023 2.388416 2.404932 + H ( 9) 2.236202 1.088417 2.163012 2.678185 2.572789 3.116252 + H ( 10) 2.678185 2.163012 1.088417 2.236202 3.691060 2.469771 + H ( 11) 3.470023 2.157549 1.088603 2.072929 4.280047 3.663189 + H ( 12) 3.223523 2.880056 2.183821 1.085418 4.155381 3.681432 + H ( 13) 4.345968 3.516104 2.172760 1.086010 5.333136 4.606811 + H ( 14) 3.846828 2.808254 2.175729 1.085934 4.606811 4.489971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.004287 + H ( 9) 2.616293 1.752775 + H ( 10) 3.000373 2.560856 3.049893 + H ( 11) 3.904758 2.369271 2.560856 1.752775 + H ( 12) 2.702402 3.904758 3.000373 2.616293 3.004287 + H ( 13) 4.155381 4.280047 3.691060 2.572789 2.388416 1.757490 + H ( 14) 3.681432 3.663189 2.469771 3.116252 2.404932 1.759056 + H ( 13) + H ( 14) 1.759470 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3443291956 1.82e-01 + 2 -155.4345104853 1.09e-02 + 3 -155.4576707208 2.83e-03 + 4 -155.4591574605 3.40e-04 + 5 -155.4591778614 1.81e-05 + 6 -155.4591779312 2.64e-06 + 7 -155.4591779325 4.12e-07 + 8 -155.4591779325 6.48e-08 + 9 -155.4591779325 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4591779325 + Total energy in the final basis set = -155.4591779325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0270 -0.9410 -0.8354 -0.7501 + -0.5932 -0.5895 -0.5469 -0.5132 -0.4823 -0.4819 -0.4446 -0.4167 + -0.4089 + -- Virtual -- + 0.6011 0.6088 0.6525 0.6820 0.6917 0.7040 0.7366 0.7572 + 0.7844 0.7930 0.7948 0.8160 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177579 + 2 C -0.096201 + 3 C -0.096201 + 4 C -0.177579 + 5 H 0.057399 + 6 H 0.057780 + 7 H 0.054424 + 8 H 0.050254 + 9 H 0.053924 + 10 H 0.053924 + 11 H 0.050254 + 12 H 0.054424 + 13 H 0.057399 + 14 H 0.057780 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0752 + Tot 0.0752 + Quadrupole Moments (Debye-Ang) + XX -26.9609 XY -0.0896 YY -26.4835 + XZ 0.0000 YZ -0.0000 ZZ -27.0370 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.1556 XYZ 0.5267 + YYZ -0.1851 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -279.4045 XXXY -55.6340 XXYY -69.8769 + XYYY -57.4718 YYYY -119.0028 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.3001 XYZZ -18.8119 YYZZ -38.1868 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.8227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002577 -0.0004231 0.0004231 0.0002577 -0.0000557 0.0010317 + 2 0.0127968 -0.0184204 0.0184201 -0.0127965 -0.0000096 0.0012780 + 3 0.0134289 -0.0151399 -0.0151403 0.0134291 0.0000897 -0.0016251 + 7 8 9 10 11 12 + 1 -0.0006065 0.0051573 -0.0059217 0.0059217 -0.0051573 0.0006065 + 2 -0.0015119 0.0080796 -0.0037187 0.0037189 -0.0080797 0.0015120 + 3 0.0017934 -0.0064608 0.0079139 0.0079138 -0.0064606 0.0017933 + 13 14 + 1 0.0000557 -0.0010317 + 2 0.0000096 -0.0012780 + 3 0.0000897 -0.0016250 + Max gradient component = 1.842E-02 + RMS gradient = 7.462E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459177933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.516 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.926782 0.045007 0.060342 0.078294 0.078359 0.082994 + 0.083933 0.104538 0.104538 0.147903 0.160000 0.178990 + 0.219783 0.220704 0.278334 0.284171 0.349827 0.349948 + 0.350625 0.352787 0.352787 0.352862 0.352937 0.353471 + 0.353952 1.088889 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00068275 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404733 + Step Taken. Stepsize is 0.169153 + + Maximum Tolerance Cnvgd? + Gradient 0.030070 0.000300 NO + Displacement 0.132107 0.001200 NO + Energy change 0.005915 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175353 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.24220697 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.582320 1.549182 + C ( 4) 3.417453 2.582320 1.542988 + H ( 5) 1.086059 2.174695 3.516847 4.350908 + H ( 6) 1.085283 2.163954 2.791214 3.839566 1.760653 + H ( 7) 1.086596 2.197429 2.893315 3.243659 1.757112 1.759323 + H ( 8) 2.102544 1.089869 2.142933 3.453877 2.422039 2.421247 + H ( 9) 2.212935 1.086954 2.183515 2.692605 2.545869 3.090262 + H ( 10) 2.692605 2.183515 1.086954 2.212935 3.709048 2.472560 + H ( 11) 3.453877 2.142933 1.089869 2.102544 4.261314 3.621493 + H ( 12) 3.243659 2.893315 2.197429 1.086596 4.175935 3.699549 + H ( 13) 4.350908 3.516847 2.174695 1.086059 5.338955 4.601456 + H ( 14) 3.839566 2.791214 2.163954 1.085283 4.601456 4.471607 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035864 + H ( 9) 2.605634 1.749459 + H ( 10) 3.007535 2.590127 3.073726 + H ( 11) 3.912887 2.309866 2.590127 1.749459 + H ( 12) 2.736064 3.912887 3.007535 2.605634 3.035864 + H ( 13) 4.175935 4.261314 3.709048 2.545869 2.422039 1.757112 + H ( 14) 3.699549 3.621493 2.472560 3.090262 2.421247 1.759323 + H ( 13) + H ( 14) 1.760653 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368720313 1.82e-01 + 2 -155.4368238666 1.09e-02 + 3 -155.4599707409 2.83e-03 + 4 -155.4614587739 3.43e-04 + 5 -155.4614794515 1.80e-05 + 6 -155.4614795203 2.69e-06 + 7 -155.4614795215 3.80e-07 + 8 -155.4614795216 5.61e-08 + 9 -155.4614795216 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4614795216 + Total energy in the final basis set = -155.4614795216 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0313 -11.0313 -1.0265 -0.9402 -0.8353 -0.7509 + -0.5909 -0.5880 -0.5489 -0.5125 -0.4863 -0.4784 -0.4424 -0.4151 + -0.4137 + -- Virtual -- + 0.6084 0.6128 0.6402 0.6837 0.6961 0.6993 0.7380 0.7521 + 0.7809 0.7943 0.7950 0.8221 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177642 + 2 C -0.095625 + 3 C -0.095625 + 4 C -0.177642 + 5 H 0.057028 + 6 H 0.057055 + 7 H 0.054916 + 8 H 0.050221 + 9 H 0.054047 + 10 H 0.054047 + 11 H 0.050221 + 12 H 0.054916 + 13 H 0.057028 + 14 H 0.057055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0757 + Tot 0.0757 + Quadrupole Moments (Debye-Ang) + XX -26.9838 XY -0.1926 YY -26.6050 + XZ 0.0000 YZ -0.0000 ZZ -26.9127 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2518 XYZ 0.4824 + YYZ -0.2114 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7752 + Hexadecapole Moments (Debye-Ang^3) + XXXX -280.4100 XXXY -55.6462 XXYY -70.0884 + XYYY -57.4623 YYYY -119.0741 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.4167 XYZZ -18.6782 YYZZ -38.1749 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.2734 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002795 -0.0011850 0.0011850 0.0002795 -0.0000671 -0.0003645 + 2 0.0082842 -0.0202017 0.0202014 -0.0082841 -0.0002228 -0.0003106 + 3 0.0074370 -0.0107459 -0.0107463 0.0074372 -0.0000544 0.0000626 + 7 8 9 10 11 12 + 1 0.0006609 0.0011098 -0.0009992 0.0009992 -0.0011098 -0.0006609 + 2 0.0001607 0.0054218 -0.0008836 0.0008837 -0.0054219 -0.0001607 + 3 -0.0004226 -0.0019421 0.0056654 0.0056654 -0.0019420 -0.0004226 + 13 14 + 1 0.0000671 0.0003645 + 2 0.0002228 0.0003106 + 3 -0.0000544 0.0000626 + Max gradient component = 2.020E-02 + RMS gradient = 5.848E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461479522 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.998 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913450 0.033206 0.045040 0.078238 0.078294 0.082954 + 0.084187 0.104538 0.104544 0.135433 0.159953 0.160000 + 0.199766 0.219783 0.243285 0.278153 0.287094 0.349846 + 0.351539 0.352786 0.352787 0.352862 0.353042 0.359164 + 1.112557 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000015 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253284 + Step Taken. Stepsize is 0.262404 + + Maximum Tolerance Cnvgd? + Gradient 0.007246 0.000300 NO + Displacement 0.180071 0.001200 NO + Energy change -0.002302 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.221768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.13078262 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542277 + C ( 3) 2.590853 1.550799 + C ( 4) 3.434170 2.590853 1.542277 + H ( 5) 1.086205 2.176601 3.525677 4.361817 + H ( 6) 1.085645 2.166513 2.814944 3.871524 1.758998 + H ( 7) 1.086217 2.190246 2.884703 3.247355 1.759861 1.759413 + H ( 8) 2.132554 1.089394 2.143857 3.448938 2.457331 2.462873 + H ( 9) 2.180634 1.086851 2.185738 2.689045 2.511879 3.070370 + H ( 10) 2.689045 2.185738 1.086851 2.180634 3.716022 2.495116 + H ( 11) 3.448938 2.143857 1.089394 2.132554 4.259960 3.613671 + H ( 12) 3.247355 2.884703 2.190246 1.086217 4.169432 3.724854 + H ( 13) 4.361817 3.525677 2.176601 1.086205 5.346858 4.627503 + H ( 14) 3.871524 2.814944 2.166513 1.085645 4.627503 4.512309 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.053631 + H ( 9) 2.558987 1.747230 + H ( 10) 2.964455 2.634559 3.066511 + H ( 11) 3.902764 2.279646 2.634559 1.747230 + H ( 12) 2.728679 3.902764 2.964455 2.558987 3.053631 + H ( 13) 4.169432 4.259960 3.716022 2.511879 2.457331 1.759861 + H ( 14) 3.724854 3.613671 2.495116 3.070370 2.462873 1.759413 + H ( 13) + H ( 14) 1.758998 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359038335 1.82e-01 + 2 -155.4384951592 1.09e-02 + 3 -155.4616386360 2.83e-03 + 4 -155.4631255970 3.42e-04 + 5 -155.4631462448 1.81e-05 + 6 -155.4631463139 2.79e-06 + 7 -155.4631463153 3.81e-07 + 8 -155.4631463153 5.64e-08 + 9 -155.4631463153 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4631463153 + Total energy in the final basis set = -155.4631463153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0314 -11.0314 -1.0260 -0.9405 -0.8354 -0.7514 + -0.5897 -0.5872 -0.5499 -0.5138 -0.4886 -0.4763 -0.4374 -0.4185 + -0.4157 + -- Virtual -- + 0.6091 0.6133 0.6365 0.6853 0.6983 0.6993 0.7382 0.7522 + 0.7818 0.7946 0.7955 0.8237 0.8289 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177866 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177866 + 5 H 0.057309 + 6 H 0.056414 + 7 H 0.055646 + 8 H 0.050915 + 9 H 0.053215 + 10 H 0.053215 + 11 H 0.050915 + 12 H 0.055646 + 13 H 0.057309 + 14 H 0.056414 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9565 XY -0.2200 YY -26.7211 + XZ 0.0000 YZ -0.0000 ZZ -26.8266 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4048 XYZ 0.4823 + YYZ -0.4012 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.4567 XXXY -56.5115 XXYY -70.5407 + XYYY -58.1107 YYYY -120.2640 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -65.5677 XYZZ -18.9856 YYZZ -38.3966 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013018 -0.0014189 0.0014189 -0.0013018 0.0001887 -0.0003734 + 2 0.0028542 -0.0114121 0.0114120 -0.0028541 0.0004796 -0.0004020 + 3 0.0029499 -0.0060159 -0.0060161 0.0029500 0.0000738 0.0005778 + 7 8 9 10 11 12 + 1 0.0002748 -0.0010405 0.0011639 -0.0011639 0.0010405 -0.0002748 + 2 0.0002737 0.0019069 0.0007576 -0.0007575 -0.0019069 -0.0002737 + 3 -0.0002270 0.0003005 0.0023410 0.0023410 0.0003006 -0.0002270 + 13 14 + 1 -0.0001887 0.0003734 + 2 -0.0004796 0.0004020 + 3 0.0000738 0.0005778 + Max gradient component = 1.141E-02 + RMS gradient = 3.088E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463146315 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.999 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875470 0.019927 0.045063 0.078639 0.083102 0.084252 + 0.104538 0.104539 0.145006 0.159998 0.161316 0.219164 + 0.219783 0.243143 0.278701 0.287208 0.349948 0.349963 + 0.352005 0.352787 0.352857 0.352862 0.353100 0.353471 + 0.359368 1.178139 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001462 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087827 + Step Taken. Stepsize is 0.189895 + + Maximum Tolerance Cnvgd? + Gradient 0.006078 0.000300 NO + Displacement 0.108975 0.001200 NO + Energy change -0.001667 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.31197596 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541411 + C ( 3) 2.582083 1.550126 + C ( 4) 3.416630 2.582083 1.541411 + H ( 5) 1.085902 2.172759 3.517555 4.333774 + H ( 6) 1.085900 2.173071 2.823951 3.877825 1.759428 + H ( 7) 1.086282 2.185413 2.858454 3.211013 1.760124 1.758719 + H ( 8) 2.148265 1.088710 2.156101 3.443914 2.471829 2.492523 + H ( 9) 2.167480 1.088028 2.177978 2.654388 2.494271 3.066832 + H ( 10) 2.654388 2.177978 1.088028 2.167480 3.690788 2.484930 + H ( 11) 3.443914 2.156101 1.088710 2.148265 4.263881 3.609593 + H ( 12) 3.211013 2.858454 2.185413 1.086282 4.113509 3.721202 + H ( 13) 4.333774 3.517555 2.172759 1.085902 5.313592 4.621265 + H ( 14) 3.877825 2.823951 2.173071 1.085900 4.621265 4.534616 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062073 + H ( 9) 2.534409 1.747821 + H ( 10) 2.895623 2.669413 3.046741 + H ( 11) 3.883378 2.296200 2.669413 1.747821 + H ( 12) 2.672730 3.883378 2.895623 2.534409 3.062073 + H ( 13) 4.113509 4.263881 3.690788 2.494271 2.471829 1.760124 + H ( 14) 3.721202 3.609593 2.484930 3.066832 2.492523 1.758719 + H ( 13) + H ( 14) 1.759428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3383827304 1.82e-01 + 2 -155.4390458004 1.09e-02 + 3 -155.4621623072 2.83e-03 + 4 -155.4636460197 3.41e-04 + 5 -155.4636665213 1.79e-05 + 6 -155.4636665891 2.70e-06 + 7 -155.4636665904 3.74e-07 + 8 -155.4636665904 5.46e-08 + 9 -155.4636665904 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4636665904 + Total energy in the final basis set = -155.4636665904 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8348 -0.7521 + -0.5920 -0.5853 -0.5498 -0.5134 -0.4893 -0.4761 -0.4349 -0.4213 + -0.4155 + -- Virtual -- + 0.6075 0.6150 0.6368 0.6841 0.6991 0.7002 0.7374 0.7539 + 0.7834 0.7944 0.7948 0.8192 0.8335 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177768 + 2 C -0.095596 + 3 C -0.095596 + 4 C -0.177768 + 5 H 0.057245 + 6 H 0.056254 + 7 H 0.055903 + 8 H 0.051487 + 9 H 0.052474 + 10 H 0.052474 + 11 H 0.051487 + 12 H 0.055903 + 13 H 0.057245 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0395 + Tot 0.0395 + Quadrupole Moments (Debye-Ang) + XX -26.9706 XY -0.2244 YY -26.7639 + XZ 0.0000 YZ 0.0000 ZZ -26.7913 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.4867 + YYZ -0.5901 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.9841 XXXY -56.3662 XXYY -70.1596 + XYYY -57.6120 YYYY -120.9619 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.8863 XYZZ -18.9167 YYZZ -38.6121 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4391 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000407 -0.0008000 0.0008000 -0.0000407 -0.0002016 -0.0001885 + 2 0.0014209 -0.0048497 0.0048497 -0.0014208 0.0000113 -0.0000241 + 3 0.0015293 -0.0026516 -0.0026517 0.0015294 0.0004663 0.0000157 + 7 8 9 10 11 12 + 1 0.0000971 -0.0009208 0.0007978 -0.0007978 0.0009208 -0.0000971 + 2 0.0003068 -0.0001399 0.0000774 -0.0000774 0.0001399 -0.0003068 + 3 -0.0003885 0.0005942 0.0004346 0.0004346 0.0005942 -0.0003885 + 13 14 + 1 0.0002016 0.0001885 + 2 -0.0000113 0.0000241 + 3 0.0004663 0.0000157 + Max gradient component = 4.850E-03 + RMS gradient = 1.348E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463666590 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848963 0.017145 0.045207 0.078483 0.083175 0.084051 + 0.104538 0.104947 0.143163 0.160008 0.164839 0.203701 + 0.245806 0.281658 0.287288 0.350141 0.351997 0.352787 + 0.352923 0.353471 0.354184 0.357855 1.217045 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000641 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012498 + Step Taken. Stepsize is 0.059378 + + Maximum Tolerance Cnvgd? + Gradient 0.004122 0.000300 NO + Displacement 0.027705 0.001200 NO + Energy change -0.000520 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080390 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.29750574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541764 + C ( 3) 2.582713 1.552465 + C ( 4) 3.415612 2.582713 1.541764 + H ( 5) 1.086203 2.176271 3.521147 4.330322 + H ( 6) 1.085780 2.174088 2.829282 3.884060 1.759645 + H ( 7) 1.085947 2.182056 2.848997 3.200227 1.758913 1.759181 + H ( 8) 2.148975 1.088425 2.166312 3.448765 2.476590 2.495410 + H ( 9) 2.164406 1.087823 2.174789 2.643764 2.494232 3.065104 + H ( 10) 2.643764 2.174789 1.087823 2.164406 3.684961 2.482483 + H ( 11) 3.448765 2.166312 1.088425 2.148975 4.276537 3.613791 + H ( 12) 3.200227 2.848997 2.182056 1.085947 4.095434 3.721833 + H ( 13) 4.330322 3.521147 2.176271 1.086203 5.309310 4.625270 + H ( 14) 3.884060 2.829282 2.174088 1.085780 4.625270 4.544800 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059868 + H ( 9) 2.525789 1.748561 + H ( 10) 2.869907 2.682284 3.037256 + H ( 11) 3.877494 2.317070 2.682284 1.748561 + H ( 12) 2.653256 3.877494 2.869907 2.525789 3.059868 + H ( 13) 4.095434 4.276537 3.684961 2.494232 2.476590 1.758913 + H ( 14) 3.721833 3.613791 2.482483 3.065104 2.495410 1.759181 + H ( 13) + H ( 14) 1.759645 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353921694 1.82e-01 + 2 -155.4390897134 1.09e-02 + 3 -155.4622172231 2.83e-03 + 4 -155.4637021966 3.40e-04 + 5 -155.4637226147 1.80e-05 + 6 -155.4637226826 2.73e-06 + 7 -155.4637226839 3.70e-07 + 8 -155.4637226839 5.22e-08 + 9 -155.4637226839 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637226839 + Total energy in the final basis set = -155.4637226839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0263 -0.9402 -0.8344 -0.7526 + -0.5927 -0.5851 -0.5494 -0.5134 -0.4888 -0.4760 -0.4341 -0.4219 + -0.4162 + -- Virtual -- + 0.6054 0.6148 0.6380 0.6847 0.6993 0.7001 0.7367 0.7545 + 0.7838 0.7938 0.7939 0.8181 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177769 + 2 C -0.095682 + 3 C -0.095682 + 4 C -0.177769 + 5 H 0.057256 + 6 H 0.056259 + 7 H 0.055885 + 8 H 0.051751 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051751 + 12 H 0.055885 + 13 H 0.057256 + 14 H 0.056259 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0333 + Tot 0.0333 + Quadrupole Moments (Debye-Ang) + XX -26.9512 XY -0.2094 YY -26.7762 + XZ 0.0000 YZ 0.0000 ZZ -26.7979 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6073 XYZ 0.4961 + YYZ -0.6457 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.4257 XXXY -56.3988 XXYY -70.1592 + XYYY -57.6202 YYYY -121.3355 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.7293 XYZZ -18.9500 YYZZ -38.6937 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4882 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003583 0.0001219 -0.0001219 -0.0003583 0.0001433 -0.0001180 + 2 0.0015216 -0.0030396 0.0030396 -0.0015216 0.0002286 -0.0001333 + 3 0.0015777 -0.0015080 -0.0015080 0.0015777 -0.0000568 0.0000619 + 7 8 9 10 11 12 + 1 0.0001372 0.0001085 0.0000807 -0.0000807 -0.0001085 -0.0001372 + 2 -0.0000901 -0.0002108 0.0002882 -0.0002882 0.0002108 0.0000901 + 3 0.0000262 0.0000500 -0.0001509 -0.0001509 0.0000500 0.0000262 + 13 14 + 1 -0.0001433 0.0001180 + 2 -0.0002286 0.0001333 + 3 -0.0000568 0.0000619 + Max gradient component = 3.040E-03 + RMS gradient = 8.937E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463722684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017883 0.044491 0.077630 0.083190 0.083809 0.106724 + 0.138317 0.160065 0.172595 0.188798 0.249158 0.286285 + 0.309249 0.350411 0.351918 0.352933 0.356818 0.361575 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001099 + Step Taken. Stepsize is 0.010137 + + Maximum Tolerance Cnvgd? + Gradient 0.000962 0.000300 NO + Displacement 0.006821 0.001200 NO + Energy change -0.000056 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35240030 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541605 + C ( 3) 2.580156 1.551026 + C ( 4) 3.411656 2.580156 1.541605 + H ( 5) 1.086068 2.174844 3.517963 4.324835 + H ( 6) 1.085875 2.175021 2.828795 3.882758 1.759845 + H ( 7) 1.085997 2.181902 2.845639 3.194991 1.759054 1.759077 + H ( 8) 2.148609 1.088381 2.165455 3.447130 2.475670 2.495364 + H ( 9) 2.165701 1.088068 2.172969 2.639744 2.493765 3.066870 + H ( 10) 2.639744 2.172969 1.088068 2.165701 3.680944 2.480179 + H ( 11) 3.447130 2.165455 1.088381 2.148609 4.274521 3.613951 + H ( 12) 3.194991 2.845639 2.181902 1.085997 4.088011 3.719864 + H ( 13) 4.324835 3.517963 2.174844 1.086068 5.302898 4.622014 + H ( 14) 3.882758 2.828795 2.175021 1.085875 4.622014 4.545509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059597 + H ( 9) 2.527397 1.749041 + H ( 10) 2.865019 2.680379 3.035662 + H ( 11) 3.874786 2.317188 2.680379 1.749041 + H ( 12) 2.646454 3.874786 2.865019 2.527397 3.059597 + H ( 13) 4.088011 4.274521 3.680944 2.493765 2.475670 1.759054 + H ( 14) 3.719864 3.613951 2.480179 3.066870 2.495364 1.759077 + H ( 13) + H ( 14) 1.759845 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375359768 1.82e-01 + 2 -155.4391073892 1.09e-02 + 3 -155.4622243646 2.83e-03 + 4 -155.4637079746 3.40e-04 + 5 -155.4637283711 1.79e-05 + 6 -155.4637284386 2.71e-06 + 7 -155.4637284399 3.67e-07 + 8 -155.4637284399 5.16e-08 + 9 -155.4637284399 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 0.00s + SCF energy in the final basis set = -155.4637284399 + Total energy in the final basis set = -155.4637284399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5494 -0.5133 -0.4888 -0.4763 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6060 0.6147 0.6386 0.6843 0.6996 0.6999 0.7365 0.7548 + 0.7841 0.7938 0.7940 0.8182 0.8343 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177742 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177742 + 5 H 0.057234 + 6 H 0.056282 + 7 H 0.055862 + 8 H 0.051739 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051739 + 12 H 0.055862 + 13 H 0.057234 + 14 H 0.056282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0331 + Tot 0.0331 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.2095 YY -26.7693 + XZ 0.0000 YZ -0.0000 ZZ -26.8002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6061 XYZ 0.4984 + YYZ -0.6472 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1168 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7898 XXXY -56.3284 XXYY -70.0488 + XYYY -57.4949 YYYY -121.3106 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6237 XYZZ -18.9142 YYZZ -38.6994 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5390 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000636 -0.0004071 0.0004071 -0.0000636 -0.0000157 -0.0000822 + 2 0.0017834 -0.0030132 0.0030132 -0.0017834 0.0000593 0.0000291 + 3 0.0017485 -0.0016508 -0.0016509 0.0017485 0.0001033 -0.0000853 + 7 8 9 10 11 12 + 1 0.0000739 0.0000648 -0.0001334 0.0001334 -0.0000648 -0.0000739 + 2 -0.0000811 -0.0001423 -0.0000580 0.0000580 0.0001423 0.0000811 + 3 -0.0000088 0.0000084 -0.0001152 -0.0001152 0.0000084 -0.0000088 + 13 14 + 1 0.0000157 0.0000822 + 2 -0.0000593 -0.0000291 + 3 0.0001033 -0.0000853 + Max gradient component = 3.013E-03 + RMS gradient = 9.338E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463728440 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017757 0.028361 0.078374 0.083428 0.083943 0.108289 + 0.140087 0.160104 0.172330 0.201274 0.248934 0.286099 + 0.341183 0.350457 0.352069 0.352916 0.357429 0.444590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000331 + Step Taken. Stepsize is 0.010268 + + Maximum Tolerance Cnvgd? + Gradient 0.000242 0.000300 YES + Displacement 0.008624 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34963003 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.580247 1.551220 + C ( 4) 3.411675 2.580247 1.541573 + H ( 5) 1.086048 2.174645 3.517977 4.324205 + H ( 6) 1.085861 2.175020 2.829642 3.883872 1.759872 + H ( 7) 1.086011 2.182011 2.845090 3.194606 1.759044 1.759018 + H ( 8) 2.147967 1.088371 2.165596 3.447418 2.475585 2.493787 + H ( 9) 2.166136 1.088085 2.173257 2.640254 2.493258 3.067166 + H ( 10) 2.640254 2.173257 1.088085 2.166136 3.681602 2.481642 + H ( 11) 3.447418 2.165596 1.088371 2.147967 4.274874 3.615021 + H ( 12) 3.194606 2.845090 2.182011 1.086011 4.086473 3.721248 + H ( 13) 4.324205 3.517977 2.174645 1.086048 5.301886 4.622421 + H ( 14) 3.883872 2.829642 2.175020 1.085861 4.622421 4.547187 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059244 + H ( 9) 2.528895 1.749132 + H ( 10) 2.864608 2.679859 3.036240 + H ( 11) 3.874370 2.317790 2.679859 1.749132 + H ( 12) 2.645687 3.874370 2.864608 2.528895 3.059244 + H ( 13) 4.086473 4.274874 3.681602 2.493258 2.475585 1.759044 + H ( 14) 3.721248 3.615021 2.481642 3.067166 2.493787 1.759018 + H ( 13) + H ( 14) 1.759872 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3373796347 1.82e-01 + 2 -155.4391105505 1.09e-02 + 3 -155.4622272406 2.83e-03 + 4 -155.4637108860 3.40e-04 + 5 -155.4637312726 1.79e-05 + 6 -155.4637313401 2.71e-06 + 7 -155.4637313414 3.67e-07 + 8 -155.4637313414 5.16e-08 + 9 -155.4637313414 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4637313414 + Total energy in the final basis set = -155.4637313414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5928 -0.5853 -0.5494 -0.5133 -0.4887 -0.4764 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6061 0.6147 0.6386 0.6842 0.6996 0.6998 0.7364 0.7547 + 0.7842 0.7938 0.7941 0.8183 0.8341 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177752 + 2 C -0.095651 + 3 C -0.095651 + 4 C -0.177752 + 5 H 0.057234 + 6 H 0.056295 + 7 H 0.055847 + 8 H 0.051728 + 9 H 0.052299 + 10 H 0.052299 + 11 H 0.051728 + 12 H 0.055847 + 13 H 0.057234 + 14 H 0.056295 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -26.9610 XY -0.2096 YY -26.7675 + XZ 0.0000 YZ -0.0000 ZZ -26.8021 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6052 XYZ 0.4994 + YYZ -0.6422 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1158 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7894 XXXY -56.3562 XXYY -70.0509 + XYYY -57.5015 YYYY -121.3357 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6250 XYZZ -18.9150 YYZZ -38.7005 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000631 -0.0002534 0.0002534 -0.0000631 -0.0000373 -0.0000725 + 2 0.0018620 -0.0031659 0.0031659 -0.0018619 0.0000315 0.0000277 + 3 0.0018615 -0.0017348 -0.0017349 0.0018615 0.0001099 -0.0001058 + 7 8 9 10 11 12 + 1 0.0000629 0.0000981 -0.0001295 0.0001295 -0.0000981 -0.0000629 + 2 -0.0000706 -0.0000631 -0.0000940 0.0000940 0.0000631 0.0000706 + 3 -0.0000174 -0.0000439 -0.0000695 -0.0000695 -0.0000439 -0.0000174 + 13 14 + 1 0.0000373 0.0000725 + 2 -0.0000315 -0.0000277 + 3 0.0001099 -0.0001058 + Max gradient component = 3.166E-03 + RMS gradient = 9.788E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463731341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004879 0.022436 0.078557 0.083498 0.084141 0.110647 + 0.142823 0.160117 0.176293 0.215259 0.250785 0.292045 + 0.347397 0.351825 0.352643 0.356469 0.362906 0.411371 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001518 + Step Taken. Stepsize is 0.054776 + + Maximum Tolerance Cnvgd? + Gradient 0.000261 0.000300 YES + Displacement 0.041502 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054484 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34601638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541599 + C ( 3) 2.580329 1.551462 + C ( 4) 3.411611 2.580329 1.541599 + H ( 5) 1.086069 2.174812 3.518241 4.320395 + H ( 6) 1.085822 2.174778 2.834485 3.890937 1.759924 + H ( 7) 1.086007 2.182270 2.840225 3.191022 1.758912 1.758943 + H ( 8) 2.146569 1.088381 2.165664 3.447993 2.478936 2.486947 + H ( 9) 2.167206 1.088031 2.173588 2.641085 2.490172 3.067511 + H ( 10) 2.641085 2.173588 1.088031 2.167206 3.684146 2.489134 + H ( 11) 3.447993 2.165664 1.088381 2.146569 4.276959 3.619077 + H ( 12) 3.191022 2.840225 2.182270 1.086007 4.075440 3.729462 + H ( 13) 4.320395 3.518241 2.174812 1.086069 5.295964 4.625572 + H ( 14) 3.890937 2.834485 2.174778 1.085822 4.625572 4.557784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058474 + H ( 9) 2.535139 1.749482 + H ( 10) 2.857543 2.678208 3.037120 + H ( 11) 3.870265 2.318827 2.678208 1.749482 + H ( 12) 2.639004 3.870265 2.857543 2.535139 3.058474 + H ( 13) 4.075440 4.276959 3.684146 2.490172 2.478936 1.758912 + H ( 14) 3.729462 3.619077 2.489134 3.067511 2.486947 1.758943 + H ( 13) + H ( 14) 1.759924 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370826987 1.82e-01 + 2 -155.4391207135 1.09e-02 + 3 -155.4622373011 2.83e-03 + 4 -155.4637209486 3.40e-04 + 5 -155.4637413110 1.79e-05 + 6 -155.4637413786 2.71e-06 + 7 -155.4637413799 3.67e-07 + 8 -155.4637413799 5.14e-08 + 9 -155.4637413799 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4637413799 + Total energy in the final basis