diff --git a/Gaussian/Gaussian09/issue1150.log b/Gaussian/Gaussian09/issue1150.log new file mode 100644 index 0000000..364bc2a --- /dev/null +++ b/Gaussian/Gaussian09/issue1150.log @@ -0,0 +1,925 @@ + Entering Gaussian System, Link 0=g09 + Input=gaussian.com + Output=gaussian.log + Initial command: + /opt/g09/l1.exe "/tmp/Gau-24062.inp" -scrdir="/tmp/" + Entering Link 1 = /opt/g09/l1.exe PID= 24063. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision E.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64M-G09RevE.01 30-Nov-2015 + 15-Feb-2021 + ****************************************** + %nproc=6 + Will use up to 6 processors via shared memory. + %mem=8gb + ------------------------------- + # PBE1PBE/Def2SVP scf=tight nmr + ------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=43,7=101,11=2,16=1,25=1,30=1,74=-13/1,2,8,3; + 4//1; + 5/5=2,32=2,38=5/2; + 8/6=1,10=90,11=11/1; + 10/13=100,45=16/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/9=1/99; + ------------ + ../qchem.out + ------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 3.96353 -0.58029 -0.00345 + C 4.75669 0.64859 -0.12506 + C 4.37694 1.93747 -0.26234 + C 3.05567 2.56907 -0.18532 + C 2.85792 3.79725 -0.83818 + C 1.99329 2.06873 0.59156 + C 1.65134 4.47872 -0.74441 + C 0.78679 2.74801 0.68265 + C 0.58029 3.96353 0.00345 + C -0.64859 4.75669 0.12506 + C -1.93747 4.37694 0.26234 + C -2.56907 3.05567 0.18532 + C -3.79725 2.85792 0.83818 + C -2.06873 1.99329 -0.59156 + C -4.47872 1.65134 0.74441 + C -2.74801 0.78679 -0.68265 + C -3.96353 0.58029 -0.00345 + C -4.75669 -0.64859 -0.12506 + C -4.37694 -1.93747 -0.26234 + C -3.05567 -2.56907 -0.18532 + C -2.85792 -3.79725 -0.83818 + C -1.99329 -2.06873 0.59156 + C -1.65134 -4.47872 -0.74441 + C -0.78679 -2.74801 0.68265 + C -0.58029 -3.96353 0.00345 + C 0.64859 -4.75669 0.12506 + C 1.93747 -4.37694 0.26234 + C 2.56907 -3.05567 0.18532 + C 3.79725 -2.85792 0.83818 + C 2.06873 -1.99329 -0.59156 + C 2.74801 -0.78679 -0.68265 + C 4.47872 -1.65134 0.74441 + H 5.84109 0.47679 -0.11812 + H 5.19385 2.65005 -0.43526 + H 3.67583 4.22874 -1.4244 + H 2.13034 1.14626 1.16129 + H 1.53169 5.43798 -1.25856 + H -0.0064 2.34687 1.31932 + H -0.47679 5.84109 0.11812 + H -2.65005 5.19385 0.43526 + H -4.22874 3.67583 1.4244 + H -1.14626 2.13034 -1.16129 + H -5.43798 1.53169 1.25856 + H -2.34687 -0.0064 -1.31932 + H -5.84109 -0.47679 -0.11812 + H -5.19385 -2.65005 -0.43526 + H -3.67583 -4.22874 -1.4244 + H -2.13034 -1.14626 1.16129 + H -1.53169 -5.43798 -1.25856 + H 0.0064 -2.34687 1.31932 + H 0.47679 -5.84109 0.11812 + H 2.65005 -5.19385 0.43526 + H 4.22874 -3.67583 1.4244 + H 1.14626 -2.13034 -1.16129 + H 2.34687 0.0064 -1.31932 + H 5.43798 -1.53169 1.25856 + Bq 0. 0. 0. + Bq 0. 0. 1. + Bq 0. 0. -1. + Bq 1.82088 3.27089 -0.08171 + Bq 1.48839 2.77411 -0.88337 + Bq 2.15338 3.76766 0.71995 + Bq 3.48236 0.97613 -0.11121 + Bq -3.48236 -0.97613 -0.11121 + + Symmetry turned off: + Cannot cope with ghost atoms or with translation vectors. + Stoichiometry C32H24 + Framework group C1[X(C32H24)] + NUMDOF-- NAT= 56 NAtoms= 64 + Deg. of freedom 0 + Full point group C1 NOp 1 + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.963530 -0.580290 -0.003450 + 2 6 0 4.756690 0.648590 -0.125060 + 3 6 0 4.376940 1.937470 -0.262340 + 4 6 0 3.055670 2.569070 -0.185320 + 5 6 0 2.857920 3.797250 -0.838180 + 6 6 0 1.993290 2.068730 0.591560 + 7 6 0 1.651340 4.478720 -0.744410 + 8 6 0 0.786790 2.748010 0.682650 + 9 6 0 0.580290 3.963530 0.003450 + 10 6 0 -0.648590 4.756690 0.125060 + 11 6 0 -1.937470 4.376940 0.262340 + 12 6 0 -2.569070 3.055670 0.185320 + 13 6 0 -3.797250 2.857920 0.838180 + 14 6 0 -2.068730 1.993290 -0.591560 + 15 6 0 -4.478720 1.651340 0.744410 + 16 6 0 -2.748010 0.786790 -0.682650 + 17 6 0 -3.963530 0.580290 -0.003450 + 18 6 0 -4.756690 -0.648590 -0.125060 + 19 6 0 -4.376940 -1.937470 -0.262340 + 20 6 0 -3.055670 -2.569070 -0.185320 + 21 6 0 -2.857920 -3.797250 -0.838180 + 22 6 0 -1.993290 -2.068730 0.591560 + 23 6 0 -1.651340 -4.478720 -0.744410 + 24 6 0 -0.786790 -2.748010 0.682650 + 25 6 0 -0.580290 -3.963530 0.003450 + 26 6 0 0.648590 -4.756690 0.125060 + 27 6 0 1.937470 -4.376940 0.262340 + 28 6 0 2.569070 -3.055670 0.185320 + 29 6 0 3.797250 -2.857920 0.838180 + 30 6 0 2.068730 -1.993290 -0.591560 + 31 6 0 2.748010 -0.786790 -0.682650 + 32 6 0 4.478720 -1.651340 0.744410 + 33 1 0 5.841090 0.476790 -0.118120 + 34 1 0 5.193850 2.650050 -0.435260 + 35 1 0 3.675830 4.228740 -1.424400 + 36 1 0 2.130340 1.146260 1.161290 + 37 1 0 1.531690 5.437980 -1.258560 + 38 1 0 -0.006400 2.346870 1.319320 + 39 1 0 -0.476790 5.841090 0.118120 + 40 1 0 -2.650050 5.193850 0.435260 + 41 1 0 -4.228740 3.675830 1.424400 + 42 1 0 -1.146260 2.130340 -1.161290 + 43 1 0 -5.437980 1.531690 1.258560 + 44 1 0 -2.346870 -0.006400 -1.319320 + 45 1 0 -5.841090 -0.476790 -0.118120 + 46 1 0 -5.193850 -2.650050 -0.435260 + 47 1 0 -3.675830 -4.228740 -1.424400 + 48 1 0 -2.130340 -1.146260 1.161290 + 49 1 0 -1.531690 -5.437980 -1.258560 + 50 1 0 0.006400 -2.346870 1.319320 + 51 1 0 0.476790 -5.841090 0.118120 + 52 1 0 2.650050 -5.193850 0.435260 + 53 1 0 4.228740 -3.675830 1.424400 + 54 1 0 1.146260 -2.130340 -1.161290 + 55 1 0 2.346870 0.006400 -1.319320 + 56 1 0 5.437980 -1.531690 1.258560 + 57 0 0 0.000000 0.000000 0.000000 + 58 0 0 0.000000 0.000000 1.000000 + 59 0 0 0.000000 0.000000 -1.000000 + 60 0 0 1.820883 3.270885 -0.081708 + 61 0 0 1.488386 2.774112 -0.883371 + 62 0 0 2.153381 3.767658 0.719954 + 63 0 0 3.482355 0.976130 -0.111210 + 64 0 0 -3.482355 -0.976130 -0.111210 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.1338750 0.1338750 0.0693825 + Standard basis: def2SVP (5D, 7F) + Warning: center 57 has no basis functions! + Warning: center 58 has no basis functions! + Warning: center 59 has no basis functions! + Warning: center 60 has no basis functions! + Warning: center 61 has no basis functions! + Warning: center 62 has no basis functions! + Warning: center 63 has no basis functions! + Warning: center 64 has no basis functions! + 568 basis functions, 968 primitive gaussians, 600 cartesian basis functions + 108 alpha electrons 108 beta electrons + nuclear repulsion energy 2805.2316246304 Hartrees. + NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 34980 NPrTT= 127748 LenC2= 29245 LenP2D= 70148. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 568 RedAO= T EigKep= 2.58D-04 NBF= 568 + NBsUse= 568 1.00D-06 EigRej= -1.00D+00 NBFU= 568 + ExpMin= 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 1137 IAlg= 4 N= 568 NDim= 568 NE2= 1889114 trying DSYEV. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + DSYEVD-2 returned Info= 162733 IAlg= 4 N= 568 NDim= 568 NE2= 1888471 trying DSYEV. + SCF Done: E(RPBE1PBE) = -1231.48008419 A.U. after 14 cycles + NFock= 14 Conv=0.54D-08 -V/T= 2.0109 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 568 + NBasis= 568 NAE= 108 NBE= 108 NFC= 0 NFV= 0 + NROrb= 568 NOA= 108 NOB= 108 NVA= 460 NVB= 460 + Differentiating once with respect to magnetic field using GIAOs. + Electric field/nuclear overlap derivatives assumed to be zero. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 64 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 34980 NPrTT= 127748 LenC2= 34981 LenP2D= 127748. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. + 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 4.02D+02 1.22D+01. + AX will form 3 AO Fock derivatives at one time. + 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 3.53D+00 1.08D+00. + 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 9.66D-03 2.27D-02. + 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.37D-05 2.21D-03. + 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.69D-07 8.70D-05. + 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 5.23D-10 4.01D-06. + 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 2.59D-12 3.43D-07. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 21 with 3 vectors. + Calculating GIAO nuclear magnetic shielding tensors. + SCF GIAO Magnetic shielding tensor (ppm): + 1 C Isotropic = 58.2117 Anisotropy = 179.5869 + XX= 47.7762 YX= -49.6690 ZX= -56.7422 + XY= -47.0903 YY= 4.8016 ZY= 45.0596 + XZ= -53.9619 YZ= 55.4624 ZZ= 122.0574 + Eigenvalues: -28.0899 24.7887 177.9363 + 2 C Isotropic = 62.6090 Anisotropy = 130.0302 + XX= -27.4257 YX= -13.8768 ZX= 7.3059 + XY= -1.7400 YY= 67.1769 ZY= 0.1729 + XZ= 16.3814 YZ= 12.6808 ZZ= 148.0759 + Eigenvalues: -28.9262 67.4574 149.2958 + 3 C Isotropic = 62.8412 Anisotropy = 128.1560 + XX= -7.3886 YX= -30.5190 ZX= 21.2327 + XY= -44.1006 YY= 49.7536 ZY= 8.3710 + XZ= 10.4365 YZ= 12.7282 ZZ= 