set = -155.4637413799 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5928 -0.5854 -0.5494 -0.5131 -0.4886 -0.4765 -0.4344 -0.4216 + -0.4162 + -- Virtual -- + 0.6065 0.6147 0.6388 0.6841 0.6995 0.6995 0.7359 0.7545 + 0.7845 0.7936 0.7941 0.8188 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177765 + 2 C -0.095635 + 3 C -0.095635 + 4 C -0.177765 + 5 H 0.057225 + 6 H 0.056317 + 7 H 0.055813 + 8 H 0.051709 + 9 H 0.052336 + 10 H 0.052336 + 11 H 0.051709 + 12 H 0.055813 + 13 H 0.057225 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0344 + Tot 0.0344 + Quadrupole Moments (Debye-Ang) + XX -26.9601 XY -0.2086 YY -26.7640 + XZ 0.0000 YZ -0.0000 ZZ -26.8059 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6210 XYZ 0.5031 + YYZ -0.6208 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1091 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.6061 XXXY -56.5081 XXYY -70.0438 + XYYY -57.5419 YYYY -121.5441 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6000 XYZZ -18.9290 YYZZ -38.7212 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5940 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000772 -0.0000836 0.0000836 -0.0000772 -0.0000190 -0.0000295 + 2 0.0020354 -0.0035612 0.0035612 -0.0020354 -0.0000092 0.0000057 + 3 0.0020571 -0.0019157 -0.0019158 0.0020571 0.0000425 -0.0000929 + 7 8 9 10 11 12 + 1 0.0000455 0.0001381 -0.0001533 0.0001533 -0.0001381 -0.0000455 + 2 -0.0000400 0.0001770 -0.0000933 0.0000933 -0.0001770 0.0000400 + 3 -0.0000041 -0.0001253 0.0000384 0.0000384 -0.0001253 -0.0000041 + 13 14 + 1 0.0000190 0.0000295 + 2 0.0000092 -0.0000057 + 3 0.0000425 -0.0000929 + Max gradient component = 3.561E-03 + RMS gradient = 1.088E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463741380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002963 0.024311 0.079173 0.083496 0.084204 0.110893 + 0.145074 0.160316 0.176292 0.213564 0.251245 0.291573 + 0.347590 0.351818 0.352652 0.356482 0.362941 0.416036 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000655 + Step Taken. Stepsize is 0.039908 + + Maximum Tolerance Cnvgd? + Gradient 0.000413 0.000300 NO + Displacement 0.024904 0.001200 NO + Energy change -0.000010 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043670 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34824674 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541557 + C ( 3) 2.580223 1.551619 + C ( 4) 3.411252 2.580223 1.541557 + H ( 5) 1.086061 2.174892 3.518261 4.316958 + H ( 6) 1.085831 2.174611 2.838334 3.896446 1.759914 + H ( 7) 1.086012 2.182166 2.835740 3.187416 1.758977 1.758974 + H ( 8) 2.146869 1.088365 2.165769 3.447801 2.482825 2.483740 + H ( 9) 2.166916 1.088041 2.173928 2.641059 2.486708 3.067032 + H ( 10) 2.641059 2.173928 1.088041 2.166916 3.685631 2.494908 + H ( 11) 3.447801 2.165769 1.088365 2.146869 4.278133 3.621046 + H ( 12) 3.187416 2.835740 2.182166 1.086012 4.065689 3.735470 + H ( 13) 4.316958 3.518261 2.174892 1.086061 5.290742 4.627928 + H ( 14) 3.896446 2.838334 2.174611 1.085831 4.627928 4.566229 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058659 + H ( 9) 2.538186 1.749413 + H ( 10) 2.850061 2.678846 3.037416 + H ( 11) 3.866268 2.318722 2.678846 1.749413 + H ( 12) 2.632656 3.866268 2.850061 2.538186 3.058659 + H ( 13) 4.065689 4.278133 3.685631 2.486708 2.482825 1.758977 + H ( 14) 3.735470 3.621046 2.494908 3.067032 2.483740 1.758974 + H ( 13) + H ( 14) 1.759914 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369832096 1.82e-01 + 2 -155.4391251182 1.09e-02 + 3 -155.4622417295 2.83e-03 + 4 -155.4637253384 3.40e-04 + 5 -155.4637456907 1.79e-05 + 6 -155.4637457584 2.71e-06 + 7 -155.4637457597 3.67e-07 + 8 -155.4637457597 5.15e-08 + 9 -155.4637457597 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4637457597 + Total energy in the final basis set = -155.4637457597 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5929 -0.5853 -0.5495 -0.5130 -0.4886 -0.4766 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6387 0.6840 0.6995 0.6995 0.7354 0.7543 + 0.7847 0.7936 0.7940 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177763 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177763 + 5 H 0.057228 + 6 H 0.056312 + 7 H 0.055821 + 8 H 0.051714 + 9 H 0.052320 + 10 H 0.052320 + 11 H 0.051714 + 12 H 0.055821 + 13 H 0.057228 + 14 H 0.056312 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0343 + Tot 0.0343 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2095 YY -26.7658 + XZ 0.0000 YZ -0.0000 ZZ -26.8052 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6381 XYZ 0.5049 + YYZ -0.6114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.3889 XXXY -56.6162 XXYY -70.0296 + XYYY -57.5581 YYYY -121.7250 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.5647 XYZZ -18.9418 YYZZ -38.7426 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6125 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000970 0.0000151 -0.0000151 -0.0000970 -0.0000268 -0.0000076 + 2 0.0019441 -0.0034833 0.0034832 -0.0019441 -0.0000246 0.0000046 + 3 0.0019984 -0.0018894 -0.0018895 0.0019985 0.0000213 -0.0000457 + 7 8 9 10 11 12 + 1 0.0000076 0.0000830 -0.0000624 0.0000624 -0.0000830 -0.0000076 + 2 -0.0000197 0.0001572 -0.0000668 0.0000668 -0.0001572 0.0000197 + 3 -0.0000075 -0.0001103 0.0000333 0.0000333 -0.0001103 -0.0000075 + 13 14 + 1 0.0000268 0.0000076 + 2 0.0000246 -0.0000046 + 3 0.0000213 -0.0000457 + Max gradient component = 3.483E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463745760 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002570 0.021658 0.077003 0.083342 0.083833 0.110738 + 0.138584 0.160414 0.176296 0.199947 0.252532 0.290306 + 0.347711 0.351931 0.352661 0.356702 0.359357 0.417597 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000227 + Step Taken. Stepsize is 0.019074 + + Maximum Tolerance Cnvgd? + Gradient 0.000260 0.000300 YES + Displacement 0.014197 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021780 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34866040 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541643 + C ( 3) 2.580202 1.551427 + C ( 4) 3.411359 2.580202 1.541643 + H ( 5) 1.086085 2.175225 3.518346 4.315616 + H ( 6) 1.085835 2.174587 2.840330 3.899443 1.759857 + H ( 7) 1.085992 2.182149 2.833569 3.185964 1.759002 1.758968 + H ( 8) 2.147810 1.088393 2.165551 3.447457 2.485629 2.483263 + H ( 9) 2.166430 1.088013 2.173711 2.640701 2.484999 3.066527 + H ( 10) 2.640701 2.173711 1.088013 2.166430 3.686096 2.497626 + H ( 11) 3.447457 2.165551 1.088393 2.147810 4.278560 3.621492 + H ( 12) 3.185964 2.833569 2.182149 1.085992 4.061257 3.738734 + H ( 13) 4.315616 3.518346 2.175225 1.086085 5.288557 4.629491 + H ( 14) 3.899443 2.840330 2.174587 1.085835 4.629491 4.570649 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059291 + H ( 9) 2.539086 1.749183 + H ( 10) 2.845795 2.679515 3.036920 + H ( 11) 3.864254 2.317735 2.679515 1.749183 + H ( 12) 2.629983 3.864254 2.845795 2.539086 3.059291 + H ( 13) 4.061257 4.278560 3.686096 2.484999 2.485629 1.759002 + H ( 14) 3.738734 3.621492 2.497626 3.066527 2.483263 1.758968 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369795509 1.82e-01 + 2 -155.4391245859 1.09e-02 + 3 -155.4622429626 2.83e-03 + 4 -155.4637266092 3.40e-04 + 5 -155.4637469787 1.79e-05 + 6 -155.4637470464 2.71e-06 + 7 -155.4637470477 3.68e-07 + 8 -155.4637470477 5.16e-08 + 9 -155.4637470477 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637470477 + Total energy in the final basis set = -155.4637470477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4887 -0.4766 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8190 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177756 + 2 C -0.095643 + 3 C -0.095643 + 4 C -0.177756 + 5 H 0.057231 + 6 H 0.056298 + 7 H 0.055844 + 8 H 0.051726 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051726 + 12 H 0.055844 + 13 H 0.057231 + 14 H 0.056298 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.9596 XY -0.2096 YY -26.7685 + XZ 0.0000 YZ -0.0000 ZZ -26.8022 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6506 XYZ 0.5039 + YYZ -0.6099 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2783 XXXY -56.6771 XXYY -70.0263 + XYYY -57.5782 YYYY -121.8376 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5458 XYZZ -18.9547 YYZZ -38.7581 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6131 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001170 -0.0001615 0.0001615 -0.0001170 0.0000003 0.0000056 + 2 0.0018396 -0.0032816 0.0032816 -0.0018395 -0.0000035 -0.0000070 + 3 0.0018191 -0.0017961 -0.0017961 0.0018191 -0.0000066 -0.0000113 + 7 8 9 10 11 12 + 1 0.0000059 0.0000130 -0.0000235 0.0000235 -0.0000130 -0.0000059 + 2 0.0000052 0.0000516 -0.0000037 0.0000037 -0.0000516 -0.0000052 + 3 0.0000011 -0.0000188 0.0000127 0.0000127 -0.0000188 0.0000011 + 13 14 + 1 -0.0000003 -0.0000056 + 2 0.0000035 0.0000070 + 3 -0.0000066 -0.0000113 + Max gradient component = 3.282E-03 + RMS gradient = 9.936E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747048 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002841 0.018688 0.073991 0.083263 0.083795 0.110708 + 0.133910 0.160599 0.176270 0.194646 0.252766 0.294832 + 0.347627 0.351942 0.352867 0.356628 0.359446 0.412774 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000015 + Step Taken. Stepsize is 0.002339 + + Maximum Tolerance Cnvgd? + Gradient 0.000054 0.000300 YES + Displacement 0.001608 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35172758 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689263 1.82e-01 + 2 -155.4391247221 1.09e-02 + 3 -155.4622431057 2.83e-03 + 4 -155.4637266802 3.40e-04 + 5 -155.4637470555 1.79e-05 + 6 -155.4637471233 2.71e-06 + 7 -155.4637471245 3.68e-07 + 8 -155.4637471245 5.16e-08 + 9 -155.4637471245 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637471245 + Total energy in the final basis set = -155.4637471245 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747125 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002798 0.017463 0.070526 0.083285 0.083814 0.110220 + 0.135514 0.165457 0.176552 0.196162 0.253566 0.315482 + 0.347421 0.352001 0.354167 0.356447 0.359653 0.410647 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.000925 + + Maximum Tolerance Cnvgd? + Gradient 0.000027 0.000300 YES + Displacement 0.000712 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Final energy is -155.463747124540 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088030 +H 1 1.088387 2 106.960586 +C 1 1.541577 2 109.720618 3 117.247567 0 +H 4 1.085853 1 110.510989 2 -176.205110 0 +H 4 1.085996 1 111.098916 2 63.707331 0 +H 4 1.086083 1 110.548090 2 -56.387808 0 +C 1 1.551385 2 109.635567 3 -118.020285 0 +H 8 1.088030 1 109.635567 2 -155.544530 0 +H 8 1.088387 1 108.977362 2 87.697710 0 +C 8 1.541577 1 113.063252 2 -32.772270 0 +H 11 1.085853 8 110.510989 1 61.069920 0 +H 11 1.085996 8 111.098916 1 -59.017640 0 +H 11 1.086083 8 110.548090 1 -179.112778 0 +$end + +PES scan, value: 90.0000 energy: -155.4637471245 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689255 1.82e-01 + 2 -155.4391247213 1.09e-02 + 3 -155.4622431049 2.83e-03 + 4 -155.4637266794 3.40e-04 + 5 -155.4637470548 1.79e-05 + 6 -155.4637471225 2.71e-06 + 7 -155.4637471237 3.68e-07 + 8 -155.4637471238 5.16e-08 + 9 -155.4637471238 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637471238 + Total energy in the final basis set = -155.4637471238 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747124 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.078323 0.083089 + 0.083089 0.083536 0.083536 0.104000 0.121302 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.219639 0.275337 + 0.283796 0.283796 0.349998 0.349998 0.350413 0.350413 + 0.352693 0.352693 0.352795 0.352795 0.352964 0.352964 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03632241 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03015564 + Step Taken. Stepsize is 0.253317 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253317 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.880922 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.96836195 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541618 + C ( 3) 2.577916 1.551359 + C ( 4) 3.551870 2.577916 1.541618 + H ( 5) 1.086084 2.175216 3.516563 4.437589 + H ( 6) 1.085847 2.174577 2.817074 4.034156 1.759855 + H ( 7) 1.085993 2.182062 2.850977 3.418636 1.759037 1.758995 + H ( 8) 2.069645 1.088392 2.165477 3.415892 2.403287 2.384914 + H ( 9) 2.238023 1.088025 2.168832 2.596655 2.564187 3.115477 + H ( 10) 2.596655 2.168832 1.088025 2.238023 3.646470 2.446419 + H ( 11) 3.415892 2.165477 1.088392 2.069645 4.247912 3.540760 + H ( 12) 3.418636 2.850977 2.182062 1.085993 4.271321 4.005058 + H ( 13) 4.437589 3.516563 2.175216 1.086084 5.396016 4.747737 + H ( 14) 4.034156 2.817074 2.174577 1.085847 4.747737 4.671021 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000771 + H ( 9) 2.631641 1.751415 + H ( 10) 2.791658 2.673702 3.030102 + H ( 11) 3.867546 2.318229 2.673702 1.751415 + H ( 12) 2.964626 3.867546 2.791658 2.631641 3.000771 + H ( 13) 4.271321 4.247912 3.646470 2.564187 2.403287 1.759037 + H ( 14) 4.005058 3.540760 2.446419 3.115477 2.384914 1.758995 + H ( 13) + H ( 14) 1.759855 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409295091 1.82e-01 + 2 -155.4324072621 1.09e-02 + 3 -155.4555334921 2.83e-03 + 4 -155.4570205334 3.36e-04 + 5 -155.4570405052 1.82e-05 + 6 -155.4570405745 2.93e-06 + 7 -155.4570405761 4.23e-07 + 8 -155.4570405761 6.76e-08 + 9 -155.4570405761 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4570405761 + Total energy in the final basis set = -155.4570405761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0319 -11.0319 -1.0265 -0.9419 -0.8322 -0.7531 + -0.5926 -0.5869 -0.5483 -0.5169 -0.4834 -0.4764 -0.4453 -0.4161 + -0.4082 + -- Virtual -- + 0.5968 0.6092 0.6526 0.6806 0.6809 0.7096 0.7381 0.7554 + 0.7793 0.7916 0.7951 0.8278 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.097242 + 3 C -0.097242 + 4 C -0.176591 + 5 H 0.057164 + 6 H 0.057760 + 7 H 0.053994 + 8 H 0.050304 + 9 H 0.054612 + 10 H 0.054612 + 11 H 0.050304 + 12 H 0.053994 + 13 H 0.057164 + 14 H 0.057760 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0759 + Tot 0.0759 + Quadrupole Moments (Debye-Ang) + XX -26.9666 XY -0.1209 YY -26.5509 + XZ 0.0000 YZ -0.0000 ZZ -26.9667 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.0332 XYZ 0.5911 + YYZ -0.0083 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3080 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7440 XXXY -61.8125 XXYY -73.9280 + XYYY -62.9419 YYYY -133.1534 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.6184 XYZZ -20.6002 YYZZ -38.3955 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -81.5181 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001613 -0.0012482 0.0012482 0.0001613 -0.0000908 0.0010929 + 2 0.0116445 -0.0178065 0.0178062 -0.0116442 -0.0000924 0.0014401 + 3 0.0160197 -0.0180745 -0.0180749 0.0160199 0.0000277 -0.0014563 + 7 8 9 10 11 12 + 1 -0.0010317 0.0053856 -0.0062470 0.0062470 -0.0053856 0.0010317 + 2 -0.0016978 0.0090292 -0.0046089 0.0046091 -0.0090293 0.0016978 + 3 0.0013307 -0.0054173 0.0075701 0.0075700 -0.0054171 0.0013307 + 13 14 + 1 0.0000908 -0.0010929 + 2 0.0000924 -0.0014402 + 3 0.0000277 -0.0014562 + Max gradient component = 1.807E-02 + RMS gradient = 7.887E-03 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457040576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.514 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929260 0.045001 0.060872 0.078509 0.083161 0.083867 + 0.104002 0.104006 0.148176 0.160000 0.182248 0.219639 + 0.219645 0.275927 0.284336 0.349998 0.350128 0.350413 + 0.351075 0.352693 0.352693 0.352795 0.352889 0.352964 + 0.353279 1.086395 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064665 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409647 + Step Taken. Stepsize is 0.168756 + + Maximum Tolerance Cnvgd? + Gradient 0.029135 0.000300 NO + Displacement 0.129217 0.001200 NO + Energy change 0.006707 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184387 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.78910027 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543261 + C ( 3) 2.582994 1.553887 + C ( 4) 3.563963 2.582994 1.543261 + H ( 5) 1.086159 2.177140 3.521405 4.451629 + H ( 6) 1.085237 2.163287 2.806287 4.033402 1.760885 + H ( 7) 1.086822 2.196037 2.871317 3.451977 1.758022 1.759172 + H ( 8) 2.098295 1.089607 2.151944 3.399379 2.434430 2.401146 + H ( 9) 2.214184 1.086605 2.189399 2.621891 2.535892 3.089282 + H ( 10) 2.621891 2.189399 1.086605 2.214184 3.673024 2.466226 + H ( 11) 3.399379 2.151944 1.089607 2.098295 4.227899 3.498523 + H ( 12) 3.451977 2.871317 2.196037 1.086822 4.307372 4.031163 + H ( 13) 4.451629 3.521405 2.177140 1.086159 5.410837 4.749079 + H ( 14) 4.033402 2.806287 2.163287 1.085237 4.749079 4.655527 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.031509 + H ( 9) 2.620594 1.747856 + H ( 10) 2.812705 2.702180 3.049587 + H ( 11) 3.875338 2.263156 2.702180 1.747856 + H ( 12) 3.019231 3.875338 2.812705 2.620594 3.031509 + H ( 13) 4.307372 4.227899 3.673024 2.535892 2.434430 1.758022 + H ( 14) 4.031163 3.498523 2.466226 3.089282 2.401146 1.759172 + H ( 13) + H ( 14) 1.760885 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311929152 1.82e-01 + 2 -155.4348029511 1.09e-02 + 3 -155.4579327256 2.83e-03 + 4 -155.4594228372 3.40e-04 + 5 -155.4594432066 1.82e-05 + 6 -155.4594432754 3.01e-06 + 7 -155.4594432770 3.87e-07 + 8 -155.4594432771 5.79e-08 + 9 -155.4594432771 7.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4594432771 + Total energy in the final basis set = -155.4594432771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0316 -11.0315 -1.0254 -0.9412 -0.8323 -0.7537 + -0.5911 -0.5844 -0.5502 -0.5161 -0.4811 -0.4799 -0.4423 -0.4145 + -0.4131 + -- Virtual -- + 0.6043 0.6107 0.6397 0.6816 0.6874 0.7054 0.7399 0.7512 + 0.7756 0.7927 0.7950 0.8328 0.8347 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176769 + 2 C -0.096613 + 3 C -0.096613 + 4 C -0.176769 + 5 H 0.056894 + 6 H 0.057066 + 7 H 0.054631 + 8 H 0.050313 + 9 H 0.054479 + 10 H 0.054479 + 11 H 0.050313 + 12 H 0.054631 + 13 H 0.056894 + 14 H 0.057066 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0744 + Tot 0.0744 + Quadrupole Moments (Debye-Ang) + XX -26.9833 XY -0.2112 YY -26.6687 + XZ 0.0000 YZ -0.0000 ZZ -26.8420 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1382 XYZ 0.5221 + YYZ -0.0524 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1544 + Hexadecapole Moments (Debye-Ang^3) + XXXX -289.9635 XXXY -62.2284 XXYY -74.4039 + XYYY -63.3692 YYYY -133.6723 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.9177 XYZZ -20.5912 YYZZ -38.2835 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.9310 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000712 -0.0014117 0.0014117 -0.0000712 -0.0000483 -0.0002991 + 2 0.0077665 -0.0187219 0.0187216 -0.0077663 -0.0001895 -0.0003198 + 3 0.0091560 -0.0131010 -0.0131014 0.0091561 -0.0002688 0.0000600 + 7 8 9 10 11 12 + 1 0.0004379 0.0014960 -0.0014196 0.0014196 -0.0014960 -0.0004379 + 2 0.0002226 0.0060912 -0.0016351 0.0016352 -0.0060912 -0.0002226 + 3 -0.0003675 -0.0013287 0.0058502 0.0058502 -0.0013286 -0.0003675 + 13 14 + 1 0.0000483 0.0002991 + 2 0.0001895 0.0003198 + 3 -0.0002688 0.0000600 + Max gradient component = 1.872E-02 + RMS gradient = 5.972E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459443277 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912325 0.032894 0.045001 0.078286 0.083164 0.084130 + 0.104004 0.104006 0.133398 0.159992 0.160000 0.204706 + 0.232758 0.276081 0.288668 0.350195 0.351892 0.352692 + 0.352693 0.352902 0.359276 1.115246 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00287854 + Step Taken. Stepsize is 0.278647 + + Maximum Tolerance Cnvgd? + Gradient 0.007796 0.000300 NO + Displacement 0.186183 0.001200 NO + Energy change -0.002403 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.66151599 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542146 + C ( 3) 2.593464 1.555295 + C ( 4) 3.582475 2.593464 1.542146 + H ( 5) 1.086262 2.176694 3.529765 4.463819 + H ( 6) 1.085735 2.166749 2.833170 4.065531 1.759208 + H ( 7) 1.086277 2.188953 2.867869 3.461624 1.760722 1.759409 + H ( 8) 2.130236 1.088822 2.150730 3.388250 2.467943 2.447943 + H ( 9) 2.178364 1.086870 2.193126 2.629866 2.495292 3.068089 + H ( 10) 2.629866 2.193126 1.086870 2.178364 3.686362 2.509373 + H ( 11) 3.388250 2.150730 1.088822 2.130236 4.219907 3.485206 + H ( 12) 3.461624 2.867869 2.188953 1.086277 4.307050 4.057481 + H ( 13) 4.463819 3.529765 2.176694 1.086262 5.419075 4.775793 + H ( 14) 4.065531 2.833170 2.166749 1.085735 4.775793 4.695418 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050960 + H ( 9) 2.569858 1.745046 + H ( 10) 2.781849 2.747274 3.035569 + H ( 11) 3.858926 2.237665 2.747274 1.745046 + H ( 12) 3.024452 3.858926 2.781849 2.569858 3.050960 + H ( 13) 4.307050 4.219907 3.686362 2.495292 2.467943 1.760722 + H ( 14) 4.057481 3.485206 2.509373 3.068089 2.447943 1.759409 + H ( 13) + H ( 14) 1.759208 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3313595649 1.82e-01 + 2 -155.4366857278 1.09e-02 + 3 -155.4598152497 2.83e-03 + 4 -155.4613043015 3.40e-04 + 5 -155.4613247173 1.83e-05 + 6 -155.4613247864 3.10e-06 + 7 -155.4613247881 3.79e-07 + 8 -155.4613247881 5.53e-08 + 9 -155.4613247881 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613247881 + Total energy in the final basis set = -155.4613247881 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0316 -11.0316 -1.0249 -0.9416 -0.8326 -0.7539 + -0.5929 -0.5802 -0.5513 -0.5176 -0.4839 -0.4778 -0.4365 -0.4185 + -0.4149 + -- Virtual -- + 0.6055 0.6108 0.6349 0.6831 0.6926 0.7048 0.7406 0.7506 + 0.7768 0.7939 0.7941 0.8271 0.8395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177063 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.177063 + 5 H 0.057171 + 6 H 0.056419 + 7 H 0.055530 + 8 H 0.051045 + 9 H 0.053464 + 10 H 0.053464 + 11 H 0.051045 + 12 H 0.055530 + 13 H 0.057171 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0536 + Tot 0.0536 + Quadrupole Moments (Debye-Ang) + XX -26.9555 XY -0.2438 YY -26.7923 + XZ 0.0000 YZ 0.0000 ZZ -26.7459 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3114 XYZ 0.5052 + YYZ -0.2410 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2400 + Hexadecapole Moments (Debye-Ang^3) + XXXX -291.5453 XXXY -63.2032 XXYY -74.9177 + XYYY -64.0521 YYYY -134.9061 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -65.1510 XYZZ -20.9815 YYZZ -38.3889 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013313 -0.0014603 0.0014603 -0.0013313 0.0001832 -0.0002662 + 2 0.0022529 -0.0093977 0.0093975 -0.0022528 0.0003265 -0.0004009 + 3 0.0032762 -0.0069489 -0.0069491 0.0032762 0.0000943 0.0006120 + 7 8 9 10 11 12 + 1 0.0001851 -0.0011917 0.0013846 -0.0013846 0.0011917 -0.0001851 + 2 0.0004100 0.0021887 0.0002473 -0.0002473 -0.0021887 -0.0004100 + 3 -0.0000715 0.0003875 0.0026505 0.0026505 0.0003876 -0.0000715 + 13 14 + 1 -0.0001832 0.0002662 + 2 -0.0003265 0.0004009 + 3 0.0000943 0.0006120 + Max gradient component = 9.398E-03 + RMS gradient = 2.867E-03 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461324788 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872918 0.019793 0.045002 0.078708 0.083217 0.084172 + 0.104001 0.104006 0.144547 0.159998 0.160578 0.226374 + 0.233577 0.276890 0.288922 0.350286 0.352120 0.352746 + 0.352906 0.352964 0.359309 1.185769 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001566 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00098425 + Step Taken. Stepsize is 0.201482 + + Maximum Tolerance Cnvgd? + Gradient 0.006372 0.000300 NO + Displacement 0.108190 0.001200 NO + Energy change -0.001882 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210781 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.81268931 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541705 + C ( 3) 2.585130 1.554698 + C ( 4) 3.567367 2.585130 1.541705 + H ( 5) 1.085999 2.173661 3.521873 4.439194 + H ( 6) 1.085882 2.173252 2.841235 4.070903 1.759508 + H ( 7) 1.086420 2.184843 2.843638 3.431303 1.760660 1.758864 + H ( 8) 2.148198 1.088457 2.163391 3.380027 2.483588 2.481420 + H ( 9) 2.164120 1.087743 2.185112 2.598666 2.478081 3.063591 + H ( 10) 2.598666 2.185112 1.087743 2.164120 3.660582 2.508203 + H ( 11) 3.380027 2.163391 1.088457 2.148198 4.222758 3.476751 + H ( 12) 3.431303 2.843638 2.184843 1.086420 4.257144 4.053799 + H ( 13) 4.439194 3.521873 2.173661 1.085999 5.389135 4.772398 + H ( 14) 4.070903 2.841235 2.173252 1.085882 4.772398 4.713606 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061571 + H ( 9) 2.543117 1.745278 + H ( 10) 2.715146 2.782287 3.007228 + H ( 11) 3.834674 2.263242 2.782287 1.745278 + H ( 12) 2.982485 3.834674 2.715146 2.543117 3.061571 + H ( 13) 4.257144 4.222758 3.660582 2.478081 2.483588 1.760660 + H ( 14) 4.053799 3.476751 2.508203 3.063591 2.481420 1.758864 + H ( 13) + H ( 14) 1.759508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324309107 1.82e-01 + 2 -155.4373097093 1.09e-02 + 3 -155.4604195191 2.83e-03 + 4 -155.4619063297 3.39e-04 + 5 -155.4619266024 1.81e-05 + 6 -155.4619266705 3.04e-06 + 7 -155.4619266721 3.77e-07 + 8 -155.4619266721 5.52e-08 + 9 -155.4619266721 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4619266721 + Total energy in the final basis set = -155.4619266721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0316 -11.0316 -1.0254 -0.9413 -0.8319 -0.7547 + -0.5949 -0.5779 -0.5512 -0.5175 -0.4844 -0.4778 -0.4341 -0.4218 + -0.4144 + -- Virtual -- + 0.6041 0.6131 0.6344 0.6819 0.6938 0.7062 0.7403 0.7519 + 0.7780 0.7924 0.7931 0.8236 0.8429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176967 + 2 C -0.096466 + 3 C -0.096466 + 4 C -0.176967 + 5 H 0.057025 + 6 H 0.056261 + 7 H 0.055797 + 8 H 0.051595 + 9 H 0.052755 + 10 H 0.052755 + 11 H 0.051595 + 12 H 0.055797 + 13 H 0.057025 + 14 H 0.056261 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9737 XY -0.2504 YY -26.8362 + XZ 0.0000 YZ 0.0000 ZZ -26.7047 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4696 XYZ 0.4941 + YYZ -0.4314 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.5107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -288.5416 XXXY -62.9646 XXYY -74.5593 + XYYY -63.4450 YYYY -135.5675 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.5108 XYZZ -20.9561 YYZZ -38.5004 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000150 -0.0008272 0.0008272 -0.0000150 -0.0001963 -0.0000722 + 2 0.0010245 -0.0039923 0.0039923 -0.0010244 -0.0001246 -0.0001168 + 3 0.0012244 -0.0027609 -0.0027610 0.0012244 0.0003270 0.0001574 + 7 8 9 10 11 12 + 1 0.0001541 -0.0010438 0.0011198 -0.0011198 0.0010438 -0.0001541 + 2 0.0005544 -0.0000208 0.0001020 -0.0001020 0.0000208 -0.0005544 + 3 -0.0003391 0.0006582 0.0007332 0.0007332 0.0006582 -0.0003391 + 13 14 + 1 0.0001963 0.0000722 + 2 0.0001246 0.0001168 + 3 0.0003269 0.0001574 + Max gradient component = 3.992E-03 + RMS gradient = 1.210E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461926672 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840083 0.016631 0.045002 0.078550 0.083344 0.083984 + 0.104006 0.104226 0.142107 0.160007 0.163909 0.208143 + 0.238355 0.278373 0.288069 0.350488 0.352100 0.352842 + 0.353419 0.357902 1.235120 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000953 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017024 + Step Taken. Stepsize is 0.073021 + + Maximum Tolerance Cnvgd? + Gradient 0.005048 0.000300 NO + Displacement 0.034392 0.001200 NO + Energy change -0.000602 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.82907964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541710 + C ( 3) 2.584695 1.556569 + C ( 4) 3.565087 2.584695 1.541710 + H ( 5) 1.086311 2.177181 3.524514 4.435387 + H ( 6) 1.085858 2.174646 2.845595 4.074938 1.759896 + H ( 7) 1.086103 2.179683 2.831691 3.417976 1.759836 1.759518 + H ( 8) 2.149919 1.088104 2.173921 3.383185 2.488815 2.487816 + H ( 9) 2.160085 1.087646 2.180146 2.585435 2.478748 3.061840 + H ( 10) 2.585435 2.180146 1.087646 2.160085 3.650565 2.505722 + H ( 11) 3.383185 2.173921 1.088104 2.149919 4.234818 3.479301 + H ( 12) 3.417976 2.831691 2.179683 1.086103 4.237157 4.049534 + H ( 13) 4.435387 3.524514 2.177181 1.086311 5.384712 4.776314 + H ( 14) 4.074938 2.845595 2.174646 1.085858 4.776314 4.720930 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059038 + H ( 9) 2.530023 1.746420 + H ( 10) 2.684211 2.795473 2.991635 + H ( 11) 3.824665 2.287749 2.795473 1.746420 + H ( 12) 2.960702 3.824665 2.684211 2.530023 3.059038 + H ( 13) 4.237157 4.234818 3.650565 2.478748 2.488815 1.759836 + H ( 14) 4.049534 3.479301 2.505722 3.061840 2.487816 1.759518 + H ( 13) + H ( 14) 1.759896 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3308849340 1.82e-01 + 2 -155.4373821516 1.09e-02 + 3 -155.4604967966 2.83e-03 + 4 -155.4619840897 3.37e-04 + 5 -155.4620042088 1.81e-05 + 6 -155.4620042766 3.06e-06 + 7 -155.4620042782 3.71e-07 + 8 -155.4620042782 5.24e-08 + 9 -155.4620042782 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620042782 + Total energy in the final basis set = -155.4620042782 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0253 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5776 -0.5508 -0.5178 -0.4838 -0.4777 -0.4329 -0.4228 + -0.4152 + -- Virtual -- + 0.6017 0.6136 0.6358 0.6825 0.6938 0.7067 0.7396 0.7526 + 0.7785 0.7914 0.7919 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176942 + 2 C -0.096552 + 3 C -0.096552 + 4 C -0.176942 + 5 H 0.057040 + 6 H 0.056263 + 7 H 0.055761 + 8 H 0.051871 + 9 H 0.052558 + 10 H 0.052558 + 11 H 0.051871 + 12 H 0.055761 + 13 H 0.057040 + 14 H 0.056263 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9578 XY -0.2363 YY -26.8531 + XZ 0.0000 YZ 0.0000 ZZ -26.7090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5433 XYZ 0.5037 + YYZ -0.4960 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6573 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7951 XXXY -62.8612 XXYY -74.5030 + XYYY -63.3351 YYYY -135.8427 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.3188 XYZZ -20.9959 YYZZ -38.5459 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3348 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003285 0.0000337 -0.0000337 -0.0003285 0.0001723 -0.0000121 + 2 0.0009224 -0.0020051 0.0020051 -0.0009223 0.0001557 -0.0001386 + 3 0.0013328 -0.0014696 -0.0014697 0.0013328 -0.0001279 0.0001825 + 7 8 9 10 11 12 + 1 0.0000263 -0.0000304 0.0002647 -0.0002647 0.0000304 -0.0000263 + 2 -0.0000367 -0.0001198 0.0003062 -0.0003062 0.0001198 0.0000367 + 3 0.0000546 0.0000528 -0.0000252 -0.0000252 0.0000528 0.0000546 + 13 14 + 1 -0.0001723 0.0000121 + 2 -0.0001557 0.0001386 + 3 -0.0001279 0.0001825 + Max gradient component = 2.005E-03 + RMS gradient = 6.629E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004278 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017852 0.044985 0.077614 0.083393 0.083682 0.105636 + 0.137278 0.160042 0.172605 0.191527 0.243360 0.287393 + 0.291863 0.350680 0.352018 0.352842 0.355991 0.357590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001050 + Step Taken. Stepsize is 0.008110 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.004950 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015913 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87981963 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541669 + C ( 3) 2.582095 1.555122 + C ( 4) 3.561370 2.582095 1.541669 + H ( 5) 1.086126 2.175628 3.521128 4.430517 + H ( 6) 1.085926 2.175849 2.844298 4.072720 1.760091 + H ( 7) 1.086183 2.179873 2.829434 3.414014 1.759936 1.759188 + H ( 8) 2.149725 1.088078 2.173025 3.381555 2.487153 2.488911 + H ( 9) 2.161759 1.087885 2.178147 2.580835 2.479221 3.064038 + H ( 10) 2.580835 2.178147 1.087885 2.161759 3.645636 2.501578 + H ( 11) 3.381555 2.173025 1.088078 2.149725 4.232392 3.479150 + H ( 12) 3.414014 2.829434 2.179873 1.086183 4.231914 4.046855 + H ( 13) 4.430517 3.521128 2.175628 1.086126 5.379077 4.772585 + H ( 14) 4.072720 2.844298 2.175849 1.085926 4.772585 4.720281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059070 + H ( 9) 2.531516 1.746913 + H ( 10) 2.680383 2.793395 2.989856 + H ( 11) 3.823079 2.287588 2.793395 1.746913 + H ( 12) 2.956208 3.823079 2.680383 2.531516 3.059070 + H ( 13) 4.231914 4.232392 3.645636 2.479221 2.487153 1.759936 + H ( 14) 4.046855 3.479150 2.501578 3.064038 2.488911 1.759188 + H ( 13) + H ( 14) 1.760091 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327590229 1.82e-01 + 2 -155.4373988667 1.09e-02 + 3 -155.4605020574 2.83e-03 + 4 -155.4619880501 3.37e-04 + 5 -155.4620081328 1.81e-05 + 6 -155.4620082002 3.03e-06 + 7 -155.4620082017 3.69e-07 + 8 -155.4620082018 5.21e-08 + 9 -155.4620082018 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4620082018 + Total energy in the final basis set = -155.4620082018 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0256 -0.9412 -0.8315 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5177 -0.4837 -0.4780 -0.4332 -0.4226 + -0.4150 + -- Virtual -- + 0.6025 0.6133 0.6363 0.6820 0.6934 0.7070 0.7396 0.7529 + 0.7788 0.7915 0.7919 0.8229 0.8437 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176928 + 2 C -0.096527 + 3 C -0.096527 + 4 C -0.176928 + 5 H 0.057014 + 6 H 0.056296 + 7 H 0.055727 + 8 H 0.051859 + 9 H 0.052559 + 10 H 0.052559 + 11 H 0.051859 + 12 H 0.055727 + 13 H 0.057014 + 14 H 0.056296 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9702 XY -0.2362 YY -26.8440 + XZ 0.0000 YZ 0.0000 ZZ -26.7110 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5387 XYZ 0.5048 + YYZ -0.5020 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6643 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.2094 XXXY -62.7692 XXYY -74.3954 + XYYY -63.1942 YYYY -135.7825 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2169 XYZZ -20.9568 YYZZ -38.5533 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3781 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000448 -0.0004553 0.0004553 -0.0000448 -0.0000492 0.0000272 + 2 0.0012718 -0.0020924 0.0020924 -0.0012718 -0.0000488 0.0000413 + 3 0.0015550 -0.0015869 -0.0015869 0.0015550 0.0000269 -0.0000123 + 7 8 9 10 11 12 + 1 -0.0000188 -0.0000814 -0.0000225 0.0000225 0.0000814 0.0000188 + 2 0.0000361 -0.0000598 -0.0000689 0.0000689 0.0000598 -0.0000361 + 3 -0.0000091 0.0000423 -0.0000159 -0.0000159 0.0000423 -0.0000091 + 13 14 + 1 0.0000492 -0.0000272 + 2 0.0000488 -0.0000413 + 3 0.0000269 -0.0000123 + Max gradient component = 2.092E-03 + RMS gradient = 7.293E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008202 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017200 0.044261 0.077108 0.083312 0.083624 0.108759 + 0.133861 0.160055 0.174559 0.190103 0.244459 0.286723 + 0.338398 0.350694 0.352112 0.352830 0.357149 0.405550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.004106 + + Maximum Tolerance Cnvgd? + Gradient 0.000426 0.000300 NO + Displacement 0.002616 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006088 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86478144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666973 1.82e-01 + 2 -155.4373967006 1.09e-02 + 3 -155.4605023109 2.83e-03 + 4 -155.4619886609 3.37e-04 + 5 -155.4620087441 1.81e-05 + 6 -155.4620088115 3.04e-06 + 7 -155.4620088131 3.69e-07 + 8 -155.4620088132 5.22e-08 + 9 -155.4620088131 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620088131 + Total energy in the final basis set = -155.4620088131 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008813 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017075 0.041145 0.077158 0.083306 0.083622 0.110969 + 0.133903 0.159990 0.170897 0.189209 0.242376 0.286954 + 0.346813 0.351215 0.352170 0.352824 0.357171 0.421526 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000009 + Step Taken. Stepsize is 0.001314 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.000838 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Final energy is -155.462008813148 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087829 +H 1 1.088079 2 106.801387 +C 1 1.541637 2 109.384900 3 117.096312 0 +H 4 1.085896 1 110.587860 2 -176.176286 0 +H 4 1.086154 1 110.591986 2 -56.266384 0 +H 4 1.086183 1 110.912744 2 63.807773 0 +C 1 1.555681 2 109.752102 3 -118.399576 0 +H 8 1.087829 1 109.752102 2 -139.761782 0 +H 8 1.088079 1 109.319720 2 103.408633 0 +C 8 1.541637 1 113.000734 2 -17.380900 0 +H 11 1.085896 8 110.587860 1 61.237815 0 +H 11 1.086154 8 110.591986 1 -178.852284 0 +H 11 1.086183 8 110.912744 1 -58.778127 0 +$end + +PES scan, value: 105.0000 energy: -155.4620088131 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666918 1.82e-01 + 2 -155.4373966951 1.09e-02 + 3 -155.4605023053 2.83e-03 + 4 -155.4619886554 3.37e-04 + 5 -155.4620087385 1.81e-05 + 6 -155.4620088060 3.04e-06 + 7 -155.4620088076 3.69e-07 + 8 -155.4620088076 5.22e-08 + 9 -155.4620088076 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4620088076 + Total energy in the final basis set = -155.4620088076 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008808 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053585 0.078289 0.083219 + 0.083219 0.083467 0.083467 0.103979 0.121299 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219557 + 0.219557 0.271738 0.283744 0.283744 0.350356 0.350356 + 0.350648 0.350648 0.352575 0.352575 0.352609 0.352609 + 0.352913 0.352913 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03601582 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03043925 + Step Taken. Stepsize is 0.253329 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253328 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.56144950 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541657 + C ( 3) 2.580629 1.555618 + C ( 4) 3.688485 2.580629 1.541657 + H ( 5) 1.086169 2.175944 3.520424 4.543563 + H ( 6) 1.085896 2.175548 2.821100 4.174036 1.760090 + H ( 7) 1.086173 2.179862 2.848097 3.641772 1.759877 1.759219 + H ( 8) 2.070972 1.088082 2.173500 3.339670 2.404336 2.389569 + H ( 9) 2.233955 1.087815 2.174119 2.555305 2.559478 3.113382 + H ( 10) 2.555305 2.174119 1.087815 2.233955 3.622625 2.478217 + H ( 11) 3.339670 2.173500 1.088082 2.070972 4.191925 3.387624 + H ( 12) 3.641772 2.848097 2.179862 1.086173 4.444029 4.278185 + H ( 13) 4.543563 3.520424 2.175944 1.086169 5.480389 4.862038 + H ( 14) 4.174036 2.821100 2.175548 1.085896 4.862038 4.766518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000354 + H ( 9) 2.624704 1.749120 + H ( 10) 2.643646 2.787971 2.984247 + H ( 11) 3.811468 2.288781 2.787971 1.749120 + H ( 12) 3.303741 3.811468 2.643646 2.624704 3.000354 + H ( 13) 4.444029 4.191925 3.622625 2.559478 2.404336 1.759877 + H ( 14) 4.278185 3.387624 2.478217 3.113382 2.389569 1.759219 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359202494 1.82e-01 + 2 -155.4311971137 1.09e-02 + 3 -155.4543096306 2.83e-03 + 4 -155.4557980441 3.33e-04 + 5 -155.4558176762 1.83e-05 + 6 -155.4558177453 3.22e-06 + 7 -155.4558177472 4.26e-07 + 8 -155.4558177473 6.85e-08 + 9 -155.4558177473 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4558177473 + Total energy in the final basis set = -155.4558177473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0361 -11.0320 -11.0320 -1.0255 -0.9426 -0.8297 -0.7555 + -0.5962 -0.5788 -0.5498 -0.5210 -0.4843 -0.4727 -0.4429 -0.4156 + -0.4098 + -- Virtual -- + 0.5938 0.6071 0.6522 0.6756 0.6803 0.7135 0.7410 0.7528 + 0.7751 0.7905 0.7946 0.8371 0.8399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176168 + 2 C -0.097977 + 3 C -0.097977 + 4 C -0.176168 + 5 H 0.057058 + 6 H 0.057798 + 7 H 0.053979 + 8 H 0.050537 + 9 H 0.054772 + 10 H 0.054772 + 11 H 0.050537 + 12 H 0.053979 + 13 H 0.057058 + 14 H 0.057798 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0764 + Tot 0.0764 + Quadrupole Moments (Debye-Ang) + XX -26.9670 XY -0.1574 YY -26.6496 + XZ 0.0000 YZ -0.0000 ZZ -26.8597 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.1535 XYZ 0.6154 + YYZ 0.0494 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1674 XXXY -67.6198 XXYY -78.1104 + XYYY -68.4137 YYYY -146.6305 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.3057 XYZZ -22.3709 YYZZ -37.9172 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -70.1375 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000318 -0.0011701 0.0011701 -0.0000318 -0.0000474 0.0011868 + 2 0.0091162 -0.0144028 0.0144024 -0.0091158 -0.0001022 0.0015562 + 3 0.0167554 -0.0195029 -0.0195032 0.0167556 -0.0000375 -0.0012536 + 7 8 9 10 11 12 + 1 -0.0012919 0.0057443 -0.0064188 0.0064188 -0.0057443 0.0012919 + 2 -0.0018632 0.0097339 -0.0054403 0.0054405 -0.0097340 0.0018632 + 3 0.0009531 -0.0041215 0.0072071 0.0072070 -0.0041213 0.0009531 + 13 14 + 1 0.0000474 -0.0011868 + 2 0.0001022 -0.0015562 + 3 -0.0000375 -0.0012536 + Max gradient component = 1.950E-02 + RMS gradient = 7.659E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455817747 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.515 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932113 0.045000 0.061505 0.078442 0.083219 0.083266 + 0.083467 0.083856 0.103980 0.103982 0.148440 0.160000 + 0.185446 0.219557 0.219585 0.272236 0.283744 0.284239 + 0.350356 0.350467 0.351294 0.352575 0.352609 0.352609 + 0.352696 0.352913 0.353125 1.083324 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058708 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409202 + Step Taken. Stepsize is 0.167927 + + Maximum Tolerance Cnvgd? + Gradient 0.027509 0.000300 NO + Displacement 0.126826 0.001200 NO + Energy change 0.006191 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183859 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.39892691 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543129 + C ( 3) 2.585356 1.557726 + C ( 4) 3.699389 2.585356 1.543129 + H ( 5) 1.086205 2.177460 3.524694 4.556007 + H ( 6) 1.085339 2.164346 2.810407 4.170949 1.761066 + H ( 7) 1.086803 2.193854 2.868609 3.674640 1.758544 1.759244 + H ( 8) 2.098999 1.089253 2.160051 3.319144 2.434337 2.405510 + H ( 9) 2.210268 1.086552 2.193609 2.584656 2.531408 3.087500 + H ( 10) 2.584656 2.193609 1.086552 2.210268 3.652051 2.504936 + H ( 11) 3.319144 2.160051 1.089253 2.098999 4.168351 3.340863 + H ( 12) 3.674640 2.868609 2.193854 1.086803 4.479684 4.301424 + H ( 13) 4.556007 3.524694 2.177460 1.086205 5.493374 4.860210 + H ( 14) 4.170949 2.810407 2.164346 1.085339 4.860210 4.746768 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030611 + H ( 9) 2.613694 1.746014 + H ( 10) 2.671882 2.813743 2.999338 + H ( 11) 3.813008 2.240789 2.813743 1.746014 + H ( 12) 3.359997 3.813008 2.671882 2.613694 3.030611 + H ( 13) 4.479684 4.168351 3.652051 2.531408 2.434337 1.758544 + H ( 14) 4.301424 3.340863 2.504936 3.087500 2.405510 1.759244 + H ( 13) + H ( 14) 1.761066 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272570146 1.81e-01 + 2 -155.4336900366 1.09e-02 + 3 -155.4568133676 2.83e-03 + 4 -155.4583047297 3.37e-04 + 5 -155.4583248364 1.84e-05 + 6 -155.4583249052 3.28e-06 + 7 -155.4583249071 3.86e-07 + 8 -155.4583249071 5.81e-08 + 9 -155.4583249071 7.21e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4583249071 + Total energy in the final basis set = -155.4583249071 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0317 -11.0317 -1.0246 -0.9421 -0.8299 -0.7559 + -0.5950 -0.5766 -0.5515 -0.5199 -0.4812 -0.4772 -0.4402 -0.4147 + -0.4141 + -- Virtual -- + 0.6017 0.6071 0.6396 0.6807 0.6842 0.7094 0.7427 0.7498 + 0.7720 0.7919 0.7938 0.8356 0.8408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176367 + 2 C -0.097267 + 3 C -0.097267 + 4 C -0.176367 + 5 H 0.056861 + 6 H 0.057092 + 7 H 0.054717 + 8 H 0.050578 + 9 H 0.054386 + 10 H 0.054386 + 11 H 0.050578 + 12 H 0.054717 + 13 H 0.056861 + 14 H 0.057092 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0729 + Tot 0.0729 + Quadrupole Moments (Debye-Ang) + XX -26.9832 XY -0.2328 YY -26.7567 + XZ 0.0000 YZ 0.0000 ZZ -26.7456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0197 XYZ 0.5212 + YYZ -0.0108 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.1748 XXXY -68.0445 XXYY -78.5563 + XYYY -68.8702 YYYY -147.2810 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.5626 XYZZ -22.3639 YYZZ -37.7199 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.7061 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002403 -0.0013070 0.0013070 -0.0002403 -0.0000295 -0.0002576 + 2 0.0059585 -0.0147759 0.0147757 -0.0059583 -0.0001585 -0.0003086 + 3 0.0093506 -0.0140566 -0.0140568 0.0093507 -0.0003615 0.0000184 + 7 8 9 10 11 12 + 1 0.0003312 0.0019448 -0.0017189 0.0017189 -0.0019448 -0.0003312 + 2 0.0002267 0.0065642 -0.0024999 0.0025000 -0.0065642 -0.0002267 + 3 -0.0003151 -0.0005771 0.0059413 0.0059412 -0.0005770 -0.0003151 + 13 14 + 1 0.0000295 0.0002576 + 2 0.0001585 0.0003086 + 3 -0.0003615 0.0000184 + Max gradient component = 1.478E-02 + RMS gradient = 5.490E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458324907 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912904 0.032098 0.045003 0.078295 0.083269 0.084137 + 0.103980 0.103982 0.132211 0.132351 0.159998 0.160000 + 0.208437 0.229296 0.273058 0.288307 0.350503 0.352015 + 0.352608 0.352609 0.352788 0.359361 1.115355 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00325212 + Step Taken. Stepsize is 0.297797 + + Maximum Tolerance Cnvgd? + Gradient 0.008366 0.000300 NO + Displacement 0.196895 0.001200 NO + Energy change -0.002507 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244209 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.31998800 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.593436 1.558024 + C ( 4) 3.712384 2.593436 1.541915 + H ( 5) 1.086272 2.176309 3.530535 4.562929 + H ( 6) 1.085906 2.168151 2.835040 4.197677 1.759248 + H ( 7) 1.086151 2.186943 2.863403 3.678612 1.761185 1.759420 + H ( 8) 2.134152 1.088325 2.156490 3.299095 2.470575 2.456821 + H ( 9) 2.172260 1.087079 2.197508 2.598899 2.488250 3.065119 + H ( 10) 2.598899 2.197508 1.087079 2.172260 3.667787 2.559934 + H ( 11) 3.299095 2.156490 1.088325 2.134152 4.153943 3.318229 + H ( 12) 3.678612 2.863403 2.186943 1.086151 4.472932 4.321501 + H ( 13) 4.562929 3.530535 2.176309 1.086272 5.496499 4.882573 + H ( 14) 4.197677 2.835040 2.168151 1.085906 4.882573 4.781225 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052432 + H ( 9) 2.559806 1.743551 + H ( 10) 2.647140 2.856084 2.976007 + H ( 11) 3.784281 2.225156 2.856084 1.743551 + H ( 12) 3.360154 3.784281 2.647140 2.559806 3.052432 + H ( 13) 4.472932 4.153943 3.667787 2.488250 2.470575 1.761185 + H ( 14) 4.321501 3.318229 2.559934 3.065119 2.456821 1.759420 + H ( 13) + H ( 14) 1.759248 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3290654074 1.82e-01 + 2 -155.4358203391 1.09e-02 + 3 -155.4589492658 2.83e-03 + 4 -155.4604392422 3.38e-04 + 5 -155.4604594212 1.85e-05 + 6 -155.4604594902 3.33e-06 + 7 -155.4604594922 3.75e-07 + 8 -155.4604594922 5.48e-08 + 9 -155.4604594922 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604594922 + Total energy in the final basis set = -155.4604594922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0317 -11.0317 -1.0244 -0.9423 -0.8303 -0.7560 + -0.5969 -0.5721 -0.5526 -0.5215 -0.4801 -0.4793 -0.4346 -0.4205 + -0.4142 + -- Virtual -- + 0.6016 0.6098 0.6344 0.6819 0.6906 0.7099 0.7436 0.7492 + 0.7736 0.7921 0.7936 0.8271 0.8462 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176655 + 2 C -0.097062 + 3 C -0.097062 + 4 C -0.176655 + 5 H 0.057104 + 6 H 0.056369 + 7 H 0.055775 + 8 H 0.051286 + 9 H 0.053183 + 10 H 0.053183 + 11 H 0.051286 + 12 H 0.055775 + 13 H 0.057104 + 14 H 0.056369 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.9637 XY -0.2657 YY -26.8782 + XZ 0.0000 YZ 0.0000 ZZ -26.6479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2059 XYZ 0.4811 + YYZ -0.1874 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7117 + Hexadecapole Moments (Debye-Ang^3) + XXXX -301.1651 XXXY -68.8056 XXYY -78.9135 + XYYY -69.3179 YYYY -148.3749 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0004 + XXZZ -64.7189 XYZZ -22.7182 YYZZ -37.7051 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3068 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010573 -0.0012351 0.0012351 -0.0010573 0.0001484 -0.0002544 + 2 0.0008120 -0.0060013 0.0060011 -0.0008120 0.0002335 -0.0004456 + 3 0.0019801 -0.0061495 -0.0061496 0.0019801 0.0001374 0.0006164 + 7 8 9 10 11 12 + 1 0.0001826 -0.0012546 0.0015904 -0.0015904 0.0012546 -0.0001826 + 2 0.0005064 0.0023395 -0.0003217 0.0003218 -0.0023394 -0.0005064 + 3 0.0000320 0.0005641 0.0028195 0.0028195 0.0005641 0.0000321 + 13 14 + 1 -0.0001484 0.0002544 + 2 -0.0002335 0.0004456 + 3 0.0001374 0.0006164 + Max gradient component = 6.150E-03 + RMS gradient = 2.183E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460459492 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.871647 0.019505 0.045014 0.078591 0.083292 0.084179 + 0.103981 0.103982 0.144613 0.159998 0.160310 0.227736 + 0.230355 0.273891 0.288570 0.350583 0.352125 0.352609 + 0.352632 0.352788 0.359318 1.190048 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001745 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109826 + Step Taken. Stepsize is 0.214859 + + Maximum Tolerance Cnvgd? + Gradient 0.006745 0.000300 NO + Displacement 0.112936 0.001200 NO + Energy change -0.002135 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.214351 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.44471648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541867 + C ( 3) 2.585937 1.557136 + C ( 4) 3.700429 2.585937 1.541867 + H ( 5) 1.086054 2.174214 3.523547 4.542801 + H ( 6) 1.085968 2.174853 2.843974 4.204642 1.759429 + H ( 7) 1.086314 2.182979 2.840100 3.652859 1.760901 1.758930 + H ( 8) 2.154019 1.088278 2.168962 3.287733 2.488363 2.492996 + H ( 9) 2.156965 1.087689 2.187634 2.572213 2.471470 3.059650 + H ( 10) 2.572213 2.187634 1.087689 2.156965 3.642651 2.569318 + H ( 11) 3.287733 2.168962 1.088278 2.154019 4.155664 3.307259 + H ( 12) 3.652859 2.840100 2.182979 1.086314 4.428554 4.319262 + H ( 13) 4.542801 3.523547 2.174214 1.086054 5.471647 4.884097 + H ( 14) 4.204642 2.843974 2.174853 1.085968 4.884097 4.799261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064340 + H ( 9) 2.530667 1.744150 + H ( 10) 2.583608 2.887306 2.936043 + H ( 11) 3.753799 2.260871 2.887306 1.744150 + H ( 12) 3.326376 3.753799 2.583608 2.530667 3.064340 + H ( 13) 4.428554 4.155664 3.642651 2.471470 2.488363 1.760901 + H ( 14) 4.319262 3.307259 2.569318 3.059650 2.492996 1.758930 + H ( 13) + H ( 14) 1.759429 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294114113 1.82e-01 + 2 -155.4365037833 1.09e-02 + 3 -155.4596226145 2.83e-03 + 4 -155.4611112138 3.36e-04 + 5 -155.4611312021 1.83e-05 + 6 -155.4611312703 3.29e-06 + 7 -155.4611312722 3.77e-07 + 8 -155.4611312722 5.65e-08 + 9 -155.4611312722 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4611312722 + Total energy in the final basis set = -155.4611312722 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0317 -11.0317 -1.0248 -0.9419 -0.8297 -0.7567 + -0.5987 -0.5696 -0.5525 -0.5217 -0.4803 -0.4795 -0.4323 -0.4240 + -0.4135 + -- Virtual -- + 0.6002 0.6126 0.6339 0.6809 0.6919 0.7120 0.7437 0.7505 + 0.7745 0.7898 0.7924 0.8237 0.8481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096865 + 3 C -0.096865 + 4 C -0.176599 + 5 H 0.056932 + 6 H 0.056172 + 7 H 0.056052 + 8 H 0.051805 + 9 H 0.052503 + 10 H 0.052503 + 11 H 0.051805 + 12 H 0.056052 + 13 H 0.056932 + 14 H 0.056172 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0280 + Tot 0.0280 + Quadrupole Moments (Debye-Ang) + XX -26.9851 XY -0.2733 YY -26.9194 + XZ 0.0000 YZ 0.0000 ZZ -26.6066 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3890 XYZ 0.4518 + YYZ -0.3615 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.0647 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.6113 XXXY -68.5826 XXYY -78.6027 + XYYY -68.7330 YYYY -149.0657 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.1578 XYZZ -22.7480 YYZZ -37.7248 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4197 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001913 -0.0005146 0.0005146 0.0001913 -0.0001894 -0.0000463 + 2 -0.0001200 -0.0018115 0.0018115 0.0001200 -0.0001500 -0.0002316 + 3 -0.0005549 -0.0012037 -0.0012037 -0.0005549 0.0002130 0.0002199 + 7 8 9 10 11 12 + 1 0.0001820 -0.0010878 0.0012943 -0.0012943 0.0010878 -0.0001820 + 2 0.0006959 -0.0000086 0.0000734 -0.0000734 0.0000087 -0.0006959 + 3 -0.0002610 0.0007348 0.0008517 0.0008517 0.0007348 -0.0002610 + 13 14 + 1 0.0001894 0.0000463 + 2 0.0001500 0.0002316 + 3 0.0002130 0.0002199 + Max gradient component = 1.812E-03 + RMS gradient = 6.996E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461131272 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.835290 0.016560 0.045071 0.078459 0.083385 0.083990 + 0.104122 0.141631 0.160005 0.162576 0.212069 0.234025 + 0.274314 0.287695 0.350791 0.352093 0.352731 0.352993 + 0.358231 1.246295 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001198 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00018825 + Step Taken. Stepsize is 0.076346 + + Maximum Tolerance Cnvgd? + Gradient 0.005687 0.000300 NO + Displacement 0.039637 0.001200 NO + Energy change -0.000672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082928 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.45656478 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541714 + C ( 3) 2.586377 1.558391 + C ( 4) 3.700315 2.586377 1.541714 + H ( 5) 1.086345 2.177134 3.526263 4.541759 + H ( 6) 1.086027 2.176735 2.849865 4.210215 1.759946 + H ( 7) 1.085978 2.177258 2.829641 3.642538 1.760220 1.759634 + H ( 8) 2.155773 1.087852 2.178304 3.290274 2.492635 2.500816 + H ( 9) 2.152690 1.087719 2.181031 2.561018 2.471911 3.058220 + H ( 10) 2.561018 2.181031 1.087719 2.152690 3.632589 2.571181 + H ( 11) 3.290274 2.178304 1.087852 2.155773 4.166277 3.310821 + H ( 12) 3.642538 2.829641 2.177258 1.085978 4.413037 4.316104 + H ( 13) 4.541759 3.526263 2.177134 1.086345 5.470200 4.890632 + H ( 14) 4.210215 2.849865 2.176735 1.086027 4.890632 4.808003 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061436 + H ( 9) 2.515974 1.745477 + H ( 10) 2.555297 2.897336 2.915161 + H ( 11) 3.743092 2.286197 2.897336 1.745477 + H ( 12) 3.308532 3.743092 2.555297 2.515974 3.061436 + H ( 13) 4.413037 4.166277 3.632589 2.471911 2.492635 1.760220 + H ( 14) 4.316104 3.310821 2.571181 3.058220 2.500816 1.759634 + H ( 13) + H ( 14) 1.759946 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3289964509 1.82e-01 + 2 -155.4365882874 1.09e-02 + 3 -155.4597119540 2.83e-03 + 4 -155.4612007469 3.34e-04 + 5 -155.4612205438 1.83e-05 + 6 -155.4612206118 3.29e-06 + 7 -155.4612206137 3.70e-07 + 8 -155.4612206137 5.39e-08 + 9 -155.4612206137 6.