146.1585 + Eigenvalues: -27.8571 68.1021 148.2785 + 4 C Isotropic = 59.0756 Anisotropy = 180.0510 + XX= 1.6784 YX= 48.2683 ZX= 43.2911 + XY= 45.2154 YY= 51.0312 ZY= 59.8921 + XZ= 36.1787 YZ= 64.6341 ZZ= 124.5173 + Eigenvalues: -26.5365 24.6538 179.1097 + 5 C Isotropic = 62.3769 Anisotropy = 162.6386 + XX= 21.9164 YX= -5.5717 ZX= 65.2790 + XY= -1.7801 YY= 61.9364 ZY= 67.5208 + XZ= 68.7624 YZ= 63.2778 ZZ= 103.2779 + Eigenvalues: -32.0891 48.4171 170.8026 + 6 C Isotropic = 67.2382 Anisotropy = 173.1836 + XX= 57.7462 YX= 30.5536 ZX= 34.2613 + XY= 29.7554 YY= 36.4191 ZY= 86.3846 + XZ= 23.6993 YZ= 94.6722 ZZ= 107.5492 + Eigenvalues: -26.2594 45.2800 182.6939 + 7 C Isotropic = 63.2905 Anisotropy = 163.7378 + XX= 60.4648 YX= 26.4284 ZX= 32.6431 + XY= 23.8722 YY= 19.1015 ZY= 82.7068 + XZ= 24.7570 YZ= 84.3150 ZZ= 110.3052 + Eigenvalues: -31.0271 48.4496 172.4490 + 8 C Isotropic = 66.5452 Anisotropy = 171.6419 + XX= 29.1917 YX= 8.4910 ZX= 65.1359 + XY= 6.2444 YY= 71.4172 ZY= 69.3818 + XZ= 77.3690 YZ= 69.2461 ZZ= 99.0267 + Eigenvalues: -27.4428 46.1054 180.9732 + 9 C Isotropic = 58.2117 Anisotropy = 179.5869 + XX= 4.8016 YX= 47.0903 ZX= 45.0596 + XY= 49.6690 YY= 47.7762 ZY= 56.7422 + XZ= 55.4624 YZ= 53.9619 ZZ= 122.0574 + Eigenvalues: -28.0899 24.7887 177.9363 + 10 C Isotropic = 62.6090 Anisotropy = 130.0302 + XX= 67.1769 YX= 1.7400 ZX= 0.1729 + XY= 13.8768 YY= -27.4257 ZY= -7.3059 + XZ= 12.6808 YZ= -16.3814 ZZ= 148.0759 + Eigenvalues: -28.9262 67.4574 149.2958 + 11 C Isotropic = 62.8412 Anisotropy = 128.1560 + XX= 49.7536 YX= 44.1006 ZX= 8.3710 + XY= 30.5190 YY= -7.3886 ZY= -21.2327 + XZ= 12.7282 YZ= -10.4365 ZZ= 146.1585 + Eigenvalues: -27.8571 68.1021 148.2785 + 12 C Isotropic = 59.0756 Anisotropy = 180.0510 + XX= 51.0312 YX= -45.2154 ZX= 59.8920 + XY= -48.2683 YY= 1.6784 ZY= -43.2911 + XZ= 64.6341 YZ= -36.1787 ZZ= 124.5173 + Eigenvalues: -26.5365 24.6538 179.1097 + 13 C Isotropic = 62.3769 Anisotropy = 162.6386 + XX= 61.9364 YX= 1.7801 ZX= 67.5208 + XY= 5.5717 YY= 21.9164 ZY= -65.2790 + XZ= 63.2778 YZ= -68.7624 ZZ= 103.2779 + Eigenvalues: -32.0891 48.4171 170.8026 + 14 C Isotropic = 67.2382 Anisotropy = 173.1836 + XX= 36.4191 YX= -29.7554 ZX= 86.3846 + XY= -30.5536 YY= 57.7462 ZY= -34.2613 + XZ= 94.6722 YZ= -23.6993 ZZ= 107.5492 + Eigenvalues: -26.2594 45.2800 182.6939 + 15 C Isotropic = 63.2905 Anisotropy = 163.7378 + XX= 19.1015 YX= -23.8722 ZX= 82.7068 + XY= -26.4284 YY= 60.4648 ZY= -32.6431 + XZ= 84.3150 YZ= -24.7570 ZZ= 110.3052 + Eigenvalues: -31.0271 48.4496 172.4490 + 16 C Isotropic = 66.5452 Anisotropy = 171.6419 + XX= 71.4172 YX= -6.2444 ZX= 69.3818 + XY= -8.4910 YY= 29.1917 ZY= -65.1359 + XZ= 69.2461 YZ= -77.3690 ZZ= 99.0267 + Eigenvalues: -27.4428 46.1054 180.9732 + 17 C Isotropic = 58.2117 Anisotropy = 179.5869 + XX= 47.7762 YX= -49.6690 ZX= 56.7422 + XY= -47.0903 YY= 4.8016 ZY= -45.0596 + XZ= 53.9619 YZ= -55.4624 ZZ= 122.0574 + Eigenvalues: -28.0899 24.7887 177.9363 + 18 C Isotropic = 62.6090 Anisotropy = 130.0302 + XX= -27.4257 YX= -13.8768 ZX= -7.3059 + XY= -1.7400 YY= 67.1769 ZY= -0.1729 + XZ= -16.3814 YZ= -12.6808 ZZ= 148.0759 + Eigenvalues: -28.9262 67.4574 149.2958 + 19 C Isotropic = 62.8412 Anisotropy = 128.1560 + XX= -7.3886 YX= -30.5190 ZX= -21.2327 + XY= -44.1006 YY= 49.7536 ZY= -8.3710 + XZ= -10.4365 YZ= -12.7282 ZZ= 146.1585 + Eigenvalues: -27.8571 68.1021 148.2785 + 20 C Isotropic = 59.0756 Anisotropy = 180.0510 + XX= 1.6784 YX= 48.2683 ZX= -43.2911 + XY= 45.2154 YY= 51.0312 ZY= -59.8920 + XZ= -36.1787 YZ= -64.6341 ZZ= 124.5173 + Eigenvalues: -26.5365 24.6538 179.1097 + 21 C Isotropic = 62.3769 Anisotropy = 162.6386 + XX= 21.9164 YX= -5.5717 ZX= -65.2790 + XY= -1.7801 YY= 61.9364 ZY= -67.5208 + XZ= -68.7624 YZ= -63.2778 ZZ= 103.2779 + Eigenvalues: -32.0891 48.4171 170.8026 + 22 C Isotropic = 67.2382 Anisotropy = 173.1836 + XX= 57.7462 YX= 30.5536 ZX= -34.2613 + XY= 29.7554 YY= 36.4191 ZY= -86.3846 + XZ= -23.6993 YZ= -94.6722 ZZ= 107.5492 + Eigenvalues: -26.2594 45.2800 182.6939 + 23 C Isotropic = 63.2905 Anisotropy = 163.7378 + XX= 60.4648 YX= 26.4284 ZX= -32.6431 + XY= 23.8722 YY= 19.1015 ZY= -82.7068 + XZ= -24.7570 YZ= -84.3150 ZZ= 110.3052 + Eigenvalues: -31.0271 48.4496 172.4490 + 24 C Isotropic = 66.5452 Anisotropy = 171.6419 + XX= 29.1917 YX= 8.4910 ZX= -65.1359 + XY= 6.2444 YY= 71.4172 ZY= -69.3818 + XZ= -77.3690 YZ= -69.2461 ZZ= 99.0267 + Eigenvalues: -27.4428 46.1054 180.9732 + 25 C Isotropic = 58.2117 Anisotropy = 179.5869 + XX= 4.8016 YX= 47.0903 ZX= -45.0596 + XY= 49.6690 YY= 47.7762 ZY= -56.7422 + XZ= -55.4624 YZ= -53.9619 ZZ= 122.0574 + Eigenvalues: -28.0899 24.7887 177.9363 + 26 C Isotropic = 62.6090 Anisotropy = 130.0302 + XX= 67.1769 YX= 1.7400 ZX= -0.1729 + XY= 13.8768 YY= -27.4257 ZY= 7.3059 + XZ= -12.6808 YZ= 16.3814 ZZ= 148.0759 + Eigenvalues: -28.9262 67.4574 149.2958 + 27 C Isotropic = 62.8412 Anisotropy = 128.1560 + XX= 49.7536 YX= 44.1006 ZX= -8.3710 + XY= 30.5190 YY= -7.3886 ZY= 21.2327 + XZ= -12.7282 YZ= 10.4365 ZZ= 146.1585 + Eigenvalues: -27.8571 68.1021 148.2785 + 28 C Isotropic = 59.0756 Anisotropy = 180.0510 + XX= 51.0312 YX= -45.2154 ZX= -59.8920 + XY= -48.2683 YY= 1.6784 ZY= 43.2911 + XZ= -64.6341 YZ= 36.1787 ZZ= 124.5173 + Eigenvalues: -26.5365 24.6538 179.1097 + 29 C Isotropic = 62.3769 Anisotropy = 162.6386 + XX= 61.9364 YX= 1.7801 ZX= -67.5208 + XY= 5.5717 YY= 21.9164 ZY= 65.2790 + XZ= -63.2778 YZ= 68.7624 ZZ= 103.2779 + Eigenvalues: -32.0891 48.4171 170.8026 + 30 C Isotropic = 67.2382 Anisotropy = 173.1836 + XX= 36.4191 YX= -29.7554 ZX= -86.3846 + XY= -30.5536 YY= 57.7462 ZY= 34.2613 + XZ= -94.6722 YZ= 23.6993 ZZ= 107.5492 + Eigenvalues: -26.2594 45.2800 182.6939 + 31 C Isotropic = 66.5452 Anisotropy = 171.6419 + XX= 71.4172 YX= -6.2444 ZX= -69.3818 + XY= -8.4910 YY= 29.1917 ZY= 65.1359 + XZ= -69.2461 YZ= 77.3690 ZZ= 99.0267 + Eigenvalues: -27.4428 46.1054 180.9732 + 32 C Isotropic = 63.2905 Anisotropy = 163.7378 + XX= 19.1015 YX= -23.8722 ZX= -82.7068 + XY= -26.4284 YY= 60.4648 ZY= 32.6431 + XZ= -84.3150 YZ= 24.7570 ZZ= 110.3052 + Eigenvalues: -31.0271 48.4496 172.4490 + 33 H Isotropic = 25.2899 Anisotropy = 5.4347 + XX= 24.7287 YX= 0.3303 ZX= 0.4116 + XY= 0.0546 YY= 28.3881 ZY= -1.8782 + XZ= -0.8145 YZ= -1.6665 ZZ= 22.7529 + Eigenvalues: 22.2339 24.7228 28.9131 + 34 H Isotropic = 25.3554 Anisotropy = 5.6271 + XX= 26.0170 YX= -1.9207 ZX= 0.1026 + XY= -1.9576 YY= 27.5246 ZY= -1.6262 + XZ= 1.2469 YZ= -0.5930 ZZ= 22.5247 + Eigenvalues: 22.2673 24.6921 29.1068 + 35 H Isotropic = 24.4040 Anisotropy = 5.7554 + XX= 25.0241 YX= -2.3582 ZX= 0.1388 + XY= -1.9057 YY= 26.4053 ZY= -2.0869 + XZ= 0.6511 YZ= -0.6812 ZZ= 21.7825 + Eigenvalues: 21.3871 23.5839 28.2409 + 36 H Isotropic = 22.8032 Anisotropy = 11.0418 + XX= 27.4996 YX= -3.6362 ZX= -2.2453 + XY= -2.7432 YY= 24.8628 ZY= 1.2814 + XZ= -2.2079 YZ= 1.9166 ZZ= 16.0471 + Eigenvalues: 15.5143 22.7309 30.1644 + 37 H Isotropic = 24.4128 Anisotropy = 5.7886 + XX= 27.5152 YX= -0.0619 ZX= -2.5464 + XY= -0.5419 YY= 23.6421 ZY= -0.7806 + XZ= -1.7525 YZ= 0.3031 ZZ= 22.0812 + Eigenvalues: 21.2889 23.6777 28.2719 + 38 H Isotropic = 22.8808 Anisotropy = 10.4628 + XX= 27.8312 YX= -2.6639 ZX= 1.5815 + XY= -3.5357 YY= 24.3433 ZY= -0.5872 + XZ= 1.7515 YZ= -0.3830 ZZ= 16.4680 + Eigenvalues: 16.2284 22.5580 29.8560 + 39 H Isotropic = 25.2899 Anisotropy = 5.4347 + XX= 28.3881 YX= -0.0546 ZX= -1.8782 + XY= -0.3303 YY= 24.7287 ZY= -0.4116 + XZ= -1.6665 YZ= 0.8145 ZZ= 22.7529 + Eigenvalues: 22.2339 24.7228 28.9131 + 40 H Isotropic = 25.3554 Anisotropy = 5.6271 + XX= 27.5246 YX= 1.9576 ZX= -1.6262 + XY= 1.9207 YY= 26.0170 ZY= -0.1026 + XZ= -0.5930 YZ= -1.2469 ZZ= 22.5247 + Eigenvalues: 22.2673 24.6921 29.1068 + 41 H Isotropic = 24.4040 Anisotropy = 5.7554 + XX= 26.4053 YX= 1.9057 ZX= -2.0869 + XY= 2.3582 YY= 25.0241 ZY= -0.1388 + XZ= -0.6812 YZ= -0.6511 ZZ= 21.7825 + Eigenvalues: 21.3871 23.5839 28.2409 + 42 H Isotropic = 22.8032 Anisotropy = 11.0418 + XX= 24.8628 YX= 2.7432 ZX= 1.2814 + XY= 3.6362 YY= 27.4996 ZY= 2.2453 + XZ= 1.9166 YZ= 2.2079 ZZ= 16.0471 + Eigenvalues: 15.5143 22.7309 30.1644 + 43 H Isotropic = 24.4128 Anisotropy = 5.7886 + XX= 23.6421 YX= 0.5419 ZX= -0.7806 + XY= 0.0619 YY= 27.5152 ZY= 2.5464 + XZ= 0.3031 YZ= 1.7525 ZZ= 22.0812 + Eigenvalues: 21.2889 23.6777 28.2719 + 44 H Isotropic = 22.8808 Anisotropy = 10.4628 + XX= 24.3433 YX= 3.5357 ZX= -0.5872 + XY= 2.6639 YY= 27.8312 ZY= -1.5815 + XZ= -0.3830 YZ= -1.7515 ZZ= 16.4680 + Eigenvalues: 16.2284 22.5580 29.8560 + 45 H Isotropic = 25.2899 Anisotropy = 5.4347 + XX= 24.7287 YX= 0.3303 ZX= -0.4116 + XY= 0.0546 YY= 28.3881 ZY= 1.8782 + XZ= 0.8145 YZ= 1.6665 ZZ= 22.7529 + Eigenvalues: 22.2339 24.7228 28.9131 + 46 