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.51s wall 1.00s + SCF energy in the final basis set = -155.4612206137 + Total energy in the final basis set = -155.4612206137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0248 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5692 -0.5520 -0.5223 -0.4797 -0.4793 -0.4309 -0.4250 + -0.4144 + -- Virtual -- + 0.5977 0.6134 0.6358 0.6815 0.6918 0.7128 0.7432 0.7512 + 0.7750 0.7885 0.7913 0.8230 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176591 + 5 H 0.056983 + 6 H 0.056176 + 7 H 0.056013 + 8 H 0.052053 + 9 H 0.052315 + 10 H 0.052315 + 11 H 0.052053 + 12 H 0.056013 + 13 H 0.056983 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9705 XY -0.2612 YY -26.9374 + XZ 0.0000 YZ 0.0000 ZZ -26.6087 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4573 XYZ 0.4580 + YYZ -0.4141 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2348 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1558 XXXY -68.5440 XXYY -78.5900 + XYYY -68.6920 YYYY -149.3210 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0341 XYZZ -22.8323 YYZZ -37.7478 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001949 0.0002398 -0.0002398 -0.0001949 0.0001707 0.0000199 + 2 -0.0003369 0.0001693 -0.0001693 0.0003369 0.0001315 -0.0001640 + 3 -0.0004201 0.0001634 0.0001634 -0.0004201 -0.0001623 0.0002356 + 7 8 9 10 11 12 + 1 -0.0000321 -0.0001943 0.0003665 -0.0003665 0.0001943 0.0000321 + 2 0.0000116 -0.0000575 0.0002906 -0.0002906 0.0000575 -0.0000116 + 3 0.0000830 0.0000769 0.0000234 0.0000234 0.0000769 0.0000831 + 13 14 + 1 -0.0001707 -0.0000199 + 2 -0.0001315 0.0001640 + 3 -0.0001623 0.0002356 + Max gradient component = 4.201E-04 + RMS gradient = 2.036E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461220614 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017569 0.044826 0.078051 0.083411 0.083734 0.104923 + 0.135260 0.160043 0.170908 0.195158 0.240038 0.282098 + 0.287457 0.350989 0.351987 0.352732 0.354321 0.358356 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001300 + Step Taken. Stepsize is 0.010336 + + Maximum Tolerance Cnvgd? + Gradient 0.001086 0.000300 NO + Displacement 0.007212 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015530 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.50058939 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541706 + C ( 3) 2.584005 1.557072 + C ( 4) 3.697208 2.584005 1.541706 + H ( 5) 1.086150 2.175466 3.522994 4.537469 + H ( 6) 1.086065 2.178195 2.848789 4.208499 1.760118 + H ( 7) 1.086080 2.177487 2.827967 3.639528 1.760265 1.759249 + H ( 8) 2.155518 1.087848 2.178119 3.289142 2.490170 2.502700 + H ( 9) 2.154376 1.087934 2.178741 2.555947 2.472635 3.060593 + H ( 10) 2.555947 2.178741 1.087934 2.154376 3.627193 2.566530 + H ( 11) 3.289142 2.178119 1.087848 2.155518 4.164285 3.311184 + H ( 12) 3.639528 2.827967 2.177487 1.086080 4.408967 4.313997 + H ( 13) 4.537469 3.522994 2.175466 1.086150 5.465099 4.887310 + H ( 14) 4.208499 2.848789 2.178195 1.086065 4.887310 4.808106 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061444 + H ( 9) 2.516966 1.745811 + H ( 10) 2.551276 2.895929 2.912570 + H ( 11) 3.742325 2.287595 2.895929 1.745811 + H ( 12) 3.305139 3.742325 2.551276 2.516966 3.061444 + H ( 13) 4.408967 4.164285 3.627193 2.472635 2.490170 1.760265 + H ( 14) 4.313997 3.311184 2.566530 3.060593 2.502700 1.759249 + H ( 13) + H ( 14) 1.760118 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3306312192 1.82e-01 + 2 -155.4366053263 1.09e-02 + 3 -155.4597188056 2.83e-03 + 4 -155.4612064467 3.34e-04 + 5 -155.4612262112 1.83e-05 + 6 -155.4612262788 3.27e-06 + 7 -155.4612262806 3.69e-07 + 8 -155.4612262807 5.37e-08 + 9 -155.4612262807 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612262807 + Total energy in the final basis set = -155.4612262807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9419 -0.8294 -0.7569 + -0.5998 -0.5692 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5986 0.6129 0.6363 0.6809 0.6913 0.7132 0.7432 0.7515 + 0.7752 0.7887 0.7913 0.8231 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176588 + 2 C -0.096927 + 3 C -0.096927 + 4 C -0.176588 + 5 H 0.056954 + 6 H 0.056221 + 7 H 0.055965 + 8 H 0.052052 + 9 H 0.052324 + 10 H 0.052324 + 11 H 0.052052 + 12 H 0.055965 + 13 H 0.056954 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -26.9820 XY -0.2610 YY -26.9275 + XZ 0.0000 YZ 0.0000 ZZ -26.6114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4497 XYZ 0.4584 + YYZ -0.4223 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6467 XXXY -68.4731 XXYY -78.4993 + XYYY -68.5610 YYYY -149.2738 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9357 XYZZ -22.8026 YYZZ -37.7619 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000899 -0.0001929 0.0001929 0.0000899 -0.0000718 0.0000866 + 2 0.0000456 0.0001082 -0.0001082 -0.0000456 -0.0000961 0.0000345 + 3 -0.0000927 0.0000421 0.0000421 -0.0000927 -0.0000386 0.0000204 + 7 8 9 10 11 12 + 1 -0.0000701 -0.0001368 0.0000121 -0.0000121 0.0001368 0.0000701 + 2 0.0000958 -0.0000168 -0.0000771 0.0000771 0.0000168 -0.0000958 + 3 0.0000096 0.0000534 0.0000057 0.0000057 0.0000534 0.0000096 + 13 14 + 1 0.0000718 -0.0000866 + 2 0.0000961 -0.0000345 + 3 -0.0000386 0.0000204 + Max gradient component = 1.929E-04 + RMS gradient = 8.065E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461226281 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017567 0.034306 0.078494 0.083540 0.083719 0.107519 + 0.133896 0.160054 0.176462 0.197631 0.242565 0.286478 + 0.336855 0.351069 0.352146 0.352741 0.357889 0.407016 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000273 + Step Taken. Stepsize is 0.007433 + + Maximum Tolerance Cnvgd? + Gradient 0.000513 0.000300 NO + Displacement 0.006127 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48780938 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541653 + C ( 3) 2.584663 1.557589 + C ( 4) 3.697958 2.584663 1.541653 + H ( 5) 1.086176 2.175592 3.523762 4.538853 + H ( 6) 1.086036 2.178012 2.848489 4.208123 1.760136 + H ( 7) 1.086083 2.177416 2.829308 3.640705 1.760221 1.759264 + H ( 8) 2.154706 1.087851 2.178756 3.290244 2.488891 2.502159 + H ( 9) 2.154528 1.087887 2.179283 2.557022 2.473402 3.060598 + H ( 10) 2.557022 2.179283 1.087887 2.154528 3.628304 2.565952 + H ( 11) 3.290244 2.178756 1.087851 2.154706 4.165073 3.311920 + H ( 12) 3.640705 2.829308 2.177416 1.086083 4.411476 4.313619 + H ( 13) 4.538853 3.523762 2.175592 1.086176 5.466895 4.887386 + H ( 14) 4.208123 2.848489 2.178012 1.086036 4.887386 4.807266 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060832 + H ( 9) 2.516751 1.745759 + H ( 10) 2.553861 2.896027 2.913549 + H ( 11) 3.744126 2.288565 2.896027 1.745759 + H ( 12) 3.306227 3.744126 2.553861 2.516751 3.060832 + H ( 13) 4.411476 4.165073 3.628304 2.473402 2.488891 1.760221 + H ( 14) 4.313619 3.311920 2.565952 3.060598 2.502159 1.759264 + H ( 13) + H ( 14) 1.760136 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3301322034 1.82e-01 + 2 -155.4366047674 1.09e-02 + 3 -155.4597205520 2.83e-03 + 4 -155.4612085013 3.34e-04 + 5 -155.4612282716 1.83e-05 + 6 -155.4612283392 3.28e-06 + 7 -155.4612283411 3.69e-07 + 8 -155.4612283411 5.36e-08 + 9 -155.4612283411 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4612283411 + Total energy in the final basis set = -155.4612283411 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5985 0.6129 0.6362 0.6811 0.6912 0.7131 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176600 + 2 C -0.096924 + 3 C -0.096924 + 4 C -0.176600 + 5 H 0.056962 + 6 H 0.056233 + 7 H 0.055946 + 8 H 0.052043 + 9 H 0.052341 + 10 H 0.052341 + 11 H 0.052043 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056233 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -26.9783 XY -0.2609 YY -26.9277 + XZ 0.0000 YZ 0.0000 ZZ -26.6135 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4428 XYZ 0.4587 + YYZ -0.4200 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2501 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.8188 XXXY -68.4815 XXYY -78.5279 + XYYY -68.5884 YYYY -149.2396 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9655 XYZZ -22.8071 YYZZ -37.7631 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000194 0.0000443 -0.0000443 0.0000194 -0.0000387 0.0000770 + 2 0.0000403 0.0000092 -0.0000092 -0.0000403 -0.0000707 0.0000086 + 3 0.0000683 -0.0000965 -0.0000965 0.0000683 -0.0000604 0.0000157 + 7 8 9 10 11 12 + 1 -0.0000725 -0.0000212 0.0000279 -0.0000279 0.0000212 0.0000725 + 2 0.0000619 0.0000578 -0.0000475 0.0000475 -0.0000578 -0.0000619 + 3 0.0000126 0.0000073 0.0000530 0.0000530 0.0000073 0.0000126 + 13 14 + 1 0.0000387 -0.0000770 + 2 0.0000707 -0.0000086 + 3 -0.0000604 0.0000157 + Max gradient component = 9.653E-05 + RMS gradient = 5.041E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461228341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011386 0.020144 0.078435 0.083507 0.083839 0.112639 + 0.138067 0.160054 0.173633 0.198688 0.241122 0.286877 + 0.348047 0.351855 0.352147 0.352750 0.357824 0.478687 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000428 + Step Taken. Stepsize is 0.018490 + + Maximum Tolerance Cnvgd? + Gradient 0.000171 0.000300 YES + Displacement 0.012957 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.022082 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47838799 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541626 + C ( 3) 2.585226 1.557857 + C ( 4) 3.698718 2.585226 1.541626 + H ( 5) 1.086238 2.176003 3.524588 4.541221 + H ( 6) 1.086016 2.177685 2.846681 4.206176 1.760153 + H ( 7) 1.086057 2.177294 2.831802 3.642529 1.760125 1.759355 + H ( 8) 2.153961 1.087852 2.179029 3.291133 2.486991 2.502491 + H ( 9) 2.154662 1.087830 2.179549 2.557931 2.475483 3.060529 + H ( 10) 2.557931 2.179549 1.087830 2.154662 3.629326 2.562988 + H ( 11) 3.291133 2.179029 1.087852 2.153961 4.165149 3.311438 + H ( 12) 3.642529 2.831802 2.177294 1.086057 4.416688 4.311645 + H ( 13) 4.541221 3.524588 2.176003 1.086238 5.470320 4.886541 + H ( 14) 4.206176 2.846681 2.177685 1.086016 4.886541 4.804313 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060190 + H ( 9) 2.515371 1.745790 + H ( 10) 2.558395 2.895771 2.914215 + H ( 11) 3.747161 2.288887 2.895771 1.745790 + H ( 12) 3.307741 3.747161 2.558395 2.515371 3.060190 + H ( 13) 4.416688 4.165149 3.629326 2.475483 2.486991 1.760125 + H ( 14) 4.311645 3.311438 2.562988 3.060529 2.502491 1.759355 + H ( 13) + H ( 14) 1.760153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298920013 1.82e-01 + 2 -155.4366056664 1.09e-02 + 3 -155.4597235885 2.83e-03 + 4 -155.4612117239 3.34e-04 + 5 -155.4612315065 1.83e-05 + 6 -155.4612315742 3.28e-06 + 7 -155.4612315761 3.68e-07 + 8 -155.4612315761 5.34e-08 + 9 -155.4612315761 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612315761 + Total energy in the final basis set = -155.4612315761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4796 -0.4795 -0.4312 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6130 0.6362 0.6812 0.6912 0.7130 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176603 + 5 H 0.056967 + 6 H 0.056238 + 7 H 0.055931 + 8 H 0.052037 + 9 H 0.052363 + 10 H 0.052363 + 11 H 0.052037 + 12 H 0.055931 + 13 H 0.056967 + 14 H 0.056238 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9752 XY -0.2601 YY -26.9283 + XZ 0.0000 YZ 0.0000 ZZ -26.6150 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4328 XYZ 0.4568 + YYZ -0.4178 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.0095 XXXY -68.4602 XXYY -78.5563 + XYYY -68.6154 YYYY -149.1486 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0014 XYZZ -22.8089 YYZZ -37.7647 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4359 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000483 0.0000987 -0.0000987 -0.0000483 0.0000362 0.0000506 + 2 0.0000233 -0.0000459 0.0000459 -0.0000233 -0.0000106 -0.0000247 + 3 0.0001791 -0.0002076 -0.0002076 0.0001791 -0.0000941 0.0000351 + 7 8 9 10 11 12 + 1 -0.0000488 0.0000690 0.0000132 -0.0000132 -0.0000690 0.0000488 + 2 -0.0000002 0.0001387 -0.0000039 0.0000039 -0.0001387 0.0000002 + 3 0.0000344 -0.0000270 0.0000800 0.0000800 -0.0000270 0.0000344 + 13 14 + 1 -0.0000362 -0.0000506 + 2 0.0000106 0.0000247 + 3 -0.0000941 0.0000351 + Max gradient component = 2.076E-04 + RMS gradient = 8.149E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004404 0.020326 0.078439 0.083384 0.083849 0.112979 + 0.136014 0.160137 0.179636 0.194706 0.251127 0.286675 + 0.347764 0.351895 0.352210 0.352767 0.358000 0.573601 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000557 + Step Taken. Stepsize is 0.033514 + + Maximum Tolerance Cnvgd? + Gradient 0.000235 0.000300 YES + Displacement 0.020204 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47340731 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541600 + C ( 3) 2.585471 1.558104 + C ( 4) 3.698960 2.585471 1.541600 + H ( 5) 1.086244 2.176065 3.524938 4.543784 + H ( 6) 1.086010 2.177571 2.843234 4.202252 1.760139 + H ( 7) 1.086060 2.177243 2.835496 3.644608 1.760126 1.759402 + H ( 8) 2.153763 1.087840 2.179271 3.291452 2.484006 2.505060 + H ( 9) 2.154562 1.087814 2.179861 2.558405 2.478252 3.060513 + H ( 10) 2.558405 2.179861 1.087814 2.154562 3.629811 2.557411 + H ( 11) 3.291452 2.179271 1.087840 2.153763 4.163805 3.309404 + H ( 12) 3.644608 2.835496 2.177243 1.086060 4.424139 4.307581 + H ( 13) 4.543784 3.524938 2.176065 1.086244 5.474351 4.883972 + H ( 14) 4.202252 2.843234 2.177571 1.086010 4.883972 4.799197 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059961 + H ( 9) 2.512348 1.745801 + H ( 10) 2.564772 2.895983 2.914582 + H ( 11) 3.751321 2.289207 2.895983 1.745801 + H ( 12) 3.309271 3.751321 2.564772 2.512348 3.059961 + H ( 13) 4.424139 4.163805 3.629811 2.478252 2.484006 1.760126 + H ( 14) 4.307581 3.309404 2.557411 3.060513 2.505060 1.759402 + H ( 13) + H ( 14) 1.760139 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296692105 1.82e-01 + 2 -155.4366092590 1.09e-02 + 3 -155.4597272936 2.83e-03 + 4 -155.4612155298 3.34e-04 + 5 -155.4612353078 1.83e-05 + 6 -155.4612353756 3.28e-06 + 7 -155.4612353775 3.68e-07 + 8 -155.4612353775 5.34e-08 + 9 -155.4612353775 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4612353775 + Total energy in the final basis set = -155.4612353775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4795 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6131 0.6361 0.6813 0.6911 0.7129 0.7434 0.7513 + 0.7751 0.7889 0.7913 0.8229 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176606 + 2 C -0.096930 + 3 C -0.096930 + 4 C -0.176606 + 5 H 0.056967 + 6 H 0.056237 + 7 H 0.055923 + 8 H 0.052037 + 9 H 0.052373 + 10 H 0.052373 + 11 H 0.052037 + 12 H 0.055923 + 13 H 0.056967 + 14 H 0.056237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9742 XY -0.2605 YY -26.9288 + XZ 0.0000 YZ 0.0000 ZZ -26.6154 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4175 XYZ 0.4512 + YYZ -0.4198 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2631 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1741 XXXY -68.3962 XXYY -78.5760 + XYYY -68.6105 YYYY -148.9909 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0322 XYZZ -22.8025 YYZZ -37.7684 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000748 0.0002191 -0.0002191 -0.0000748 0.0000479 0.0000168 + 2 0.0000009 -0.0001161 0.0001161 -0.0000009 0.0000203 -0.0000316 + 3 0.0002041 -0.0001963 -0.0001963 0.0002041 -0.0000704 0.0000271 + 7 8 9 10 11 12 + 1 -0.0000253 0.0001185 0.0000190 -0.0000190 -0.0001185 0.0000253 + 2 -0.0000377 0.0001454 0.0000214 -0.0000214 -0.0001454 0.0000377 + 3 0.0000235 -0.0000571 0.0000690 0.0000690 -0.0000571 0.0000235 + 13 14 + 1 -0.0000479 -0.0000168 + 2 -0.0000203 0.0000316 + 3 -0.0000704 0.0000271 + Max gradient component = 2.191E-04 + RMS gradient = 9.847E-05 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235377 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003025 0.019939 0.078396 0.083281 0.083802 0.113243 + 0.133105 0.160161 0.179506 0.192955 0.250720 0.286454 + 0.347921 0.351959 0.352419 0.352771 0.357939 0.559935 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000271 + Step Taken. Stepsize is 0.023312 + + Maximum Tolerance Cnvgd? + Gradient 0.000414 0.000300 NO + Displacement 0.015947 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47794775 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541660 + C ( 3) 2.585228 1.557822 + C ( 4) 3.698752 2.585228 1.541660 + H ( 5) 1.086238 2.176047 3.524646 4.544947 + H ( 6) 1.086016 2.177675 2.840795 4.199540 1.760105 + H ( 7) 1.086056 2.177338 2.837641 3.645698 1.760164 1.759369 + H ( 8) 2.154394 1.087852 2.178881 3.290812 2.482690 2.507828 + H ( 9) 2.154361 1.087827 2.179523 2.557920 2.479956 3.060497 + H ( 10) 2.557920 2.179523 1.087827 2.154361 3.629289 2.553370 + H ( 11) 3.290812 2.178881 1.087852 2.154394 4.162001 3.307161 + H ( 12) 3.645698 2.837641 2.177338 1.086056 4.428570 4.304844 + H ( 13) 4.544947 3.524646 2.176047 1.086238 5.476359 4.881987 + H ( 14) 4.199540 2.840795 2.177675 1.086016 4.881987 4.795902 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060400 + H ( 9) 2.510070 1.745821 + H ( 10) 2.568014 2.896010 2.913855 + H ( 11) 3.753384 2.288553 2.896010 1.745821 + H ( 12) 3.310142 3.753384 2.568014 2.510070 3.060400 + H ( 13) 4.428570 4.162001 3.629289 2.479956 2.482690 1.760164 + H ( 14) 4.304844 3.307161 2.553370 3.060497 2.507828 1.759369 + H ( 13) + H ( 14) 1.760105 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298524332 1.82e-01 + 2 -155.4366119947 1.09e-02 + 3 -155.4597290968 2.83e-03 + 4 -155.4612172123 3.34e-04 + 5 -155.4612369883 1.83e-05 + 6 -155.4612370560 3.28e-06 + 7 -155.4612370579 3.69e-07 + 8 -155.4612370579 5.34e-08 + 9 -155.4612370579 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4612370579 + Total energy in the final basis set = -155.4612370579 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6132 0.6360 0.6812 0.6911 0.7128 0.7436 0.7514 + 0.7751 0.7889 0.7914 0.8227 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176602 + 2 C -0.096931 + 3 C -0.096931 + 4 C -0.176602 + 5 H 0.056963 + 6 H 0.056228 + 7 H 0.055936 + 8 H 0.052041 + 9 H 0.052364 + 10 H 0.052364 + 11 H 0.052041 + 12 H 0.055936 + 13 H 0.056963 + 14 H 0.056228 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9764 XY -0.2605 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6138 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4110 XYZ 0.4457 + YYZ -0.4239 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2724 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1856 XXXY -68.3465 XXYY -78.5737 + XYYY -68.5945 YYYY -148.9019 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0356 XYZZ -22.7973 YYZZ -37.7721 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000428 0.0000815 -0.0000815 -0.0000428 0.0000411 -0.0000010 + 2 -0.0000018 -0.0000523 0.0000523 0.0000018 0.0000261 -0.0000235 + 3 0.0000740 -0.0000752 -0.0000752 0.0000740 -0.0000338 0.0000107 + 7 8 9 10 11 12 + 1 0.0000018 0.0000599 -0.0000062 0.0000062 -0.0000599 -0.0000018 + 2 -0.0000275 0.0000726 0.0000256 -0.0000256 -0.0000726 0.0000275 + 3 0.0000152 -0.0000197 0.0000288 0.0000288 -0.0000197 0.0000152 + 13 14 + 1 -0.0000411 0.0000010 + 2 -0.0000261 0.0000235 + 3 -0.0000338 0.0000107 + Max gradient component = 8.155E-05 + RMS gradient = 4.270E-05 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237058 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003109 0.018653 0.078184 0.083163 0.083755 0.112100 + 0.129835 0.160228 0.178184 0.192438 0.250112 0.287021 + 0.347612 0.352050 0.352725 0.352932 0.357919 0.464471 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000047 + Step Taken. Stepsize is 0.005105 + + Maximum Tolerance Cnvgd? + Gradient 0.000215 0.000300 YES + Displacement 0.004047 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48435448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903590 1.82e-01 + 2 -155.4366137657 1.09e-02 + 3 -155.4597295179 2.83e-03 + 4 -155.4612174819 3.34e-04 + 5 -155.4612372528 1.83e-05 + 6 -155.4612373205 3.28e-06 + 7 -155.4612373223 3.69e-07 + 8 -155.4612373224 5.36e-08 + 9 -155.4612373224 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4612373224 + Total energy in the final basis set = -155.4612373224 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237322 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003386 0.017441 0.077586 0.083078 0.083775 0.109689 + 0.129475 0.160811 0.176749 0.192189 0.253983 0.288648 + 0.345250 0.352038 0.352759 0.352825 0.357723 0.411999 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001222 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.000950 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Final energy is -155.461237322371 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087842 +H 1 1.087866 2 106.719576 +C 1 1.541644 2 108.842545 3 -117.249732 0 +H 4 1.086036 1 110.755374 2 -61.884280 0 +H 4 1.086069 1 110.718501 2 178.102350 0 +H 4 1.086205 1 110.587559 2 58.115225 0 +C 1 1.557649 2 109.603213 3 118.672965 0 +H 8 1.087842 1 109.603213 2 3.190036 0 +H 8 1.087866 1 109.655871 2 120.029637 0 +C 8 1.541644 1 113.028588 2 -118.404993 0 +H 11 1.086036 8 110.755374 1 60.138383 0 +H 11 1.086069 8 110.718501 1 -59.874986 0 +H 11 1.086205 8 110.587559 1 -179.862111 0 +$end + +PES scan, value: 120.0000 energy: -155.4612373224 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903491 1.82e-01 + 2 -155.4366137558 1.09e-02 + 3 -155.4597295080 2.83e-03 + 4 -155.4612174720 3.34e-04 + 5 -155.4612372429 1.83e-05 + 6 -155.4612373106 3.28e-06 + 7 -155.4612373124 3.69e-07 + 8 -155.4612373125 5.36e-08 + 9 -155.4612373125 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612373125 + Total energy in the final basis set = -155.4612373125 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237312 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.078259 0.078259 + 0.083305 0.083305 0.083409 0.083409 0.104042 0.104042 + 0.121349 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.219528 0.219528 0.270109 0.283738 0.283738 0.350604 + 0.350604 0.350632 0.350632 0.352549 0.352549 0.352709 + 0.352709 0.352748 0.352748 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03460086 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03177795 + Step Taken. Stepsize is 0.253370 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867953 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25323667 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.582876 1.557555 + C ( 4) 3.803207 2.582876 1.541676 + H ( 5) 1.086202 2.175812 3.522323 4.637243 + H ( 6) 1.086034 2.177846 2.817515 4.262850 1.760090 + H ( 7) 1.086069 2.177423 2.855832 3.854000 1.760227 1.759328 + H ( 8) 2.077532 1.087851 2.178941 3.238286 2.400345 2.411698 + H ( 9) 2.227099 1.087869 2.175003 2.550623 2.559585 3.111219 + H ( 10) 2.550623 2.175003 1.087869 2.227099 3.622077 2.555853 + H ( 11) 3.238286 2.178941 1.087851 2.077532 4.110687 3.206393 + H ( 12) 3.854000 2.855832 2.177423 1.086069 4.625292 4.493961 + H ( 13) 4.637243 3.522323 2.175812 1.086202 5.557880 4.933692 + H ( 14) 4.262850 2.817515 2.177846 1.086034 4.933692 4.789043 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003677 + H ( 9) 2.603812 1.747674 + H ( 10) 2.551463 2.891740 2.907189 + H ( 11) 3.726136 2.289054 2.891740 1.747674 + H ( 12) 3.645272 3.726136 2.551463 2.603812 3.003677 + H ( 13) 4.625292 4.110687 3.622077 2.559585 2.400345 1.760227 + H ( 14) 4.493961 3.206393 2.555853 3.111219 2.411698 1.759328 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329375404 1.82e-01 + 2 -155.4319065902 1.09e-02 + 3 -155.4550289912 2.82e-03 + 4 -155.4565176923 3.30e-04 + 5 -155.4565370343 1.85e-05 + 6 -155.4565371035 3.39e-06 + 7 -155.4565371055 4.16e-07 + 8 -155.4565371056 6.74e-08 + 9 -155.4565371056 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4565371056 + Total energy in the final basis set = -155.4565371056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0362 -11.0320 -11.0320 -1.0250 -0.9431 -0.8280 -0.7571 + -0.6002 -0.5698 -0.5514 -0.5251 -0.4851 -0.4704 -0.4392 -0.4155 + -0.4138 + -- Virtual -- + 0.5949 0.6040 0.6514 0.6765 0.6812 0.7169 0.7424 0.7509 + 0.7722 0.7908 0.7936 0.8358 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176353 + 2 C -0.097916 + 3 C -0.097916 + 4 C -0.176353 + 5 H 0.057127 + 6 H 0.057874 + 7 H 0.054182 + 8 H 0.050691 + 9 H 0.054396 + 10 H 0.054396 + 11 H 0.050691 + 12 H 0.054182 + 13 H 0.057127 + 14 H 0.057874 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0745 + Tot 0.0745 + Quadrupole Moments (Debye-Ang) + XX -26.9714 XY -0.1969 YY -26.7664 + XZ 0.0000 YZ 0.0000 ZZ -26.7401 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.3356 XYZ 0.5611 + YYZ 0.0541 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.0271 + Hexadecapole Moments (Debye-Ang^3) + XXXX -307.4349 XXXY -72.5404 XXYY -81.7602 + XYYY -73.1646 YYYY -158.4127 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.0401 XYZZ -23.8908 YYZZ -37.0139 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.7260 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002573 -0.0003442 0.0003442 -0.0002573 0.0000282 0.0012657 + 2 0.0061374 -0.0096999 0.0096995 -0.0061371 -0.0000445 0.0016668 + 3 0.0157290 -0.0192590 -0.0192592 0.0157291 -0.0000301 -0.0010530 + 7 8 9 10 11 12 + 1 -0.0013489 0.0061735 -0.0064651 0.0064651 -0.0061735 0.0013489 + 2 -0.0019983 0.0100080 -0.0061916 0.0061917 -0.0100080 0.0019983 + 3 0.0006663 -0.0026758 0.0066227 0.0066226 -0.0026756 0.0006662 + 13 14 + 1 -0.0000282 -0.0012657 + 2 0.0000445 -0.0016668 + 3 -0.0000301 -0.0010530 + Max gradient component = 1.926E-02 + RMS gradient = 7.008E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456537106 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.517 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932965 0.045000 0.061851 0.078259 0.078302 0.083305 + 0.083306 0.083850 0.104042 0.104042 0.148286 0.160000 + 0.186458 0.219690 0.270144 0.283738 0.283956 0.350604 + 0.350616 0.350632 0.351283 0.352549 0.352550 0.352709 + 0.352731 0.352748 0.353025 1.082259 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055211 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00406506 + Step Taken. Stepsize is 0.167970 + + Maximum Tolerance Cnvgd? + Gradient 0.026505 0.000300 NO + Displacement 0.127403 0.001200 NO + Energy change 0.004700 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179955 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.17287067 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542674 + C ( 3) 2.583822 1.558009 + C ( 4) 3.808034 2.583822 1.542674 + H ( 5) 1.086169 2.176596 3.523020 4.642990 + H ( 6) 1.085503 2.166273 2.803054 4.252910 1.761143 + H ( 7) 1.086687 2.191201 2.872175 3.880063 1.758865 1.759288 + H ( 8) 2.105491 1.089022 2.164301 3.210955 2.430655 2.427204 + H ( 9) 2.203732 1.086812 2.192893 2.579846 2.532122 3.085618 + H ( 10) 2.579846 2.192893 1.086812 2.203732 3.650631 2.583179 + H ( 11) 3.210955 2.164301 1.089022 2.105491 4.081395 3.152154 + H ( 12) 3.880063 2.872175 2.191201 1.086687 4.653037 4.509059 + H ( 13) 4.642990 3.523020 2.176596 1.086169 5.563802 4.924093 + H ( 14) 4.252910 2.803054 2.166273 1.085503 4.924093 4.760872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033967 + H ( 9) 2.593067 1.745377 + H ( 10) 2.582571 2.912899 2.918553 + H ( 11) 3.717494 2.248512 2.912899 1.745377 + H ( 12) 3.695150 3.717494 2.582571 2.593067 3.033967 + H ( 13) 4.653037 4.081395 3.650631 2.532122 2.430655 1.758865 + H ( 14) 4.509059 3.152154 2.583179 3.085618 2.427204 1.759288 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276558593 1.81e-01 + 2 -155.4344741882 1.09e-02 + 3 -155.4576062474 2.83e-03 + 4 -155.4590963236 3.35e-04 + 5 -155.4591161471 1.85e-05 + 6 -155.4591162156 3.41e-06 + 7 -155.4591162176 3.74e-07 + 8 -155.4591162177 5.65e-08 + 9 -155.4591162177 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4591162177 + Total energy in the final basis set = -155.4591162177 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0246 -0.9426 -0.8283 -0.7574 + -0.5995 -0.5680 -0.5529 -0.5238 -0.4825 -0.4742 -0.4372 -0.4185 + -0.4140 + -- Virtual -- + 0.6029 0.6044 0.6411 0.6811 0.6842 0.7135 0.7439 0.7489 + 0.7701 0.7923 0.7926 0.8310 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176499 + 2 C -0.097134 + 3 C -0.097134 + 4 C -0.176499 + 5 H 0.056953 + 6 H 0.057121 + 7 H 0.054990 + 8 H 0.050769 + 9 H 0.053799 + 10 H 0.053799 + 11 H 0.050769 + 12 H 0.054990 + 13 H 0.056953 + 14 H 0.057121 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0698 + Tot 0.0698 + Quadrupole Moments (Debye-Ang) + XX -26.9935 XY -0.2581 YY -26.8569 + XZ 0.0000 YZ 0.0000 ZZ -26.6431 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.1681 XYZ 0.4442 + YYZ -0.0162 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.4818 XXXY -72.7357 XXYY -82.0047 + XYYY -73.3965 YYYY -158.9539 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1352 XYZZ -23.8218 YYZZ -36.7551 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4861 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002055 -0.0009045 0.0009045 -0.0002055 -0.0000363 -0.0002625 + 2 0.0037723 -0.0098757 0.0098755 -0.0037722 -0.0001559 -0.0002824 + 3 0.0080723 -0.0133099 -0.0133101 0.0080724 -0.0003317 -0.0000590 + 7 8 9 10 11 12 + 1 0.0003528 0.0023765 -0.0018861 0.0018861 -0.0023765 -0.0003528 + 2 0.0002444 0.0065715 -0.0033545 0.0033546 -0.0065715 -0.0002444 + 3 -0.0002979 0.0002731 0.0056531 0.0056530 0.0002732 -0.0002979 + 13 14 + 1 0.0000363 0.0002625 + 2 0.0001559 0.0002824 + 3 -0.0003317 -0.0000590 + Max gradient component = 1.331E-02 + RMS gradient = 4.635E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459116218 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913158 0.031763 0.045000 0.078279 0.083305 0.083306 + 0.084164 0.104033 0.104042 0.130790 0.159997 0.160000 + 0.208752 0.231765 0.270676 0.286294 0.350604 0.350615 + 0.352021 0.352549 0.352550 0.352732 0.358849 1.114794 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000026 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00338026 + Calculated Step too Large. Step scaled by 0.985863 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008687 0.000300 NO + Displacement 0.201530 0.001200 NO + Energy change -0.002579 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.246826 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.16245173 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541547 + C ( 3) 2.587837 1.556796 + C ( 4) 3.814208 2.587837 1.541547 + H ( 5) 1.086246 2.176268 3.526128 4.644761 + H ( 6) 1.086089 2.170115 2.823084 4.272890 1.759188 + H ( 7) 1.085973 2.183863 2.861566 3.874909 1.761378 1.759457 + H ( 8) 2.142299 1.088138 2.158078 3.182432 2.471087 2.479337 + H ( 9) 2.166206 1.087427 2.195721 2.597662 2.491115 3.063338 + H ( 10) 2.597662 2.195721 1.087427 2.166206 3.666573 2.643311 + H ( 11) 3.182432 2.158078 1.088138 2.142299 4.062110 3.121623 + H ( 12) 3.874909 2.861566 2.183863 1.085973 4.637375 4.520227 + H ( 13) 4.644761 3.526128 2.176268 1.086246 5.563197 4.942553 + H ( 14) 4.272890 2.823084 2.170115 1.086089 4.942553 4.787985 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056354 + H ( 9) 2.538670 1.743978 + H ( 10) 2.562911 2.945996 2.886374 + H ( 11) 3.674625 2.244958 2.945996 1.743978 + H ( 12) 3.684406 3.674625 2.562911 2.538670 3.056354 + H ( 13) 4.637375 4.062110 3.666573 2.491115 2.471087 1.761378 + H ( 14) 4.520227 3.121623 2.643311 3.063338 2.479337 1.759457 + H ( 13) + H ( 14) 1.759188 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3312959094 1.82e-01 + 2 -155.4366558663 1.09e-02 + 3 -155.4598000553 2.83e-03 + 4 -155.4612882027 3.35e-04 + 5 -155.4613080640 1.85e-05 + 6 -155.4613081325 3.41e-06 + 7 -155.4613081345 3.65e-07 + 8 -155.4613081345 5.48e-08 + 9 -155.4613081345 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4613081345 + Total energy in the final basis set = -155.4613081345 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0247 -0.9427 -0.8287 -0.7574 + -0.6014 -0.5636 -0.5537 -0.5256 -0.4810 -0.4767 -0.4328 -0.4239 + -0.4140 + -- Virtual -- + 0.5998 0.6115 0.6366 0.6822 0.6900 0.7160 0.7451 0.7489 + 0.7718 0.7904 0.7939 0.8217 0.8471 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176726 + 2 C -0.096781 + 3 C -0.096781 + 4 C -0.176726 + 5 H 0.057164 + 6 H 0.056317 + 7 H 0.056117 + 8 H 0.051399 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.051399 + 12 H 0.056117 + 13 H 0.057164 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0426 + Tot 0.0426 + Quadrupole Moments (Debye-Ang) + XX -26.9847 XY -0.2832 YY -26.9602 + XZ 0.0000 YZ 0.0000 ZZ -26.5591 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1060 XYZ 0.3883 + YYZ -0.1574 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2617 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.5836 XXXY -73.1475 XXYY -82.1369 + XYYY -73.5583 YYYY -159.7690 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1855 XYZZ -24.0837 YYZZ -36.6441 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.3887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007064 -0.0008927 0.0008927 -0.0007064 0.0001306 -0.0002863 + 2 -0.0003667 -0.0028145 0.0028144 0.0003667 0.0002171 -0.0004683 + 3 -0.0000569 -0.0042728 -0.0042729 -0.0000569 0.0001994 0.0005494 + 7 8 9 10 11 12 + 1 0.0001946 -0.0011567 0.0015855 -0.0015855 0.0011567 -0.0001946 + 2 0.0004702 0.0022845 -0.0008539 0.0008540 -0.0022845 -0.0004702 + 3 0.0001113 0.0007573 0.0027124 0.0027123 0.0007573 0.0001113 + 13 14 + 1 -0.0001306 0.0002863 + 2 -0.0002171 0.0004683 + 3 0.0001994 0.0005494 + Max gradient component = 4.273E-03 + RMS gradient = 1.485E-03 + Gradient time: CPU 1.64 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461308135 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873036 0.019809 0.045007 0.078432 0.083327 0.084192 + 0.104026 0.144716 0.160000 0.160433 0.222585 0.235026 + 0.270952 0.286325 0.350604 0.350632 0.350684 0.352081 + 0.352549 0.352563 0.352709 0.352737 0.352748 0.358747 + 1.186805 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001574 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108160 + Step Taken. Stepsize is 0.213046 + + Maximum Tolerance Cnvgd? + Gradient 0.006385 0.000300 NO + Displacement 0.112644 0.001200 NO + Energy change -0.002192 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210313 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27063902 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541692 + C ( 3) 2.581150 1.555301 + C ( 4) 3.804989 2.581150 1.541692 + H ( 5) 1.086038 2.174511 3.519831 4.628841 + H ( 6) 1.086085 2.176755 2.833162 4.281450 1.759377 + H ( 7) 1.086168 2.180168 2.839327 3.853038 1.761014 1.758928 + H ( 8) 2.162255 1.088314 2.169208 3.168975 2.489762 2.514740 + H ( 9) 2.151059 1.087876 2.183903 2.577299 2.474929 3.057480 + H ( 10) 2.577299 2.183903 1.087876 2.151059 3.643766 2.662500 + H ( 11) 3.168975 2.169208 1.088314 2.162255 4.062703 3.110986 + H ( 12) 3.853038 2.839327 2.180168 1.086168 4.598356 4.519771 + H ( 13) 4.628841 3.519831 2.174511 1.086038 5.543582 4.948570 + H ( 14) 4.281450 2.833162 2.176755 1.086085 4.948570 4.806029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068234 + H ( 9) 2.509822 1.745201 + H ( 10) 2.507513 2.968853 2.836981 + H ( 11) 3.639088 2.288093 2.968853 1.745201 + H ( 12) 3.656701 3.639088 2.507513 2.509822 3.068234 + H ( 13) 4.598356 4.062703 3.643766 2.474929 2.489762 1.761014 + H ( 14) 4.519771 3.110986 2.662500 3.057480 2.514740 1.758928 + H ( 13) + H ( 14) 1.759377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319413935 1.82e-01 + 2 -155.4373178573 1.09e-02 + 3 -155.4604564294 2.83e-03 + 4 -155.4619434497 3.33e-04 + 5 -155.4619630777 1.84e-05 + 6 -155.4619631457 3.37e-06 + 7 -155.4619631477 3.70e-07 + 8 -155.4619631477 5.74e-08 + 9 -155.4619631477 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.36s wall 0.00s + SCF energy in the final basis set = -155.4619631477 + Total energy in the final basis set = -155.4619631477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0251 -0.9423 -0.8284 -0.7578 + -0.6029 -0.5611 -0.5537 -0.5260 -0.4814 -0.4767 -0.4309 -0.4271 + -0.4132 + -- Virtual -- + 0.5990 0.6140 0.6366 0.6812 0.6909 0.7192 0.7454 0.7502 + 0.7724 0.7876 0.7929 0.8183 0.8475 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176720 + 2 C -0.096513 + 3 C -0.096513 + 4 C -0.176720 + 5 H 0.057011 + 6 H 0.056088 + 7 H 0.056363 + 8 H 0.051857 + 9 H 0.051914 + 10 H 0.051914 + 11 H 0.051857 + 12 H 0.056363 + 13 H 0.057011 + 14 H 0.056088 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0218 + Tot 0.0218 + Quadrupole Moments (Debye-Ang) + XX -27.0086 XY -0.2919 YY -26.9909 + XZ 0.0000 YZ 0.0000 ZZ -26.5259 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3023 XYZ 0.3477 + YYZ -0.2952 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4643 XXXY -72.9833 XXYY -81.8726 + XYYY -73.0664 YYYY -160.4145 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7355 XYZZ -24.1361 YYZZ -36.5972 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004194 -0.0002130 0.0002130 0.0004194 -0.0001892 -0.0000840 + 2 -0.0008809 -0.0001062 0.0001062 0.0008809 -0.0001408 -0.0002756 + 3 -0.0026114 0.0008755 0.0008755 -0.0026114 0.0001761 0.0001760 + 7 8 9 10 11 12 + 1 0.0001754 -0.0010903 0.0012703 -0.0012703 0.0010903 -0.0001754 + 2 0.0006914 -0.0000835 -0.0000197 0.0000197 0.0000835 -0.0006914 + 3 -0.0001862 0.0007625 0.0008075 0.0008075 0.0007625 -0.0001862 + 13 14 + 1 0.0001892 0.0000840 + 2 0.0001408 0.0002756 + 3 0.0001761 0.0001760 + Max gradient component = 2.611E-03 + RMS gradient = 7.983E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461963148 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838127 0.017008 0.045053 0.078337 0.083388 0.083409 + 0.084017 0.104208 0.141136 0.160001 0.162168 0.212506 + 0.234503 0.271527 0.286037 0.350893 0.352013 0.352643 + 0.352854 0.358369 1.242527 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001089 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017759 + Step Taken. Stepsize is 0.071593 + + Maximum Tolerance Cnvgd? + Gradient 0.005470 0.000300 NO + Displacement 0.037455 0.001200 NO + Energy change -0.000655 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076858 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25608969 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541658 + C ( 3) 2.583222 1.556341 + C ( 4) 3.807546 2.583222 1.541658 + H ( 5) 1.086308 2.176981 3.523362 4.630721 + H ( 6) 1.086171 2.178780 2.841292 4.289493 1.759891 + H ( 7) 1.085821 2.175162 2.831848 3.847047 1.760279 1.759565 + H ( 8) 2.163384 1.087828 2.177620 3.172623 2.492767 2.521647 + H ( 9) 2.147144 1.087953 2.176616 2.570119 2.474932 3.056233 + H ( 10) 2.570119 2.176616 1.087953 2.147144 3.635881 2.669765 + H ( 11) 3.172623 2.177620 1.087828 2.163384 4.073494 3.117579 + H ( 12) 3.847047 2.831848 2.175162 1.085821 4.587925 4.520244 + H ( 13) 4.630721 3.523362 2.176981 1.086308 5.545218 4.958160 + H ( 14) 4.289493 2.841292 2.178780 1.086171 4.958160 4.816959 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.496428 1.746411 + H ( 10) 2.485301 2.975253 2.813214 + H ( 11) 3.629934 2.313706 2.975253 1.746411 + H ( 12) 3.644825 3.629934 2.485301 2.496428 3.065187 + H ( 13) 4.587925 4.073494 3.635881 2.474932 2.492767 1.760279 + H ( 14) 4.520244 3.117579 2.669765 3.056233 2.521647 1.759565 + H ( 13) + H ( 14) 1.759891 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3314567591 1.82e-01 + 2 -155.4373953347 1.09e-02 + 3 -155.4605430876 2.83e-03 + 4 -155.4620306500 3.31e-04 + 5 -155.4620501044 1.84e-05 + 6 -155.4620501722 3.37e-06 + 7 -155.4620501742 3.63e-07 + 8 -155.4620501742 5.51e-08 + 9 -155.4620501742 6.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4620501742 + Total energy in the final basis set = -155.4620501742 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0251 -0.9424 -0.8281 -0.7579 + -0.6037 -0.5607 -0.5533 -0.5267 -0.4812 -0.4762 -0.4295 -0.4280 + -0.4142 + -- Virtual -- + 0.5963 0.6149 0.6387 0.6819 0.6908 0.7199 0.7453 0.7507 + 0.7726 0.7862 0.7920 0.8177 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176737 + 2 C -0.096598 + 3 C -0.096598 + 4 C -0.176737 + 5 H 0.057097 + 6 H 0.056094 + 7 H 0.056320 + 8 H 0.052054 + 9 H 0.051770 + 10 H 0.051770 + 11 H 0.052054 + 12 H 0.056320 + 13 H 0.057097 + 14 H 0.056094 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0135 + Tot 0.0135 + Quadrupole Moments (Debye-Ang) + XX -26.9918 XY -0.2817 YY -27.0078 + XZ 0.0000 YZ 0.0000 ZZ -26.5273 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3633 XYZ 0.3502 + YYZ -0.3310 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8568 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4425 XXXY -73.0683 XXYY -81.9317 + XYYY -73.1584 YYYY -160.6919 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7106 XYZZ -24.2514 YYZZ -36.6097 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5427 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000924 0.0005026 -0.0005026 -0.0000924 0.0001638 -0.0000222 + 2 -0.0011071 0.0015187 -0.0015186 0.0011070 0.0001507 -0.0001847 + 3 -0.0024880 0.0022292 0.0022292 -0.0024880 -0.0001421 0.0002070 + 7 8 9 10 11 12 + 1 -0.0000189 -0.0002986 0.0003854 -0.0003854 0.0002986 0.0000189 + 2 0.0000185 -0.0000433 0.0002819 -0.0002819 0.0000433 -0.0000185 + 3 0.0000822 0.0000792 0.0000326 0.0000326 0.0000792 0.0000822 + 13 14 + 1 -0.0001638 0.0000222 + 2 -0.0001507 0.0001847 + 3 -0.0001421 0.0002070 + Max gradient component = 2.488E-03 + RMS gradient = 8.573E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462050174 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017906 0.044797 0.078250 0.083446 0.083832 0.104710 + 0.130912 0.160042 0.169479 0.194889 0.240548 0.281746 + 0.285878 0.351167 0.351831 0.352679 0.353620 0.359737 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001422 + Step Taken. Stepsize is 0.010763 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.006799 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015502 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29773325 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541595 + C ( 3) 2.581007 1.555053 + C ( 4) 3.804862 2.581007 1.541595 + H ( 5) 1.086127 2.175152 3.520138 4.626526 + H ( 6) 1.086202 2.180319 2.840881 4.288715 1.760022 + H ( 7) 1.085926 2.175281 2.830091 3.844443 1.760359 1.759245 + H ( 8) 2.162875 1.087852 2.178106 3.172025 2.489701 2.523488 + H ( 9) 2.148731 1.088154 2.173995 2.564844 2.475385 3.058580 + H ( 10) 2.564844 2.173995 1.088154 2.148731 3.630201 2.665887 + H ( 11) 3.172025 2.178106 1.087852 2.162875 4.072248 3.118827 + H ( 12) 3.844443 2.830091 2.175281 1.085926 4.583734 4.519176 + H ( 13) 4.626526 3.520138 2.175152 1.086127 5.539983 4.955530 + H ( 14) 4.288715 2.840881 2.180319 1.086202 4.955530 4.818360 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064955 + H ( 9) 2.497257 1.746580 + H ( 10) 2.480339 2.974357 2.809619 + H ( 11) 3.629306 2.316816 2.974357 1.746580 + H ( 12) 3.641952 3.629306 2.480339 2.497257 3.064955 + H ( 13) 4.583734 4.072248 3.630201 2.475385 2.489701 1.760359 + H ( 14) 4.519176 3.118827 2.665887 3.058580 2.523488 1.759245 + H ( 13) + H ( 14) 1.760022 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331706529 1.82e-01 + 2 -155.4374118341 1.09e-02 + 3 -155.4605503011 2.83e-03 + 4 -155.4620367501 3.31e-04 + 5 -155.4620561852 1.83e-05 + 6 -155.4620562527 3.36e-06 + 7 -155.4620562547 3.62e-07 + 8 -155.4620562547 5.49e-08 + 9 -155.4620562547 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 0.00s + SCF energy in the final basis set = -155.4620562547 + Total energy in the final basis set = -155.4620562547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8282 -0.7579 + -0.6038 -0.5607 -0.5533 -0.5265 -0.4816 -0.4760 -0.4298 -0.4279 + -0.4141 + -- Virtual -- + 0.5972 0.6144 0.6392 0.6814 0.6903 0.7204 0.7452 0.7509 + 0.7728 0.7864 0.7920 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176740 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176740 + 5 H 0.057063 + 6 H 0.056146 + 7 H 0.056261 + 8 H 0.052056 + 9 H 0.051790 + 10 H 0.051790 + 11 H 0.052056 + 12 H 0.056261 + 13 H 0.057063 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -27.0021 XY -0.2824 YY -26.9984 + XZ 0.0000 YZ 0.0000 ZZ -26.5305 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3536 XYZ 0.3519 + YYZ -0.3373 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -305.9845 XXXY -73.0272 XXYY -81.8531 + XYYY -73.0402 YYYY -160.6723 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6130 XYZZ -24.2293 YYZZ -36.6236 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002260 0.0000586 -0.0000586 0.0002260 -0.0000747 0.0000767 + 2 -0.0007719 0.0015091 -0.0015091 0.0007719 -0.0000967 0.0000351 + 3 -0.0020799 0.0020579 0.0020579 -0.0020799 -0.0000430 0.0000178 + 7 8 9 10 11 12 + 1 -0.0000681 -0.0001216 0.0000012 -0.0000012 0.0001216 0.0000681 + 2 0.0000906 -0.0000108 -0.0000730 0.0000730 0.0000108 -0.0000906 + 3 0.0000123 0.0000456 -0.0000107 -0.0000107 0.0000456 0.0000123 + 13 14 + 1 0.0000747 -0.0000767 + 2 0.0000967 -0.0000351 + 3 -0.0000430 0.0000178 + Max gradient component = 2.080E-03 + RMS gradient = 7.416E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462056255 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018168 0.036293 0.078453 0.083636 0.083835 0.105454 + 0.129557 0.160058 0.175474 0.197719 0.242576 0.285242 + 0.334271 0.351344 0.352043 0.352681 0.358132 0.393599 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000250 + Step Taken. Stepsize is 0.006637 + + Maximum Tolerance Cnvgd? + Gradient 0.000505 0.000300 NO + Displacement 0.005400 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28175714 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541579 + C ( 3) 2.581833 1.555593 + C ( 4) 3.805811 2.581833 1.541579 + H ( 5) 1.086163 2.175412 3.521094 4.628033 + H ( 6) 1.086169 2.180106 2.840815 4.288685 1.759997 + H ( 7) 1.085922 2.175236 2.831529 3.845772 1.760302 1.759286 + H ( 8) 2.162137 1.087862 2.178761 3.173333 2.488644 2.522911 + H ( 9) 2.148838 1.088099 2.174566 2.566037 2.476140 3.058497 + H ( 10) 2.566037 2.174566 1.088099 2.148838 3.631582 2.665515 + H ( 11) 3.173333 2.178761 1.087862 2.162137 4.073250 3.119728 + H ( 12) 3.845772 2.831529 2.175236 1.085922 4.586260 4.519234 + H ( 13) 4.628033 3.521094 2.175412 1.086163 5.541851 4.955844 + H ( 14) 4.288685 2.840815 2.180106 1.086169 4.955844 4.817949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064385 + H ( 9) 2.497078 1.746467 + H ( 10) 2.482860 2.974606 2.810729 + H ( 11) 3.631347 2.317578 2.974606 1.746467 + H ( 12) 3.643145 3.631347 2.482860 2.497078 3.064385 + H ( 13) 4.586260 4.073250 3.631582 2.476140 2.488644 1.760302 + H ( 14) 4.519234 3.119728 2.665515 3.058497 2.522911 1.759286 + H ( 13) + H ( 14) 1.759997 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325262280 1.82e-01 + 2 -155.4374097886 1.09e-02 + 3 -155.4605516611 2.83e-03 + 4 -155.4620385122 3.31e-04 + 5 -155.4620579618 1.83e-05 + 6 -155.4620580294 3.36e-06 + 7 -155.4620580314 3.62e-07 + 8 -155.4620580314 5.48e-08 + 9 -155.4620580314 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620580314 + Total energy in the final basis set = -155.4620580314 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6038 -0.5607 -0.5533 -0.5266 -0.4816 -0.4759 -0.4298 -0.4278 + -0.4142 + -- Virtual -- + 0.5971 0.6144 0.6392 0.6815 0.6902 0.7203 0.7452 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176753 + 5 H 0.057073 + 6 H 0.056157 + 7 H 0.056247 + 8 H 0.052045 + 9 H 0.051807 + 10 H 0.051807 + 11 H 0.052045 + 12 H 0.056247 + 13 H 0.057073 + 14 H 0.056157 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0136 + Tot 0.0136 + Quadrupole Moments (Debye-Ang) + XX -26.9977 XY -0.2821 YY -26.9992 + XZ 0.0000 YZ 0.0000 ZZ -26.5321 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3473 XYZ 0.3518 + YYZ -0.3348 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.1772 XXXY -73.0465 XXYY -81.8866 + XYYY -73.0790 YYYY -160.6551 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6468 XYZZ -24.2380 YYZZ -36.6276 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001344 0.0002683 -0.0002683 0.0001344 -0.0000268 0.0000714 + 2 -0.0007978 0.0014601 -0.0014601 0.0007978 -0.0000499 -0.0000021 + 3 -0.0019510 0.0019167 0.0019167 -0.0019510 -0.0000652 0.0000188 + 7 8 9 10 11 12 + 1 -0.0000642 -0.0000063 0.0000264 -0.0000264 0.0000063 0.0000642 + 2 0.0000519 0.0000512 -0.0000375 0.0000375 -0.0000512 -0.0000519 + 3 0.0000163 0.0000176 0.0000468 0.0000468 0.0000176 0.0000163 + 13 14 + 1 0.0000268 -0.0000714 + 2 0.0000499 0.0000021 + 3 -0.0000652 0.0000188 + Max gradient component = 1.951E-03 + RMS gradient = 7.026E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462058031 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013974 0.020574 0.078902 0.083494 0.083847 0.111470 + 0.131789 0.160166 0.172183 0.196081 0.241215 0.285391 + 0.346837 0.351555 0.352042 0.352682 0.358483 0.481330 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000278 + Step Taken. Stepsize is 0.013262 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.009263 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016149 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27432519 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582305 1.555753 + C ( 4) 3.806433 2.582305 1.541569 + H ( 5) 1.086215 2.175788 3.521757 4.629682 + H ( 6) 1.086161 2.179811 2.839541 4.287487 1.759988 + H ( 7) 1.085893 2.175146 2.833427 3.847163 1.760231 1.759384 + H ( 8) 2.161638 1.087853 2.178867 3.174020 2.487402 2.523122 + H ( 9) 2.148920 1.088065 2.174775 2.566764 2.477701 3.058370 + H ( 10) 2.566764 2.174775 1.088065 2.148920 3.632661 2.663327 + H ( 11) 3.174020 2.178867 1.087853 2.161638 4.073219 3.119269 + H ( 12) 3.847163 2.833427 2.175146 1.085893 4.589998 4.518203 + H ( 13) 4.629682 3.521757 2.175788 1.086215 5.544167 4.955139 + H ( 14) 4.287487 2.839541 2.179811 1.086161 4.955139 4.816210 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063914 + H ( 9) 2.496099 1.746427 + H ( 10) 2.486128 2.974464 2.811380 + H ( 11) 3.633831 2.317468 2.974464 1.746427 + H ( 12) 3.644150 3.633831 2.486128 2.496099 3.063914 + H ( 13) 4.589998 4.073219 3.632661 2.477701 2.487402 1.760231 + H ( 14) 4.518203 3.119269 2.663327 3.058370 2.523122 1.759384 + H ( 13) + H ( 14) 1.759988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323584233 1.82e-01 + 2 -155.4374096535 1.09e-02 + 3 -155.4605536964 2.83e-03 + 4 -155.4620406885 3.31e-04 + 5 -155.4620601538 1.83e-05 + 6 -155.4620602215 3.37e-06 + 7 -155.4620602235 3.61e-07 + 8 -155.4620602236 5.46e-08 + 9 -155.4620602236 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4620602236 + Total energy in the final basis set = -155.4620602236 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4759 -0.4298 -0.4278 + -0.4143 + -- Virtual -- + 0.5969 0.6145 0.6392 0.6816 0.6902 0.7201 0.7453 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096585 + 3 C -0.096585 + 4 C -0.176753 + 5 H 0.057079 + 6 H 0.056161 + 7 H 0.056242 + 8 H 0.052039 + 9 H 0.051818 + 10 H 0.051818 + 11 H 0.052039 + 12 H 0.056242 + 13 H 0.057079 + 14 H 0.056161 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0138 + Tot 0.0138 + Quadrupole Moments (Debye-Ang) + XX -26.9951 XY -0.2812 YY -27.0002 + XZ 0.0000 YZ 0.0000 ZZ -26.5328 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3398 XYZ 0.3498 + YYZ -0.3320 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3130 XXXY -73.0396 XXYY -81.9080 + XYYY -73.1060 YYYY -160.6020 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6728 XYZZ -24.2420 YYZZ -36.6317 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5276 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000732 0.0002656 -0.0002656 0.0000732 0.0000384 0.0000519 + 2 -0.0008314 0.0014908 -0.0014907 0.0008314 0.0000068 -0.0000321 + 3 -0.0019031 0.0018410 0.0018411 -0.0019031 -0.0000835 0.0000431 + 7 8 9 10 11 12 + 1 -0.0000424 0.0000474 0.0000277 -0.0000277 -0.0000474 0.0000424 + 2 -0.0000001 0.0001020 -0.0000110 0.0000110 -0.0001020 0.0000001 + 3 0.0000338 -0.0000040 0.0000727 0.0000727 -0.0000040 0.0000338 + 13 14 + 1 -0.0000384 -0.0000519 + 2 -0.0000068 0.0000321 + 3 -0.0000835 0.0000431 + Max gradient component = 1.903E-03 + RMS gradient = 6.913E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462060224 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004584 0.020406 0.078926 0.083351 0.083831 0.111397 + 0.127680 0.160153 0.178963 0.193796 0.257618 0.285382 + 0.346455 0.351683 0.352061 0.352733 0.359256 0.587179 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000510 + Step Taken. Stepsize is 0.031952 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.019335 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26862866 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.582579 1.556000 + C ( 4) 3.806707 2.582579 1.541553 + H ( 5) 1.086230 2.175965 3.522155 4.631822 + H ( 6) 1.086153 2.179637 2.836208 4.284132 1.759960 + H ( 7) 1.085888 2.175083 2.837013 3.849157 1.760222 1.759444 + H ( 8) 2.161416 1.087844 2.179098 3.174414 2.484678 2.525456 + H ( 9) 2.148893 1.088048 2.175122 2.567293 2.480574 3.058284 + H ( 10) 2.567293 2.175122 1.088048 2.148893 3.633778 2.657795 + H ( 11) 3.174414 2.179098 1.087844 2.161416 4.071789 3.117147 + H ( 12) 3.849157 2.837013 2.175083 1.085888 4.596825 4.515099 + H ( 13) 4.631822 3.522155 2.175965 1.086230 5.547464 4.952342 + H ( 14) 4.284132 2.836208 2.179637 1.086153 4.952342 4.812245 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063592 + H ( 9) 2.493323 1.746377 + H ( 10) 2.492105 2.974645 2.811953 + H ( 11) 3.638322 2.317678 2.974645 1.746377 + H ( 12) 3.645193 3.638322 2.492105 2.493323 3.063592 + H ( 13) 4.596825 4.071789 3.633778 2.480574 2.484678 1.760222 + H ( 14) 4.515099 3.117147 2.657795 3.058284 2.525456 1.759444 + H ( 13) + H ( 14) 1.759960 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320874064 1.82e-01 + 2 -155.4374122683 1.09e-02 + 3 -155.4605570546 2.83e-03 + 4 -155.4620441520 3.31e-04 + 5 -155.4620636192 1.84e-05 + 6 -155.4620636870 3.37e-06 + 7 -155.4620636890 3.62e-07 + 8 -155.4620636890 5.46e-08 + 9 -155.4620636890 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 0.00s + SCF energy in the final basis set = -155.4620636890 + Total energy in the final basis set = -155.4620636890 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5969 0.6147 0.6391 0.6816 0.6901 0.7199 0.7454 0.7507 + 0.7727 0.7866 0.7919 0.8178 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176759 + 2 C -0.096581 + 3 C -0.096581 + 4 C -0.176759 + 5 H 0.057080 + 6 H 0.056163 + 7 H 0.056237 + 8 H 0.052034 + 9 H 0.051825 + 10 H 0.051825 + 11 H 0.052034 + 12 H 0.056237 + 13 H 0.057080 + 14 H 0.056163 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0137 + Tot 0.0137 + Quadrupole Moments (Debye-Ang) + XX -26.9937 XY -0.2813 YY -27.0008 + XZ 0.0000 YZ 0.0000 ZZ -26.5332 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3247 XYZ 0.3434 + YYZ -0.3305 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8888 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4573 XXXY -72.9926 XXYY -81.9264 + XYYY -73.1078 YYYY -160.4718 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6985 XYZZ -24.2387 YYZZ -36.6414 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000352 0.0003627 -0.0003627 0.0000352 0.0000612 0.0000222 + 2 -0.0008576 0.0014508 -0.0014508 0.0008576 0.0000450 -0.0000442 + 3 -0.0018790 0.0018273 0.0018273 -0.0018790 -0.0000617 0.0000403 + 7 8 9 10 11 12 + 1 -0.0000162 0.0001027 0.0000414 -0.0000414 -0.0001027 0.0000162 + 2 -0.0000412 0.0001100 0.0000143 -0.0000143 -0.0001100 0.0000412 + 3 0.0000260 -0.0000319 0.0000789 0.0000789 -0.0000319 0.0000260 + 13 14 + 1 -0.0000612 -0.0000222 + 2 -0.0000450 0.0000442 + 3 -0.0000617 0.0000403 + Max gradient component = 1.879E-03 + RMS gradient = 6.863E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462063689 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003019 0.020311 0.078932 0.083289 0.083834 0.111509 + 0.125898 0.160161 0.179005 0.193118 0.257002 0.285326 + 0.346812 0.351761 0.352102 0.352737 0.359269 0.585848 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.022942 + + Maximum Tolerance Cnvgd? + Gradient 0.000416 0.000300 NO + Displacement 0.014855 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024067 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27536711 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541588 + C ( 3) 2.582209 1.555737 + C ( 4) 3.806307 2.582209 1.541588 + H ( 5) 1.086223 2.175955 3.521764 4.632513 + H ( 6) 1.086158 2.179712 2.833598 4.281511 1.759962 + H ( 7) 1.085890 2.175125 2.838954 3.849945 1.760254 1.759398 + H ( 8) 2.161924 1.087850 2.178756 3.173706 2.483363 2.528041 + H ( 9) 2.148790 1.088061 2.174787 2.566690 2.482447 3.058279 + H ( 10) 2.566690 2.174787 1.088061 2.148790 3.633499 2.653492 + H ( 11) 3.173706 2.178756 1.087850 2.161924 4.069811 3.114706 + H ( 12) 3.849945 2.838954 2.175125 1.085890 4.600658 4.512646 + H ( 13) 4.632513 3.521764 2.175955 1.086223 5.548803 4.949908 + H ( 14) 4.281511 2.833598 2.179712 1.086158 4.949908 4.809457 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063874 + H ( 9) 2.491144 1.746449 + H ( 10) 2.494989 2.974540 2.811198 + H ( 11) 3.640460 2.317282 2.974540 1.746449 + H ( 12) 3.645397 3.640460 2.494989 2.491144 3.063874 + H ( 13) 4.600658 4.069811 3.633499 2.482447 2.483363 1.760254 + H ( 14) 4.512646 3.114706 2.653492 3.058279 2.528041 1.759398 + H ( 13) + H ( 14) 1.759962 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323189283 1.82e-01 + 2 -155.4374156587 1.09e-02 + 3 -155.4605588446 2.83e-03 + 4 -155.4620457467 3.31e-04 + 5 -155.4620652047 1.84e-05 + 6 -155.4620652724 3.37e-06 + 7 -155.4620652744 3.62e-07 + 8 -155.4620652744 5.46e-08 + 9 -155.4620652744 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 1.00s + SCF energy in the final basis set = -155.4620652744 + Total energy in the final basis set = -155.4620652744 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5971 0.6148 0.6390 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176756 + 2 C -0.096578 + 3 C -0.096578 + 4 C -0.176756 + 5 H 0.057075 + 6 H 0.056158 + 7 H 0.056245 + 8 H 0.052037 + 9 H 0.051819 + 10 H 0.051819 + 11 H 0.052037 + 12 H 0.056245 + 13 H 0.057075 + 14 H 0.056158 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -26.9961 XY -0.2813 YY -27.0005 + XZ 0.0000 YZ 0.0000 ZZ -26.5323 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3180 XYZ 0.3375 + YYZ -0.3321 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4311 XXXY -72.9441 XXYY -81.9178 + XYYY -73.0848 YYYY -160.3867 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6940 XYZZ -24.2318 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4899 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000686 0.0002559 -0.0002559 0.0000686 0.0000513 0.0000018 + 2 -0.0008434 0.0014746 -0.0014746 0.0008433 0.0000403 -0.0000306 + 3 -0.0019626 0.0019275 0.0019275 -0.0019626 -0.0000298 0.0000203 + 7 8 9 10 11 12 + 1 0.0000058 0.0000545 0.0000082 -0.0000082 -0.0000545 -0.0000058 + 2 -0.0000331 0.0000580 0.0000195 -0.0000195 -0.0000580 0.0000331 + 3 0.0000170 -0.0000120 0.0000396 0.0000396 -0.0000120 0.0000170 + 13 14 + 1 -0.0000513 -0.0000018 + 2 -0.0000403 0.0000306 + 3 -0.0000298 0.0000203 + Max gradient component = 1.963E-03 + RMS gradient = 7.084E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065274 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002999 0.019268 0.078843 0.083240 0.083833 0.109991 + 0.124367 0.160198 0.177922 0.193348 0.256173 0.285764 + 0.346394 0.351936 0.352251 0.352757 0.359261 0.472984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000054 + Step Taken. Stepsize is 0.006172 + + Maximum Tolerance Cnvgd? + Gradient 0.000234 0.000300 YES + Displacement 0.004565 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005715 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28302554 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522502 1.82e-01 + 2 -155.4374182793 1.09e-02 + 3 -155.4605593468 2.83e-03 + 4 -155.4620460612 3.31e-04 + 5 -155.4620655056 1.83e-05 + 6 -155.4620655734 3.36e-06 + 7 -155.4620655753 3.62e-07 + 8 -155.4620655754 5.48e-08 + 9 -155.4620655754 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 0.00s + SCF energy in the final basis set = -155.4620655754 + Total energy in the final basis set = -155.4620655754 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065575 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003314 0.018117 0.078788 0.083161 0.083840 0.106953 + 0.124614 0.160598 0.176460 0.193334 0.258393 0.287958 + 0.343142 0.351977 0.352405 0.352772 0.359077 0.410009 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001191 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.000926 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Final energy is -155.462065575377 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087844 +H 1 1.088096 2 106.764523 +C 1 1.541566 2 109.432820 3 -117.064977 0 +H 4 1.085908 1 110.556227 2 176.673650 0 +H 4 1.086175 1 110.916760 2 -63.311848 0 +H 4 1.086185 1 110.584802 2 56.767253 0 +C 1 1.555593 2 109.740314 3 118.484121 0 +H 8 1.087844 1 109.740314 2 19.782332 0 +H 8 1.088096 1 109.413745 2 136.615130 0 +C 8 1.541566 1 112.938956 2 -102.608843 0 +H 11 1.085908 8 110.556227 1 -60.763281 0 +H 11 1.086175 8 110.916760 1 59.251222 0 +H 11 1.086185 8 110.584802 1 179.330322 0 +$end + +PES scan, value: 135.0000 energy: -155.4620655754 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522366 1.82e-01 + 2 -155.4374182657 1.09e-02 + 3 -155.4605593331 2.83e-03 + 4 -155.4620460476 3.31e-04 + 5 -155.4620654920 1.83e-05 + 6 -155.4620655598 3.36e-06 + 7 -155.4620655617 3.62e-07 + 8 -155.4620655618 5.48e-08 + 9 -155.4620655618 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4620655618 + Total energy in the final basis set = -155.4620655618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065562 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053595 0.078289 0.083225 + 0.083225 0.083491 0.083491 0.103918 0.121249 0.132305 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219526 + 0.219527 0.271811 0.283806 0.283806 0.350337 0.350337 + 0.350630 0.350630 0.352572 0.352572 0.352585 0.352585 + 0.352899 0.352899 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03315920 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03319529 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253391 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.859732 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.12187237 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541594 + C ( 3) 2.579936 1.555486 + C ( 4) 3.884267 2.579936 1.541594 + H ( 5) 1.086179 2.175669 3.519199 4.700442 + H ( 6) 1.086173 2.179914 2.810531 4.303747 1.759978 + H ( 7) 1.085911 2.175194 2.857490 4.031695 1.760322 1.759323 + H ( 8) 2.085689 1.087852 2.179187 3.114859 2.400845 2.432944 + H ( 9) 2.222292 1.088099 2.170554 2.579350 2.562278 3.110078 + H ( 10) 2.579350 2.170554 1.088099 2.222292 3.643828 2.678327 + H ( 11) 3.114859 2.179187 1.087852 2.085689 4.012750 3.010352 + H ( 12) 4.031695 2.857490 2.175194 1.085911 4.774445 4.654223 + H ( 13) 4.700442 3.519199 2.175669 1.086179 5.607334 4.960968 + H ( 14) 4.303747 2.810531 2.179914 1.086173 4.960968 4.747542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008154 + H ( 9) 2.585940 1.748048 + H ( 10) 2.505100 2.971159 2.804521 + H ( 11) 3.600914 2.318430 2.971159 1.748048 + H ( 12) 3.956223 3.600914 2.505100 2.585940 3.008154 + H ( 13) 4.774445 4.012750 3.643828 2.562278 2.400845 1.760322 + H ( 14) 4.654223 3.010352 2.678327 3.110078 2.432944 1.759323 + H ( 13) + H ( 14) 1.759978 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344982672 1.82e-01 + 2 -155.4341136831 1.09e-02 + 3 -155.4572627890 2.82e-03 + 4 -155.4587495405 3.28e-04 + 5 -155.4587686136 1.85e-05 + 6 -155.4587686826 3.41e-06 + 7 -155.4587686846 4.01e-07 + 8 -155.4587686847 6.63e-08 + 9 -155.4587686847 7.37e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4587686847 + Total energy in the final basis set = -155.4587686847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0366 -11.0320 -11.0320 -1.0254 -0.9433 -0.8272 -0.7580 + -0.6043 -0.5608 -0.5530 -0.5291 -0.4861 -0.4691 -0.4356 -0.4191 + -0.4153 + -- Virtual -- + 0.5993 0.6025 0.6515 0.6798 0.6834 0.7218 0.7423 0.7500 + 0.7698 0.7925 0.7926 0.8264 0.8411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176891 + 2 C -0.097116 + 3 C -0.097116 + 4 C -0.176891 + 5 H 0.057312 + 6 H 0.057989 + 7 H 0.054387 + 8 H 0.050538 + 9 H 0.053781 + 10 H 0.053781 + 11 H 0.050538 + 12 H 0.054387 + 13 H 0.057312 + 14 H 0.057989 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0695 + Tot 0.0695 + Quadrupole Moments (Debye-Ang) + XX -26.9878 XY -0.2358 YY -26.8781 + XZ 0.0000 YZ 0.0000 ZZ -26.6334 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4701 XYZ 0.4553 + YYZ 0.0777 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.4644 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.5101 XXXY -76.1989 XXYY -84.3794 + XYYY -76.6754 YYYY -167.8377 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6522 XYZZ -24.9851 YYZZ -35.9116 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003548 0.0005600 -0.0005600 -0.0003548 0.0000855 0.0013407 + 2 0.0036176 -0.0057191 0.0057187 -0.0036173 0.0000055 0.0017897 + 3 0.0144435 -0.0185703 -0.0185704 0.0144436 0.0000122 -0.0008104 + 7 8 9 10 11 12 + 1 -0.0013703 0.0065153 -0.0064647 0.0064647 -0.0065153 0.0013703 + 2 -0.0021024 0.0098924 -0.0067808 0.0067810 -0.0098925 0.0021024 + 3 0.0004124 -0.0012145 0.0057271 0.0057270 -0.0012143 0.0004123 + 13 14 + 1 -0.0000855 -0.0013407 + 2 -0.0000055 -0.0017897 + 3 0.0000122 -0.0008103 + Max gradient component = 1.857E-02 + RMS gradient = 6.452E-03 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458768685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.518 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.931877 0.045000 0.061632 0.078290 0.083225 0.083282 + 0.083491 0.083865 0.103918 0.132305 0.147593 0.160000 + 0.185048 0.220290 0.271919 0.283878 0.350337 0.350416 + 0.351113 0.352572 0.352573 0.352585 0.352657 0.352899 + 0.353120 1.083361 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055356 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404181 + Step Taken. Stepsize is 0.168178 + + Maximum Tolerance Cnvgd? + Gradient 0.026535 0.000300 NO + Displacement 0.128099 0.001200 NO + Energy change 0.003297 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180616 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.11633852 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542190 + C ( 3) 2.577452 1.554354 + C ( 4) 3.883896 2.577452 1.542190 + H ( 5) 1.086097 2.175917 3.516700 4.700636 + H ( 6) 1.085624 2.167712 2.792061 4.286979 1.761162 + H ( 7) 1.086582 2.188992 2.870510 4.052260 1.758935 1.759267 + H ( 8) 2.113753 1.089036 2.162889 3.080885 2.431796 2.447849 + H ( 9) 2.199168 1.087205 2.187211 2.608590 2.535398 3.084454 + H ( 10) 2.608590 2.187211 1.087205 2.199168 3.671914 2.704370 + H ( 11) 3.080885 2.162889 1.089036 2.113753 3.977710 2.949013 + H ( 12) 4.052260 2.870510 2.188992 1.086582 4.796180 4.661347 + H ( 13) 4.700636 3.516700 2.175917 1.086097 5.607487 4.943891 + H ( 14) 4.286979 2.792061 2.167712 1.085624 4.943891 4.710509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038763 + H ( 9) 2.575637 1.746507 + H ( 10) 2.540989 2.986481 2.814292 + H ( 11) 3.582781 2.284647 2.986481 1.746507 + H ( 12) 4.001180 3.582781 2.540989 2.575637 3.038763 + H ( 13) 4.796180 3.977710 3.671914 2.535398 2.431796 1.758935 + H ( 14) 4.661347 2.949013 2.704370 3.084454 2.447849 1.759267 + H ( 13) + H ( 14) 1.761162 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323754250 1.82e-01 + 2 -155.4367012100 1.09e-02 + 3 -155.4598559529 2.83e-03 + 4 -155.4613424198 3.32e-04 + 5 -155.4613619374 1.84e-05 + 6 -155.4613620053 3.41e-06 + 7 -155.4613620073 3.57e-07 + 8 -155.4613620073 5.48e-08 + 9 -155.4613620073 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613620073 + Total energy in the final basis set = -155.4613620073 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0254 -0.9428 -0.8274 -0.7582 + -0.6039 -0.5595 -0.5542 -0.5278 -0.4840 -0.4718 -0.4347 -0.4233 + -0.4142 + -- Virtual -- + 0.6035 0.6070 0.6450 0.6823 0.6846 0.7200 0.7437 0.7487 + 0.7687 0.7918 0.7943 0.8210 0.8418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177020 + 2 C -0.096295 + 3 C -0.096295 + 4 C -0.177020 + 5 H 0.057151 + 6 H 0.057169 + 7 H 0.055260 + 8 H 0.050683 + 9 H 0.053052 + 10 H 0.053052 + 11 H 0.050683 + 12 H 0.055260 + 13 H 0.057151 + 14 H 0.057169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0646 + Tot 0.0646 + Quadrupole Moments (Debye-Ang) + XX -27.0145 XY -0.2825 YY -26.9464 + XZ 0.0000 YZ 0.0000 ZZ -26.5596 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2772 XYZ 0.3182 + YYZ 0.0019 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.3839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.6893 XXXY -76.1674 XXYY -84.4256 + XYYY -76.6811 YYYY -168.1829 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6114 XYZZ -24.8700 YYZZ -35.6496 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8326 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001012 -0.0004828 0.0004828 -0.0001012 -0.0000391 -0.0002780 + 2 0.0021412 -0.0059074 0.0059072 -0.0021410 -0.0001542 -0.0002624 + 3 0.0066833 -0.0120206 -0.0120207 0.0066834 -0.0003066 -0.0001153 + 7 8 9 10 11 12 + 1 0.0003949 0.0026496 -0.0020028 0.0020028 -0.0026496 -0.0003949 + 2 0.0002834 0.0061622 -0.0039791 0.0039792 -0.0061622 -0.0002834 + 3 -0.0002768 0.0010780 0.0049581 0.0049580 0.0010782 -0.0002768 + 13 14 + 1 0.0000391 0.0002780 + 2 0.0001542 0.0002624 + 3 -0.0003066 -0.0001153 + Max gradient component = 1.202E-02 + RMS gradient = 3.904E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461362007 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913178 0.032601 0.045001 0.078294 0.083225 0.083303 + 0.083491 0.084189 0.103891 0.128468 0.159992 0.160000 + 0.207013 0.233378 0.271721 0.285018 0.350437 0.351849 + 0.352572 0.352573 0.352585 0.352721 0.358053 1.113642 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00314921 + Step Taken. Stepsize is 0.290321 + + Maximum Tolerance Cnvgd? + Gradient 0.008641 0.000300 NO + Displacement 0.198918 0.001200 NO + Energy change -0.002593 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240476 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.14731942 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541159 + C ( 3) 2.578863 1.552188 + C ( 4) 3.886185 2.578863 1.541159 + H ( 5) 1.086183 2.176412 3.518242 4.700765 + H ( 6) 1.086225 2.171829 2.808782 4.302450 1.759058 + H ( 7) 1.085806 2.180960 2.856425 4.041473 1.761367 1.759431 + H ( 8) 2.150625 1.088251 2.154270 3.047013 2.474575 2.499250 + H ( 9) 2.163028 1.087838 2.189504 2.630943 2.497211 3.063089 + H ( 10) 2.630943 2.189504 1.087838 2.163028 3.689287 2.766533 + H ( 11) 3.047013 2.154270 1.088251 2.150625 3.955078 2.915749 + H ( 12) 4.041473 2.856425 2.180960 1.085806 4.776917 4.665840 + H ( 13) 4.700765 3.518242 2.176412 1.086183 5.606959 4.961008 + H ( 14) 4.302450 2.808782 2.171829 1.086225 4.961008 4.732472 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060410 + H ( 9) 2.521767 1.746071 + H ( 10) 2.531326 3.007626 2.778055 + H ( 11) 3.529718 2.290964 3.007626 1.746071 + H ( 12) 3.982937 3.529718 2.531326 2.521767 3.060410 + H ( 13) 4.776917 3.955078 3.689287 2.497211 2.474575 1.761367 + H ( 14) 4.665840 2.915749 2.766533 3.063089 2.499250 1.759431 + H ( 13) + H ( 14) 1.759058 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3372242967 1.82e-01 + 2 -155.4387080761 1.09e-02 + 3 -155.4618769854 2.82e-03 + 4 -155.4633610833 3.32e-04 + 5 -155.4633806088 1.83e-05 + 6 -155.4633806764 3.37e-06 + 7 -155.4633806783 3.50e-07 + 8 -155.4633806784 5.43e-08 + 9 -155.4633806784 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4633806784 + Total energy in the final basis set = -155.4633806784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0318 -1.0258 -0.9428 -0.8279 -0.7581 + -0.6056 -0.5555 -0.5547 -0.5300 -0.4829 -0.4736 -0.4317 -0.4277 + -0.4143 + -- Virtual -- + 0.6002 0.6144 0.6419 0.6832 0.6891 0.7245 0.7459 0.7492 + 0.7703 0.7887 0.7958 0.8116 0.8427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177219 + 2 C -0.095881 + 3 C -0.095881 + 4 C -0.177219 + 5 H 0.057357 + 6 H 0.056301 + 7 H 0.056412 + 8 H 0.051262 + 9 H 0.051768 + 10 H 0.051768 + 11 H 0.051262 + 12 H 0.056412 + 13 H 0.057357 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -27.0116 XY -0.2960 YY -27.0221 + XZ 0.0000 YZ 0.0000 ZZ -26.4985 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0187 XYZ 0.2589 + YYZ -0.0958 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.8137 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.3391 XXXY -76.3317 XXYY -84.4226 + XYYY -76.7017 YYYY -168.6817 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6212 XYZZ -25.0441 YYZZ -35.5118 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005249 -0.0006552 0.0006552 -0.0005249 0.0001241 -0.0002809 + 2 -0.0007629 -0.0007156 0.0007156 0.0007629 0.0002193 -0.0004333 + 3 -0.0015431 -0.0025773 -0.0025773 -0.0015431 0.0002700 0.0004558 + 7 8 9 10 11 12 + 1 0.0001562 -0.0011496 0.0015061 -0.0015061 0.0011496 -0.0001562 + 2 0.0003414 0.0019367 -0.0011426 0.0011427 -0.0019367 -0.0003414 + 3 0.0001992 0.0009031 0.0022923 0.0022923 0.0009032 0.0001992 + 13 14 + 1 -0.0001241 0.0002809 + 2 -0.0002193 0.0004333 + 3 0.0002700 0.0004558 + Max gradient component = 2.577E-03 + RMS gradient = 1.120E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463380678 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.877621 0.020820 0.045002 0.078356 0.083327 0.084198 + 0.103885 0.132305 0.145020 0.160000 0.160000 0.160673 + 0.218061 0.219527 0.236237 0.271649 0.283806 0.284998 + 0.350483 0.350630 0.351887 0.352572 0.352582 0.352585 + 0.352727 0.352899 0.357959 1.176677 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001368 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087082 + Step Taken. Stepsize is 0.185634 + + Maximum Tolerance Cnvgd? + Gradient 0.005921 0.000300 NO + Displacement 0.098240 0.001200 NO + Energy change -0.002019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186140 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23320490 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541376 + C ( 3) 2.573163 1.550670 + C ( 4) 3.879074 2.573163 1.541376 + H ( 5) 1.085982 2.174675 3.512766 4.689017 + H ( 6) 1.086133 2.177598 2.818296 4.310351 1.759374 + H ( 7) 1.086086 2.178267 2.837169 4.023960 1.760905 1.758889 + H ( 8) 2.167529 1.088536 2.164528 3.035389 2.490339 2.529098 + H ( 9) 2.150440 1.088150 2.177418 2.617255 2.483619 3.058135 + H ( 10) 2.617255 2.177418 1.088150 2.150440 3.669982 2.789245 + H ( 11) 3.035389 2.164528 1.088536 2.167529 3.956678 2.909727 + H ( 12) 4.023960 2.837169 2.178267 1.086086 4.745368 4.665914 + H ( 13) 4.689017 3.512766 2.174675 1.085982 5.592953 4.969219 + H ( 14) 4.310351 2.818296 2.177598 1.086133 4.969219 4.747315 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070648 + H ( 9) 2.497712 1.747509 + H ( 10) 2.489911 3.020809 2.727396 + H ( 11) 3.495228 2.337105 3.020809 1.747509 + H ( 12) 3.961850 3.495228 2.489911 2.497712 3.070648 + H ( 13) 4.745368 3.956678 3.669982 2.483619 2.490339 1.760905 + H ( 14) 4.665914 2.909727 2.789245 3.058135 2.529098 1.758889 + H ( 13) + H ( 14) 1.759374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377896918 1.82e-01 + 2 -155.4392491874 1.09e-02 + 3 -155.4624100513 2.82e-03 + 4 -155.4638931042 3.30e-04 + 5 -155.4639124218 1.83e-05 + 6 -155.4639124891 3.32e-06 + 7 -155.4639124910 3.53e-07 + 8 -155.4639124910 5.61e-08 + 9 -155.4639124910 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4639124910 + Total energy in the final basis set = -155.4639124910 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0317 -11.0317 -1.0262 -0.9425 -0.8277 -0.7583 + -0.6066 -0.5547 -0.5534 -0.5305 -0.4834 -0.4733 -0.4307 -0.4299 + -0.4136 + -- Virtual -- + 0.6005 0.6158 0.6419 0.6822 0.6895 0.7282 0.7468 0.7503 + 0.7706 0.7854 0.7952 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095607 + 3 C -0.095607 + 4 C -0.177253 + 5 H 0.057218 + 6 H 0.056100 + 7 H 0.056566 + 8 H 0.051637 + 9 H 0.051339 + 10 H 0.051339 + 11 H 0.051637 + 12 H 0.056566 + 13 H 0.057218 + 14 H 0.056100 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0168 + Tot 0.0168 + Quadrupole Moments (Debye-Ang) + XX -27.0353 XY -0.3049 YY -27.0363 + XZ 0.0000 YZ 0.0000 ZZ -26.4789 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1993 XYZ 0.2184 + YYZ -0.1920 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2268 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7580 XXXY -76.2024 XXYY -84.2140 + XYYY -76.3205 YYYY -169.1285 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3004 XYZZ -25.0690 YYZZ -35.4468 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9971 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004519 -0.0001183 0.0001183 0.0004519 -0.0001822 -0.0001143 + 2 -0.0007751 0.0003046 -0.0003046 0.0007751 -0.0001383 -0.0002549 + 3 -0.0034470 0.0018830 0.0018830 -0.0034470 0.0001631 0.0000875 + 7 8 9 10 11 12 + 1 0.0001578 -0.0010574 0.0011680 -0.0011680 0.0010574 -0.0001578 + 2 0.0006050 -0.0001753 -0.0001171 0.0001171 0.0001753 -0.0006050 + 3 -0.0001229 0.0007086 0.0007278 0.0007278 0.0007086 -0.0001229 + 13 14 + 1 0.0001823 0.0001143 + 2 0.0001383 0.0002549 + 3 0.0001631 0.0000875 + Max gradient component = 3.447E-03 + RMS gradient = 9.873E-04 + Gradient time: CPU 2.09 s wall 0.14 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463912491 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847056 0.017581 0.045016 0.078274 0.083376 0.084052 + 0.104100 0.132305 0.138907 0.159999 0.160000 0.162468 + 0.208060 0.236139 0.272620 0.283806 0.284992 0.350630 + 0.350674 0.351801 0.352585 0.352663 0.352787 0.358532 + 1.225074 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000789 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016256 + Step Taken. Stepsize is 0.067636 + + Maximum Tolerance Cnvgd? + Gradient 0.004691 0.000300 NO + Displacement 0.036400 0.001200 NO + Energy change -0.000532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077525 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.20312747 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541490 + C ( 3) 2.575916 1.551602 + C ( 4) 3.882564 2.575916 1.541490 + H ( 5) 1.086229 2.176929 3.516615 4.692272 + H ( 6) 1.086220 2.179426 2.827341 4.319179 1.759837 + H ( 7) 1.085744 2.174254 2.831276 4.020040 1.760092 1.759434 + H ( 8) 2.168129 1.088012 2.172787 3.040588 2.492502 2.534584 + H ( 9) 2.147128 1.088248 2.169668 2.612461 2.483665 3.057031 + H ( 10) 2.612461 2.169668 1.088248 2.147128 3.662962 2.799573 + H ( 11) 3.040588 2.172787 1.088012 2.168129 3.968706 2.919420 + H ( 12) 4.020040 2.831276 2.174254 1.085744 4.737411 4.668204 + H ( 13) 4.692272 3.516615 2.176929 1.086229 5.596318 4.980580 + H ( 14) 4.319179 2.827341 2.179426 1.086220 4.980580 4.758281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067781 + H ( 9) 2.486369 1.748632 + H ( 10) 2.472034 3.024475 2.701392 + H ( 11) 3.487220 2.363596 3.024475 1.748632 + H ( 12) 3.953555 3.487220 2.472034 2.486369 3.067781 + H ( 13) 4.737411 3.968706 3.662962 2.483665 2.492502 1.760092 + H ( 14) 4.668204 2.919420 2.799573 3.057031 2.534584 1.759434 + H ( 13) + H ( 14) 1.759837 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370168438 1.82e-01 + 2 -155.4393197027 1.09e-02 + 3 -155.4624906218 2.82e-03 + 4 -155.4639744333 3.29e-04 + 5 -155.4639936147 1.83e-05 + 6 -155.4639936819 3.33e-06 + 7 -155.4639936838 3.46e-07 + 8 -155.4639936838 5.37e-08 + 9 -155.4639936838 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4639936838 + Total energy in the final basis set = -155.4639936838 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5543 -0.5531 -0.5311 -0.4831 -0.4730 -0.4307 -0.4294 + -0.4145 + -- Virtual -- + 0.5979 0.6167 0.6439 0.6829 0.6894 0.7285 0.7472 0.7507 + 0.7705 0.7838 0.7943 0.8089 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177274 + 2 C -0.095690 + 3 C -0.095690 + 4 C -0.177274 + 5 H 0.057306 + 6 H 0.056109 + 7 H 0.056517 + 8 H 0.051799 + 9 H 0.051234 + 10 H 0.051234 + 11 H 0.051799 + 12 H 0.056517 + 13 H 0.057306 + 14 H 0.056109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0084 + Tot 0.0084 + Quadrupole Moments (Debye-Ang) + XX -27.0184 XY -0.2960 YY -27.0515 + XZ 0.0000 YZ 0.0000 ZZ -26.4792 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2554 XYZ 0.2180 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.9739 XXXY -76.3305 XXYY -84.3029 + XYYY -76.4755 YYYY -169.3761 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3362 XYZZ -25.1778 YYZZ -35.4502 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0274 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000887 0.0004872 -0.0004872 -0.0000887 0.0001550 -0.0000714 + 2 -0.0009606 0.0013947 -0.0013946 0.0009605 0.0001673 -0.0001791 + 3 -0.0033563 0.0031890 0.0031890 -0.0033563 -0.0000993 0.0001384 + 7 8 9 10 11 12 + 1 0.0000214 -0.0003141 0.0003270 -0.0003270 0.0003141 -0.0000214 + 2 -0.0000098 -0.0000537 0.0002580 -0.0002580 0.0000537 0.0000098 + 3 0.0000658 0.0000435 0.0000190 0.0000190 0.0000435 0.0000658 + 13 14 + 1 -0.0001550 0.0000715 + 2 -0.0001673 0.0001791 + 3 -0.0000993 0.0001384 + Max gradient component = 3.356E-03 + RMS gradient = 1.090E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463993684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018610 0.044937 0.078279 0.083493 0.083935 0.104348 + 0.124980 0.160043 0.168819 0.193374 0.241914 0.283430 + 0.284751 0.350904 0.351637 0.352691 0.353235 0.361094 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001223 + Step Taken. Stepsize is 0.009301 + + Maximum Tolerance Cnvgd? + Gradient 0.001012 0.000300 NO + Displacement 0.005448 0.001200 NO + Energy change -0.000081 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014778 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23979726 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541373 + C ( 3) 2.573947 1.550507 + C ( 4) 3.880241 2.573947 1.541373 + H ( 5) 1.086064 2.175057 3.513638 4.688320 + H ( 6) 1.086253 2.180819 2.827438 4.319016 1.759899 + H ( 7) 1.085851 2.174349 2.829439 4.017762 1.760283 1.759182 + H ( 8) 2.167380 1.088063 2.173676 3.040515 2.489253 2.535807 + H ( 9) 2.148587 1.088415 2.167240 2.607736 2.483733 3.059180 + H ( 10) 2.607736 2.167240 1.088415 2.148587 3.657649 2.796945 + H ( 11) 3.040515 2.173676 1.088063 2.167380 3.968227 2.921406 + H ( 12) 4.017762 2.829439 2.174349 1.085851 4.733145 4.667903 + H ( 13) 4.688320 3.513638 2.175057 1.086064 5.591247 4.978639 + H ( 14) 4.319016 2.827438 2.180819 1.086253 4.978639 4.760228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067395 + H ( 9) 2.487457 1.748680 + H ( 10) 2.466937 3.023931 2.697742 + H ( 11) 3.486660 2.367257 3.023931 1.748680 + H ( 12) 3.951274 3.486660 2.466937 2.487457 3.067395 + H ( 13) 4.733145 3.968227 3.657649 2.483733 2.489253 1.760283 + H ( 14) 4.667903 2.921406 2.796945 3.059180 2.535807 1.759182 + H ( 13) + H ( 14) 1.759899 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3386004982 1.82e-01 + 2 -155.4393342261 1.09e-02 + 3 -155.4624964531 2.82e-03 + 4 -155.4639792766 3.29e-04 + 5 -155.4639984476 1.82e-05 + 6 -155.4639985145 3.32e-06 + 7 -155.4639985164 3.45e-07 + 8 -155.4639985165 5.37e-08 + 9 -155.4639985164 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639985164 + Total energy in the final basis set = -155.4639985164 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0317 -1.0263 -0.9425 -0.8276 -0.7584 + -0.6073 -0.5544 -0.5530 -0.5310 -0.4835 -0.4728 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5988 0.6162 0.6443 0.6825 0.6889 0.7291 0.7470 0.7508 + 0.7707 0.7840 0.7944 0.8091 0.8423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177279 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177279 + 5 H 0.057268 + 6 H 0.056159 + 7 H 0.056454 + 8 H 0.051797 + 9 H 0.051265 + 10 H 0.051265 + 11 H 0.051797 + 12 H 0.056454 + 13 H 0.057268 + 14 H 0.056159 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.0277 XY -0.2986 YY -27.0437 + XZ 0.0000 YZ 0.0000 ZZ -26.4819 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2444 XYZ 0.2215 + YYZ -0.2225 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.5922 XXXY -76.3093 XXYY -84.2376 + XYYY -76.3711 YYYY -169.3683 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2496 XYZZ -25.1565 YYZZ -35.4579 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0279 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002407 0.0001107 -0.0001107 0.0002407 -0.0000706 0.0000421 + 2 -0.0007233 0.0013335 -0.0013334 0.0007232 -0.0000841 0.0000435 + 3 -0.0029364 0.0029533 0.0029533 -0.0029364 -0.0000177 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000437 -0.0000725 -0.0000144 0.0000144 0.0000725 0.0000437 + 2 0.0000624 -0.0000244 -0.0000548 0.0000548 0.0000244 -0.0000624 + 3 0.0000008 0.0000267 -0.0000292 -0.0000292 0.0000267 0.0000008 + 13 14 + 1 0.0000706 -0.0000421 + 2 0.0000841 -0.0000435 + 3 -0.0000177 0.0000024 + Max gradient component = 2.953E-03 + RMS gradient = 9.697E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998516 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.041996 0.078239 0.083569 0.083975 0.103531 + 0.121050 0.160059 0.174469 0.195542 0.245237 0.284613 + 0.330354 0.351341 0.351772 0.352688 0.357497 0.384646 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000146 + Step Taken. Stepsize