H Isotropic = 25.3554 Anisotropy = 5.6271 + XX= 26.0170 YX= -1.9207 ZX= -0.1026 + XY= -1.9576 YY= 27.5246 ZY= 1.6262 + XZ= -1.2469 YZ= 0.5930 ZZ= 22.5247 + Eigenvalues: 22.2673 24.6921 29.1068 + 47 H Isotropic = 24.4040 Anisotropy = 5.7554 + XX= 25.0241 YX= -2.3582 ZX= -0.1388 + XY= -1.9057 YY= 26.4053 ZY= 2.0869 + XZ= -0.6511 YZ= 0.6812 ZZ= 21.7825 + Eigenvalues: 21.3871 23.5839 28.2409 + 48 H Isotropic = 22.8032 Anisotropy = 11.0418 + XX= 27.4996 YX= -3.6362 ZX= 2.2453 + XY= -2.7432 YY= 24.8628 ZY= -1.2814 + XZ= 2.2079 YZ= -1.9166 ZZ= 16.0471 + Eigenvalues: 15.5143 22.7309 30.1644 + 49 H Isotropic = 24.4128 Anisotropy = 5.7886 + XX= 27.5152 YX= -0.0619 ZX= 2.5464 + XY= -0.5419 YY= 23.6421 ZY= 0.7806 + XZ= 1.7525 YZ= -0.3031 ZZ= 22.0812 + Eigenvalues: 21.2889 23.6777 28.2719 + 50 H Isotropic = 22.8808 Anisotropy = 10.4628 + XX= 27.8312 YX= -2.6639 ZX= -1.5815 + XY= -3.5357 YY= 24.3433 ZY= 0.5872 + XZ= -1.7515 YZ= 0.3830 ZZ= 16.4680 + Eigenvalues: 16.2284 22.5580 29.8560 + 51 H Isotropic = 25.2899 Anisotropy = 5.4347 + XX= 28.3881 YX= -0.0546 ZX= 1.8782 + XY= -0.3303 YY= 24.7287 ZY= 0.4116 + XZ= 1.6665 YZ= -0.8145 ZZ= 22.7529 + Eigenvalues: 22.2339 24.7228 28.9131 + 52 H Isotropic = 25.3554 Anisotropy = 5.6271 + XX= 27.5246 YX= 1.9576 ZX= 1.6262 + XY= 1.9207 YY= 26.0170 ZY= 0.1026 + XZ= 0.5930 YZ= 1.2469 ZZ= 22.5247 + Eigenvalues: 22.2673 24.6921 29.1068 + 53 H Isotropic = 24.4040 Anisotropy = 5.7554 + XX= 26.4053 YX= 1.9057 ZX= 2.0869 + XY= 2.3582 YY= 25.0241 ZY= 0.1388 + XZ= 0.6812 YZ= 0.6511 ZZ= 21.7825 + Eigenvalues: 21.3871 23.5839 28.2409 + 54 H Isotropic = 22.8032 Anisotropy = 11.0418 + XX= 24.8628 YX= 2.7432 ZX= -1.2814 + XY= 3.6362 YY= 27.4996 ZY= -2.2453 + XZ= -1.9166 YZ= -2.2079 ZZ= 16.0471 + Eigenvalues: 15.5143 22.7309 30.1644 + 55 H Isotropic = 22.8808 Anisotropy = 10.4628 + XX= 24.3433 YX= 3.5357 ZX= 0.5872 + XY= 2.6639 YY= 27.8312 ZY= 1.5815 + XZ= 0.3830 YZ= 1.7515 ZZ= 16.4680 + Eigenvalues: 16.2284 22.5580 29.8560 + 56 H Isotropic = 24.4128 Anisotropy = 5.7886 + XX= 23.6421 YX= 0.5419 ZX= 0.7806 + XY= 0.0619 YY= 27.5152 ZY= -2.5464 + XZ= -0.3031 YZ= -1.7525 ZZ= 22.0812 + Eigenvalues: 21.2889 23.6777 28.2719 + 57 Bq Isotropic = -0.4438 Anisotropy = 7.9057 + XX= 4.8266 YX= 0.3555 ZX= -0.0000 + XY= -0.3555 YY= 4.8266 ZY= 0.0000 + XZ= -0.0000 YZ= 0.0000 ZZ= -10.9847 + Eigenvalues: -10.9847 4.8266 4.8266 + 58 Bq Isotropic = -0.5409 Anisotropy = 7.0334 + XX= 3.7582 YX= -0.1181 ZX= -0.0000 + XY= -0.6821 YY= 3.7374 ZY= 0.0000 + XZ= -0.0000 YZ= 0.0000 ZZ= -9.1183 + Eigenvalues: -9.1183 3.3476 4.1480 + 59 Bq Isotropic = -0.5409 Anisotropy = 7.0334 + XX= 3.7374 YX= 0.6821 ZX= -0.0000 + XY= 0.1181 YY= 3.7582 ZY= 0.0000 + XZ= 0.0000 YZ= -0.0000 ZZ= -9.1183 + Eigenvalues: -9.1183 3.3476 4.1480 + 60 Bq Isotropic = 6.4439 Anisotropy = 4.2605 + XX= 8.2854 YX= 0.5547 ZX= 0.1841 + XY= 0.5484 YY= 8.9693 ZY= 0.3948 + XZ= -0.0149 YZ= 0.0569 ZZ= 2.0769 + Eigenvalues: 2.0688 7.9786 9.2842 + 61 Bq Isotropic = 7.5935 Anisotropy = 19.5392 + XX= 5.6301 YX= 3.7069 ZX= 5.8842 + XY= 3.6896 YY= 8.2451 ZY= 8.7487 + XZ= 5.9315 YZ= 9.0803 ZZ= 8.9054 + Eigenvalues: -0.8660 3.0270 20.6196 + 62 Bq Isotropic = 9.7510 Anisotropy = 21.6670 + XX= 5.9539 YX= 3.9627 ZX= 6.6289 + XY= 3.9455 YY= 9.1304 ZY= 9.8678 + XZ= 5.8578 YZ= 8.6014 ZZ= 14.1688 + Eigenvalues: 1.7764 3.2810 24.1957 + 63 Bq Isotropic = -4.3749 Anisotropy = 19.4399 + XX= 4.6455 YX= -1.0532 ZX= -0.5442 + XY= -1.0416 YY= 8.1656 ZY= -5.3767 + XZ= -2.0481 YZ= 0.3022 ZZ= -25.9359 + Eigenvalues: -26.1846 4.4747 8.5850 + 64 Bq Isotropic = -4.3750 Anisotropy = 19.4400 + XX= 4.6455 YX= -1.0532 ZX= 0.5442 + XY= -1.0416 YY= 8.1656 ZY= 5.3767 + XZ= 2.0481 YZ= -0.3022 ZZ= -25.9359 + Eigenvalues: -26.1846 4.4747 8.5850 + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -10.25091 -10.25089 -10.25089 -10.25088 -10.25074 + Alpha occ. eigenvalues -- -10.25074 -10.25074 -10.25073 -10.24610 -10.24608 + Alpha occ. eigenvalues -- -10.24608 -10.24606 -10.24540 -10.24539 -10.24539 + Alpha occ. eigenvalues -- -10.24538 -10.24223 -10.24223 -10.24223 -10.24223 + Alpha occ. eigenvalues -- -10.24176 -10.24176 -10.24176 -10.24175 -10.24075 + Alpha occ. eigenvalues -- -10.24075 -10.24075 -10.24074 -10.24015 -10.24012 + Alpha occ. eigenvalues -- -10.24012 -10.24010 -0.89206 -0.88725 -0.88725 + Alpha occ. eigenvalues -- -0.88039 -0.84084 -0.82374 -0.82374 -0.78897 + Alpha occ. eigenvalues -- -0.78852 -0.76709 -0.76499 -0.76499 -0.76265 + Alpha occ. eigenvalues -- -0.74642 -0.74642 -0.71301 -0.67628 -0.64329 + Alpha occ. eigenvalues -- -0.64329 -0.63284 -0.62407 -0.62407 -0.62108 + Alpha occ. eigenvalues -- -0.60908 -0.57115 -0.57052 -0.57052 -0.56952 + Alpha occ. eigenvalues -- -0.54172 -0.51727 -0.51727 -0.51147 -0.49240 + Alpha occ. eigenvalues -- -0.49240 -0.49053 -0.48035 -0.46093 -0.46093 + Alpha occ. eigenvalues -- -0.45728 -0.45610 -0.44296 -0.44210 -0.44210 + Alpha occ. eigenvalues -- -0.44087 -0.43677 -0.43490 -0.43314 -0.43314 + Alpha occ. eigenvalues -- -0.42628 -0.40783 -0.40783 -0.39744 -0.39494 + Alpha occ. eigenvalues -- -0.38912 -0.38912 -0.37834 -0.36816 -0.35805 + Alpha occ. eigenvalues -- -0.35805 -0.35566 -0.35354 -0.35354 -0.35313 + Alpha occ. eigenvalues -- -0.34339 -0.34090 -0.32049 -0.32049 -0.28554 + Alpha occ. eigenvalues -- -0.28110 -0.27701 -0.27081 -0.27081 -0.26384 + Alpha occ. eigenvalues -- -0.23448 -0.23448 -0.20351 + Alpha virt. eigenvalues -- -0.07855 -0.04485 -0.04485 -0.01976 -0.00548 + Alpha virt. eigenvalues -- -0.00548 0.00719 0.01130 0.01706 0.06381 + Alpha virt. eigenvalues -- 0.06381 0.06725 0.07681 0.07771 0.07771 + Alpha virt. eigenvalues -- 0.07880 0.08442 0.09184 0.09785 0.10349 + Alpha virt. eigenvalues -- 0.10349 0.12868 0.12868 0.12943 0.13093 + Alpha virt. eigenvalues -- 0.14114 0.14114 0.15228 0.15364 0.15364 + Alpha virt. eigenvalues -- 0.16539 0.17061 0.17061 0.17390 0.17556 + Alpha virt. eigenvalues -- 0.18539 0.19926 0.19926 0.20606 0.21101 + Alpha virt. eigenvalues -- 0.22376 0.23673 0.23673 0.25009 0.26641 + Alpha virt. eigenvalues -- 0.28472 0.28555 0.28555 0.29246 0.29667 + Alpha virt. eigenvalues -- 0.29667 0.29716 0.30305 0.30759 0.31000 + Alpha virt. eigenvalues -- 0.31000 0.32235 0.32235 0.32269 0.33467 + Alpha virt. eigenvalues -- 0.34132 0.35787 0.35787 0.36120 0.37377 + Alpha virt. eigenvalues -- 0.37377 0.38002 0.38068 0.39131 0.39155 + Alpha virt. eigenvalues -- 0.39155 0.39820 0.40233 0.41368 0.41807 + Alpha virt. eigenvalues -- 0.41807 0.43024 0.43024 0.43244 0.43244 + Alpha virt. eigenvalues -- 0.43344 0.43552 0.43724 0.44047 0.44107 + Alpha virt. eigenvalues -- 0.45564 0.45564 0.45852 0.46772 0.46772 + Alpha virt. eigenvalues -- 0.46869 0.48007 0.48168 0.48168 0.48281 + Alpha virt. eigenvalues -- 0.49885 0.50011 0.50150 0.50672 0.51064 + Alpha virt. eigenvalues -- 0.51064 0.51132 0.51652 0.51652 0.52636 + Alpha virt. eigenvalues -- 0.53432 0.53432 0.53731 0.54198 0.55680 + Alpha virt. eigenvalues -- 0.55680 0.55692 0.56771 0.56771 0.56814 + Alpha virt. eigenvalues -- 0.58270 0.59649 0.59649 0.59944 0.61515 + Alpha virt. eigenvalues -- 0.62385 0.63798 0.64154 0.64154 0.65032 + Alpha virt. eigenvalues -- 0.65227 0.65370 0.66062 0.66062 0.66222 + Alpha virt. eigenvalues -- 0.66861 0.66861 0.67175 0.67175 0.68369 + Alpha virt. eigenvalues -- 0.68408 0.68591 0.68591 0.68901 0.69133 + Alpha virt. eigenvalues -- 0.69133 0.69606 0.69987 0.70307 0.70454 + Alpha virt. eigenvalues -- 0.70454 0.70639 0.70726 0.71306 0.71376 + Alpha virt. eigenvalues -- 0.72034 0.72034 0.72123 0.73388 0.73960 + Alpha virt. eigenvalues -- 0.73975 0.74087 0.74087 0.75055 0.75225 + Alpha virt. eigenvalues -- 0.75225 0.76654 0.76720 0.76720 0.78406 + Alpha virt. eigenvalues -- 0.79389 0.79571 0.79616 0.79616 0.80441 + Alpha virt. eigenvalues -- 0.81290 0.81290 0.82115 0.82139 0.82139 + Alpha virt. eigenvalues -- 0.83541 0.86234 0.86569 0.86569 0.86917 + Alpha virt. eigenvalues -- 0.87148 0.87148 0.87383 0.88088 0.90526 + Alpha virt. eigenvalues -- 0.91382 0.91382 0.92727 0.92727 0.92821 + Alpha virt. eigenvalues -- 0.93930 0.94911 0.94911 0.96463 0.97301 + Alpha virt. eigenvalues -- 1.00443 1.02020 1.02478 1.02478 1.03806 + Alpha virt. eigenvalues -- 1.06411 1.06411 1.07652 1.07712 1.08431 + Alpha virt. eigenvalues -- 1.09231 1.12471 1.13133 1.13133 1.14368 + Alpha virt. eigenvalues -- 1.14368 1.16045 1.18396 1.20560 1.20560 + Alpha virt. eigenvalues -- 1.23025 1.23912 1.24014 1.24014 1.24391 + Alpha virt. eigenvalues -- 1.25776 1.26653 1.26653 1.27754 1.27892 + Alpha virt. eigenvalues -- 1.27892 1.28269 1.29020 1.29535 1.29535 + Alpha virt. eigenvalues -- 1.30691 1.31186 1.31777 1.31777 1.32185 + Alpha virt. eigenvalues -- 1.32826 1.33502 1.33844 1.33844 1.34550 + Alpha virt. eigenvalues -- 1.34966 1.34966 1.35008 1.35841 1.42583 + Alpha virt. eigenvalues -- 1.43172 1.43172 1.44625 1.50542 1.51301 + Alpha virt. eigenvalues -- 1.52829 1.52829 1.53232 1.53232 1.56449 + Alpha virt. eigenvalues -- 1.58120 1.62791 1.62873 1.63169 1.63169 + Alpha virt. eigenvalues -- 1.65065 1.66216 1.66216 1.67245 1.67302 + Alpha virt. eigenvalues -- 1.67799 1.67819 1.67819 1.68436 1.71259 + Alpha virt. eigenvalues -- 1.71259 1.71585 1.71953 1.73482 1.73482 + Alpha virt. eigenvalues -- 1.73864 1.74517 1.74517 1.75083 1.75374 + Alpha virt. eigenvalues -- 1.76075 1.76075 1.76376 1.76580 1.76896 + Alpha virt. eigenvalues -- 1.77695 1.77695 1.78215 1.78621 1.79110 + Alpha virt. eigenvalues -- 1.79952 1.79952 1.80509 1.80675 1.80675 + Alpha virt. eigenvalues -- 1.80677 1.82794 1.82794 1.82880 1.83651 + Alpha virt. eigenvalues -- 1.85163 1.85320 1.85320 1.86840 1.86935 + Alpha virt. eigenvalues -- 1.88626 1.88626 1.88763 1.89228 1.89228 + Alpha virt. eigenvalues -- 1.89457 1.90483 1.92005 1.92739 1.92739 + Alpha virt. eigenvalues -- 1.93690 1.96471 1.97337 1.97337 1.97530 + Alpha virt. eigenvalues -- 1.98336 1.99006 1.99517 2.00175 2.00175 + Alpha virt. eigenvalues -- 2.00496 2.00704 2.00704 2.04302 2.04348 + Alpha virt. eigenvalues -- 2.04551 2.04551 2.05895 2.05895 2.07374 + Alpha virt. eigenvalues -- 2.07415 2.07415 2.07665 2.07749 2.09888 + Alpha virt. eigenvalues -- 2.10023 2.10023 2.10058 2.10231 2.14623 + Alpha virt. eigenvalues -- 2.14674 2.15103 2.15103 2.16112 2.16128 + Alpha virt. eigenvalues -- 2.16564 2.16622 2.16622 2.18589 2.18710 + Alpha virt. eigenvalues -- 2.18710 2.19393 2.19794 2.19794 2.21122 + Alpha virt. eigenvalues -- 2.21903 2.21903 2.24430 2.25764 2.28642 + Alpha virt. eigenvalues -- 2.28642 2.28688 2.29042 2.32084 2.32760 + Alpha virt. eigenvalues -- 2.33008 2.33008 2.34522 2.34538 2.34662 + Alpha virt. eigenvalues -- 2.34662 2.35725 2.35849 2.35849 2.36874 + Alpha virt. eigenvalues -- 2.37318 2.38236 2.38324 2.38324 2.39392 + Alpha virt. eigenvalues -- 2.42407 2.42407 2.43125 2.45367 2.45367 + Alpha virt. eigenvalues -- 2.48153 2.48475 2.51954 2.52297 2.52297 + Alpha virt. eigenvalues -- 2.54555 2.56558 2.60246 2.60815 2.60815 + Alpha virt. eigenvalues -- 2.62903 2.63159 2.63159 2.63401 2.64041 + Alpha virt. eigenvalues -- 2.65430 2.65843 2.65843 2.67737 2.67737 + Alpha virt. eigenvalues -- 2.68057 2.68951 2.69003 2.72355 2.72355 + Alpha virt. eigenvalues -- 2.74145 2.75838 2.76479 2.76479 2.78808 + Alpha virt. eigenvalues -- 2.80019 2.81037 2.81037 2.81429 2.81643 + Alpha virt. eigenvalues -- 2.81643 2.82796 2.83346 2.88865 2.88865 + Alpha virt. eigenvalues -- 2.89141 2.89575 2.89601 2.91034 2.91034 + Alpha virt. eigenvalues -- 2.91159 2.93653 2.94642 2.94642 2.97162 + Alpha virt. eigenvalues -- 3.00871 3.06196 3.06196 3.08001 3.13808 + Alpha virt. eigenvalues -- 3.13808 3.13918 3.14236 3.18141 3.20626 + Alpha virt. eigenvalues -- 3.20626 3.26688 3.35586 3.39932 3.39932 + Alpha virt. eigenvalues -- 3.43324 3.59536 3.62886 3.62886 3.66351 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.016896 + 2 C -0.017897 + 3 C -0.011277 + 4 C -0.007427 + 5 C -0.027676 + 6 C -0.021765 + 7 C -0.022146 + 8 C -0.019175 + 9 C -0.016896 + 10 C -0.017897 + 11 C -0.011277 + 12 C -0.007427 + 13 C -0.027676 + 14 C -0.021765 + 15 C -0.022146 + 16 C -0.019175 + 17 C -0.016896 + 18 C -0.017897 + 19 C -0.011277 + 20 C -0.007427 + 21 C -0.027676 + 22 C -0.021765 + 23 C -0.022146 + 24 C -0.019175 + 25 C -0.016896 + 26 C -0.017897 + 27 C -0.011277 + 28 C -0.007427 + 29 C -0.027676 + 30 C -0.021765 + 31 C -0.019175 + 32 C -0.022146 + 33 H 0.031695 + 34 H 0.026911 + 35 H 0.011340 + 36 H 0.033811 + 37 H 0.011045 + 38 H 0.029458 + 39 H 0.031695 + 40 H 0.026911 + 41 H 0.011340 + 42 H 0.033811 + 43 H 0.011045 + 44 H 0.029458 + 45 H 0.031695 + 46 H 0.026911 + 47 H 0.011340 + 48 H 0.033811 + 49 H 0.011045 + 50 H 0.029458 + 51 H 0.031695 + 52 H 0.026911 + 53 H 0.011340 + 54 H 0.033811 + 55 H 0.029458 + 56 H 0.011045 + 57 Bq 0.000000 + 58 Bq 0.000000 + 59 Bq 0.000000 + 60 Bq 0.000000 + 61 Bq 0.000000 + 62 Bq 0.000000 + 63 Bq 0.000000 + 64 Bq 0.000000 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.016896 + 2 C 0.013797 + 3 C 0.015633 + 4 C -0.007427 + 5 C -0.016336 + 6 C 0.012046 + 7 C -0.011101 + 8 C 0.010284 + 9 C -0.016896 + 10 C 0.013797 + 11 C 0.015633 + 12 C -0.007427 + 13 C -0.016336 + 14 C 0.012046 + 15 C -0.011101 + 16 C 0.010284 + 17 C -0.016896 + 18 C 0.013797 + 19 C 0.015633 + 20 C -0.007427 + 21 C -0.016336 + 22 C 0.012046 + 23 C -0.011101 + 24 C 0.010284 + 25 C -0.016896 + 26 C 0.013797 + 27 C 0.015633 + 28 C -0.007427 + 29 C -0.016336 + 30 C 0.012046 + 31 C 0.010284 + 32 C -0.011101 + 57 Bq 0.000000 + 58 Bq 0.000000 + 59 Bq 0.000000 + 60 Bq 0.000000 + 61 Bq 0.000000 + 62 Bq 0.000000 + 63 Bq 0.000000 + 64 Bq 0.000000 + Electronic spatial extent (au): = 14698.5840 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -169.2720 YY= -169.2720 ZZ= -189.9655 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 6.8978 YY= 6.8978 ZZ= -13.7957 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 + XXY= -0.0000 XXZ= 22.1367 XZZ= -0.0000 YZZ= 0.0000 + YYZ= -22.1367 XYZ= -50.3975 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9347.5750 YYYY= -9347.5750 ZZZZ= -617.5729 XXXY= 56.3999 + XXXZ= -0.0000 YYYX= -56.3999 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -3191.9296 XXZZ= -1841.9712 YYZZ= -1841.9712 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 + N-N= 2.805231624630D+03 E-N=-8.459947610920D+03 KE= 1.218230387766D+03 + 1\1\GINC-MAGRID-MAC-13\SP\RPBE1PBE\def2SVP\C32H24\CMFP2\15-Feb-2021\0\ + \# PBE1PBE/Def2SVP scf=tight nmr\\../qchem.out\\0,1\C,0,3.96353,-0.580 + 29,-0.00345\C,0,4.75669,0.64859,-0.12506\C,0,4.37694,1.93747,-0.26234\ + C,0,3.05567,2.56907,-0.18532\C,0,2.85792,3.79725,-0.83818\C,0,1.99329, + 2.06873,0.59156\C,0,1.65134,4.47872,-0.74441\C,0,0.78679,2.74801,0.682 + 65\C,0,0.58029,3.96353,0.00345\C,0,-0.64859,4.75669,0.12506\C,0,-1.937 + 47,4.37694,0.26234\C,0,-2.56907,3.05567,0.18532\C,0,-3.79725,2.85792,0 + .83818\C,0,-2.06873,1.99329,-0.59156\C,0,-4.47872,1.65134,0.74441\C,0, + -2.74801,0.78679,-0.68265\C,0,-3.96353,0.58029,-0.00345\C,0,-4.75669,- + 0.64859,-0.12506\C,0,-4.37694,-1.93747,-0.26234\C,0,-3.05567,-2.56907, + -0.18532\C,0,-2.85792,-3.79725,-0.83818\C,0,-1.99329,-2.06873,0.59156\ + C,0,-1.65134,-4.47872,-0.74441\C,0,-0.78679,-2.74801,0.68265\C,0,-0.58 + 029,-3.96353,0.00345\C,0,0.64859,-4.75669,0.12506\C,0,1.93747,-4.37694 + ,0.26234\C,0,2.56907,-3.05567,0.18532\C,0,3.79725,-2.85792,0.83818\C,0 + ,2.06873,-1.99329,-0.59156\C,0,2.74801,-0.78679,-0.68265\C,0,4.47872,- + 1.65134,0.74441\H,0,5.84109,0.47679,-0.11812\H,0,5.19385,2.65005,-0.43 + 526\H,0,3.67583,4.22874,-1.4244\H,0,2.13034,1.14626,1.16129\H,0,1.5316 + 9,5.43798,-1.25856\H,0,-0.0064,2.34687,1.31932\H,0,-0.47679,5.84109,0. + 11812\H,0,-2.65005,5.19385,0.43526\H,0,-4.22874,3.67583,1.4244\H,0,-1. + 14626,2.13034,-1.16129\H,0,-5.43798,1.53169,1.25856\H,0,-2.34687,-0.00 + 64,-1.31932\H,0,-5.84109,-0.47679,-0.11812\H,0,-5.19385,-2.65005,-0.43 + 526\H,0,-3.67583,-4.22874,-1.4244\H,0,-2.13034,-1.14626,1.16129\H,0,-1 + .53169,-5.43798,-1.25856\H,0,0.0064,-2.34687,1.31932\H,0,0.47679,-5.84 + 109,0.11812\H,0,2.65005,-5.19385,0.43526\H,0,4.22874,-3.67583,1.4244\H + ,0,1.14626,-2.13034,-1.16129\H,0,2.34687,0.0064,-1.31932\H,0,5.43798,- + 1.53169,1.25856\Bq,0,0.,0.,0.\Bq,0,0.,0.,1.\Bq,0,0.,0.,-1.\Bq,0,1.8208 + 8333,3.270885,-0.08170833\Bq,0,1.48838579,2.77411245,-0.88337062\Bq,0, + 2.15338087,3.76765755,0.71995395\Bq,0,3.482355,0.97613,-0.11121\Bq,0,- + 3.482355,-0.97613,-0.11121\\Version=EM64M-G09RevE.01\HF=-1231.4800842\ + RMSD=5.426e-09\Dipole=0.,0.,0.\Quadrupole=5.1283642,5.1283641,-10.2567 + 283,0.,0.,0.\PG=C01 [X(C32H24)]\\@ + + + "PERFECTION IS NOT AN ACCIDENT" + -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY + Job cpu time: 0 days 0 hours 42 minutes 7.6 seconds. + File lengths (MBytes): RWF= 190 Int= 0 D2E= 0 Chk= 23 Scr= 1 + Normal termination of Gaussian 09 at Mon Feb 15 16:22:33 2021. diff --git a/regressionfiles.txt b/regressionfiles.txt index 672caf0..64310b6 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -273,6 +273,7 @@ Gaussian/Gaussian09/relaxed_PES_testH2.log Gaussian/Gaussian09/stopiter_gaussian.out Gaussian/Gaussian09/trithiolane_polar.log Gaussian/Gaussian09/water_gaussian.inp.log +Gaussian/Gaussian09/issue1150.log Gaussian/Gaussian16/H3_natcharge.log Gaussian/Gaussian16/naturalspinorbitals_parsing.log Gaussian/Gaussian16/output.txt.issue754.log