is 0.004225 + + Maximum Tolerance Cnvgd? + Gradient 0.000424 0.000300 NO + Displacement 0.003058 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22213705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731560 1.82e-01 + 2 -155.4393304602 1.09e-02 + 3 -155.4624968171 2.82e-03 + 4 -155.4639800978 3.29e-04 + 5 -155.4639992847 1.82e-05 + 6 -155.4639993518 3.32e-06 + 7 -155.4639993537 3.45e-07 + 8 -155.4639993538 5.36e-08 + 9 -155.4639993537 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 1.00s + SCF energy in the final basis set = -155.4639993537 + Total energy in the final basis set = -155.4639993537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018224 0.031042 0.078766 0.083480 0.083932 0.107056 + 0.120342 0.160260 0.171501 0.193182 0.241419 0.284582 + 0.344262 0.351477 0.351813 0.352691 0.359167 0.442844 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000039 + Step Taken. Stepsize is 0.003516 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002357 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Final energy is -155.463999353746 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088071 +H 1 1.088356 2 106.914678 +C 1 1.541413 2 109.786548 3 -117.324702 0 +H 4 1.085836 1 110.510669 2 176.708787 0 +H 4 1.086107 1 110.582662 2 56.831486 0 +H 4 1.086218 1 110.981470 2 -63.275678 0 +C 1 1.550998 2 109.689595 3 118.267507 0 +H 8 1.088071 1 109.689595 2 35.345618 0 +H 8 1.088356 1 109.182713 2 152.196875 0 +C 8 1.541413 1 112.741485 2 -87.327197 0 +H 11 1.085836 8 110.510669 1 -60.672698 0 +H 11 1.086107 8 110.582662 1 179.450001 0 +H 11 1.086218 8 110.981470 1 59.342837 0 +$end + +PES scan, value: 150.0000 energy: -155.4639993537 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731395 1.82e-01 + 2 -155.4393304438 1.09e-02 + 3 -155.4624968006 2.82e-03 + 4 -155.4639800813 3.29e-04 + 5 -155.4639992683 1.82e-05 + 6 -155.4639993354 3.32e-06 + 7 -155.4639993373 3.45e-07 + 8 -155.4639993373 5.36e-08 + 9 -155.4639993373 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639993373 + Total energy in the final basis set = -155.4639993373 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999337 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.078360 0.078387 + 0.083181 0.083181 0.083520 0.083520 0.103635 0.103639 + 0.120998 0.132112 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219544 0.219545 0.275665 0.283942 + 0.283942 0.350033 0.350033 0.350366 0.350366 0.352533 + 0.352533 0.352664 0.352664 0.352983 0.352983 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03262219 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03373777 + Step Taken. Stepsize is 0.253397 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.853560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.13906885 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541399 + C ( 3) 2.573106 1.550894 + C ( 4) 3.929556 2.573106 1.541399 + H ( 5) 1.086118 2.175524 3.512852 4.731264 + H ( 6) 1.086230 2.180481 2.805289 4.298097 1.759857 + H ( 7) 1.085824 2.174348 2.849369 4.167467 1.760204 1.759262 + H ( 8) 2.090319 1.088058 2.174745 2.980572 2.406527 2.438846 + H ( 9) 2.222496 1.088363 2.163891 2.639385 2.564486 3.110911 + H ( 10) 2.639385 2.163891 1.088363 2.222496 3.685348 2.838212 + H ( 11) 2.980572 2.174745 1.088058 2.090319 3.911446 2.820190 + H ( 12) 4.167467 2.849369 2.174348 1.085824 4.879455 4.756875 + H ( 13) 4.731264 3.512852 2.175524 1.086118 5.627848 4.949041 + H ( 14) 4.298097 2.805289 2.180481 1.086230 4.949041 4.640874 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011217 + H ( 9) 2.583149 1.750004 + H ( 10) 2.506397 3.021261 2.692494 + H ( 11) 3.439305 2.368318 3.021261 1.750004 + H ( 12) 4.228295 3.439305 2.506397 2.583149 3.011217 + H ( 13) 4.879455 3.911446 3.685348 2.564486 2.406527 1.760204 + H ( 14) 4.756875 2.820190 2.838212 3.110911 2.438846 1.759262 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395871800 1.82e-01 + 2 -155.4364429630 1.09e-02 + 3 -155.4596182492 2.82e-03 + 4 -155.4611018146 3.26e-04 + 5 -155.4611206812 1.84e-05 + 6 -155.4611207499 3.36e-06 + 7 -155.4611207519 3.93e-07 + 8 -155.4611207520 6.68e-08 + 9 -155.4611207520 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4611207520 + Total energy in the final basis set = -155.4611207520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0263 -0.9432 -0.8270 -0.7583 + -0.6077 -0.5543 -0.5525 -0.5332 -0.4869 -0.4688 -0.4328 -0.4243 + -0.4150 + -- Virtual -- + 0.6022 0.6046 0.6511 0.6845 0.6856 0.7300 0.7416 0.7499 + 0.7677 0.7917 0.7958 0.8131 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177427 + 2 C -0.096095 + 3 C -0.096095 + 4 C -0.177427 + 5 H 0.057500 + 6 H 0.058140 + 7 H 0.054456 + 8 H 0.050134 + 9 H 0.053293 + 10 H 0.053293 + 11 H 0.050134 + 12 H 0.054456 + 13 H 0.057500 + 14 H 0.058140 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0632 + Tot 0.0632 + Quadrupole Moments (Debye-Ang) + XX -27.0144 XY -0.2711 YY -26.9717 + XZ 0.0000 YZ 0.0000 ZZ -26.5479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.5732 XYZ 0.3413 + YYZ 0.1332 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1720 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1910 XXXY -78.4070 XXYY -85.8386 + XYYY -78.7500 YYYY -174.1998 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.2276 XYZZ -25.5973 YYZZ -34.8992 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9371 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001271 0.0010877 -0.0010877 -0.0001271 0.0000868 0.0014016 + 2 0.0016670 -0.0031318 0.0031314 -0.0016667 0.0000096 0.0019147 + 3 0.0142951 -0.0187496 -0.0187496 0.0142951 0.0000437 -0.0005087 + 7 8 9 10 11 12 + 1 -0.0014109 0.0066483 -0.0065334 0.0065334 -0.0066483 0.0014109 + 2 -0.0021578 0.0096042 -0.0071725 0.0071726 -0.0096042 0.0021578 + 3 0.0001574 0.0001998 0.0045623 0.0045621 0.0002000 0.0001573 + 13 14 + 1 -0.0000868 -0.0014016 + 2 -0.0000096 -0.0019147 + 3 0.0000437 -0.0005087 + Max gradient component = 1.875E-02 + RMS gradient = 6.301E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461120752 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.518 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929789 0.045000 0.045000 0.061151 0.068297 0.078360 + 0.078387 0.083181 0.083252 0.083860 0.103635 0.103639 + 0.132112 0.146666 0.160000 0.183152 0.220317 0.275874 + 0.283942 0.284000 0.350033 0.350107 0.350786 0.352533 + 0.352618 0.352664 0.352668 0.352983 0.353208 1.085568 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058523 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00402351 + Step Taken. Stepsize is 0.168305 + + Maximum Tolerance Cnvgd? + Gradient 0.027424 0.000300 NO + Displacement 0.128009 0.001200 NO + Energy change 0.002879 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184285 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.15602383 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.569979 1.549304 + C ( 4) 3.927579 2.569979 1.541915 + H ( 5) 1.086039 2.175756 3.509754 4.729552 + H ( 6) 1.085623 2.167681 2.785276 4.277381 1.761143 + H ( 7) 1.086552 2.188511 2.862591 4.186638 1.758741 1.759227 + H ( 8) 2.118486 1.089224 2.157385 2.942776 2.437782 2.453239 + H ( 9) 2.199367 1.087531 2.180521 2.671185 2.537782 3.084904 + H ( 10) 2.671185 2.180521 1.087531 2.199367 3.716007 2.863642 + H ( 11) 2.942776 2.157385 1.089224 2.118486 3.873131 2.755566 + H ( 12) 4.186638 2.862591 2.188511 1.086552 4.899926 4.758923 + H ( 13) 4.729552 3.509754 2.175756 1.086039 5.625892 4.927293 + H ( 14) 4.277381 2.785276 2.167681 1.085623 4.927293 4.597701 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042175 + H ( 9) 2.573265 1.748660 + H ( 10) 2.551525 3.030942 2.704209 + H ( 11) 3.415238 2.340855 3.030942 1.748660 + H ( 12) 4.272506 3.415238 2.551525 2.573265 3.042175 + H ( 13) 4.899926 3.873131 3.716007 2.537782 2.437782 1.758741 + H ( 14) 4.758923 2.755566 2.863642 3.084904 2.453239 1.759227 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3384344349 1.82e-01 + 2 -155.4389778007 1.09e-02 + 3 -155.4621586985 2.82e-03 + 4 -155.4636414218 3.30e-04 + 5 -155.4636606920 1.83e-05 + 6 -155.4636607592 3.33e-06 + 7 -155.4636607612 3.42e-07 + 8 -155.4636607612 5.38e-08 + 9 -155.4636607612 6.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4636607612 + Total energy in the final basis set = -155.4636607612 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0318 -1.0265 -0.9427 -0.8272 -0.7585 + -0.6075 -0.5551 -0.5518 -0.5320 -0.4852 -0.4700 -0.4330 -0.4278 + -0.4144 + -- Virtual -- + 0.6030 0.6112 0.6496 0.6833 0.6852 0.7298 0.7436 0.7492 + 0.7673 0.7909 0.7976 0.8075 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177601 + 2 C -0.095299 + 3 C -0.095299 + 4 C -0.177601 + 5 H 0.057379 + 6 H 0.057255 + 7 H 0.055392 + 8 H 0.050357 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.050357 + 12 H 0.055392 + 13 H 0.057379 + 14 H 0.057255 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0580 + Tot 0.0580 + Quadrupole Moments (Debye-Ang) + XX -27.0371 XY -0.3012 YY -27.0122 + XZ 0.0000 YZ 0.0000 ZZ -26.5045 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.3661 XYZ 0.1885 + YYZ 0.0546 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.2398 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0232 XXXY -78.2868 XXYY -85.7823 + XYYY -78.6518 YYYY -174.3705 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1531 XYZZ -25.5011 YYZZ -34.7186 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9199 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000058 -0.0001569 0.0001569 0.0000058 -0.0000196 -0.0003015 + 2 0.0011892 -0.0033673 0.0033671 -0.0011891 -0.0001049 -0.0002681 + 3 0.0065135 -0.0116506 -0.0116507 0.0065135 -0.0003229 -0.0001353 + 7 8 9 10 11 12 + 1 0.0004175 0.0026496 -0.0021448 0.0021448 -0.0026496 -0.0004175 + 2 0.0003320 0.0055727 -0.0043089 0.0043090 -0.0055727 -0.0003320 + 3 -0.0002293 0.0017695 0.0040551 0.0040550 0.0017696 -0.0002293 + 13 14 + 1 0.0000196 0.0003015 + 2 0.0001049 0.0002681 + 3 -0.0003229 -0.0001353 + Max gradient component = 1.165E-02 + RMS gradient = 3.602E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463660761 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912973 0.034198 0.045000 0.045001 0.078359 0.078387 + 0.083282 0.084204 0.103615 0.103639 0.125827 0.159991 + 0.160000 0.206242 0.219545 0.231095 0.275611 0.283942 + 0.284938 0.350142 0.350366 0.351546 0.352660 0.352664 + 0.352725 0.357346 1.112473 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000016 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00273316 + Step Taken. Stepsize is 0.264884 + + Maximum Tolerance Cnvgd? + Gradient 0.008336 0.000300 NO + Displacement 0.184097 0.001200 NO + Energy change -0.002540 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219375 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.18734872 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540881 + C ( 3) 2.571036 1.547368 + C ( 4) 3.928999 2.571036 1.540881 + H ( 5) 1.086100 2.176092 3.510950 4.730309 + H ( 6) 1.086215 2.172269 2.800706 4.291038 1.759007 + H ( 7) 1.085769 2.180170 2.849013 4.174920 1.761151 1.759346 + H ( 8) 2.152711 1.088546 2.148305 2.909688 2.477743 2.501787 + H ( 9) 2.165643 1.088134 2.183930 2.698560 2.501853 3.065550 + H ( 10) 2.698560 2.183930 1.088134 2.165643 3.736297 2.924110 + H ( 11) 2.909688 2.148305 1.088546 2.152711 3.850771 2.727783 + H ( 12) 4.174920 2.849013 2.180170 1.085769 4.882321 4.760581 + H ( 13) 4.730309 3.510950 2.176092 1.086100 5.626877 4.944290 + H ( 14) 4.291038 2.800706 2.172269 1.086215 4.944290 4.617942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061624 + H ( 9) 2.522167 1.748386 + H ( 10) 2.556245 3.041352 2.672198 + H ( 11) 3.360426 2.354599 3.041352 1.748386 + H ( 12) 4.252320 3.360426 2.556245 2.522167 3.061624 + H ( 13) 4.882321 3.850771 3.736297 2.501853 2.477743 1.761151 + H ( 14) 4.760581 2.727783 2.924110 3.065550 2.501787 1.759346 + H ( 13) + H ( 14) 1.759007 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3431836104 1.82e-01 + 2 -155.4406855557 1.09e-02 + 3 -155.4638762326 2.82e-03 + 4 -155.4653564872 3.30e-04 + 5 -155.4653757849 1.82e-05 + 6 -155.4653758517 3.29e-06 + 7 -155.4653758536 3.33e-07 + 8 -155.4653758536 5.19e-08 + 9 -155.4653758536 6.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4653758536 + Total energy in the final basis set = -155.4653758536 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0269 -0.9428 -0.8276 -0.7583 + -0.6086 -0.5554 -0.5484 -0.5345 -0.4845 -0.4709 -0.4314 -0.4305 + -0.4149 + -- Virtual -- + 0.6010 0.6162 0.6484 0.6840 0.6878 0.7334 0.7493 0.7497 + 0.7688 0.7850 0.7990 0.8013 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177820 + 2 C -0.094934 + 3 C -0.094934 + 4 C -0.177820 + 5 H 0.057578 + 6 H 0.056390 + 7 H 0.056504 + 8 H 0.050924 + 9 H 0.051358 + 10 H 0.051358 + 11 H 0.050924 + 12 H 0.056504 + 13 H 0.057578 + 14 H 0.056390 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0309 + Tot 0.0309 + Quadrupole Moments (Debye-Ang) + XX -27.0322 XY -0.3044 YY -27.0563 + XZ 0.0000 YZ 0.0000 ZZ -26.4711 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0843 XYZ 0.1365 + YYZ -0.0050 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.2190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.8005 XXXY -78.3724 XXYY -85.7726 + XYYY -78.6764 YYYY -174.5704 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1783 XYZZ -25.6042 YYZZ -34.6232 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -49.9853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004852 -0.0005079 0.0005079 -0.0004852 0.0001013 -0.0002308 + 2 -0.0004756 0.0002388 -0.0002389 0.0004756 0.0001668 -0.0003620 + 3 -0.0011109 -0.0026908 -0.0026908 -0.0011109 0.0003184 0.0003518 + 7 8 9 10 11 12 + 1 0.0000922 -0.0011038 0.0013276 -0.0013276 0.0011038 -0.0000922 + 2 0.0001965 0.0016216 -0.0013300 0.0013300 -0.0016216 -0.0001965 + 3 0.0002526 0.0009856 0.0018934 0.0018934 0.0009856 0.0002526 + 13 14 + 1 -0.0001013 0.0002308 + 2 -0.0001668 0.0003620 + 3 0.0003184 0.0003517 + Max gradient component = 2.691E-03 + RMS gradient = 1.018E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465375854 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882287 0.022049 0.045001 0.078387 0.078399 0.083303 + 0.084191 0.103609 0.103639 0.145835 0.160000 0.160671 + 0.215977 0.232547 0.275609 0.283942 0.284936 0.350033 + 0.350163 0.350366 0.351574 0.352533 0.352664 0.352667 + 0.352728 0.352983 0.357315 1.166364 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00068044 + Step Taken. Stepsize is 0.159387 + + Maximum Tolerance Cnvgd? + Gradient 0.005013 0.000300 NO + Displacement 0.084781 0.001200 NO + Energy change -0.001715 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.160907 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24400609 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541140 + C ( 3) 2.566566 1.546330 + C ( 4) 3.923694 2.566566 1.541140 + H ( 5) 1.085932 2.174674 3.506690 4.722637 + H ( 6) 1.086060 2.176919 2.809220 4.297577 1.759385 + H ( 7) 1.086107 2.178398 2.833089 4.161168 1.760599 1.758880 + H ( 8) 2.166759 1.088815 2.158223 2.901535 2.490696 2.526495 + H ( 9) 2.155181 1.088333 2.173069 2.691025 2.490588 3.061258 + H ( 10) 2.691025 2.173069 1.088333 2.155181 3.721226 2.947313 + H ( 11) 2.901535 2.158223 1.088815 2.166759 3.854245 2.727734 + H ( 12) 4.161168 2.833089 2.178398 1.086107 4.858284 4.760112 + H ( 13) 4.722637 3.506690 2.174674 1.085932 5.618339 4.953899 + H ( 14) 4.297577 2.809220 2.176919 1.086060 4.953899 4.628864 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070460 + H ( 9) 2.502430 1.749591 + H ( 10) 2.529065 3.047828 2.625101 + H ( 11) 3.329457 2.400112 3.047828 1.749591 + H ( 12) 4.236654 3.329457 2.529065 2.502430 3.070460 + H ( 13) 4.858284 3.854245 3.721226 2.490588 2.490696 1.760599 + H ( 14) 4.760112 2.727734 2.947313 3.061258 2.526495 1.758880 + H ( 13) + H ( 14) 1.759385 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430627528 1.82e-01 + 2 -155.4411243655 1.09e-02 + 3 -155.4643030159 2.82e-03 + 4 -155.4657823788 3.29e-04 + 5 -155.4658015410 1.81e-05 + 6 -155.4658016075 3.25e-06 + 7 -155.4658016093 3.32e-07 + 8 -155.4658016093 5.25e-08 + 9 -155.4658016093 6.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658016093 + Total energy in the final basis set = -155.4658016093 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7585 + -0.6091 -0.5554 -0.5468 -0.5351 -0.4849 -0.4707 -0.4318 -0.4311 + -0.4142 + -- Virtual -- + 0.6019 0.6167 0.6481 0.6831 0.6879 0.7354 0.7504 0.7523 + 0.7689 0.7804 0.7986 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177869 + 2 C -0.094702 + 3 C -0.094702 + 4 C -0.177869 + 5 H 0.057438 + 6 H 0.056219 + 7 H 0.056600 + 8 H 0.051255 + 9 H 0.051059 + 10 H 0.051059 + 11 H 0.051255 + 12 H 0.056600 + 13 H 0.057438 + 14 H 0.056219 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0126 + Tot 0.0126 + Quadrupole Moments (Debye-Ang) + XX -27.0531 XY -0.3120 YY -27.0583 + XZ 0.0000 YZ 0.0000 ZZ -26.4610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0773 XYZ 0.0993 + YYZ -0.0749 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.6000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7867 XXXY -78.2502 XXYY -85.6233 + XYYY -78.3922 YYYY -174.7729 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9777 XYZZ -25.5914 YYZZ -34.5756 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0498 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003032 -0.0002202 0.0002202 0.0003032 -0.0001573 -0.0001111 + 2 -0.0002202 0.0000346 -0.0000346 0.0002201 -0.0001315 -0.0002156 + 3 -0.0024643 0.0010679 0.0010679 -0.0024643 0.0001438 0.0000124 + 7 8 9 10 11 12 + 1 0.0001530 -0.0009839 0.0010773 -0.0010773 0.0009839 -0.0001530 + 2 0.0005044 -0.0002232 -0.0002069 0.0002069 0.0002232 -0.0005044 + 3 -0.0000644 0.0006131 0.0006915 0.0006915 0.0006131 -0.0000644 + 13 14 + 1 0.0001573 0.0001111 + 2 0.0001315 0.0002156 + 3 0.0001438 0.0000124 + Max gradient component = 2.464E-03 + RMS gradient = 7.199E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465801609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855531 0.017971 0.045002 0.078298 0.083353 0.084102 + 0.103639 0.103763 0.136893 0.159997 0.160000 0.162480 + 0.205028 0.219545 0.234829 0.276346 0.283942 0.285031 + 0.350315 0.351497 0.352533 0.352719 0.352774 0.358698 + 1.208326 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000539 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015103 + Step Taken. Stepsize is 0.067059 + + Maximum Tolerance Cnvgd? + Gradient 0.003890 0.000300 NO + Displacement 0.035910 0.001200 NO + Energy change -0.000426 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081243 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21611260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541259 + C ( 3) 2.568880 1.547151 + C ( 4) 3.926515 2.568880 1.541259 + H ( 5) 1.086146 2.176712 3.510062 4.726038 + H ( 6) 1.086154 2.178399 2.817754 4.305397 1.759833 + H ( 7) 1.085791 2.175004 2.826976 4.156899 1.759836 1.759349 + H ( 8) 2.167358 1.088266 2.166629 2.907640 2.492759 2.531247 + H ( 9) 2.152323 1.088464 2.164965 2.687101 2.490864 3.060258 + H ( 10) 2.687101 2.164965 1.088464 2.152323 3.713736 2.958631 + H ( 11) 2.907640 2.166629 1.088266 2.167358 3.866985 2.739700 + H ( 12) 4.156899 2.826976 2.175004 1.085791 4.850685 4.761543 + H ( 13) 4.726038 3.510062 2.176712 1.086146 5.622404 4.965752 + H ( 14) 4.305397 2.817754 2.178399 1.086154 4.965752 4.637814 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068051 + H ( 9) 2.492527 1.750712 + H ( 10) 2.513628 3.049484 2.596968 + H ( 11) 3.321133 2.427367 3.049484 1.750712 + H ( 12) 4.228883 3.321133 2.513628 2.492527 3.068051 + H ( 13) 4.850685 3.866985 3.713736 2.490864 2.492759 1.759836 + H ( 14) 4.761543 2.739700 2.958631 3.060258 2.531247 1.759349 + H ( 13) + H ( 14) 1.759833 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423470175 1.82e-01 + 2 -155.4411955071 1.09e-02 + 3 -155.4643791529 2.82e-03 + 4 -155.4658590404 3.28e-04 + 5 -155.4658780892 1.81e-05 + 6 -155.4658781555 3.25e-06 + 7 -155.4658781573 3.27e-07 + 8 -155.4658781574 5.04e-08 + 9 -155.4658781574 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4658781574 + Total energy in the final basis set = -155.4658781574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0270 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5551 -0.5465 -0.5356 -0.4846 -0.4706 -0.4323 -0.4302 + -0.4149 + -- Virtual -- + 0.5999 0.6175 0.6495 0.6837 0.6880 0.7350 0.7507 0.7537 + 0.7689 0.7783 0.7979 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177876 + 2 C -0.094777 + 3 C -0.094777 + 4 C -0.177876 + 5 H 0.057500 + 6 H 0.056227 + 7 H 0.056557 + 8 H 0.051407 + 9 H 0.050961 + 10 H 0.050961 + 11 H 0.051407 + 12 H 0.056557 + 13 H 0.057500 + 14 H 0.056227 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0041 + Tot 0.0041 + Quadrupole Moments (Debye-Ang) + XX -27.0404 XY -0.3051 YY -27.0718 + XZ 0.0000 YZ 0.0000 ZZ -26.4587 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1312 XYZ 0.0959 + YYZ -0.1007 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7849 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.0423 XXXY -78.3326 XXYY -85.6979 + XYYY -78.5273 YYYY -174.9054 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.0351 XYZZ -25.6640 YYZZ -34.5705 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001467 0.0002485 -0.0002485 -0.0001467 0.0001406 -0.0000938 + 2 -0.0003782 0.0005509 -0.0005508 0.0003782 0.0001583 -0.0001542 + 3 -0.0024441 0.0023756 0.0023756 -0.0024441 -0.0000512 0.0000799 + 7 8 9 10 11 12 + 1 0.0000512 -0.0002823 0.0002724 -0.0002724 0.0002823 -0.0000512 + 2 -0.0000426 -0.0000610 0.0002210 -0.0002210 0.0000610 0.0000426 + 3 0.0000435 -0.0000102 0.0000066 0.0000066 -0.0000102 0.0000435 + 13 14 + 1 -0.0001406 0.0000938 + 2 -0.0001583 0.0001542 + 3 -0.0000512 0.0000799 + Max gradient component = 2.444E-03 + RMS gradient = 7.699E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878157 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019122 0.045001 0.078295 0.083496 0.084073 0.103908 + 0.121866 0.160049 0.168054 0.193796 0.240908 0.282947 + 0.284883 0.350455 0.351447 0.352713 0.353112 0.361407 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000942 + Step Taken. Stepsize is 0.007949 + + Maximum Tolerance Cnvgd? + Gradient 0.000911 0.000300 NO + Displacement 0.005525 0.001200 NO + Energy change -0.000077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013689 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24560914 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541148 + C ( 3) 2.567177 1.546350 + C ( 4) 3.924502 2.567177 1.541148 + H ( 5) 1.085997 2.175035 3.507503 4.722602 + H ( 6) 1.086179 2.179562 2.818004 4.305389 1.759834 + H ( 7) 1.085899 2.175160 2.825143 4.154890 1.760093 1.759112 + H ( 8) 2.166633 1.088349 2.167707 2.907850 2.489914 2.531973 + H ( 9) 2.153672 1.088575 2.162930 2.683090 2.490841 3.062141 + H ( 10) 2.683090 2.162930 1.088575 2.153672 3.708980 2.956883 + H ( 11) 2.907850 2.167707 1.088349 2.166633 3.867013 2.741857 + H ( 12) 4.154890 2.825143 2.175160 1.085899 4.846711 4.761463 + H ( 13) 4.722602 3.507503 2.175035 1.085997 5.617990 4.964390 + H ( 14) 4.305389 2.818004 2.179562 1.086179 4.964390 4.639518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067749 + H ( 9) 2.493891 1.750734 + H ( 10) 2.508876 3.049227 2.593604 + H ( 11) 3.320541 2.430763 3.049227 1.750734 + H ( 12) 4.227114 3.320541 2.508876 2.493891 3.067749 + H ( 13) 4.846711 3.867013 3.708980 2.490841 2.489914 1.760093 + H ( 14) 4.761463 2.741857 2.956883 3.062141 2.531973 1.759112 + H ( 13) + H ( 14) 1.759834 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3435218178 1.82e-01 + 2 -155.4412078995 1.09e-02 + 3 -155.4643835590 2.82e-03 + 4 -155.4658626675 3.28e-04 + 5 -155.4658817057 1.81e-05 + 6 -155.4658817719 3.24e-06 + 7 -155.4658817737 3.26e-07 + 8 -155.4658817738 5.05e-08 + 9 -155.4658817738 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658817738 + Total energy in the final basis set = -155.4658817738 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0272 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6009 0.6171 0.6496 0.6833 0.6876 0.7356 0.7507 0.7535 + 0.7691 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177882 + 2 C -0.094744 + 3 C -0.094744 + 4 C -0.177882 + 5 H 0.057462 + 6 H 0.056271 + 7 H 0.056497 + 8 H 0.051398 + 9 H 0.050998 + 10 H 0.050998 + 11 H 0.051398 + 12 H 0.056497 + 13 H 0.057462 + 14 H 0.056271 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0040 + Tot 0.0040 + Quadrupole Moments (Debye-Ang) + XX -27.0489 XY -0.3089 YY -27.0658 + XZ 0.0000 YZ 0.0000 ZZ -26.4601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1214 XYZ 0.1003 + YYZ -0.1023 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7366 XXXY -78.3148 XXYY -85.6447 + XYYY -78.4337 YYYY -174.8970 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9636 XYZZ -25.6410 YYZZ -34.5720 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001568 0.0000055 -0.0000055 0.0001568 -0.0000675 0.0000152 + 2 -0.0002259 0.0003940 -0.0003939 0.0002259 -0.0000741 0.0000500 + 3 -0.0020590 0.0021005 0.0021005 -0.0020590 0.0000042 -0.0000113 + 7 8 9 10 11 12 + 1 -0.0000171 -0.0000315 -0.0000186 0.0000186 0.0000315 0.0000171 + 2 0.0000446 -0.0000495 -0.0000286 0.0000286 0.0000495 -0.0000446 + 3 -0.0000122 0.0000125 -0.0000346 -0.0000346 0.0000125 -0.0000122 + 13 14 + 1 0.0000675 -0.0000152 + 2 0.0000741 -0.0000500 + 3 0.0000042 -0.0000113 + Max gradient component = 2.100E-03 + RMS gradient = 6.511E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465881774 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019220 0.044891 0.078291 0.083559 0.084130 0.102980 + 0.113786 0.160070 0.174576 0.195592 0.249323 0.284806 + 0.325051 0.351063 0.351453 0.352723 0.356544 0.380351 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000097 + Step Taken. Stepsize is 0.002997 + + Maximum Tolerance Cnvgd? + Gradient 0.000350 0.000300 NO + Displacement 0.001576 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22982328 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429034052 1.82e-01 + 2 -155.4412038423 1.09e-02 + 3 -155.4643836015 2.82e-03 + 4 -155.4658631207 3.28e-04 + 5 -155.4658821721 1.81e-05 + 6 -155.4658822383 3.25e-06 + 7 -155.4658822402 3.26e-07 + 8 -155.4658822402 5.04e-08 + 9 -155.4658822402 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4658822402 + Total energy in the final basis set = -155.4658822402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882240 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018961 0.044278 0.078431 0.083579 0.084096 0.103991 + 0.113841 0.160293 0.172119 0.194313 0.241908 0.284397 + 0.340165 0.351299 0.351467 0.352723 0.358854 0.400984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000002 + Step Taken. Stepsize is 0.000483 + + Maximum Tolerance Cnvgd? + Gradient 0.000036 0.000300 YES + Displacement 0.000279 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Final energy is -155.465882240183 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088341 +H 1 1.088528 2 107.068533 +C 1 1.541207 2 109.735207 3 -117.856917 0 +H 4 1.085876 1 110.586585 2 177.009176 0 +H 4 1.086043 1 110.603543 2 57.088771 0 +H 4 1.086150 1 110.900295 2 -62.983679 0 +C 1 1.546729 2 109.486310 3 118.168033 0 +H 8 1.088341 1 109.486310 2 49.635833 0 +H 8 1.088528 1 109.117561 2 166.519187 0 +C 8 1.541207 1 112.534337 2 -72.682088 0 +H 11 1.085876 8 110.586585 1 -60.813468 0 +H 11 1.086043 8 110.603543 1 179.266127 0 +H 11 1.086150 8 110.900295 1 59.193678 0 +$end + +PES scan, value: 165.0000 energy: -155.4658822402 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429033871 1.82e-01 + 2 -155.4412038241 1.09e-02 + 3 -155.4643835833 2.82e-03 + 4 -155.4658631026 3.28e-04 + 5 -155.4658821539 1.81e-05 + 6 -155.4658822202 3.25e-06 + 7 -155.4658822220 3.26e-07 + 8 -155.4658822220 5.04e-08 + 9 -155.4658822220 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4658822220 + Total energy in the final basis set = -155.4658822220 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882222 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053756 0.078426 0.083227 + 0.083227 0.083460 0.083460 0.103347 0.103349 0.120712 + 0.131891 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219560 0.219560 0.279310 0.284123 0.284123 + 0.349833 0.349833 0.350050 0.350050 0.352614 0.352614 + 0.352740 0.352740 0.352936 0.352936 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03323419 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03312011 + Step Taken. Stepsize is 0.253390 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.850881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23715786 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541178 + C ( 3) 2.566118 1.546638 + C ( 4) 3.940577 2.566118 1.541178 + H ( 5) 1.086047 2.175483 3.506464 4.734755 + H ( 6) 1.086163 2.179271 2.796100 4.239793 1.759794 + H ( 7) 1.085867 2.175132 2.844366 4.264813 1.760021 1.759184 + H ( 8) 2.089233 1.088329 2.168573 2.848280 2.407069 2.434437 + H ( 9) 2.227399 1.088540 2.159240 2.726661 2.571250 3.113527 + H ( 10) 2.726661 2.159240 1.088540 2.227399 3.747556 3.006343 + H ( 11) 2.848280 2.168573 1.088329 2.089233 3.811868 2.647754 + H ( 12) 4.264813 2.844366 2.175132 1.085867 4.955359 4.793664 + H ( 13) 4.734755 3.506464 2.175483 1.086047 5.626062 4.891577 + H ( 14) 4.239793 2.796100 2.179271 1.086163 4.891577 4.464241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011193 + H ( 9) 2.589744 1.752227 + H ( 10) 2.570280 3.046679 2.587008 + H ( 11) 3.266164 2.431069 3.046679 1.752227 + H ( 12) 4.459332 3.266164 2.570280 2.589744 3.011193 + H ( 13) 4.955359 3.811868 3.747556 2.571250 2.407069 1.760021 + H ( 14) 4.793664 2.647754 3.006343 3.113527 2.434437 1.759184 + H ( 13) + H ( 14) 1.759794 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450810972 1.82e-01 + 2 -155.4375499383 1.09e-02 + 3 -155.4607378731 2.82e-03 + 4 -155.4622189645 3.25e-04 + 5 -155.4622376935 1.84e-05 + 6 -155.4622377625 3.31e-06 + 7 -155.4622377645 3.97e-07 + 8 -155.4622377645 6.90e-08 + 9 -155.4622377645 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4622377645 + Total energy in the final basis set = -155.4622377645 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0319 -11.0318 -1.0273 -0.9429 -0.8271 -0.7582 + -0.6100 -0.5551 -0.5455 -0.5373 -0.4871 -0.4700 -0.4302 -0.4282 + -0.4141 + -- Virtual -- + 0.6019 0.6095 0.6475 0.6861 0.6897 0.7364 0.7465 0.7504 + 0.7674 0.7886 0.7990 0.8002 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177619 + 2 C -0.095454 + 3 C -0.095454 + 4 C -0.177619 + 5 H 0.057553 + 6 H 0.058311 + 7 H 0.054392 + 8 H 0.049673 + 9 H 0.053145 + 10 H 0.053145 + 11 H 0.049673 + 12 H 0.054392 + 13 H 0.057553 + 14 H 0.058311 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0560 + Tot 0.0560 + Quadrupole Moments (Debye-Ang) + XX -27.0468 XY -0.3015 YY -27.0444 + XZ 0.0000 YZ 0.0000 ZZ -26.4787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.7062 XYZ 0.2183 + YYZ 0.2152 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.8872 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1810 XXXY -79.0386 XXYY -86.1896 + XYYY -79.2717 YYYY -176.6714 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8992 XYZZ -25.7663 YYZZ -34.3025 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.6788 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005885 0.0012753 -0.0012754 0.0005886 0.0000351 0.0013726 + 2 -0.0001984 -0.0011556 0.0011552 0.0001987 -0.0000053 0.0020320 + 3 0.0155951 -0.0201608 -0.0201608 0.0155951 0.0001320 -0.0002126 + 7 8 9 10 11 12 + 1 -0.0014058 0.0066227 -0.0067520 0.0067520 -0.0066227 0.0014058 + 2 -0.0022078 0.0092612 -0.0074115 0.0074115 -0.0092612 0.0022078 + 3 -0.0001613 0.0015679 0.0032396 0.0032394 0.0015681 -0.0001613 + 13 14 + 1 -0.0000351 -0.0013726 + 2 0.0000053 -0.0020320 + 3 0.0001320 -0.0002125 + Max gradient component = 2.016E-02 + RMS gradient = 6.579E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462237765 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.518 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927896 0.045003 0.060779 0.078433 0.078439 0.083227 + 0.083277 0.083460 0.083808 0.103347 0.103349 0.131891 + 0.145941 0.160000 0.182225 0.219560 0.219706 0.279335 + 0.284123 0.284264 0.349833 0.349898 0.350050 0.350433 + 0.352614 0.352696 0.352740 0.352741 0.352936 0.353173 + 1.087552 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063047 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401802 + Step Taken. Stepsize is 0.168567 + + Maximum Tolerance Cnvgd? + Gradient 0.028670 0.000300 NO + Displacement 0.130398 0.001200 NO + Energy change 0.003644 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186815 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21382075 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.565682 1.545991 + C ( 4) 3.940938 2.565682 1.542016 + H ( 5) 1.086006 2.176065 3.505681 4.734565 + H ( 6) 1.085488 2.166384 2.778764 4.219832 1.761117 + H ( 7) 1.086635 2.189963 2.860854 4.286027 1.758461 1.759127 + H ( 8) 2.117366 1.089423 2.151464 2.811214 2.438416 2.448224 + H ( 9) 2.204042 1.087653 2.176870 2.763030 2.543783 3.087126 + H ( 10) 2.763030 2.176870 1.087653 2.204042 3.782963 3.033376 + H ( 11) 2.811214 2.151464 1.089423 2.117366 3.774924 2.586984 + H ( 12) 4.286027 2.860854 2.189963 1.086635 4.977124 4.794644 + H ( 13) 4.734565 3.505681 2.176065 1.086006 5.625044 4.869703 + H ( 14) 4.219832 2.778764 2.166384 1.085488 4.869703 4.420337 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042403 + H ( 9) 2.580457 1.750483 + H ( 10) 2.626220 3.051617 2.603514 + H ( 11) 3.239969 2.410589 3.051617 1.750483 + H ( 12) 4.505967 3.239969 2.626220 2.580457 3.042403 + H ( 13) 4.977124 3.774924 3.782963 2.543783 2.438416 1.758461 + H ( 14) 4.794644 2.586984 3.033376 3.087126 2.448224 1.759127 + H ( 13) + H ( 14) 1.761117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421302320 1.82e-01 + 2 -155.4399943275 1.09e-02 + 3 -155.4631960167 2.82e-03 + 4 -155.4646772765 3.28e-04 + 5 -155.4646963658 1.82e-05 + 6 -155.4646964329 3.28e-06 + 7 -155.4646964348 3.41e-07 + 8 -155.4646964348 5.50e-08 + 9 -155.4646964348 6.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4646964348 + Total energy in the final basis set = -155.4646964348 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9425 -0.8272 -0.7585 + -0.6097 -0.5554 -0.5453 -0.5364 -0.4857 -0.4696 -0.4312 -0.4309 + -0.4146 + -- Virtual -- + 0.6015 0.6146 0.6512 0.6833 0.6864 0.7361 0.7499 0.7501 + 0.7668 0.7851 0.7980 0.7998 0.8333 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.094762 + 3 C -0.094762 + 4 C -0.177865 + 5 H 0.057516 + 6 H 0.057383 + 7 H 0.055364 + 8 H 0.049980 + 9 H 0.052385 + 10 H 0.052385 + 11 H 0.049980 + 12 H 0.055364 + 13 H 0.057516 + 14 H 0.057383 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0507 + Tot 0.0507 + Quadrupole Moments (Debye-Ang) + XX -27.0527 XY -0.3111 YY -27.0535 + XZ 0.0000 YZ 0.0000 ZZ -26.4720 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4921 XYZ 0.0609 + YYZ 0.1387 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.9496 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.2450 XXXY -78.9951 XXYY -86.1402 + XYYY -79.2110 YYYY -176.7610 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8988 XYZZ -25.7612 YYZZ -34.2733 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7171 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001614 0.0002617 -0.0002617 0.0001614 0.0000027 -0.0003770 + 2 0.0004097 -0.0014021 0.0014019 -0.0004095 0.0000030 -0.0002481 + 3 0.0078944 -0.0127412 -0.0127412 0.0078944 -0.0002714 -0.0002070 + 7 8 9 10 11 12 + 1 0.0004658 0.0024644 -0.0024307 0.0024307 -0.0024644 -0.0004658 + 2 0.0003436 0.0050077 -0.0044662 0.0044663 -0.0050076 -0.0003436 + 3 -0.0001930 0.0023747 0.0031434 0.0031433 0.0023748 -0.0001930 + 13 14 + 1 -0.0000027 0.0003770 + 2 -0.0000030 0.0002481 + 3 -0.0002714 -0.0002070 + Max gradient component = 1.274E-02 + RMS gradient = 3.780E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464696435 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.998 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912165 0.035446 0.045013 0.068493 0.078432 0.083227 + 0.083290 0.084191 0.103346 0.103349 0.123935 0.159998 + 0.160000 0.207706 0.226356 0.279285 0.284123 0.285982 + 0.349917 0.351255 0.352736 0.352752 0.356974 1.112579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00242847 + Step Taken. Stepsize is 0.245525 + + Maximum Tolerance Cnvgd? + Gradient 0.008176 0.000300 NO + Displacement 0.176860 0.001200 NO + Energy change -0.002459 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206441 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21911813 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540701 + C ( 3) 2.568113 1.545079 + C ( 4) 3.943432 2.568113 1.540701 + H ( 5) 1.086050 2.175165 3.507524 4.736693 + H ( 6) 1.086082 2.171388 2.796282 4.235127 1.759069 + H ( 7) 1.085864 2.181472 2.849170 4.275408 1.760959 1.759285 + H ( 8) 2.148410 1.088791 2.143844 2.783455 2.473859 2.493364 + H ( 9) 2.171096 1.088236 2.182746 2.795820 2.506163 3.068845 + H ( 10) 2.795820 2.182746 1.088236 2.171096 3.807165 3.094394 + H ( 11) 2.783455 2.143844 1.088791 2.148410 3.757113 2.571387 + H ( 12) 4.275408 2.849170 2.181472 1.085864 4.961254 4.797349 + H ( 13) 4.736693 3.507524 2.175165 1.086050 5.627568 4.889154 + H ( 14) 4.235127 2.796282 2.171388 1.086082 4.889154 4.442691 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059676 + H ( 9) 2.531570 1.749572 + H ( 10) 2.644049 3.055010 2.580224 + H ( 11) 3.187323 2.431465 3.055010 1.749572 + H ( 12) 4.486651 3.187323 2.644049 2.531570 3.059676 + H ( 13) 4.961254 3.757113 3.807165 2.506163 2.473859 1.760959 + H ( 14) 4.797349 2.571387 3.094394 3.068845 2.493364 1.759285 + H ( 13) + H ( 14) 1.759069 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3462995951 1.82e-01 + 2 -155.4414932517 1.09e-02 + 3 -155.4646981857 2.82e-03 + 4 -155.4661770107 3.29e-04 + 5 -155.4661961946 1.81e-05 + 6 -155.4661962610 3.25e-06 + 7 -155.4661962629 3.24e-07 + 8 -155.4661962629 5.03e-08 + 9 -155.4661962629 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4661962629 + Total energy in the final basis set = -155.4661962629 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0318 -11.0318 -1.0275 -0.9428 -0.8275 -0.7584 + -0.6100 -0.5556 -0.5426 -0.5390 -0.4852 -0.4696 -0.4321 -0.4308 + -0.4155 + -- Virtual -- + 0.6003 0.6170 0.6526 0.6842 0.6869 0.7365 0.7503 0.7600 + 0.7680 0.7740 0.7982 0.8006 0.8322 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178113 + 2 C -0.094515 + 3 C -0.094515 + 4 C -0.178113 + 5 H 0.057702 + 6 H 0.056523 + 7 H 0.056417 + 8 H 0.050611 + 9 H 0.051375 + 10 H 0.051375 + 11 H 0.050611 + 12 H 0.056417 + 13 H 0.057702 + 14 H 0.056523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0253 + Tot 0.0253 + Quadrupole Moments (Debye-Ang) + XX -27.0377 XY -0.3093 YY -27.0726 + XZ 0.0000 YZ 0.0000 ZZ -26.4633 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2233 XYZ 0.0171 + YYZ 0.0978 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.4968 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.5190 XXXY -79.1521 XXYY -86.2200 + XYYY -79.3294 YYYY -176.7451 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9732 XYZZ -25.8188 YYZZ -34.2357 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7398 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004308 -0.0002200 0.0002200 -0.0004308 0.0000614 -0.0002306 + 2 -0.0003621 0.0012630 -0.0012631 0.0003622 0.0000592 -0.0002849 + 3 0.0007913 -0.0042623 -0.0042623 0.0007913 0.0004028 0.0002426 + 7 8 9 10 11 12 + 1 0.0000793 -0.0010300 0.0011733 -0.0011733 0.0010300 -0.0000793 + 2 0.0000712 0.0013657 -0.0014252 0.0014252 -0.0013657 -0.0000712 + 3 0.0002449 0.0010345 0.0015462 0.0015461 0.0010345 0.0002449 + 13 14 + 1 -0.0000614 0.0002306 + 2 -0.0000592 0.0002849 + 3 0.0004028 0.0002426 + Max gradient component = 4.262E-03 + RMS gradient = 1.215E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466196263 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.999 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.884105 0.022875 0.045020 0.078513 0.083297 0.084159 + 0.103349 0.103364 0.146659 0.160000 0.160419 0.217462 + 0.226686 0.279267 0.284123 0.286049 0.349928 0.351273 + 0.352614 0.352740 0.352744 0.352754 0.352936 0.357011 + 1.161654 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000791 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057058 + Step Taken. Stepsize is 0.143057 + + Maximum Tolerance Cnvgd? + Gradient 0.004486 0.000300 NO + Displacement 0.079113 0.001200 NO + Energy change -0.001500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24216814 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541231 + C ( 3) 2.564850 1.544484 + C ( 4) 3.939831 2.564850 1.541231 + H ( 5) 1.085920 2.174575 3.504718 4.732972 + H ( 6) 1.085897 2.175439 2.805035 4.241464 1.759382 + H ( 7) 1.086217 2.180422 2.835124 4.263885 1.760232 1.758897 + H ( 8) 2.160926 1.089009 2.153727 2.779084 2.486184 2.514579 + H ( 9) 2.162129 1.088330 2.173134 2.792953 2.496388 3.065077 + H ( 10) 2.792953 2.173134 1.088330 2.162129 3.795629 3.118287 + H ( 11) 2.779084 2.153727 1.089009 2.160926 3.763223 2.578551 + H ( 12) 4.263885 2.835124 2.180422 1.086217 4.942556 4.796289 + H ( 13) 4.732972 3.504718 2.174575 1.085920 5.624455 4.901647 + H ( 14) 4.241464 2.805035 2.175439 1.085897 4.901647 4.451350 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067862 + H ( 9) 2.515262 1.750310 + H ( 10) 2.627199 3.056901 2.537291 + H ( 11) 3.158833 2.475497 3.056901 1.750310 + H ( 12) 4.473993 3.158833 2.627199 2.515262 3.067862 + H ( 13) 4.942556 3.763223 3.795629 2.496388 2.486184 1.760232 + H ( 14) 4.796289 2.578551 3.118287 3.065077 2.514579 1.758897 + H ( 13) + H ( 14) 1.759382 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3448801923 1.82e-01 + 2 -155.4418732244 1.09e-02 + 3 -155.4650652567 2.82e-03 + 4 -155.4665436046 3.29e-04 + 5 -155.4665627443 1.81e-05 + 6 -155.4665628105 3.23e-06 + 7 -155.4665628123 3.22e-07 + 8 -155.4665628123 5.02e-08 + 9 -155.4665628123 6.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4665628123 + Total energy in the final basis set = -155.4665628123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0275 -0.9425 -0.8274 -0.7585 + -0.6101 -0.5556 -0.5417 -0.5393 -0.4855 -0.4695 -0.4326 -0.4312 + -0.4148 + -- Virtual -- + 0.6018 0.6168 0.6518 0.6835 0.6869 0.7371 0.7507 0.7641 + 0.7682 0.7691 0.7980 0.8005 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178151 + 2 C -0.094344 + 3 C -0.094344 + 4 C -0.178151 + 5 H 0.057552 + 6 H 0.056373 + 7 H 0.056489 + 8 H 0.050926 + 9 H 0.051156 + 10 H 0.051156 + 11 H 0.050926 + 12 H 0.056489 + 13 H 0.057552 + 14 H 0.056373 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0079 + Tot 0.0079 + Quadrupole Moments (Debye-Ang) + XX -27.0550 XY -0.3126 YY -27.0643 + XZ 0.0000 YZ 0.0000 ZZ -26.4598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0725 XYZ -0.0160 + YYZ 0.0396 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1512 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9964 XXXY -79.0260 XXYY -86.1215 + XYYY -79.1258 YYYY -176.7460 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8811 XYZZ -25.7792 YYZZ -34.2235 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7509 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001226 -0.0003735 0.0003735 0.0001226 -0.0001344 -0.0001121 + 2 0.0001363 0.0001689 -0.0001690 -0.0001363 -0.0001144 -0.0001565 + 3 -0.0002661 -0.0009838 -0.0009838 -0.0002661 0.0001732 -0.0000667 + 7 8 9 10 11 12 + 1 0.0002143 -0.0008786 0.0009866 -0.0009866 0.0008786 -0.0002143 + 2 0.0004181 -0.0002737 -0.0002682 0.0002682 0.0002738 -0.0004181 + 3 -0.0000266 0.0005009 0.0006692 0.0006691 0.0005009 -0.0000266 + 13 14 + 1 0.0001344 0.0001121 + 2 0.0001144 0.0001565 + 3 0.0001732 -0.0000667 + Max gradient component = 9.866E-04 + RMS gradient = 4.448E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466562812 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.858810 0.017957 0.045068 0.078388 0.083368 0.084117 + 0.103460 0.131891 0.135411 0.159996 0.162226 0.204851 + 0.230202 0.279909 0.286901 0.350061 0.351219 0.352750 + 0.352834 0.358835 1.200703 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000427 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00014883 + Step Taken. Stepsize is 0.069376 + + Maximum Tolerance Cnvgd? + Gradient 0.003454 0.000300 NO + Displacement 0.034689 0.001200 NO + Energy change -0.000367 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089380 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23102646 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541029 + C ( 3) 2.566053 1.545384 + C ( 4) 3.940887 2.566053 1.541029 + H ( 5) 1.086114 2.176242 3.507249 4.735860 + H ( 6) 1.086014 2.176328 2.812663 4.247263 1.759966 + H ( 7) 1.085936 2.176839 2.826736 4.256876 1.759679 1.759405 + H ( 8) 2.161656 1.088436 2.162610 2.785679 2.488910 2.518533 + H ( 9) 2.159327 1.088506 2.165004 2.789370 2.496267 3.063925 + H ( 10) 2.789370 2.165004 1.088506 2.159327 3.787231 3.130308 + H ( 11) 2.785679 2.162610 1.088436 2.161656 3.776475 2.592887 + H ( 12) 4.256876 2.826736 2.176839 1.085936 4.933119 4.794517 + H ( 13) 4.735860 3.507249 2.176242 1.086114 5.628898 4.913764 + H ( 14) 4.247263 2.812663 2.176328 1.086014 4.913764 4.456952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065644 + H ( 9) 2.506060 1.751463 + H ( 10) 2.612476 3.057031 2.507592 + H ( 11) 3.148251 2.503533 3.057031 1.751463 + H ( 12) 4.463429 3.148251 2.612476 2.506060 3.065644 + H ( 13) 4.933119 3.776475 3.787231 2.496267 2.488910 1.759679 + H ( 14) 4.794517 2.592887 3.130308 3.063925 2.518533 1.759405 + H ( 13) + H ( 14) 1.759966 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3447789616 1.82e-01 + 2 -155.4419546651 1.09e-02 + 3 -155.4651411937 2.82e-03 + 4 -155.4666193443 3.28e-04 + 5 -155.4666383692 1.80e-05 + 6 -155.4666384351 3.22e-06 + 7 -155.4666384369 3.17e-07 + 8 -155.4666384369 4.85e-08 + 9 -155.4666384369 5.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4666384369 + Total energy in the final basis set = -155.4666384369 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9427 -0.8273 -0.7584 + -0.6103 -0.5554 -0.5419 -0.5395 -0.4851 -0.4696 -0.4329 -0.4308 + -0.4151 + -- Virtual -- + 0.6007 0.6175 0.6522 0.6841 0.6874 0.7365 0.7506 0.7656 + 0.7677 0.7683 0.7979 0.8001 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178134 + 2 C -0.094406 + 3 C -0.094406 + 4 C -0.178134 + 5 H 0.057577 + 6 H 0.056380 + 7 H 0.056463 + 8 H 0.051079 + 9 H 0.051041 + 10 H 0.051041 + 11 H 0.051079 + 12 H 0.056463 + 13 H 0.057577 + 14 H 0.056380 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0007 + Tot 0.0007 + Quadrupole Moments (Debye-Ang) + XX -27.0485 XY -0.3094 YY -27.0774 + XZ 0.0000 YZ 0.0000 ZZ -26.4543 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0168 XYZ -0.0206 + YYZ 0.0109 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0346 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1753 XXXY -78.9987 XXYY -86.1573 + XYYY -79.1813 YYYY -176.6675 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9409 XYZZ -25.7947 YYZZ -34.2080 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7658 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001343 0.0001097 -0.0001097 -0.0001343 0.0001276 -0.0001365 + 2 -0.0000991 0.0001686 -0.0001686 0.0000991 0.0001160 -0.0001164 + 3 -0.0003236 0.0003862 0.0003862 -0.0003236 0.0000295 0.0000344 + 7 8 9 10 11 12 + 1 0.0000873 -0.0001712 0.0002301 -0.0002301 0.0001712 -0.0000873 + 2 -0.0000953 -0.0000722 0.0002097 -0.0002097 0.0000722 0.0000953 + 3 -0.0000093 -0.0000903 -0.0000268 -0.0000268 -0.0000903 -0.0000094 + 13 14 + 1 -0.0001276 0.0001365 + 2 -0.0001160 0.0001164 + 3 0.0000295 0.0000343 + Max gradient component = 3.862E-04 + RMS gradient = 1.608E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466638437 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019083 0.045037 0.078287 0.083495 0.084140 0.103562 + 0.122474 0.160052 0.167072 0.195809 0.234537 0.282549 + 0.288559 0.350155 0.351278 0.352747 0.353118 0.361447 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000768 + Step Taken. Stepsize is 0.007894 + + Maximum Tolerance Cnvgd? + Gradient 0.000730 0.000300 NO + Displacement 0.005449 0.001200 NO + Energy change -0.000076 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013643 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24946556 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541135 + C ( 3) 2.564677 1.544734 + C ( 4) 3.939432 2.564677 1.541135 + H ( 5) 1.085967 2.175109 3.505230 4.733379 + H ( 6) 1.086016 2.177493 2.813332 4.247745 1.759846 + H ( 7) 1.086036 2.177268 2.824896 4.255294 1.759871 1.759060 + H ( 8) 2.161345 1.088548 2.163432 2.785753 2.487365 2.519049 + H ( 9) 2.160843 1.088549 2.163136 2.785914 2.496550 3.065786 + H ( 10) 2.785914 2.163136 1.088549 2.160843 3.782839 3.129438 + H ( 11) 2.785753 2.163432 1.088548 2.161345 3.776634 2.595044 + H ( 12) 4.255294 2.824896 2.177268 1.086036 4.929754 4.794780 + H ( 13) 4.733379 3.505230 2.175109 1.085967 5.625705 4.913651 + H ( 14) 4.247745 2.813332 2.177493 1.086016 4.913651 4.458745 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065749 + H ( 9) 2.508132 1.751533 + H ( 10) 2.608014 3.056675 2.504299 + H ( 11) 3.147096 2.505850 3.056675 1.751533 + H ( 12) 4.462399 3.147096 2.608014 2.508132 3.065749 + H ( 13) 4.929754 3.776634 3.782839 2.496550 2.487365 1.759871 + H ( 14) 4.794780 2.595044 3.129438 3.065786 2.519049 1.759060 + H ( 13) + H ( 14) 1.759846 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452315816 1.82e-01 + 2 -155.4419641296 1.09e-02 + 3 -155.4651448913 2.82e-03 + 4 -155.4666226155 3.28e-04 + 5 -155.4666416289 1.80e-05 + 6 -155.4666416947 3.21e-06 + 7 -155.4666416965 3.18e-07 + 8 -155.4666416965 4.88e-08 + 9 -155.4666416965 5.96e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4666416965 + Total energy in the final basis set = -155.4666416965 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5394 -0.4854 -0.4696 -0.4329 -0.4310 + -0.4148 + -- Virtual -- + 0.6015 0.6173 0.6520 0.6836 0.6871 0.7369 0.7507 0.7655 + 0.7677 0.7684 0.7978 0.8002 0.8316 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178150 + 2 C -0.094367 + 3 C -0.094367 + 4 C -0.178150 + 5 H 0.057545 + 6 H 0.056421 + 7 H 0.056410 + 8 H 0.051061 + 9 H 0.051079 + 10 H 0.051079 + 11 H 0.051061 + 12 H 0.056410 + 13 H 0.057545 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0008 + Tot 0.0008 + Quadrupole Moments (Debye-Ang) + XX -27.0569 XY -0.3118 YY -27.0711 + XZ 0.0000 YZ 0.0000 ZZ -26.4547 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0234 XYZ -0.0154 + YYZ 0.0101 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0403 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9445 XXXY -78.9849 XXYY -86.1156 + XYYY -79.1090 YYYY -176.6779 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8884 XYZZ -25.7765 YYZZ -34.2108 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7632 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000749 -0.0000961 0.0000961 0.0000749 -0.0000650 -0.0000189 + 2 0.0000734 -0.0001041 0.0001041 -0.0000734 -0.0000556 0.0000755 + 3 0.0000219 0.0000783 0.0000783 0.0000219 0.0000527 -0.0000451 + 7 8 9 10 11 12 + 1 0.0000396 0.0000125 -0.0000620 0.0000620 -0.0000125 -0.0000396 + 2 0.0000210 -0.0000950 0.0000126 -0.0000126 0.0000950 -0.0000210 + 3 -0.0000315 -0.0000243 -0.0000520 -0.0000520 -0.0000243 -0.0000315 + 13 14 + 1 0.0000650 0.0000189 + 2 0.0000556 -0.0000755 + 3 0.0000527 -0.0000451 + Max gradient component = 1.041E-04 + RMS gradient = 5.990E-05 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466641697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019145 0.038166 0.078439 0.083688 0.084114 0.104931 + 0.117478 0.160074 0.175987 0.200398 0.247106 0.286048 + 0.325140 0.350673 0.351277 0.352753 0.356232 0.382960 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000117 + Step Taken. Stepsize is 0.004144 + + Maximum Tolerance Cnvgd? + Gradient 0.000296 0.000300 YES + Displacement 0.002856 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004361 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23994218 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3449210281 1.82e-01 + 2 -155.4419620834 1.09e-02 + 3 -155.4651454537 2.82e-03 + 4 -155.4666234108 3.28e-04 + 5 -155.4666424305 1.80e-05 + 6 -155.4666424964 3.21e-06 + 7 -155.4666424982 3.18e-07 + 8 -155.4666424982 4.87e-08 + 9 -155.4666424982 5.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4666424982 + Total energy in the final basis set = -155.4666424982 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6013 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7655 + 0.7677 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178149 + 2 C -0.094375 + 3 C -0.094375 + 4 C -0.178149 + 5 H 0.057557 + 6 H 0.056428 + 7 H 0.056406 + 8 H 0.051052 + 9 H 0.051082 + 10 H 0.051082 + 11 H 0.051052 + 12 H 0.056406 + 13 H 0.057557 + 14 H 0.056428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0005 + Tot 0.0005 + Quadrupole Moments (Debye-Ang) + XX -27.0537 XY -0.3111 YY -27.0730 + XZ 0.0000 YZ 0.0000 ZZ -26.4548 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0250 XYZ -0.0141 + YYZ 0.0100 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0331 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0533 XXXY -79.0007 XXYY -86.1360 + XYYY -79.1395 YYYY -176.6816 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9108 XYZZ -25.7855 YYZZ -34.2113 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000008 0.0000232 -0.0000232 -0.0000008 -0.0000088 -0.0000262 + 2 0.0000087 -0.0000261 0.0000261 -0.0000087 -0.0000042 0.0000319 + 3 0.0000604 0.0000057 0.0000057 0.0000604 0.0000507 -0.0000399 + 7 8 9 10 11 12 + 1 0.0000318 0.0000627 -0.0000595 0.0000595 -0.0000627 -0.0000318 + 2 -0.0000156 -0.0000271 0.0000191 -0.0000191 0.0000271 0.0000156 + 3 -0.0000310 -0.0000220 -0.0000239 -0.0000239 -0.0000220 -0.0000310 + 13 14 + 1 0.0000088 0.0000262 + 2 0.0000042 -0.0000319 + 3 0.0000507 -0.0000399 + Max gradient component = 6.266E-05 + RMS gradient = 3.294E-05 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466642498 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016101 0.021660 0.078524 0.083716 0.084207 0.105965 + 0.121656 0.160259 0.175791 0.197500 0.247034 0.286257 + 0.343745 0.350951 0.351294 0.352760 0.358553 0.455799 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000102 + Step Taken. Stepsize is 0.007457 + + Maximum Tolerance Cnvgd? + Gradient 0.000114 0.000300 YES + Displacement 0.004932 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Final energy is -155.466642498186 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088523 +H 1 1.088532 2 107.130506 +C 1 1.541110 2 109.311603 3 118.334093 0 +H 4 1.085998 1 110.749481 2 -179.221012 0 +H 4 1.086009 1 110.604959 2 -59.223355 0 +H 4 1.086020 1 110.743227 2 60.771242 0 +C 1 1.545037 2 109.236542 3 -118.240563 0 +H 8 1.088523 1 109.236542 2 -63.089682 0 +H 8 1.088532 1 109.262162 2 -179.988093 0 +C 8 1.541110 1 112.449765 2 58.455154 0 +H 11 1.085998 8 110.749481 1 59.276945 0 +H 11 1.086009 8 110.604959 1 179.274601 0 +H 11 1.086020 8 110.743227 1 -60.730801 0 +$end + +PES scan, value: 180.0000 energy: -155.4666424982 +------- Summary of potential scan: ------ + -180.0000 -155.4666462307 + -165.0000 -155.4658781610 + -150.0000 -155.4639988812 + -135.0000 -155.4620650340 + -120.0000 -155.4612373187 + -105.0000 -155.4620092434 + -90.0000 -155.4637468414 + -75.0000 -155.4650929797 + -60.0000 -155.4651809285 + -45.0000 -155.4638122986 + -30.0000 -155.4613127819 + -15.0000 -155.4588065276 + 0.0000 -155.4577196449 + 15.0000 -155.4588065140 + 30.0000 -155.4613127784 + 45.0000 -155.4638126846 + 60.0000 -155.4651799807 + 75.0000 -155.4650930094 + 90.0000 -155.4637471245 + 105.0000 -155.4620088131 + 120.0000 -155.4612373224 + 135.0000 -155.4620655754 + 150.0000 -155.4639993537 + 165.0000 -155.4658822402 + 180.0000 -155.4666424982 +----------------------------------------- + Total job time: 105.99s(wall), 1626.54s(cpu) + Tue Nov 28 23:41:36 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +