diff --git a/ORCA/ORCA5.0/steom_orbs.log b/ORCA/ORCA5.0/steom_orbs.log new file mode 100644 index 0000000..2c1c11a --- /dev/null +++ b/ORCA/ORCA5.0/steom_orbs.log @@ -0,0 +1,4403 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVDZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + +----- AuxC basis set information ----- +Your calculation utilizes the auxiliary basis: cc-pVDZ/C + H-He, B, Ne, Al-Ar, Ga-Br : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Li-Be, Na-Mg : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + C-F : Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Kr : Obtained from the TURBOMOLE 7.0 basis set library + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + S function revised in Sep. 2009 + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = QA_PF.inp +| 1> ! STEOM-DLPNO-CCSD NOCOSX cc-pVDZ/C cc-pVDZ NormalPNO TightSCF +| 2> %Pal NProcs 8 end +| 3> %MaxCore 5000 +| 4> %SCF +| 5> AutoTRAH True +| 6> CNVDamp False +| 7> CNVZerner False +| 8> end +| 9> %mdci +| 10> MaxIter 200 +| 11> NRoots 2 +| 12> DoTriplet true +| 13> STEOMSOC false +| 14> DoDbfilter false +| 15> DoSTEOMNatTransOrb True +| 16> DoStoreSTEOM True +| 17> end +| 18> *xyz 0 1 +| 19> C 4.68216000 2.46369000 -0.93778000 +| 20> C 4.06346000 3.67035000 -0.59965000 +| 21> C 2.76491000 3.64530000 -0.12994000 +| 22> C 2.08756000 2.43388000 0.04788000 +| 23> C 2.74194000 1.21667000 -0.21377000 +| 24> C 4.03548000 1.25257000 -0.75598000 +| 25> N 2.06526000 -0.00000000 0.00000000 +| 26> C 2.74194000 -1.21667000 0.21377000 +| 27> C 0.67600000 0.00000000 0.00000000 +| 28> C -0.04373000 1.19344000 0.19857000 +| 29> C -1.43535000 1.17426000 0.20383000 +| 30> C -2.16259000 0.00000000 -0.00000000 +| 31> C -1.43535000 -1.17425000 -0.20383000 +| 32> C -0.04373000 -1.19344000 -0.19857000 +| 33> C 4.68215000 -2.46369000 0.93778000 +| 34> C 4.03548000 -1.25258000 0.75599000 +| 35> C 2.08756000 -2.43388000 -0.04788000 +| 36> C 2.76491000 -3.64530000 0.12993000 +| 37> C 4.06346000 -3.67035000 0.59965000 +| 38> C 0.65706000 2.47191000 0.39213000 +| 39> C 0.65706000 -2.47190000 -0.39214000 +| 40> O 0.08168000 -3.49854000 -0.72836000 +| 41> O 0.08168000 3.49855000 0.72835000 +| 42> C -3.63859000 0.00000000 -0.00000000 +| 43> C -4.35567000 0.84874000 0.85223000 +| 44> C -5.74426000 0.85605000 0.85745000 +| 45> C -6.41881000 -0.00000000 0.00000000 +| 46> C -5.74426000 -0.85605000 -0.85745000 +| 47> C -4.35567000 -0.84874000 -0.85223000 +| 48> F -7.75790000 -0.00000000 0.00000000 +| 49> H 5.67978000 2.46557000 -1.36660000 +| 50> H 4.58370000 4.61230000 -0.73837000 +| 51> H 2.21269000 4.55228000 0.09519000 +| 52> H 4.52209000 0.33426000 -1.05990000 +| 53> H -1.93192000 2.12834000 0.35456000 +| 54> H -1.93192000 -2.12833000 -0.35456000 +| 55> H 5.67978000 -2.46557000 1.36661000 +| 56> H 4.52208000 -0.33426000 1.05991000 +| 57> H 2.21270000 -4.55228000 -0.09520000 +| 58> H 4.58369000 -4.61230000 0.73837000 +| 59> H -3.81980000 1.49714000 1.53896000 +| 60> H -6.30712000 1.50410000 1.52018000 +| 61> H -6.30712000 -1.50410000 -1.52018000 +| 62> H -3.81980000 -1.49713000 -1.53896000 +| 63> ** ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.682160 2.463690 -0.937780 + C 4.063460 3.670350 -0.599650 + C 2.764910 3.645300 -0.129940 + C 2.087560 2.433880 0.047880 + C 2.741940 1.216670 -0.213770 + C 4.035480 1.252570 -0.755980 + N 2.065260 -0.000000 0.000000 + C 2.741940 -1.216670 0.213770 + C 0.676000 0.000000 0.000000 + C -0.043730 1.193440 0.198570 + C -1.435350 1.174260 0.203830 + C -2.162590 0.000000 -0.000000 + C -1.435350 -1.174250 -0.203830 + C -0.043730 -1.193440 -0.198570 + C 4.682150 -2.463690 0.937780 + C 4.035480 -1.252580 0.755990 + C 2.087560 -2.433880 -0.047880 + C 2.764910 -3.645300 0.129930 + C 4.063460 -3.670350 0.599650 + C 0.657060 2.471910 0.392130 + C 0.657060 -2.471900 -0.392140 + O 0.081680 -3.498540 -0.728360 + O 0.081680 3.498550 0.728350 + C -3.638590 0.000000 -0.000000 + C -4.355670 0.848740 0.852230 + C -5.744260 0.856050 0.857450 + C -6.418810 -0.000000 0.000000 + C -5.744260 -0.856050 -0.857450 + C -4.355670 -0.848740 -0.852230 + F -7.757900 -0.000000 0.000000 + H 5.679780 2.465570 -1.366600 + H 4.583700 4.612300 -0.738370 + H 2.212690 4.552280 0.095190 + H 4.522090 0.334260 -1.059900 + H -1.931920 2.128340 0.354560 + H -1.931920 -2.128330 -0.354560 + H 5.679780 -2.465570 1.366610 + H 4.522080 -0.334260 1.059910 + H 2.212700 -4.552280 -0.095200 + H 4.583690 -4.612300 0.738370 + H -3.819800 1.497140 1.538960 + H -6.307120 1.504100 1.520180 + H -6.307120 -1.504100 -1.520180 + H -3.819800 -1.497130 -1.538960 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.848000 4.655699 -1.772147 + 1 C 6.0000 0 12.011 7.678827 6.935956 -1.133174 + 2 C 6.0000 0 12.011 5.224923 6.888619 -0.245551 + 3 C 6.0000 0 12.011 3.944917 4.599367 0.090480 + 4 C 6.0000 0 12.011 5.181516 2.299173 -0.403967 + 5 C 6.0000 0 12.011 7.625952 2.367014 -1.428595 + 6 N 7.0000 0 14.007 3.902776 -0.000000 0.000000 + 7 C 6.0000 0 12.011 5.181516 -2.299173 0.403967 + 8 C 6.0000 0 12.011 1.277455 0.000000 0.000000 + 9 C 6.0000 0 12.011 -0.082638 2.255275 0.375243 + 10 C 6.0000 0 12.011 -2.712418 2.219030 0.385183 + 11 C 6.0000 0 12.011 -4.086703 0.000000 -0.000000 + 12 C 6.0000 0 12.011 -2.712418 -2.219011 -0.385183 + 13 C 6.0000 0 12.011 -0.082638 -2.255275 -0.375243 + 14 C 6.0000 0 12.011 8.847981 -4.655699 1.772147 + 15 C 6.0000 0 12.011 7.625952 -2.367033 1.428614 + 16 C 6.0000 0 12.011 3.944917 -4.599367 -0.090480 + 17 C 6.0000 0 12.011 5.224923 -6.888619 0.245532 + 18 C 6.0000 0 12.011 7.678827 -6.935956 1.133174 + 19 C 6.0000 0 12.011 1.241663 4.671233 0.741018 + 20 C 6.0000 0 12.011 1.241663 -4.671214 -0.741037 + 21 O 8.0000 0 15.999 0.154353 -6.611282 -1.376401 + 22 O 8.0000 0 15.999 0.154353 6.611301 1.376382 + 23 C 6.0000 0 12.011 -6.875939 0.000000 -0.000000 + 24 C 6.0000 0 12.011 -8.231023 1.603886 1.610481 + 25 C 6.0000 0 12.011 -10.855078 1.617700 1.620346 + 26 C 6.0000 0 12.011 -12.129793 -0.000000 0.000000 + 27 C 6.0000 0 12.011 -10.855078 -1.617700 -1.620346 + 28 C 6.0000 0 12.011 -8.231023 -1.603886 -1.610481 + 29 F 9.0000 0 18.998 -14.660306 -0.000000 0.000000 + 30 H 1.0000 0 1.008 10.733229 4.659252 -2.582500 + 31 H 1.0000 0 1.008 8.661938 8.715984 -1.395317 + 32 H 1.0000 0 1.008 4.181378 8.602562 0.179883 + 33 H 1.0000 0 1.008 8.545512 0.631660 -2.002921 + 34 H 1.0000 0 1.008 -3.650800 4.021980 0.670021 + 35 H 1.0000 0 1.008 -3.650800 -4.021961 -0.670021 + 36 H 1.0000 0 1.008 10.733229 -4.659252 2.582519 + 37 H 1.0000 0 1.008 8.545493 -0.631660 2.002940 + 38 H 1.0000 0 1.008 4.181397 -8.602562 -0.179902 + 39 H 1.0000 0 1.008 8.661919 -8.715984 1.395317 + 40 H 1.0000 0 1.008 -7.218376 2.829185 2.908213 + 41 H 1.0000 0 1.008 -11.918729 2.842337 2.872724 + 42 H 1.0000 0 1.008 -11.918729 -2.842337 -2.872724 + 43 H 1.0000 0 1.008 -7.218376 -2.829166 -2.908213 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397551409609 0.00000000 0.00000000 + C 2 1 0 1.381118057626 118.87238389 0.00000000 + C 3 2 1 1.399271736047 120.93434158 2.02247756 + C 4 3 2 1.406511319187 120.02474028 1.94405031 + C 1 2 3 1.384939679842 121.10256684 357.26929038 + N 5 4 3 1.408502511251 119.72209291 178.38301187 + C 7 5 4 1.408502511251 122.57365698 202.54590464 + C 7 5 4 1.389260000000 118.71317151 22.54590464 + C 9 7 5 1.407742999059 120.74814060 340.58819916 + C 10 9 7 1.391762107689 120.00416299 180.39631469 + C 11 10 9 1.396177364843 122.13155714 359.18224214 + C 12 11 10 1.396168954317 117.21727526 0.41133313 + C 13 12 11 1.391762245536 122.13217255 0.41157812 + C 8 7 5 2.417367205164 151.24111713 25.31358147 + C 15 8 7 1.384924952877 30.09469609 1.53573995 + C 8 7 5 1.406511319187 119.72209291 202.54590464 + C 17 8 7 1.399270465278 120.02485833 178.38256303 + C 18 17 8 1.381121458598 120.93418731 1.94495928 + C 10 9 7 1.470733707576 120.79006431 0.85703816 + C 14 13 12 1.470726330967 119.20475360 178.72923718 + O 21 14 13 1.223967206423 122.77120811 9.62086403 + O 20 10 9 1.223967206423 122.77128447 189.16440028 + C 12 11 10 1.476000000000 121.39125706 180.41141206 + C 24 12 11 1.400306854550 120.80299469 324.72981882 + C 25 24 12 1.388619052368 121.16842563 179.92785876 + C 26 25 24 1.386744319440 118.74046870 0.14168445 + C 27 26 25 1.386744319440 121.78797269 359.93011419 + C 28 27 26 1.388619052368 118.74046870 359.93011419 + F 27 26 25 1.339090000000 119.10601366 179.93011419 + H 1 2 3 1.085880191918 120.05098431 176.21170563 + H 2 1 3 1.084971289251 120.42343719 182.17782751 + H 3 2 1 1.085469099376 122.25619970 183.55013446 + H 6 1 2 1.082797263850 119.66727002 177.74478854 + H 11 10 9 1.086080081854 116.46075570 180.43851594 + H 13 12 11 1.086080081854 121.39524307 179.09382810 + H 15 8 7 1.085893328187 148.93084887 2.35511278 + H 16 15 8 1.082801250830 119.66825762 178.30748921 + H 18 17 8 1.085464012024 116.79345218 180.49701571 + H 19 18 17 1.084966494321 120.66739100 179.83849874 + H 25 24 12 1.085899309236 119.60992828 358.47250476 + H 26 25 24 1.084431295657 121.63252797 179.47317038 + H 28 27 26 1.084431295657 119.62365400 180.58489147 + H 29 28 27 1.085893338178 119.20607235 181.59170325 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640989422237 0.00000000 0.00000000 + C 2 1 0 2.609934887526 118.87238389 0.00000000 + C 3 2 1 2.644240368065 120.93434158 2.02247756 + C 4 3 2 2.657921197523 120.02474028 1.94405031 + C 1 2 3 2.617156706901 121.10256684 357.26929038 + N 5 4 3 2.661684005204 119.72209291 178.38301187 + C 7 5 4 2.661684005204 122.57365698 202.54590464 + C 7 5 4 2.625320928811 118.71317151 22.54590464 + C 9 7 5 2.660248735167 120.74814060 340.58819916 + C 10 9 7 2.630049227102 120.00416299 180.39631469 + C 11 10 9 2.638392853933 122.13155714 359.18224214 + C 12 11 10 2.638376960343 117.21727526 0.41133313 + C 13 12 11 2.630049487595 122.13217255 0.41157812 + C 8 7 5 4.568161982882 151.24111713 25.31358147 + C 15 8 7 2.617128876970 30.09469609 1.53573995 + C 8 7 5 2.657921197523 119.72209291 202.54590464 + C 17 8 7 2.644237966660 120.02485833 178.38256303 + C 18 17 8 2.609941314432 120.93418731 1.94495928 + C 10 9 7 2.779283923245 120.79006431 0.85703816 + C 14 13 12 2.779269983475 119.20475360 178.72923718 + O 21 14 13 2.312962817041 122.77120811 9.62086403 + O 20 10 9 2.312962817041 122.77128447 189.16440028 + C 12 11 10 2.789235773668 121.39125706 180.41141206 + C 24 12 11 2.646196458552 120.80299469 324.72981882 + C 25 24 12 2.624109713321 121.16842563 179.92785876 + C 26 25 24 2.620566981513 118.74046870 0.14168445 + C 27 26 25 2.620566981513 121.78797269 359.93011419 + C 28 27 26 2.624109713321 118.74046870 359.93011419 + F 27 26 25 2.530513368673 119.10601366 179.93011419 + H 1 2 3 2.052016176975 120.05098431 176.21170563 + H 2 1 3 2.050298599853 120.42343719 182.17782751 + H 3 2 1 2.051239324655 122.25619970 183.55013446 + H 6 1 2 2.046190287235 119.66727002 177.74478854 + H 11 10 9 2.052393914211 116.46075570 180.43851594 + H 13 12 11 2.052393914211 121.39524307 179.09382810 + H 15 8 7 2.052041000925 148.93084887 2.35511278 + H 16 15 8 2.046197821537 119.66825762 178.30748921 + H 18 17 8 2.051229710953 116.79345218 180.49701571 + H 19 18 17 2.050289538748 120.66739100 179.83849874 + H 25 24 12 2.052052303471 119.60992828 358.47250476 + H 26 25 24 2.049278159845 121.63252797 179.47317038 + H 28 27 26 2.049278159845 119.62365400 180.58489147 + H 29 28 27 2.052041019807 119.20607235 181.59170325 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 5 groups of distinct atoms + + Group 1 Type C : 17s4p1d contracted to 3s2p1d pattern {881/31/1} + Group 2 Type N : 17s4p1d contracted to 3s2p1d pattern {881/31/1} + Group 3 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1} + Group 4 Type F : 17s4p1d contracted to 3s2p1d pattern {881/31/1} + Group 5 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6N basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17C basis set group => 1 +Atom 18C basis set group => 1 +Atom 19C basis set group => 1 +Atom 20C basis set group => 1 +Atom 21O basis set group => 3 +Atom 22O basis set group => 3 +Atom 23C basis set group => 1 +Atom 24C basis set group => 1 +Atom 25C basis set group => 1 +Atom 26C basis set group => 1 +Atom 27C basis set group => 1 +Atom 28C basis set group => 1 +Atom 29F basis set group => 4 +Atom 30H basis set group => 5 +Atom 31H basis set group => 5 +Atom 32H basis set group => 5 +Atom 33H basis set group => 5 +Atom 34H basis set group => 5 +Atom 35H basis set group => 5 +Atom 36H basis set group => 5 +Atom 37H basis set group => 5 +Atom 38H basis set group => 5 +Atom 39H basis set group => 5 +Atom 40H basis set group => 5 +Atom 41H basis set group => 5 +Atom 42H basis set group => 5 +Atom 43H basis set group => 5 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 5 groups of distinct atoms + + Group 1 Type C : 7s5p4d2f contracted to 7s5p4d2f pattern {1111111/11111/1111/11} + Group 2 Type N : 7s5p4d2f contracted to 7s5p4d2f pattern {1111111/11111/1111/11} + Group 3 Type O : 7s5p4d2f contracted to 7s5p4d2f pattern {1111111/11111/1111/11} + Group 4 Type F : 7s5p4d2f contracted to 7s5p4d2f pattern {1111111/11111/1111/11} + Group 5 Type H : 3s2p1d contracted to 3s2p1d pattern {111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6N basis set group => 2 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17C basis set group => 1 +Atom 18C basis set group => 1 +Atom 19C basis set group => 1 +Atom 20C basis set group => 1 +Atom 21O basis set group => 3 +Atom 22O basis set group => 3 +Atom 23C basis set group => 1 +Atom 24C basis set group => 1 +Atom 25C basis set group => 1 +Atom 26C basis set group => 1 +Atom 27C basis set group => 1 +Atom 28C basis set group => 1 +Atom 29F basis set group => 4 +Atom 30H basis set group => 5 +Atom 31H basis set group => 5 +Atom 32H basis set group => 5 +Atom 33H basis set group => 5 +Atom 34H basis set group => 5 +Atom 35H basis set group => 5 +Atom 36H basis set group => 5 +Atom 37H basis set group => 5 +Atom 38H basis set group => 5 +Atom 39H basis set group => 5 +Atom 40H basis set group => 5 +Atom 41H basis set group => 5 +Atom 42H basis set group => 5 +Atom 43H basis set group => 5 +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy150 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 8 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file QA_PF.SHARKINP.tmp ... [kennedy150:42737] 7 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy150:42737] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 44 +Number of basis functions ... 670 +Number of shells ... 402 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 1876 + # of shells in Aux-C ... 624 + Maximum angular momentum in Aux-C ... 3 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 402 +Calculating pre-screening integrals (ORCA) ... done ( 0.2 sec) Dimension = 222 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 81003 +Shell pairs after pre-screening ... 32524 +Total number of primitive shell pairs ... 120427 +Primitive shell pairs kept ... 42134 + la=0 lb=0: 13145 shell pairs + la=1 lb=0: 11771 shell pairs + la=1 lb=1: 1954 shell pairs + la=2 lb=0: 3942 shell pairs + la=2 lb=1: 1436 shell pairs + la=2 lb=2: 276 shell pairs + +Calculating one electron integrals ... done ( 0.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2603.706380533587 Eh + +SHARK setup successfully completed in 6.9 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 45.5 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy150 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 8 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... QA_PF + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 202 + Basis Dimension Dim .... 490 + Nuclear Repulsion ENuc .... 2603.7063805336 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... off + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.853e-04 +Time for diagonalization ... 2.230 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.373 sec +Total time needed ... 2.638 sec + +[kennedy150:42811] 7 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy150:42811] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +Time for model grid setup = 3.805 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 2.6 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 1.8 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 8.4 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] + *** Starting incremental Fock matrix formation *** + 0 -1295.6456533099 0.000000000000 0.20713608 0.00562135 0.2491448 + 1 -1296.4164703845 -0.770817074582 0.08432410 0.00146980 0.0994662 + ***Turning on DIIS*** + 2 -1296.4712324504 -0.054762065866 0.05109032 0.00060049 0.0527000 + 3 -1296.6455451000 -0.174312649659 0.01533769 0.00024157 0.0321285 + 4 -1296.5409413298 0.104603770250 0.00730659 0.00013650 0.0054594 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -1296.50698285 0.0339584842 0.003227 0.003227 0.003912 0.000070 + *** Restarting incremental Fock matrix formation *** + 6 -1296.49102217 0.0159606729 0.001510 0.004130 0.002035 0.000036 + 7 -1296.49110059 -0.0000784180 0.000755 0.005128 0.003317 0.000051 + 8 -1296.49113186 -0.0000312704 0.000305 0.000730 0.000430 0.000009 + 9 -1296.49113544 -0.0000035784 0.000098 0.000224 0.000182 0.000003 + 10 -1296.49113601 -0.0000005682 0.000032 0.000119 0.000102 0.000002 + 11 -1296.49113616 -0.0000001538 0.000017 0.000090 0.000052 0.000001 + 12 -1296.49113620 -0.0000000420 0.000008 0.000034 0.000018 0.000000 + 13 -1296.49113621 -0.0000000029 0.000003 0.000008 0.000020 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -1296.49113621 Eh -35279.31738 eV + +Components: +Nuclear Repulsion : 2603.70638053 Eh 70850.45258 eV +Electronic Energy : -3900.19751674 Eh -106129.76996 eV +One Electron Energy: -6942.95911251 Eh -188927.52234 eV +Two Electron Energy: 3042.76159577 Eh 82797.75238 eV + +Virial components: +Potential Energy : -2592.24927431 Eh -70538.68887 eV +Kinetic Energy : 1295.75813810 Eh 35259.37149 eV +Virial Ratio : 2.00056569 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.0423e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4279e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.7520e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.5260e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9679e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (QA_PF.gbw) **** + **** DENSITY QA_PF.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (QA_PF.en.tmp) **** + **** THE GBW FILE WAS UPDATED (QA_PF.gbw) **** + **** DENSITY QA_PF.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -26.311674 -715.9770 + 1 2.0000 -20.545104 -559.0607 + 2 2.0000 -20.545103 -559.0607 + 3 2.0000 -15.650544 -425.8730 + 4 2.0000 -11.346128 -308.7438 + 5 2.0000 -11.346127 -308.7438 + 6 2.0000 -11.333243 -308.3932 + 7 2.0000 -11.330393 -308.3157 + 8 2.0000 -11.325907 -308.1936 + 9 2.0000 -11.325887 -308.1931 + 10 2.0000 -11.274008 -306.7814 + 11 2.0000 -11.273949 -306.7797 + 12 2.0000 -11.272129 -306.7302 + 13 2.0000 -11.272127 -306.7302 + 14 2.0000 -11.264670 -306.5272 + 15 2.0000 -11.264669 -306.5272 + 16 2.0000 -11.263539 -306.4965 + 17 2.0000 -11.261862 -306.4509 + 18 2.0000 -11.261857 -306.4507 + 19 2.0000 -11.260629 -306.4173 + 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0.0000 3.991639 108.6180 + 485 0.0000 3.993094 108.6576 + 486 0.0000 4.039720 109.9264 + 487 0.0000 4.211884 114.6112 + 488 0.0000 4.448210 121.0420 + 489 0.0000 4.674305 127.1943 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.030081 + 1 C : -0.012442 + 2 C : 0.082161 + 3 C : -0.257612 + 4 C : 0.239869 + 5 C : -0.055980 + 6 N : -0.729654 + 7 C : 0.239863 + 8 C : 0.344081 + 9 C : -0.257958 + 10 C : 0.125909 + 11 C : -0.053616 + 12 C : 0.125911 + 13 C : -0.257957 + 14 C : 0.030075 + 15 C : -0.055974 + 16 C : -0.257612 + 17 C : 0.082162 + 18 C : -0.012438 + 19 C : 0.459034 + 20 C : 0.459035 + 21 O : -0.372194 + 22 O : -0.372194 + 23 C : -0.059355 + 24 C : 0.000108 + 25 C : -0.032089 + 26 C : 0.255714 + 27 C : -0.032089 + 28 C : 0.000113 + 29 F : -0.278607 + 30 H : 0.038189 + 31 H : 0.033922 + 32 H : 0.050564 + 33 H : 0.058457 + 34 H : 0.048547 + 35 H : 0.048546 + 36 H : 0.038193 + 37 H : 0.058458 + 38 H : 0.050560 + 39 H : 0.033920 + 40 H : 0.035523 + 41 H : 0.046627 + 42 H : 0.046627 + 43 H : 0.035520 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.092617 s : 3.092617 + pz : 0.919163 p : 2.793269 + px : 0.928278 + py : 0.945829 + dz2 : 0.005868 d : 0.084032 + dxz : 0.007775 + dyz : 0.018442 + dx2y2 : 0.028925 + dxy : 0.023022 + 1 C s : 3.084524 s : 3.084524 + pz : 1.001045 p : 2.848171 + px : 0.934312 + py : 0.912814 + dz2 : 0.006933 d : 0.079747 + dxz : 0.011242 + dyz : 0.010146 + dx2y2 : 0.023740 + dxy : 0.027686 + 2 C s : 3.103056 s : 3.103056 + pz : 0.884708 p : 2.731585 + px : 0.872693 + py : 0.974183 + dz2 : 0.007259 d : 0.083197 + dxz : 0.013077 + dyz : 0.011319 + dx2y2 : 0.022985 + dxy : 0.028557 + 3 C s : 3.137445 s : 3.137445 + pz : 1.059447 p : 3.029181 + px : 0.927835 + py : 1.041900 + dz2 : 0.006762 d : 0.090986 + dxz : 0.008824 + dyz : 0.016034 + dx2y2 : 0.032940 + dxy : 0.026426 + 4 C s : 3.066199 s : 3.066199 + pz : 0.882415 p : 2.560023 + px : 0.897131 + py : 0.780477 + dz2 : 0.013122 d : 0.133909 + dxz : 0.017958 + dyz : 0.028735 + dx2y2 : 0.033795 + dxy : 0.040299 + 5 C s : 3.074674 s : 3.074674 + pz : 0.997473 p : 2.903733 + px : 0.951982 + py : 0.954278 + dz2 : 0.007081 d : 0.077573 + dxz : 0.011597 + dyz : 0.011664 + dx2y2 : 0.024767 + dxy : 0.022463 + 6 N s : 3.559611 s : 3.559611 + pz : 1.659775 p : 4.122379 + px : 1.221374 + py : 1.241230 + dz2 : 0.003806 d : 0.047663 + dxz : 0.006755 + dyz : 0.006435 + dx2y2 : 0.015883 + dxy : 0.014784 + 7 C s : 3.066200 s : 3.066200 + pz : 0.882416 p : 2.560028 + px : 0.897133 + py : 0.780479 + dz2 : 0.013122 d : 0.133909 + dxz : 0.017958 + dyz : 0.028735 + dx2y2 : 0.033794 + dxy : 0.040299 + 8 C s : 3.093681 s : 3.093681 + pz : 0.858665 p : 2.424789 + px : 0.703567 + py : 0.862557 + dz2 : 0.008641 d : 0.137449 + dxz : 0.030079 + dyz : 0.018412 + dx2y2 : 0.046373 + dxy : 0.033945 + 9 C s : 3.113585 s : 3.113585 + pz : 1.101853 p : 3.053817 + px : 1.037917 + py : 0.914047 + dz2 : 0.006315 d : 0.090556 + dxz : 0.013133 + dyz : 0.009628 + dx2y2 : 0.026770 + dxy : 0.034710 + 10 C s : 3.126862 s : 3.126862 + pz : 0.847139 p : 2.663216 + px : 0.924043 + py : 0.892034 + dz2 : 0.004846 d : 0.084013 + dxz : 0.015890 + dyz : 0.009077 + dx2y2 : 0.026733 + dxy : 0.027467 + 11 C s : 3.094749 s : 3.094749 + pz : 1.033753 p : 2.857345 + px : 0.863519 + py : 0.960073 + dz2 : 0.006499 d : 0.101521 + dxz : 0.014638 + dyz : 0.011850 + dx2y2 : 0.034592 + dxy : 0.033942 + 12 C s : 3.126858 s : 3.126858 + pz : 0.847142 p : 2.663217 + px : 0.924043 + py : 0.892032 + dz2 : 0.004846 d : 0.084014 + dxz : 0.015890 + dyz : 0.009077 + dx2y2 : 0.026733 + dxy : 0.027467 + 13 C s : 3.113584 s : 3.113584 + pz : 1.101853 p : 3.053817 + px : 1.037918 + py : 0.914046 + dz2 : 0.006315 d : 0.090557 + dxz : 0.013133 + dyz : 0.009628 + dx2y2 : 0.026770 + dxy : 0.034710 + 14 C s : 3.092616 s : 3.092616 + pz : 0.919166 p : 2.793275 + px : 0.928280 + py : 0.945830 + dz2 : 0.005868 d : 0.084033 + dxz : 0.007775 + dyz : 0.018443 + dx2y2 : 0.028926 + dxy : 0.023022 + 15 C s : 3.074671 s : 3.074671 + pz : 0.997471 p : 2.903728 + px : 0.951981 + py : 0.954276 + dz2 : 0.007081 d : 0.077574 + dxz : 0.011597 + dyz : 0.011665 + dx2y2 : 0.024768 + dxy : 0.022463 + 16 C s : 3.137443 s : 3.137443 + pz : 1.059445 p : 3.029183 + px : 0.927837 + py : 1.041902 + dz2 : 0.006762 d : 0.090986 + dxz : 0.008825 + dyz : 0.016034 + dx2y2 : 0.032940 + dxy : 0.026426 + 17 C s : 3.103055 s : 3.103055 + pz : 0.884710 p : 2.731586 + px : 0.872695 + py : 0.974181 + dz2 : 0.007259 d : 0.083197 + dxz : 0.013077 + dyz : 0.011319 + dx2y2 : 0.022985 + dxy : 0.028557 + 18 C s : 3.084521 s : 3.084521 + pz : 1.001044 p : 2.848169 + px : 0.934313 + py : 0.912812 + dz2 : 0.006934 d : 0.079748 + dxz : 0.011242 + dyz : 0.010146 + dx2y2 : 0.023740 + dxy : 0.027685 + 19 C s : 3.036551 s : 3.036551 + pz : 0.695901 p : 2.298958 + px : 0.800280 + py : 0.802777 + dz2 : 0.017005 d : 0.205457 + dxz : 0.024160 + dyz : 0.035852 + dx2y2 : 0.075085 + dxy : 0.053356 + 20 C s : 3.036551 s : 3.036551 + pz : 0.695902 p : 2.298957 + px : 0.800277 + py : 0.802777 + dz2 : 0.017005 d : 0.205458 + dxz : 0.024160 + dyz : 0.035853 + dx2y2 : 0.075084 + dxy : 0.053356 + 21 O s : 3.768896 s : 3.768896 + pz : 1.405081 p : 4.583090 + px : 1.709864 + py : 1.468145 + dz2 : 0.002682 d : 0.020208 + dxz : 0.001780 + dyz : 0.005162 + dx2y2 : 0.004456 + dxy : 0.006129 + 22 O s : 3.768896 s : 3.768896 + pz : 1.405081 p : 4.583090 + px : 1.709863 + py : 1.468145 + dz2 : 0.002682 d : 0.020208 + dxz : 0.001780 + dyz : 0.005162 + dx2y2 : 0.004456 + dxy : 0.006129 + 23 C s : 3.107583 s : 3.107583 + pz : 0.982552 p : 2.849636 + px : 0.852975 + py : 1.014109 + dz2 : 0.018107 d : 0.102136 + dxz : 0.024470 + dyz : 0.012763 + dx2y2 : 0.025492 + dxy : 0.021305 + 24 C s : 3.117345 s : 3.117345 + pz : 0.938228 p : 2.800951 + px : 0.910591 + py : 0.952132 + dz2 : 0.011639 d : 0.081596 + dxz : 0.021948 + dyz : 0.008719 + dx2y2 : 0.017556 + dxy : 0.021734 + 25 C s : 3.074851 s : 3.074851 + pz : 0.969858 p : 2.879198 + px : 0.941251 + py : 0.968088 + dz2 : 0.011454 d : 0.078040 + dxz : 0.021892 + dyz : 0.007539 + dx2y2 : 0.015424 + dxy : 0.021731 + 26 C s : 3.090997 s : 3.090997 + pz : 0.953085 p : 2.481632 + px : 0.571644 + py : 0.956903 + dz2 : 0.027883 d : 0.171657 + dxz : 0.040841 + dyz : 0.013995 + dx2y2 : 0.048221 + dxy : 0.040716 + 27 C s : 3.074851 s : 3.074851 + pz : 0.969859 p : 2.879198 + px : 0.941252 + py : 0.968088 + dz2 : 0.011454 d : 0.078040 + dxz : 0.021893 + dyz : 0.007539 + dx2y2 : 0.015424 + dxy : 0.021731 + 28 C s : 3.117342 s : 3.117342 + pz : 0.938227 p : 2.800949 + px : 0.910589 + py : 0.952132 + dz2 : 0.011639 d : 0.081596 + dxz : 0.021948 + dyz : 0.008719 + dx2y2 : 0.017556 + dxy : 0.021734 + 29 F s : 3.909154 s : 3.909154 + pz : 1.932946 p : 5.362816 + px : 1.496794 + py : 1.933076 + dz2 : 0.001029 d : 0.006637 + dxz : 0.001265 + dyz : 0.000008 + dx2y2 : 0.003072 + dxy : 0.001264 + 30 H s : 0.930140 s : 0.930140 + pz : 0.007926 p : 0.031671 + px : 0.019922 + py : 0.003822 + 31 H s : 0.933919 s : 0.933919 + pz : 0.005938 p : 0.032160 + px : 0.008266 + py : 0.017955 + 32 H s : 0.916663 s : 0.916663 + pz : 0.005692 p : 0.032773 + px : 0.009627 + py : 0.017454 + 33 H s : 0.908680 s : 0.908680 + pz : 0.007158 p : 0.032862 + px : 0.008161 + py : 0.017543 + 34 H s : 0.918596 s : 0.918596 + pz : 0.005072 p : 0.032857 + px : 0.007856 + py : 0.019929 + 35 H s : 0.918597 s : 0.918597 + pz : 0.005072 p : 0.032857 + px : 0.007856 + py : 0.019929 + 36 H s : 0.930136 s : 0.930136 + pz : 0.007926 p : 0.031670 + px : 0.019922 + py : 0.003822 + 37 H s : 0.908680 s : 0.908680 + pz : 0.007157 p : 0.032862 + px : 0.008161 + py : 0.017544 + 38 H s : 0.916667 s : 0.916667 + pz : 0.005692 p : 0.032773 + px : 0.009627 + py : 0.017454 + 39 H s : 0.933920 s : 0.933920 + pz : 0.005939 p : 0.032160 + px : 0.008266 + py : 0.017955 + 40 H s : 0.932541 s : 0.932541 + pz : 0.012358 p : 0.031936 + px : 0.008195 + py : 0.011384 + 41 H s : 0.920627 s : 0.920627 + pz : 0.011980 p : 0.032747 + px : 0.009049 + py : 0.011718 + 42 H s : 0.920627 s : 0.920627 + pz : 0.011980 p : 0.032747 + px : 0.009049 + py : 0.011718 + 43 H s : 0.932543 s : 0.932543 + pz : 0.012358 p : 0.031937 + px : 0.008195 + py : 0.011384 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.010621 + 1 C : -0.043086 + 2 C : 0.039543 + 3 C : -0.088196 + 4 C : 0.021484 + 5 C : -0.049656 + 6 N : 0.121185 + 7 C : 0.021485 + 8 C : 0.042125 + 9 C : -0.097649 + 10 C : 0.071683 + 11 C : -0.050564 + 12 C : 0.071680 + 13 C : -0.097649 + 14 C : 0.010615 + 15 C : -0.049657 + 16 C : -0.088195 + 17 C : 0.039544 + 18 C : -0.043085 + 19 C : 0.007919 + 20 C : 0.007918 + 21 O : -0.127470 + 22 O : -0.127470 + 23 C : -0.039955 + 24 C : -0.002143 + 25 C : -0.042492 + 26 C : 0.010000 + 27 C : -0.042491 + 28 C : -0.002142 + 29 F : -0.012618 + 30 H : 0.036152 + 31 H : 0.032286 + 32 H : 0.044255 + 33 H : 0.035521 + 34 H : 0.044405 + 35 H : 0.044405 + 36 H : 0.036155 + 37 H : 0.035522 + 38 H : 0.044253 + 39 H : 0.032285 + 40 H : 0.033832 + 41 H : 0.037907 + 42 H : 0.037907 + 43 H : 0.033830 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.808972 s : 2.808972 + pz : 0.908149 p : 2.962208 + px : 1.001271 + py : 1.052788 + dz2 : 0.014794 d : 0.218199 + dxz : 0.019308 + dyz : 0.043743 + dx2y2 : 0.078162 + dxy : 0.062192 + 1 C s : 2.803719 s : 2.803719 + pz : 0.977797 p : 3.028893 + px : 1.031240 + py : 1.019856 + dz2 : 0.018625 d : 0.210474 + dxz : 0.027575 + dyz : 0.022896 + dx2y2 : 0.065224 + dxy : 0.076154 + 2 C s : 2.805889 s : 2.805889 + pz : 0.885387 p : 2.938388 + px : 1.021344 + py : 1.031657 + dz2 : 0.018558 d : 0.216180 + dxz : 0.031738 + dyz : 0.025476 + dx2y2 : 0.062406 + dxy : 0.078001 + 3 C s : 2.794733 s : 2.794733 + pz : 1.006836 p : 3.052282 + px : 1.011113 + py : 1.034333 + dz2 : 0.018544 d : 0.241180 + dxz : 0.020701 + dyz : 0.037490 + dx2y2 : 0.089035 + dxy : 0.075410 + 4 C s : 2.785302 s : 2.785302 + pz : 0.917519 p : 2.869092 + px : 1.016170 + py : 0.935403 + dz2 : 0.031094 d : 0.324123 + dxz : 0.043170 + dyz : 0.066593 + dx2y2 : 0.085280 + dxy : 0.097986 + 5 C s : 2.802644 s : 2.802644 + pz : 0.986468 p : 3.041338 + px : 1.017851 + py : 1.037019 + dz2 : 0.018410 d : 0.205673 + dxz : 0.029591 + dyz : 0.026750 + dx2y2 : 0.067145 + dxy : 0.063777 + 6 N s : 2.969683 s : 2.969683 + pz : 1.516381 p : 3.795392 + px : 1.136240 + py : 1.142770 + dz2 : 0.006860 d : 0.113740 + dxz : 0.014078 + dyz : 0.013265 + dx2y2 : 0.040711 + dxy : 0.038827 + 7 C s : 2.785303 s : 2.785303 + pz : 0.917519 p : 2.869091 + px : 1.016169 + py : 0.935403 + dz2 : 0.031093 d : 0.324121 + dxz : 0.043170 + dyz : 0.066594 + dx2y2 : 0.085279 + dxy : 0.097985 + 8 C s : 2.781591 s : 2.781591 + pz : 0.876721 p : 2.844136 + px : 0.906909 + py : 1.060505 + dz2 : 0.022318 d : 0.332149 + dxz : 0.070209 + dyz : 0.040716 + dx2y2 : 0.111612 + dxy : 0.087293 + 9 C s : 2.790290 s : 2.790290 + pz : 1.024160 p : 3.065585 + px : 1.035055 + py : 1.006370 + dz2 : 0.018497 d : 0.241774 + dxz : 0.029367 + dyz : 0.021912 + dx2y2 : 0.077338 + dxy : 0.094660 + 10 C s : 2.805199 s : 2.805199 + pz : 0.842544 p : 2.906948 + px : 1.035432 + py : 1.028971 + dz2 : 0.014422 d : 0.216170 + dxz : 0.035741 + dyz : 0.018307 + dx2y2 : 0.071807 + dxy : 0.075893 + 11 C s : 2.783244 s : 2.783244 + pz : 0.961108 p : 3.009631 + px : 1.001706 + py : 1.046817 + dz2 : 0.017468 d : 0.257690 + dxz : 0.032577 + dyz : 0.027203 + dx2y2 : 0.091852 + dxy : 0.088589 + 12 C s : 2.805197 s : 2.805197 + pz : 0.842547 p : 2.906951 + px : 1.035431 + py : 1.028973 + dz2 : 0.014422 d : 0.216172 + dxz : 0.035741 + dyz : 0.018308 + dx2y2 : 0.071808 + dxy : 0.075893 + 13 C s : 2.790288 s : 2.790288 + pz : 1.024160 p : 3.065585 + px : 1.035054 + py : 1.006371 + dz2 : 0.018497 d : 0.241776 + dxz : 0.029367 + dyz : 0.021913 + dx2y2 : 0.077338 + dxy : 0.094661 + 14 C s : 2.808970 s : 2.808970 + pz : 0.908151 p : 2.962211 + px : 1.001269 + py : 1.052792 + dz2 : 0.014795 d : 0.218204 + dxz : 0.019309 + dyz : 0.043744 + dx2y2 : 0.078164 + dxy : 0.062193 + 15 C s : 2.802642 s : 2.802642 + pz : 0.986466 p : 3.041338 + px : 1.017850 + py : 1.037021 + dz2 : 0.018411 d : 0.205677 + dxz : 0.029592 + dyz : 0.026751 + dx2y2 : 0.067146 + dxy : 0.063777 + 16 C s : 2.794734 s : 2.794734 + pz : 1.006835 p : 3.052281 + px : 1.011113 + py : 1.034334 + dz2 : 0.018544 d : 0.241180 + dxz : 0.020701 + dyz : 0.037490 + dx2y2 : 0.089035 + dxy : 0.075410 + 17 C s : 2.805888 s : 2.805888 + pz : 0.885388 p : 2.938389 + px : 1.021343 + py : 1.031657 + dz2 : 0.018558 d : 0.216179 + dxz : 0.031738 + dyz : 0.025476 + dx2y2 : 0.062406 + dxy : 0.078001 + 18 C s : 2.803717 s : 2.803717 + pz : 0.977796 p : 3.028893 + px : 1.031239 + py : 1.019857 + dz2 : 0.018626 d : 0.210475 + dxz : 0.027575 + dyz : 0.022896 + dx2y2 : 0.065224 + dxy : 0.076153 + 19 C s : 2.815688 s : 2.815688 + pz : 0.725391 p : 2.712643 + px : 0.997252 + py : 0.990000 + dz2 : 0.037958 d : 0.463750 + dxz : 0.053190 + dyz : 0.075283 + dx2y2 : 0.170304 + dxy : 0.127014 + 20 C s : 2.815687 s : 2.815687 + pz : 0.725393 p : 2.712644 + px : 0.997251 + py : 0.990001 + dz2 : 0.037959 d : 0.463751 + dxz : 0.053190 + dyz : 0.075284 + dx2y2 : 0.170304 + dxy : 0.127014 + 21 O s : 3.492034 s : 3.492034 + pz : 1.389395 p : 4.603262 + px : 1.685495 + py : 1.528372 + dz2 : 0.004080 d : 0.032174 + dxz : 0.002391 + dyz : 0.006652 + dx2y2 : 0.007941 + dxy : 0.011110 + 22 O s : 3.492035 s : 3.492035 + pz : 1.389395 p : 4.603261 + px : 1.685494 + py : 1.528372 + dz2 : 0.004080 d : 0.032174 + dxz : 0.002391 + dyz : 0.006652 + dx2y2 : 0.007941 + dxy : 0.011110 + 23 C s : 2.786695 s : 2.786695 + pz : 1.004187 p : 2.994633 + px : 0.994906 + py : 0.995539 + dz2 : 0.042347 d : 0.258627 + dxz : 0.059531 + dyz : 0.036169 + dx2y2 : 0.064455 + dxy : 0.056125 + 24 C s : 2.805274 s : 2.805274 + pz : 0.975996 p : 2.982732 + px : 1.035052 + py : 0.971683 + dz2 : 0.027331 d : 0.214137 + dxz : 0.057330 + dyz : 0.025415 + dx2y2 : 0.047456 + dxy : 0.056605 + 25 C s : 2.806982 s : 2.806982 + pz : 0.995675 p : 3.030564 + px : 1.039229 + py : 0.995660 + dz2 : 0.025483 d : 0.204945 + dxz : 0.056137 + dyz : 0.024886 + dx2y2 : 0.042777 + dxy : 0.055662 + 26 C s : 2.806331 s : 2.806331 + pz : 1.009635 p : 2.781497 + px : 0.761343 + py : 1.010520 + dz2 : 0.062975 d : 0.402171 + dxz : 0.096784 + dyz : 0.035015 + dx2y2 : 0.110782 + dxy : 0.096616 + 27 C s : 2.806982 s : 2.806982 + pz : 0.995675 p : 3.030564 + px : 1.039229 + py : 0.995660 + dz2 : 0.025483 d : 0.204945 + dxz : 0.056137 + dyz : 0.024886 + dx2y2 : 0.042777 + dxy : 0.055662 + 28 C s : 2.805273 s : 2.805273 + pz : 0.975997 p : 2.982732 + px : 1.035052 + py : 0.971683 + dz2 : 0.027331 d : 0.214138 + dxz : 0.057331 + dyz : 0.025415 + dx2y2 : 0.047456 + dxy : 0.056605 + 29 F s : 3.676258 s : 3.676258 + pz : 1.899979 p : 5.327377 + px : 1.527155 + py : 1.900243 + dz2 : 0.001402 d : 0.008983 + dxz : 0.001690 + dyz : 0.000008 + dx2y2 : 0.004192 + dxy : 0.001691 + 30 H s : 0.883004 s : 0.883004 + pz : 0.021310 p : 0.080844 + px : 0.045363 + py : 0.014172 + 31 H s : 0.885025 s : 0.885025 + pz : 0.018315 p : 0.082689 + px : 0.022628 + py : 0.041746 + 32 H s : 0.870978 s : 0.870978 + pz : 0.016943 p : 0.084768 + px : 0.026730 + py : 0.041095 + 33 H s : 0.877792 s : 0.877792 + pz : 0.020824 p : 0.086687 + px : 0.022932 + py : 0.042931 + 34 H s : 0.870317 s : 0.870317 + pz : 0.015208 p : 0.085277 + px : 0.021818 + py : 0.048252 + 35 H s : 0.870317 s : 0.870317 + pz : 0.015208 p : 0.085277 + px : 0.021818 + py : 0.048252 + 36 H s : 0.883004 s : 0.883004 + pz : 0.021309 p : 0.080841 + px : 0.045361 + py : 0.014171 + 37 H s : 0.877792 s : 0.877792 + pz : 0.020823 p : 0.086686 + px : 0.022932 + py : 0.042931 + 38 H s : 0.870978 s : 0.870978 + pz : 0.016943 p : 0.084769 + px : 0.026730 + py : 0.041096 + 39 H s : 0.885025 s : 0.885025 + pz : 0.018315 p : 0.082690 + px : 0.022628 + py : 0.041746 + 40 H s : 0.883591 s : 0.883591 + pz : 0.030636 p : 0.082577 + px : 0.023012 + py : 0.028929 + 41 H s : 0.878499 s : 0.878499 + pz : 0.030200 p : 0.083595 + px : 0.023780 + py : 0.029614 + 42 H s : 0.878499 s : 0.878499 + pz : 0.030200 p : 0.083595 + px : 0.023780 + py : 0.029614 + 43 H s : 0.883591 s : 0.883591 + pz : 0.030637 p : 0.082578 + px : 0.023013 + py : 0.028929 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9699 6.0000 0.0301 3.9904 3.9904 0.0000 + 1 C 6.0124 6.0000 -0.0124 3.9377 3.9377 -0.0000 + 2 C 5.9178 6.0000 0.0822 3.9795 3.9795 -0.0000 + 3 C 6.2576 6.0000 -0.2576 3.9203 3.9203 -0.0000 + 4 C 5.7601 6.0000 0.2399 3.8114 3.8114 -0.0000 + 5 C 6.0560 6.0000 -0.0560 3.9713 3.9713 0.0000 + 6 N 7.7297 7.0000 -0.7297 3.2268 3.2268 -0.0000 + 7 C 5.7601 6.0000 0.2399 3.8114 3.8114 -0.0000 + 8 C 5.6559 6.0000 0.3441 3.6635 3.6635 -0.0000 + 9 C 6.2580 6.0000 -0.2580 3.8901 3.8901 0.0000 + 10 C 5.8741 6.0000 0.1259 3.9397 3.9397 -0.0000 + 11 C 6.0536 6.0000 -0.0536 3.8419 3.8419 0.0000 + 12 C 5.8741 6.0000 0.1259 3.9397 3.9397 0.0000 + 13 C 6.2580 6.0000 -0.2580 3.8901 3.8901 -0.0000 + 14 C 5.9699 6.0000 0.0301 3.9904 3.9904 0.0000 + 15 C 6.0560 6.0000 -0.0560 3.9713 3.9713 0.0000 + 16 C 6.2576 6.0000 -0.2576 3.9203 3.9203 -0.0000 + 17 C 5.9178 6.0000 0.0822 3.9795 3.9795 -0.0000 + 18 C 6.0124 6.0000 -0.0124 3.9377 3.9377 -0.0000 + 19 C 5.5410 6.0000 0.4590 3.9806 3.9806 0.0000 + 20 C 5.5410 6.0000 0.4590 3.9806 3.9806 0.0000 + 21 O 8.3722 8.0000 -0.3722 2.1857 2.1857 0.0000 + 22 O 8.3722 8.0000 -0.3722 2.1857 2.1857 0.0000 + 23 C 6.0594 6.0000 -0.0594 3.9351 3.9351 0.0000 + 24 C 5.9999 6.0000 0.0001 3.9615 3.9615 -0.0000 + 25 C 6.0321 6.0000 -0.0321 3.9462 3.9462 -0.0000 + 26 C 5.7443 6.0000 0.2557 3.9592 3.9592 -0.0000 + 27 C 6.0321 6.0000 -0.0321 3.9462 3.9462 -0.0000 + 28 C 5.9999 6.0000 0.0001 3.9615 3.9615 -0.0000 + 29 F 9.2786 9.0000 -0.2786 1.0473 1.0473 -0.0000 + 30 H 0.9618 1.0000 0.0382 0.9817 0.9817 0.0000 + 31 H 0.9661 1.0000 0.0339 0.9839 0.9839 -0.0000 + 32 H 0.9494 1.0000 0.0506 1.0111 1.0111 0.0000 + 33 H 0.9415 1.0000 0.0585 0.9875 0.9875 -0.0000 + 34 H 0.9515 1.0000 0.0485 1.0220 1.0220 -0.0000 + 35 H 0.9515 1.0000 0.0485 1.0220 1.0220 -0.0000 + 36 H 0.9618 1.0000 0.0382 0.9817 0.9817 0.0000 + 37 H 0.9415 1.0000 0.0585 0.9875 0.9875 0.0000 + 38 H 0.9494 1.0000 0.0506 1.0111 1.0111 -0.0000 + 39 H 0.9661 1.0000 0.0339 0.9839 0.9839 -0.0000 + 40 H 0.9645 1.0000 0.0355 0.9909 0.9909 -0.0000 + 41 H 0.9534 1.0000 0.0466 0.9904 0.9904 -0.0000 + 42 H 0.9534 1.0000 0.0466 0.9904 0.9904 -0.0000 + 43 H 0.9645 1.0000 0.0355 0.9909 0.9909 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.4059 B( 0-C , 5-C ) : 1.5140 B( 0-C , 30-H ) : 0.9683 +B( 1-C , 2-C ) : 1.5024 B( 1-C , 31-H ) : 0.9736 B( 2-C , 3-C ) : 1.4137 +B( 2-C , 32-H ) : 0.9496 B( 3-C , 4-C ) : 1.3665 B( 3-C , 19-C ) : 1.0282 +B( 4-C , 5-C ) : 1.4001 B( 4-C , 6-N ) : 0.9948 B( 5-C , 33-H ) : 0.9564 +B( 6-N , 7-C ) : 0.9948 B( 6-N , 8-C ) : 1.0347 B( 7-C , 15-C ) : 1.4001 +B( 7-C , 16-C ) : 1.3665 B( 8-C , 9-C ) : 1.3120 B( 8-C , 13-C ) : 1.3120 +B( 9-C , 10-C ) : 1.4468 B( 9-C , 19-C ) : 1.0249 B( 10-C , 11-C ) : 1.4113 +B( 10-C , 34-H ) : 0.9425 B( 11-C , 12-C ) : 1.4113 B( 11-C , 23-C ) : 1.0565 +B( 12-C , 13-C ) : 1.4468 B( 12-C , 35-H ) : 0.9425 B( 13-C , 20-C ) : 1.0249 +B( 14-C , 15-C ) : 1.5140 B( 14-C , 18-C ) : 1.4059 B( 14-C , 36-H ) : 0.9683 +B( 15-C , 37-H ) : 0.9564 B( 16-C , 17-C ) : 1.4137 B( 16-C , 20-C ) : 1.0282 +B( 17-C , 18-C ) : 1.5024 B( 17-C , 38-H ) : 0.9496 B( 18-C , 39-H ) : 0.9736 +B( 19-C , 22-O ) : 2.0516 B( 20-C , 21-O ) : 2.0516 B( 23-C , 24-C ) : 1.4330 +B( 23-C , 28-C ) : 1.4330 B( 24-C , 25-C ) : 1.4601 B( 24-C , 40-H ) : 0.9673 +B( 25-C , 26-C ) : 1.4310 B( 25-C , 41-H ) : 0.9611 B( 26-C , 27-C ) : 1.4310 +B( 26-C , 29-F ) : 0.9734 B( 27-C , 28-C ) : 1.4601 B( 27-C , 42-H ) : 0.9611 +B( 28-C , 43-H ) : 0.9673 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 8 min 10 sec + +Total time .... 490.207 sec +Sum of individual times .... 480.811 sec ( 98.1%) + +Fock matrix formation .... 460.105 sec ( 93.9%) +Diagonalization .... 1.082 sec ( 0.2%) +Density matrix formation .... 0.055 sec ( 0.0%) +Population analysis .... 0.432 sec ( 0.1%) +Initial guess .... 4.619 sec ( 0.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.223 sec ( 1.1%) +SOSCF solution .... 5.490 sec ( 1.1%) + +Maximum memory used throughout the entire SCF-calculation: 257.7 MB +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy150 + Local device: mlx5_0 +-------------------------------------------------------------------------- + + + ************************************************************ + * Program running with 8 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +-------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +-------------------------------------------------------------------------------- + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... OFF +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (60 el) +Reference Wavefunction ... RHF + Internal Orbitals: 30 ... 100 ( 71 MO's/142 electrons) + Virtual Orbitals: 101 ... 489 (389 MO's ) +Number of AO's ... 490 +Number of electrons ... 202 +Number of correlated electrons ... 142 + +Algorithmic settings +-------------------- +Integral transformation ... All integrals via the RI transformation +K(C) Formation ... RI-DLPNO + PNO-Integral Storage ... ON DISK + PNO occupation number cut-off ... 3.330e-07 + Singles PNO occupation number cut-off ... 9.990e-09 + PNO Mulliken prescreening cut-off ... 1.000e-03 + Domain cut-off (Mulliken population) ... 1.000e-03 + PNO Normalization ... 1 +Maximum number of iterations ... 200 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Singles Fock matrix elements calculated using PNOs. + +Memory handling: +---------------- +Maximum memory for working arrays ... 5000 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... NO + J+K operators ... NO + DIIS vectors ... NO + 3-external integrals ... NO + 4-external integrals ... NO + +Localization treatment: +----------------------- +Localization option ... 6 +Localization threshhold ... -1.0e+00 +Using relative localization threshhold ... 1.0e-08 +Neglect threshold for strong pairs ... 1.000e-04 Eh +Prescreening threshold for very weak pairs ... 1.000e-06 Eh + +Initializing the integral package ... done +Localizing the valence orbitals +[kennedy150:43589] 7 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy150:43589] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... QA_PF.gbw +Output orbitals are to ... QA_PF.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 30 to 100 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 4726.743180 +ITERATION 0 : L= 4808.9528254741 DL= 8.22e+01 (AVERGE_DL)= 0.1818855472 +ITERATION 1 : L= 4820.5906739834 DL= 1.16e+01 (AVERGE_DL)= 0.0684341935 +ITERATION 2 : L= 4822.3551409633 DL= 1.76e+00 (AVERGE_DL)= 0.0266467085 +ITERATION 3 : L= 4823.0163611141 DL= 6.61e-01 (AVERGE_DL)= 0.0163120988 +ITERATION 4 : L= 4824.0585451766 DL= 1.04e+00 (AVERGE_DL)= 0.0204790128 +ITERATION 5 : L= 4824.4410795546 DL= 3.83e-01 (AVERGE_DL)= 0.0124071502 +ITERATION 6 : L= 4824.5397668197 DL= 9.87e-02 (AVERGE_DL)= 0.0063018398 +ITERATION 7 : L= 4824.5646326098 DL= 2.49e-02 (AVERGE_DL)= 0.0031632822 +ITERATION 8 : L= 4824.5717029675 DL= 7.07e-03 (AVERGE_DL)= 0.0016867763 +ITERATION 9 : L= 4824.5753775251 DL= 3.67e-03 (AVERGE_DL)= 0.0012160161 +ITERATION 10 : L= 4824.5797466397 DL= 4.37e-03 (AVERGE_DL)= 0.0013259695 +ITERATION 11 : L= 4824.5855036086 DL= 5.76e-03 (AVERGE_DL)= 0.0015220669 +ITERATION 12 : L= 4824.5905116562 DL= 5.01e-03 (AVERGE_DL)= 0.0014196165 +ITERATION 13 : L= 4824.5930935832 DL= 2.58e-03 (AVERGE_DL)= 0.0010193159 +ITERATION 14 : L= 4824.5940182823 DL= 9.25e-04 (AVERGE_DL)= 0.0006100101 +ITERATION 15 : L= 4824.5943131028 DL= 2.95e-04 (AVERGE_DL)= 0.0003444417 +ITERATION 16 : L= 4824.5944170034 DL= 1.04e-04 (AVERGE_DL)= 0.0002044776 +ITERATION 17 : L= 4824.5944614127 DL= 4.44e-05 (AVERGE_DL)= 0.0001336823 +ITERATION 18 : L= 4824.5944835450 DL= 2.21e-05 (AVERGE_DL)= 0.0000943735 +ITERATION 19 : L= 4824.5944955130 DL= 1.20e-05 (AVERGE_DL)= 0.0000693980 +ITERATION 20 : L= 4824.5945022724 DL= 6.76e-06 (AVERGE_DL)= 0.0000521547 +ITERATION 21 : L= 4824.5945062068 DL= 3.93e-06 (AVERGE_DL)= 0.0000397899 +ITERATION 22 : L= 4824.5945085878 DL= 2.38e-06 (AVERGE_DL)= 0.0000309542 +ITERATION 23 : L= 4824.5945101141 DL= 1.53e-06 (AVERGE_DL)= 0.0000247830 +ITERATION 24 : L= 4824.5945111560 DL= 1.04e-06 (AVERGE_DL)= 0.0000204759 +ITERATION 25 : L= 4824.5945119378 DL= 7.82e-07 (AVERGE_DL)= 0.0000177371 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 30 to 100 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 2485 +Davidson threshold: 2000 +Diagonalization method: Davidson +Davidson roots(initial) 16 +Davidson roots(final) 40 +Max. Davidson iterations 128 +Max. Davidson dimension 10 +Iter: 0 L: 4824.5945119378 Grad. norm: 2.390821e-02 +Iter: 1 L: 4824.5948503027 Grad. norm: 6.250438e-02 +Iter: 2 L: 4824.5951748153 Grad. norm: 5.108779e-02 +Iter: 3 L: 4824.5952563864 Grad. norm: 1.240660e-03 +Iter: 4 L: 4824.5952622791 Grad. norm: 2.516389e-03 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 5.21e-07 -1.46e-03 -3.89e-01 -9.75e-01 ... +Iter: 5 L: 4824.5952625455 Grad. norm: 4.565577e-05 +Iter: 6 L: 4824.5952625460 Grad. norm: 2.742472e-07 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + Davidson eigenvalue tolerance: 1.0e-06 + Davidson residual tolerance: 1.0e-06 + 0 -1.350e-03 + 1 -3.890e-01 + 2 -9.750e-01 + 3 -1.166e+00 + 4 -1.440e+00 + 5 -1.672e+00 + 6 -1.730e+00 + 7 -1.730e+00 + 8 -2.133e+00 + 9 -2.188e+00 + ... + + +-------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +-------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 3 strongly local MO`s + - 65 two center bond MO`s + - 3 significantly delocalized MO`s + +Rather strongly localized orbitals: +MO 32: 29F - 0.983196 +MO 31: 29F - 0.977008 +MO 30: 29F - 0.977144 +Bond-like localized orbitals: +MO 97: 43H - 0.491322 and 28C - 0.514333 +MO 96: 42H - 0.484580 and 27C - 0.513617 +MO 95: 41H - 0.484655 and 25C - 0.513639 +MO 94: 40H - 0.491305 and 24C - 0.514488 +MO 93: 39H - 0.494100 and 18C - 0.513474 +MO 92: 38H - 0.474436 and 17C - 0.522008 +MO 91: 37H - 0.480288 and 15C - 0.519414 +MO 90: 36H - 0.492620 and 14C - 0.512769 +MO 89: 35H - 0.471913 and 12C - 0.522029 +MO 88: 34H - 0.471934 and 10C - 0.522072 +MO 87: 33H - 0.480289 and 5C - 0.519414 +MO 86: 32H - 0.474434 and 2C - 0.522011 +MO 85: 31H - 0.494099 and 1C - 0.513476 +MO 84: 30H - 0.492622 and 0C - 0.512766 +MO 83: 29F - 0.718081 and 26C - 0.299755 +MO 82: 28C - 0.443548 and 27C - 0.488969 +MO 81: 28C - 0.449540 and 27C - 0.483616 +MO 80: 28C - 0.504727 and 23C - 0.522509 +MO 79: 27C - 0.508743 and 26C - 0.530174 +MO 78: 26C - 0.440198 and 25C - 0.494842 +MO 77: 26C - 0.438530 and 25C - 0.492722 +MO 76: 25C - 0.504986 and 24C - 0.521164 +MO 75: 24C - 0.436446 and 23C - 0.488585 +MO 74: 24C - 0.435610 and 23C - 0.493954 +MO 73: 23C - 0.518362 and 11C - 0.539385 +MO 72: 22O - 0.943799 and 19C - 0.054471 +MO 71: 22O - 0.651665 and 19C - 0.358332 +MO 70: 22O - 0.651244 and 19C - 0.368900 +MO 69: 22O - 0.943760 and 19C - 0.054070 +MO 68: 21O - 0.943799 and 20C - 0.054465 +MO 67: 21O - 0.651534 and 20C - 0.358423 +MO 66: 21O - 0.651494 and 20C - 0.368664 +MO 65: 21O - 0.943761 and 20C - 0.054067 +MO 64: 20C - 0.480101 and 16C - 0.586516 +MO 63: 20C - 0.466148 and 13C - 0.600481 +MO 62: 19C - 0.465667 and 9C - 0.600550 +MO 61: 19C - 0.479988 and 3C - 0.586578 +MO 60: 18C - 0.494693 and 17C - 0.432448 +MO 59: 18C - 0.500761 and 17C - 0.441115 +MO 58: 18C - 0.503837 and 14C - 0.526674 +MO 57: 17C - 0.484662 and 16C - 0.540522 +MO 56: 16C - 0.522368 and 7C - 0.395701 +MO 55: 16C - 0.480407 and 7C - 0.458867 +MO 54: 15C - 0.520845 and 14C - 0.416478 +MO 53: 15C - 0.506438 and 14C - 0.430650 +MO 52: 15C - 0.475741 and 7C - 0.550144 +MO 51: 13C - 0.528986 and 12C - 0.489502 +MO 50: 13C - 0.482752 and 8C - 0.540800 +MO 49: 12C - 0.499813 and 11C - 0.523594 +MO 48: 11C - 0.519158 and 10C - 0.502153 +MO 47: 10C - 0.488508 and 9C - 0.530225 +MO 46: 9C - 0.479074 and 8C - 0.543373 +MO 45: 8C - 0.367554 and 6N - 0.668853 +MO 44: 7C - 0.368715 and 6N - 0.670578 +MO 43: 6N - 0.670230 and 4C - 0.368778 +MO 42: 6N - 0.859335 and 4C - 0.032722 +MO 41: 5C - 0.475735 and 4C - 0.550141 +MO 40: 5C - 0.520849 and 0C - 0.416494 +MO 39: 5C - 0.506435 and 0C - 0.430644 +MO 38: 4C - 0.395642 and 3C - 0.522334 +MO 37: 4C - 0.459009 and 3C - 0.480413 +MO 36: 3C - 0.540519 and 2C - 0.484665 +MO 35: 2C - 0.432459 and 1C - 0.494697 +MO 34: 2C - 0.441107 and 1C - 0.500756 +MO 33: 1C - 0.503838 and 0C - 0.526673 +More delocalized orbitals: +MO 100: 10C - 0.223 11C - 0.520 12C - 0.220 +MO 99: 8C - 0.180 12C - 0.193 13C - 0.564 +MO 98: 8C - 0.184 9C - 0.566 10C - 0.184 +Localized MO's were stored in: QA_PF.loc + +Localizing the core orbitals +------------------------------------------------------------------------------ + ORCA ORBITAL LOCALIZATION +------------------------------------------------------------------------------ + +Input orbitals are from ... QA_PF.loc +Output orbitals are to ... QA_PF.loc +Max. number of iterations ... 128 +Localizations seeded randomly ... off +Convergence tolerance ... 1.000e-06 +Using relative localization threshhold ... 1.000e-08 +Treshold for strong local MOs ... 9.500e-01 +Treshold for bond MOs ... 8.500e-01 +Operator ... 0 +Orbital range for localization ... 0 to 29 +Localization criterion ... FOSTER-BOYS (AUGMENTED HESSIAN) +Doing the dipole integrals ... o.k. +Initial value of the localization sum : 1851.461213 +ITERATION 0 : L= 1851.4612881410 DL= 7.49e-05 (AVERGE_DL)= 0.0004149794 +ITERATION 1 : L= 1851.4612881410 DL= 0.00e+00 (AVERGE_DL)= 0.0000000000 +LOCALIZATION SUM CONVERGED + +------------------------------------------------------ +AUGMENTED HESSIAN OPTIMIZATION OF FOSTER-BOYS ORBITALS +------------------------------------------------------ + +Spin operator: 0 +Orbital window: 0 to 29 +Number of iterations: 128 +Gradient tolerance: 1.000e-06 +Number of pairs: 435 +Davidson threshold: 2000 +Diagonalization method: LAPACK +Iter: 0 L: 1851.4612881410 Grad. norm: 7.716545e-03 + *** Likely close to a maximum now. *** + Augmented Hessian eigenvalues: 4.44e-08 -2.14e+01 -2.14e+01 -2.56e+01 ... +Iter: 1 L: 1851.4612881632 Grad. norm: 2.046795e-13 +LOCALIZATION HAS CONVERGED. + +Eigenvalues of the Hessian: + 0 -2.139e+01 + 1 -2.139e+01 + 2 -2.561e+01 + 3 -2.725e+01 + 4 -2.725e+01 + 5 -2.740e+01 + 6 -2.740e+01 + 7 -2.747e+01 + 8 -2.747e+01 + 9 -2.754e+01 + ... + + +-------------------------------------------------------------------------------- + LOCALIZED MOLECULAR ORBITAL COMPOSITIONS +-------------------------------------------------------------------------------- + +The Mulliken populations for each LMO on each atom are computed +The LMO`s will be ordered according to atom index and type + (A) Strongly localized MO`s have populations of >=0.950 on one atom + (B) Two center bond orbitals have populations of >=0.850 on two atoms + (C) Other MO`s are considered to be `delocalized` + +FOUND - 30 strongly local MO`s + - 0 two center bond MO`s + - 0 significantly delocalized MO`s + +Rather strongly localized orbitals: +MO 29: 29F - 0.999731 +MO 28: 28C - 0.998937 +MO 27: 27C - 0.999250 +MO 26: 26C - 0.998870 +MO 25: 25C - 0.999250 +MO 24: 24C - 0.998937 +MO 23: 23C - 0.998941 +MO 22: 22O - 0.999571 +MO 21: 21O - 0.999571 +MO 20: 20C - 0.999182 +MO 19: 19C - 0.999182 +MO 18: 18C - 0.999177 +MO 17: 17C - 0.999042 +MO 16: 16C - 0.998573 +MO 15: 15C - 0.998948 +MO 14: 14C - 0.999227 +MO 13: 13C - 0.998427 +MO 12: 12C - 0.998593 +MO 11: 11C - 0.998716 +MO 10: 10C - 0.998593 +MO 9: 9C - 0.998427 +MO 8: 8C - 0.998595 +MO 7: 7C - 0.999237 +MO 6: 6N - 0.998585 +MO 5: 5C - 0.998948 +MO 4: 4C - 0.999237 +MO 3: 3C - 0.998573 +MO 2: 2C - 0.999042 +MO 1: 1C - 0.999177 +MO 0: 0C - 0.999227 +Localized MO's were stored in: QA_PF.loc + +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 +Warning: internal orbitals are localized - no re-canonicalization of internal orbitals +Warning: UsePNO is turned on - no re-canonicalization of internal and virtual orbitals + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Time needed for Fock operator ... 75.838 sec +Reference energy ... -1296.491136201 + +-------------- +DLPNO SETTINGS (2015 fully linear scaling implementation) +-------------- + +TCutMKN: 1.000e-03 +TCutPAO: 1.000e-03 +TCutPNO: 3.330e-07 +TCutPNOSingles: 9.990e-09 +TCutEN: 9.700e-01 +TCutPAOExt: 1.000e-01 +TCutPairs: 1.000e-04 +TCutPre: 1.000e-06 +TCutOSV: 1.000e-06 +TCutDOij: 1.000e-05 +TCutDO: 1.000e-02 +TCutC: 1.000e-04 +TCutCPAO: 1.000e-03 +TCutCMO: 1.000e-03 +TScaleDOMP2PreScr: 2.000e+00 +TScaleMKNMP2PreScr:1.000e+01 +TScalePNOMP2PreScr:1.000e+00 +PAO overlap thresh 1.000e-08 +Using PNOs for Singles Fock computation +Use new domains +Use fully linear algorithm + +-------------------------- +Mulliken population of the LMOs ... ok +Performing proximity check ... + found 3 problematic atoms + => In all likelyhood your results will be entirely fine! + => In case you don't want to trust it, decrease TCutMKN to below 0.00008136. + => but note that this is probably not necessary but will increase execution time +Calculating differential overlap integrals ... ok + +-------------------------- +ELECTRON PAIR PRESCREENING +-------------------------- + +Dipole-based pair screening .... used + + TCutDOij = 1.000000e-05 + TCutPre = 1.000000e-06 + .... Finished loop over pairs + + ===================================== + 15 OF 2556 PAIRS WERE SKIPPED + ===================================== + +Total time spent in the prescreening ... 0.004 sec +sum of pair energies estimated for screened out pairs ... -0.000000256008 Eh +Thresholds for map construction and integral transformation for crude MP2: + TCutMKN ... 1.0e-02 + TCutDO ... 2.0e-02 + TCutPairs ... 1.0e-04 + TCutPNO_CrudeMP2 ... 3.3e-07 + TCutPNOSingles_CrudeMP2 ... 1.0e-08 +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 30 to 100 +Number of PAOs: 490 +Basis functions: 490 (222 shells) +Aux. functions: 1876 (624 shells) +Use SHARK: on + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs 70.9 + Aux shells -> PAOs 490.0 + MOs -> AO shells 176.2 + PAOs -> AO shells 213.8 + +Calculating integrals (5.8 sec, 497.491 MB) +Sorting integrals (11.8 sec, 497.470 MB) +Total time for the integral transformation: 19.3 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-02 + TCutDO = 2.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs +Making pair pair interaction lists ... done + + =========================== + 872 OF 2541 PAIRS ARE KEPT CCSD PAIRS + 518 OF 2541 PAIRS ARE KEPT MP2 PAIRS + 1151 OF 2541 PAIRS ARE SKIPPED + =========================== + +Total time spent in the initial guess ... 64.690 sec +SL-MP2 correlation energy (all non-screened pairs) ... -3.815563689427 Eh + +Initial PNO correlation energy ... -3.786113144137 Eh +sum of pair energies prescreened and skipped MP2 pairs... -0.002855764910 Eh +sum of pair energies of crude MP2 skipped pairs only ... -0.002855508903 Eh +sum of MP2 pair energies for pairs that were not kept ... -0.022734999683 Eh +sum of PNO error estimates for the kept pairs ... -0.006715545606 Eh + -------------------- +sum of all corrections -0.029450801297 +Initial total correlation energy -3.815563945434 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +-------------------------------- +LOCAL RI TRANSFORMATION (IAVPAO) +-------------------------------- + +Orbital window: 30 to 100 +Number of PAOs: 490 +Basis functions: 490 (222 shells) +Aux. functions: 1876 (624 shells) +Use SHARK: on + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs 57.8 + Aux shells -> PAOs 490.0 + MOs -> AO shells 176.2 + PAOs -> AO shells 213.8 + +Calculating integrals (9.3 sec, 408.988 MB) +Sorting integrals (23.2 sec, 408.426 MB) +Total time for the integral transformation: 34.1 sec +-------------------------------- +INITIAL GUESS AND PNO GENERATION +-------------------------------- + +PNO truncation parameters .... + PAOOverlapThresh = 1.000e-08 + + TCutPairs = 1.000e-04 + TCutPNO = 3.330e-07 + TCutPNOSingles = 9.990e-09 + TCutMP2Pairs = 1.000e-05 + TCutMKN = 1.000e-03 + TCutDO = 1.000e-02 + +Pair selection .... not used +Type of local MP2 treatment .... semi-local MP2 +Strategy for PNO selection .... occupation number selection +Pair density normalization .... MP2 norm +Spin component scaling .... not used + + .... Finished loop over pairs + + PNO Occupation Number Statistics: + | Av. % of trace(Dij) retained ... 96.968760686137 + | sigma^2 in % of trace(Dij) retained ... 1.20e+01 + | Av. % of trace(Di) retained ... 99.999353660138 + | sigma^2 in % of trace(Di) retained ... 5.79e-08 + Distributions of % trace(Dij) recovered: + | >= 99.9 ... 242 ( 17.4 % of all pairs) + | [70.0, 80.0) ... 2 ( 0.1 % of all pairs) + | [80.0, 90.0) ... 67 ( 4.8 % of all pairs) + | [90.0, 99.0) ... 730 ( 52.5 % of all pairs) + | [99.0, 99.9) ... 349 ( 25.1 % of all pairs) + Distributions of % trace(Di) recovered : + | >= 99.9 ... 71 (100.0 % of all I-pairs ) + +Making pair pair interaction lists ... done + + =========================== + 872 OF 1390 PAIRS ARE KEPT + =========================== + +Total time spent in the initial guess ... 80.550 sec +SL-MP2 correlation energy (all non-screened pairs) ... -3.818442223352 Eh + +Initial PNO correlation energy ... -3.791776490731 Eh +sum of pair energies estimated for screened out pairs ... -0.002855764910 Eh +sum of MP2 pair energies for pairs that were not kept ... -0.019933260144 Eh +sum of PNO error estimates for the kept pairs ... -0.006828875889 Eh + -------------------- +sum of all corrections -0.029617900943 +Initial total correlation energy -3.821394391674 +Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation: + TCutMKN ... 1.0e-03 + TCutDO ... 1.0e-02 + TCutPairs ... 1.0e-04 + TCutCMO ... 1.0e-03 + TCutCPAO ... 1.0e-03 + +Time for aux screen maps: 0.010 +Time for maps after fine MP2: 0.038 +----------------------------- +LOCAL RI TRANSFORMATION (IJV) +----------------------------- + +Orbital window: 30 to 100 +Basis functions: 490 (222 shells) +Aux. functions: 1876 (624 shells) +Use SHARK: on + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> MOs(i) 45.2 + Aux shells -> MOs(j) 71.0 + MOs -> AO shells 176.2 + +Calculating integrals (5.1 sec, 46.479 MB) +Sorting integrals (1.7 sec, 46.458 MB) +Total time for the integral transformation: 11.2 sec +-------------------------------- +LOCAL RI TRANSFORMATION (VABPAO) +-------------------------------- + +Number of PAOs: 490 +Basis functions: 490 (222 shells) +Aux. functions: 1876 (624 shells) +Use SHARK: on + +Processing maps (0.0 sec) +Average map sizes: + Aux shells -> PAOs 445.6 + PAOs -> AO shells 213.8 + +Calculating integrals (20.7 sec, 2919.476 MB) +Finished + + +------------------------------------- +Pair Pair Term precalculation with +RI-(ij|mn) and (im|jn) transformation +ON THE FLY +------------------------------------- + + IBatch 1 (of 4) ... done ( 512.216 sec) + IBatch 2 (of 4) ... done ( 660.939 sec) + IBatch 3 (of 4) ... done ( 768.038 sec) + IBatch 4 (of 4) ... done ( 518.870 sec) +Total EXT ... 2460.062 sec + +--------------------- +RI-PNO TRANSFORMATION +--------------------- + +Total Number of PNOs ... 21653 +Average number of PNOs per pair ... 24 +Maximal number of PNOs per pair ... 57 + #pairs with 1 - 5 PNOs : 0 + #pairs with 6 - 10 PNOs : 16 + #pairs with 11 - 15 PNOs : 158 + #pairs with 16 - 20 PNOs : 128 + #pairs with 21 - 25 PNOs : 177 + #pairs with 26 - 30 PNOs : 186 + #pairs with 31 - 35 PNOs : 93 + #pairs with 36 - 40 PNOs : 45 + #pairs with 41 - 45 PNOs : 20 + #pairs with 46 - 50 PNOs : 43 + #pairs with 51 - 55 PNOs : 4 + #pairs with 56 - 60 PNOs : 2 + +Generation of (ij|ab)[P] integrals ... on +Generation of (ia|bc)[P],(ja|bc)[P] integrals ... on +Storage of 3 and 4 external integrals ... on +Generation of ALL (ka|bc)[P] integrals ... on +Keep RI integrals in memory ... off + +Ibatch: 1 (of 1) +Starting 2-4 index PNO integral generation ... done + +Timings: +Total PNO integral transformation time ... 1022.151 sec +Size of the 3-external file ... 156 MB +Size of the 4-external file ... 715 MB +Size of the IKJL file ... 1 MB +Size of the all 3-external file ... 4431 MB +Size of the 1-external file ... 28 MB + +--------------------------------- +RI-PNO TRANSFORMATION FOR SINGLES +--------------------------------- + +Total Number of singles PNOs ... 3527 +Average number of PNOs per singles pair ... 49 +Maximal number of singles PNOs per pair ... 91 + #pairs with 1 - 5 PNOs : 0 + #pairs with 6 - 10 PNOs : 0 + #pairs with 11 - 15 PNOs : 0 + #pairs with 16 - 20 PNOs : 0 + #pairs with 21 - 25 PNOs : 3 + #pairs with 26 - 30 PNOs : 1 + #pairs with 31 - 35 PNOs : 20 + #pairs with 36 - 40 PNOs : 2 + #pairs with 41 - 45 PNOs : 7 + #pairs with 46 - 50 PNOs : 15 + #pairs with 51 - 55 PNOs : 1 + #pairs with 66 - 70 PNOs : 12 + #pairs with 71 - 75 PNOs : 1 + #pairs with 76 - 80 PNOs : 4 + #pairs with 81 - 85 PNOs : 2 + #pairs with 86 - 90 PNOs : 2 + #pairs with 91 - 95 PNOs : 1 + +Generation of (ia|bc)[P] integrals for singles ... on + +Ibatch: 1 (of 1) +Starting 2-4 index PNO integral generation ... done +Making pair/pair overlap matrices ... done ( 43.714 sec) +Size of the pair overlap file ... 2097 MB +Redoing the guess amplitudes ... done ( 0.327 sec) + +------------------------- +FINAL STARTUP INFORMATION +------------------------- + +E(0) ... -1296.491136201 +E(SL-MP2) ... -3.818442223 +E(SL-MP2) including corrections ... -3.821394392 +Initial E(tot) ... -1300.312530593 + ... 1.230050163 +Number of pairs included ... 872 +Total number of pairs ... 2556 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of PNO amplitudes to be optimized ... 619507 +Number of non-PNO amplitudes ... 131951912 +Untruncated number of regular amplitudes ... 386776476 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -1300.312521263 -3.791767161 0.026675062 0.014139957 3267.36 + *** Turning on DIIS *** + 1 -1300.466164872 -3.945410770 -0.153643609 0.012948728 6987.05 + 2 -1300.575695729 -4.054941627 -0.109530856 0.006643913 10432.56 + 3 -1300.596164540 -4.075410438 -0.020468811 0.004383320 5905.13 + 4 -1300.603855306 -4.083101204 -0.007690766 0.002032525 4890.89 + 5 -1300.606820170 -4.086066068 -0.002964864 0.000898944 3369.89 + 6 -1300.607480707 -4.086726605 -0.000660537 0.000407912 4129.46 + 7 -1300.607534750 -4.086780647 -0.000054043 0.000206624 3942.37 + 8 -1300.607593237 -4.086839135 -0.000058487 0.000098122 5310.31 + 9 -1300.607569396 -4.086815294 0.000023841 0.000044770 4088.28 + 10 -1300.607578988 -4.086824886 -0.000009592 0.000017532 16951.95 + 11 -1300.607570550 -4.086816448 0.000008438 0.000006312 33157.74 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -1296.491136201 +E(CORR)(strong-pairs) ... -4.086816448 +E(CORR)(weak-pairs) ... -0.029617901 +E(CORR)(corrected) ... -4.116434349 +E(TOT) ... -1300.607570550 +Singles Norm **1/2 ... 0.154454150 +T1 diagnostic ... 0.012961504 + +------------------ +LARGEST AMPLITUDES +------------------ + 71->101 71->101 0.054076 + 67->101 67->101 0.054038 + 66->101 66->101 0.053299 + 70->101 70->101 0.053251 + 100->102 100->102 0.048083 + 83->102 83->102 0.046171 + 99->101 99->101 0.043188 + 73->103 73->103 0.042756 + 71->101 70->101 0.042592 + 67->101 66->101 0.042586 + 98->101 98->101 0.040928 + 63->103 63->103 0.040267 + 62->103 62->103 0.040242 + 60->102 60->102 0.039279 + 35->102 35->102 0.039276 + 34->102 34->102 0.037591 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Linearized densities requested! These are not the proper ! + ! density matrices for non-variational theories, e.g., CCSD, QCISD. ! + ! It is better to use the Density = Unrelaxed option in the input. ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 2.571178359 sqrt= 1.603489432 +W(HF) = 0.388926733 +---------------------- +ACTIVE SPACE SELECTION +---------------------- +Calculating the RI metric ... done + +WARNING: NRootsCISNAT (0) is lower than NRoots (2). + I will take NRootsCISNAT = 2. + +------------------- +RHF CIS CALCULATION +------------------- + +Number of roots to be optimized ... 2 +Number of amplitudes to be optimized ... 27619 + +Building the initial guess ... done +Iter Delta-E Residual +------------------------------------------------------- + 0 0.195402384415 0.005181123045 + 1 0.022153107029 0.000775909472 + 2 0.003091417158 0.000302339561 + 3 0.000903893668 0.000263093725 + 4 0.001411958748 0.000199076417 + 5 0.000364224515 0.000057530940 + 6 0.000141334897 0.000043878594 + 7 0.000100602781 0.000041374115 + 8 0.000159335542 0.000067848322 + 9 0.000105162150 0.000023519710 + 10 0.000042123138 0.000016271504 + 11 0.000032947542 0.000017185824 + 12 0.000051279076 0.000025855033 + 13 0.000035124105 0.000009331907 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The CIS iterations have converged --- + +----------- +CIS RESULTS +----------- + +IROOT= 1: 0.154172 au 4.195 eV 33836.9 cm**-1 + 94 -> 102 0.031178 (-0.176573) + 99 -> 104 0.018722 ( 0.136827) + 99 -> 105 0.012604 ( 0.112265) + 99 -> 106 0.011074 ( 0.105234) + 100 -> 101 0.889415 ( 0.943088) +IROOT= 2: 0.166810 au 4.539 eV 36610.5 cm**-1 + 94 -> 101 0.095166 (-0.308489) + 94 -> 104 0.010271 ( 0.101346) + 94 -> 106 0.011763 ( 0.108456) + 96 -> 102 0.010457 (-0.102260) + 97 -> 101 0.185800 (-0.431045) + 97 -> 106 0.020116 ( 0.141831) + 98 -> 105 0.033070 ( 0.181851) + 98 -> 106 0.016917 (-0.130065) + 99 -> 103 0.092439 (-0.304038) + 99 -> 107 0.034111 (-0.184691) + 100 -> 102 0.071703 ( 0.267774) + 100 -> 103 0.343456 ( 0.586051) + 100 -> 107 0.015193 ( 0.123262) + +-------------------------------------------------------------------- + UNRELAXED EXCITED STATE DIPOLE MOMENTS +-------------------------------------------------------------------- + E(eV) DX(au) DY(au) DZ(au) |D|(D) +IROOT= 1: 4.195 1.427508 -0.000024 -0.000004 3.628438 +IROOT= 2: 4.539 2.300065 0.000072 -0.000002 5.846300 +-------------------------------------------------------------------- + + +------------------------------------------ +NATURAL ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done + +------------------------------------------ +NATURAL ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done + +------------------------------------------ +STATE AVERAGED NATURAL ORBITALS FOR ACTIVE SPACE SELECTION +------------------------------------------ + +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +After automatic selection of the active space: + No of roots active in IP calculation: 9 + No of roots active in EA calculation: 8 +Testing the validity of the selected OCC active space ... + --- complex eigenvalues and eigenvectors +OK ! + +Testing the validity of the selected VIRT active space ... + --- complex eigenvalues and eigenvectors +OK ! + +After auto-adaptation of the active space: + No of roots active in IP calculation: 9 + No of roots active in EA calculation: 8 +done ( 1132.7) + +--------------------------------------------------- + RHF EOM-DLPNO-CCSD CALCULATION +--------------------------------------------------- + +EOM type ... IP-EOM +Eigenvectors ... RHS +Solver ... Davidson +K(R) Formation ... MO +Convergence check ... for each root separately +Convergence threshold ... 1.00E-05 +Root homing ... on +Preconditioning update ... CIS +Reduced space size (times number of roots) ... 40 +Number of roots in the CIS initial guess ... 9 +Number of roots to be optimized ... 9 +Solving roots ... separately +Number of amplitudes to be optimized ... 1961020 + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4838.49 MB +Memory needed for Residual-vectors ... 0.32 MB +Memory needed for Ritz-vectors ... 2.88 MB +Memory needed for Sigma-vectors ... 12.79 MB +Memory needed for State-vectors ... 12.79 MB + -> Final InCoreLevel ... 5 + + +Dressing integrals for EOM-DLPNO-CCSD ... done ( 1050.4) +Building the initial guess ... done ( 0.1) + +BATCH 1 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.366015287037 0.065967623174 81.719 + 1 0.090887349405 0.003873832502 29.333 + 2 0.006016834574 0.001004741743 31.595 + 3 0.001773189868 0.000525260362 21.946 + 4 0.000701847952 0.000339023581 18.911 + 5 0.000184012435 0.000185528381 21.251 + 6 0.000279019375 0.000104239484 21.222 + 7 0.000169013832 0.000051228702 21.661 + 8 0.000033340747 0.000026718478 18.042 + 9 0.000108022311 0.000009129031 17.693 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 2 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.404329409289 0.061765286388 17.446 + 1 0.086028298890 0.003689453129 19.203 + 2 0.005891182421 0.000878264386 17.842 + 3 0.002080953289 0.000740130020 19.451 + 4 0.002556525795 0.002619665925 16.474 + 5 0.013169011755 0.013385988348 18.053 + 6 0.006583291430 0.001107350122 19.769 + 7 0.001080401633 0.000332377935 17.194 + 8 0.000316099767 0.000187914991 23.808 + 9 0.000017357251 0.000082891143 18.365 + 10 0.000062742878 0.000041080149 19.972 + 11 0.000113697737 0.000030758469 16.576 + 12 0.000049547205 0.000017483781 15.585 + 13 0.000041153595 0.000006497467 15.506 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 3 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.430698208646 0.050699110528 15.700 + 1 0.077388918566 0.002952971658 16.397 + 2 0.004680157429 0.000573004011 15.698 + 3 0.001058678457 0.000196304886 16.760 + 4 0.000539429435 0.000170616498 18.207 + 5 0.000652273490 0.000578995961 17.523 + 6 0.001982289026 0.002304032173 15.399 + 7 0.006779146096 0.000748714997 16.480 + 8 0.000601728779 0.000139877955 21.339 + 9 0.000166389511 0.000082098901 17.181 + 10 0.000373266101 0.000359309430 18.546 + 11 0.001236066629 0.001056569511 18.439 + 12 0.000682239223 0.000119043111 23.250 + 13 0.000125386925 0.000051496553 14.991 + 14 0.000027686173 0.000023238757 21.607 + 15 0.000023775082 0.000023386490 18.455 + 16 0.000053985522 0.000045393951 21.038 + 17 0.000125442049 0.000089401833 22.628 + 18 0.000264591706 0.000252285919 21.082 + 19 0.001540288015 0.001482119342 19.198 + 20 0.000930171908 0.000131340393 23.883 + 21 0.000183365410 0.000055518275 19.892 + 22 0.000070405187 0.000051797324 21.873 + 23 0.000071809697 0.000035487980 19.184 + 24 0.000017234372 0.000015346757 23.783 + 25 0.000007116516 0.000006445311 19.719 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 4 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.432141296029 0.055743926769 15.404 + 1 0.084381416903 0.003130740198 16.913 + 2 0.004802833392 0.000592806070 20.634 + 3 0.001072210838 0.000225621165 17.970 + 4 0.000550731092 0.000232348819 16.514 + 5 0.000532213725 0.000483800604 14.088 + 6 0.000617184821 0.000562806722 16.857 + 7 0.000657395731 0.000334808483 17.594 + 8 0.000635993033 0.000221733948 17.832 + 9 0.000446452696 0.000155053472 18.737 + 10 0.000266188042 0.000193451335 18.024 + 11 0.005300588599 0.013364009280 22.121 + 12 0.004682642549 0.000205343966 21.811 + 13 0.000171675793 0.000046881067 20.630 + 14 0.000058348082 0.000027454986 17.958 + 15 0.000007394469 0.000045868170 22.637 + 16 0.000062308852 0.000052389806 18.654 + 17 0.000098930093 0.000023919912 18.731 + 18 0.000061925935 0.000009433092 23.017 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 5 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.435811203368 0.057068308840 20.777 + 1 0.083980195104 0.003599521078 14.746 + 2 0.005591975492 0.000829909956 14.194 + 3 0.001253786937 0.000377477583 15.688 + 4 0.000560226279 0.000307958761 15.253 + 5 0.000809866903 0.001335603784 17.606 + 6 0.002758069032 0.003323491477 18.892 + 7 0.001293592645 0.000306529814 17.151 + 8 0.000072626359 0.000140509489 18.707 + 9 0.000004960154 0.000062240734 20.328 + 10 0.000047380523 0.000055107746 26.333 + 11 0.000152323570 0.000376971521 15.390 + 12 0.001053439451 0.001474371888 15.208 + 13 0.000515319259 0.000090576678 18.748 + 14 0.000095238451 0.000038129197 21.553 + 15 0.000069012421 0.000031102781 16.819 + 16 0.000083911541 0.000026172346 23.653 + 17 0.000089837557 0.000049424526 19.855 + 18 0.000150183333 0.000154111981 19.700 + 19 0.000461916866 0.000488256735 22.936 + 20 0.002330881275 0.000630733657 18.938 + 21 0.000495167961 0.000202383842 20.885 + 22 0.000179977273 0.000058960329 26.989 + 23 0.000053817760 0.000023342346 22.226 + 24 0.000003120901 0.000022193471 22.886 + 25 0.000005145714 0.000028993350 21.350 + 26 0.000059193034 0.000023764702 22.618 + 27 0.000042148424 0.000013424796 21.929 + 28 0.000008922369 0.000006915546 17.329 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 6 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.454627384931 0.061992195169 14.791 + 1 0.089204546246 0.004030846041 14.938 + 2 0.006181421120 0.001051299221 16.734 + 3 0.001600619333 0.000562082495 16.679 + 4 0.001208145584 0.000688741787 16.736 + 5 0.001604613594 0.001611811891 17.101 + 6 0.002715385937 0.002842025284 21.137 + 7 0.013260507256 0.003019774144 16.068 + 8 0.002755215624 0.001323263114 16.584 + 9 0.001284535646 0.000437523275 18.039 + 10 0.000445170962 0.000175525117 16.916 + 11 0.000244662899 0.000344148828 18.658 + 12 0.001869312788 0.007304704968 20.854 + 13 0.003016152170 0.000594741499 16.437 + 14 0.000390858396 0.000243953265 22.532 + 15 0.000581903403 0.000693476527 17.860 + 16 0.002085621030 0.002625541253 22.112 + 17 0.005011046347 0.001121439030 24.847 + 18 0.000780229673 0.000268084567 22.939 + 19 0.000251971503 0.000074157709 23.962 + 20 0.000144575282 0.000022479794 19.430 + 21 0.000037421251 0.000009451688 15.801 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 7 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.460391214382 0.064691304843 17.861 + 1 0.096704986605 0.005908593310 16.259 + 2 0.009697389479 0.001688149047 14.406 + 3 0.002052390628 0.000804064734 16.310 + 4 0.000619169668 0.000273148435 17.195 + 5 0.000012970377 0.000198277645 17.790 + 6 0.000472292478 0.000390754302 15.768 + 7 0.000481488282 0.000604214129 19.012 + 8 0.000844282251 0.001112147666 18.909 + 9 0.002626316707 0.001117267830 18.409 + 10 0.009010021381 0.000703014979 16.112 + 11 0.000813255884 0.003270807948 20.049 + 12 0.006998118837 0.001930090978 18.490 + 13 0.000680075559 0.000261013628 16.697 + 14 0.009866664030 0.000456939680 16.062 + 15 0.000215501422 0.001009834825 19.450 + 16 0.002036054432 0.002559325934 18.430 + 17 0.004459153825 0.001242785081 23.875 + 18 0.001323128862 0.000461675488 15.700 + 19 0.000565843656 0.000196032021 20.456 + 20 0.000143080945 0.000072679753 18.646 + 21 0.000068115277 0.000029795561 18.208 + 22 0.000044755587 0.000035558810 18.729 + 23 0.000287343594 0.000415348221 19.109 + 24 0.000687666503 0.000305810129 20.019 + 25 0.000182711740 0.000035220576 19.285 + 26 0.000073475303 0.000015774902 20.939 + 27 0.000068562659 0.000015739036 23.486 + 28 0.000034585728 0.000024158347 22.369 + 29 0.000043567266 0.000039039264 23.029 + 30 0.000099969535 0.000060524437 19.876 + 31 0.000108764200 0.000088171158 21.914 + 32 0.000100011701 0.000077783143 24.505 + 33 0.000094989589 0.000040442098 21.736 + 34 0.000078671932 0.000019829408 18.225 + 35 0.000033478075 0.000009051175 21.024 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 8 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.581644989154 0.085008801658 22.742 + 1 0.114254648228 0.006581622673 13.940 + 2 0.013888543787 0.001644204646 14.240 + 3 0.005949455316 0.003317326559 13.904 + 4 0.019507239326 0.015210671896 16.393 + 5 0.012967634588 0.001416578223 18.644 + 6 0.001238381432 0.000576542384 15.693 + 7 0.000864223378 0.000285643997 20.355 + 8 0.000426761212 0.000354199571 15.521 + 9 0.000092656881 0.001559840414 18.869 + 10 0.000323098828 0.002372753666 17.332 + 11 0.000328105661 0.000337050124 19.500 + 12 0.000155097632 0.000513279924 16.901 + 13 0.001630152506 0.004105511359 19.454 + 14 0.001284926667 0.000362865836 16.560 + 15 0.000352864233 0.000293927041 15.384 + 16 0.000126136623 0.000481280377 23.481 + 17 0.002015250545 0.001125707340 19.670 + 18 0.005163760810 0.002809098839 18.116 + 19 0.003697849496 0.001056606037 17.277 + 20 0.000803462008 0.000224067359 17.685 + 21 0.000115563818 0.000149849113 16.904 + 22 0.000885114918 0.000834483555 18.909 + 23 0.002153017885 0.000771226762 22.555 + 24 0.001064492887 0.000209774456 23.438 + 25 0.000085196581 0.000196195729 19.543 + 26 0.000353965903 0.000375317501 22.431 + --- complex eigenvalues and eigenvectors + 27 0.001567127677 0.001195730310 18.696 + 28 0.003524881443 0.000770241319 22.008 + 29 0.000863362462 0.000374601348 18.921 + 30 0.000318334939 0.000241798876 21.433 + 31 0.000333526010 0.000194038494 16.874 + 32 0.000278815237 0.000326708000 17.753 + 33 0.002004931421 0.003274271377 22.348 + 34 0.001329427938 0.000298700086 25.819 + 35 0.000283308590 0.000107359679 24.457 + 36 0.000197266980 0.000051368101 23.468 + 37 0.000067689919 0.000034264992 19.219 + 38 0.000087940141 0.000035104049 22.474 + 39 0.000227325396 0.000158234729 19.686 + 40 0.000035041935 0.000138004016 37.313 + 41 0.001341170103 0.009360687809 19.475 + 42 0.000873374386 0.000131833019 17.704 + 43 0.000141118838 0.000042105136 16.445 + 44 0.000103256061 0.000022664452 17.052 + 45 0.000043000766 0.000028498322 17.601 + 46 0.000547196323 0.007946439025 15.595 + 47 0.000602102034 0.000028874986 20.223 + 48 0.000016698205 0.000016698653 21.052 + 49 0.000075842466 0.000078814833 16.360 + 50 0.000220022287 0.000137015019 18.157 + 51 0.000117450084 0.000016714528 19.080 + 52 0.000063894372 0.000010578467 18.871 + 53 0.000075463125 0.000033341287 16.970 + 54 0.000032782892 0.000115516625 17.565 + 55 0.000085920831 0.000014475486 23.585 + 56 0.000027088360 0.000013957068 16.362 + 57 0.000093708474 0.000024002281 17.051 + 58 0.000063972344 0.000051754577 22.503 + 59 0.000533311453 0.002474856343 18.687 + 60 0.000344628366 0.000054824907 18.236 + 61 0.000022177086 0.000026866583 24.033 + 62 0.000159557812 0.000024078688 23.377 + 63 0.000306521908 0.000528808801 25.161 + 64 0.000500481802 0.000056072264 26.689 + 65 0.000047994862 0.000017294621 22.009 + 66 0.000047973336 0.000037373674 21.778 + 67 0.000116507811 0.000271366424 20.049 + 68 0.000035949260 0.000016741365 17.276 + 69 0.000050865500 0.000007622797 16.147 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 9 OF 9 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.690334721504 0.157091254130 14.326 + 1 0.165192011756 0.033191235479 14.229 + 2 0.263865560260 0.278285157614 13.095 + 3 0.000047663050 0.270492458095 13.672 + 4 0.357435389664 0.045886148648 18.859 + 5 0.032333798691 0.022256110766 17.120 + 6 0.069388929979 0.027015935162 16.136 + 7 0.045618484548 0.007531257815 14.872 + 8 0.022420069089 0.009958773380 16.527 + 9 0.059101630415 0.027032274394 16.535 + 10 0.038042761566 0.009380319213 23.575 + 11 0.013256104093 0.008110989714 16.811 + 12 0.079920048378 0.023817033517 16.552 + 13 0.040426611621 0.022018589152 15.484 + 14 0.039908492371 0.010639598364 14.975 + 15 0.072021641019 0.014934724615 18.590 + 16 0.038590830354 0.021437488027 16.878 + 17 0.032216215045 0.012363455760 16.052 + 18 0.095369645633 0.013362699728 18.108 + 19 0.031413795081 0.021798034284 25.727 + 20 0.052935527149 0.032851732177 19.402 + 21 0.092598967464 0.014338046233 19.085 + 22 0.113115944956 0.002269757391 22.396 + --- complex eigenvalues and eigenvectors + 23 0.080593570153 0.031642773562 22.300 + --- complex eigenvalues and eigenvectors + 24 0.103967587305 0.010607501864 18.601 + 25 0.040377136447 0.035272271410 19.044 + 26 0.270111230545 0.076706818417 21.667 + --- complex eigenvalues and eigenvectors + 27 0.003384032114 0.081781494703 17.003 + 28 0.008140909591 0.072734790611 21.493 + --- complex eigenvalues and eigenvectors +Warning: Percentage singles character reduced to= 38.89 +Warning: high double excitation character, Faking convergence for IROOT = 9 + 29 1.372098663786 0.760162467831 18.758 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +---------------------- +EOM-CCSD RESULTS (RHS) +---------------------- + +IROOT= 1: 0.266231 au 7.245 eV 58430.9 cm**-1 + Amplitude Excitation + 0.113006 99 -> x + 0.675922 100 -> x +Percentage singles character= 96.03 + +IROOT= 2: 0.312677 au 8.508 eV 68624.7 cm**-1 + Amplitude Excitation + 0.679118 99 -> x + -0.129563 100 -> x +Percentage singles character= 96.71 + +IROOT= 3: 0.350275 au 9.531 eV 76876.5 cm**-1 + Amplitude Excitation + 0.101111 95 -> x + -0.271645 97 -> x + -0.628484 98 -> x +Percentage singles character= 96.75 + +IROOT= 4: 0.338336 au 9.207 eV 74256.2 cm**-1 + Amplitude Excitation + 0.117055 91 -> x + 0.166560 94 -> x + -0.138275 95 -> x + 0.578971 97 -> x + -0.290918 98 -> x +Percentage singles character= 94.70 + +IROOT= 5: 0.345880 au 9.412 eV 75911.9 cm**-1 + Amplitude Excitation + 0.268141 92 -> x + 0.634355 96 -> x +Percentage singles character= 96.52 + +IROOT= 6: 0.362529 au 9.865 eV 79565.9 cm**-1 + Amplitude Excitation + -0.558117 94 -> x + -0.401574 95 -> x +Percentage singles character= 96.74 + +IROOT= 7: 0.349266 au 9.504 eV 76654.9 cm**-1 + Amplitude Excitation + 0.285852 91 -> x + -0.340716 94 -> x + 0.490278 95 -> x + 0.196410 97 -> x +Percentage singles character= 95.82 + +IROOT= 8: 0.450473 au 12.258 eV 98867.4 cm**-1 + Amplitude Excitation + -0.304159 86 -> x + -0.601242 88 -> x +Percentage singles character= 95.00 + +IROOT= 9: 2.031249 au 55.273 eV 445807.6 cm**-1 + Amplitude Excitation + 0.119818 38 -> x + -0.139688 61 -> x + -0.120247 75 -> x + -0.120294 76 -> x + 0.198600 79 -> x + -0.243285 81 -> x + -0.100099 88 -> x + -0.103557 42 -> x 42 -> 102 +Percentage singles character= 38.89 + + +IP STATE= 0: percentage singles 96.026 +IP STATE= 1: percentage singles 96.713 +IP STATE= 2: percentage singles 96.754 +IP STATE= 3: percentage singles 94.700 +IP STATE= 4: percentage singles 96.517 +IP STATE= 5: percentage singles 96.744 +IP STATE= 6: percentage singles 95.823 +IP STATE= 7: percentage singles 94.995 +IP STATE= 8: percentage singles 38.886 + +Warning: high double excitation character, excluding from the STEOM transformation + Final no active IP roots: 9 + EOMIP-CCSD done in ( 8264.1) + +--------------------------------------------------- + RHF EOM-DLPNO-CCSD CALCULATION +--------------------------------------------------- + +EOM type ... EA-EOM +Eigenvectors ... RHS +Solver ... Davidson +K(R) Formation ... MO +Convergence check ... for each root separately +Convergence threshold ... 1.00E-05 +Root homing ... on +Preconditioning update ... CIS +Reduced space size (times number of roots) ... 40 +Number of roots in the CIS initial guess ... 8 +Number of roots to be optimized ... 8 +Solving roots ... separately +Number of amplitudes to be optimized ... 10744180 + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 2292.34 MB +Memory needed for 3-ext integrals ... 6.90 MB +Memory needed for 4-ext integrals ... 511.06 MB +Memory needed for Residual-vectors ... 1.51 MB +Memory needed for Ritz-vectors ... 12.12 MB +Memory needed for Sigma-vectors ... 60.59 MB +Memory needed for State-vectors ... 60.59 MB + -> Final InCoreLevel ... 5 + + +Dressing integrals for EOM-DLPNO-CCSD ... done ( 387.6) +Building the initial guess ... done ( 0.5) + +BATCH 1 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.095485652310 0.105952395091 92.086 + 1 0.106662270321 0.003834249372 42.170 + 2 0.005998459128 0.000344633216 35.937 + 3 0.000390689155 0.000039860610 42.210 + 4 0.000040350196 0.000011932857 37.435 + 5 0.000003484134 0.000002844371 29.047 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 2 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.142849057498 0.112798039201 27.365 + 1 0.110921971033 0.004409717068 26.716 + 2 0.007995419609 0.000458679614 27.465 + 3 0.000039640089 0.000090259217 27.271 + 4 0.000281935314 0.000051483894 28.533 + 5 0.000045296480 0.000025839572 25.794 + 6 0.000025498971 0.000015115262 37.120 + 7 0.000146636684 0.000029392348 28.855 + 8 0.000060219217 0.000017610840 36.230 + 9 0.000524548388 0.000214316865 31.097 + 10 0.000036203551 0.000298214643 37.461 + 11 0.000543668789 0.000064934616 58.489 + 12 0.000133025437 0.000077209317 56.775 + 13 0.000173194088 0.000030015379 62.168 + 14 0.000024221110 0.000015340531 77.321 + 15 0.000058534265 0.000003184852 45.831 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 3 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.145712031897 0.107385320630 27.267 + 1 0.110786392428 0.003625343031 35.067 + 2 0.006756688443 0.000335750392 54.121 + 3 0.000271406213 0.000065058713 36.543 + 4 0.000218537359 0.000072933957 24.758 + 5 0.000038288173 0.000058400466 31.506 + 6 0.000037543224 0.000045190226 24.519 + 7 0.000600528363 0.000716235741 38.130 + 8 0.001160400425 0.000948348597 28.983 + 9 0.000469806423 0.000046935741 519.924 + 10 0.000196109932 0.000138979485 53.086 + 11 0.000410074367 0.000393249570 56.987 + 12 0.001085058992 0.000141826544 40.568 + 13 0.000018042520 0.000038901229 38.114 + 14 0.000093097963 0.000008190711 35.840 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 4 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.159979320445 0.109883916704 25.971 + 1 0.111299263255 0.004097799188 35.594 + 2 0.009066170110 0.000370865420 24.750 + 3 0.000059882411 0.000068231515 29.938 + 4 0.000346576833 0.000069147116 32.120 + 5 0.000449481359 0.000672771804 36.971 + 6 0.000602921434 0.000052927889 29.782 + 7 0.000154179511 0.000026016041 28.333 + 8 0.000064778995 0.000009646901 31.677 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 5 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.173668430501 0.100532539641 19.745 + 1 0.102165312574 0.003693988364 25.262 + 2 0.008536808173 0.000377573026 28.483 + 3 0.000203976831 0.000113192425 23.847 + 4 0.000698887252 0.000292539200 34.527 + 5 0.001895235525 0.007080631543 34.278 + 6 0.001444690812 0.000132897220 41.444 + 7 0.000129813443 0.000086698569 31.510 + 8 0.000338090167 0.000189822710 46.391 + 9 0.000204544901 0.000340099963 38.998 + 10 0.001350546588 0.000484905449 35.662 + --- complex eigenvalues and eigenvectors + 11 0.003347195251 0.000395513904 35.036 + 12 0.000521904834 0.004737121836 30.092 + 13 0.001348422908 0.000145931964 27.308 + 14 0.000644747689 0.000096348140 39.418 + 15 0.000049466441 0.000021635745 33.483 + 16 0.000013928500 0.000008653849 35.125 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 6 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.181150491305 0.102757277863 25.441 + 1 0.104396781450 0.003822112532 24.861 + 2 0.008880644162 0.000401677955 32.468 + 3 0.000150543341 0.000119646955 29.209 + 4 0.000608296124 0.000322400122 30.216 + 5 0.002241963400 0.006320006869 22.631 + 6 0.001957813733 0.000331926014 30.160 + 7 0.000258907831 0.000114660180 34.623 + 8 0.001018087474 0.001887567638 31.445 + 9 0.002023256789 0.000672500117 36.715 + --- complex eigenvalues and eigenvectors + 10 0.000274463675 0.000134995316 26.538 + 11 0.000339558440 0.000078159715 22.144 + 12 0.000900889986 0.002063166029 34.324 + 13 0.002481188962 0.000475130024 32.841 + 14 0.000689082484 0.000076230167 26.183 + 15 0.000174432792 0.000023869250 30.354 + 16 0.000026072061 0.000071075647 26.789 + 17 0.000276201718 0.000144746210 31.559 + 18 0.000248649795 0.000007961822 24.934 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 7 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.209145226845 0.112226825487 23.228 + 1 0.115140528790 0.004720024651 25.827 + 2 0.011020700393 0.000807572180 26.525 + 3 0.000659621615 0.001675168426 28.165 + 4 0.006975448915 0.003450340878 35.676 + 5 0.003371199737 0.001035440057 36.177 + 6 0.001966616216 0.000639867185 36.208 + 7 0.000410214123 0.000626452622 31.936 + 8 0.004386119778 0.005211267294 38.047 + --- complex eigenvalues and eigenvectors + 9 0.004484578414 0.000700589113 33.886 + 10 0.000617403354 0.000343771229 35.681 + 11 0.001939448186 0.000921657439 36.830 + 12 0.008612039669 0.006478438738 34.148 + 13 0.006328307524 0.000666793437 28.259 + 14 0.001439412528 0.000261216940 34.037 + 15 0.000191261409 0.000127383510 36.986 + 16 0.000222549258 0.000035796532 34.851 + 17 0.000005644738 0.000009402913 33.765 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +BATCH 8 OF 8 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.372921633678 0.129635090345 27.836 + 1 0.109016929474 0.225622496792 32.249 + 2 0.033203666718 0.269824075762 32.396 + 3 0.038812964302 0.339027615696 33.736 + 4 0.002184001397 0.342901115805 24.349 + 5 0.002390510406 0.332943881097 22.359 + --- complex eigenvalues and eigenvectors + 6 0.023177217311 0.348797395865 25.525 + 7 0.311922791922 0.049707619196 21.312 + 8 0.100844873072 0.066708838064 35.361 + 9 0.115895109414 0.032386891025 23.447 + 10 0.085762097176 0.034285301894 32.440 + 11 0.010871662671 0.033695866409 27.690 + 12 0.086003595595 0.057412502996 40.978 + 13 0.037674266790 0.012651623378 53.344 + 14 0.032736454682 0.021836446528 51.347 + 15 0.016946417405 0.016129641098 56.004 + 16 0.073704465367 0.019473188131 63.565 + 17 0.077752766315 0.010471921906 55.116 + 18 0.012435068369 0.005971311089 39.469 + --- complex eigenvalues and eigenvectors + 19 0.010093942926 0.004189992960 52.970 + --- complex eigenvalues and eigenvectors + 20 0.087958533418 0.004916216618 36.897 + --- complex eigenvalues and eigenvectors + 21 0.096396599760 0.008421718005 44.104 + 22 0.012493265946 0.002498650887 42.799 + --- complex eigenvalues and eigenvectors + 23 0.007510151845 0.004703565035 55.431 + --- complex eigenvalues and eigenvectors + 24 0.006540025245 0.001079335704 49.103 + 25 0.004621129882 0.003343170198 43.768 + 26 0.006559010034 0.001311260781 44.734 + 27 0.004085943547 0.002944647682 40.912 + 28 0.003224732801 0.000822509154 44.897 + 29 0.002375444470 0.000738970484 45.427 + 30 0.006328471133 0.005070353706 54.019 + 31 0.004413107878 0.000510223101 66.229 + 32 0.000794548176 0.000348077994 81.266 + --- complex eigenvalues and eigenvectors + 33 0.088109949540 0.002114472967 77.146 + --- complex eigenvalues and eigenvectors + 34 0.001258686332 0.000454568273 61.366 + --- complex eigenvalues and eigenvectors + 35 0.000491472134 0.000226426904 74.508 + --- complex eigenvalues and eigenvectors + 36 0.000445432769 0.000115393257 58.659 + --- complex eigenvalues and eigenvectors + 37 0.087569077813 0.004358010817 60.996 + --- complex eigenvalues and eigenvectors + 38 0.003558022608 0.000417619284 77.073 + --- complex eigenvalues and eigenvectors + 39 0.000361418407 0.000164044414 65.966 + 40 0.000450846491 0.000258621543 71.756 + 41 0.000356657934 0.000201142949 32.938 + 42 0.000213539283 0.000149224119 25.964 + 43 0.000662662084 0.000411280946 37.442 + 44 0.000352011028 0.000078433991 31.869 + 45 0.001111595862 0.009231637116 36.675 + 46 0.001035105606 0.000098516201 29.671 + 47 0.000568960046 0.001399433143 28.999 + 48 0.000768293321 0.000865341677 23.397 + 49 0.000615506672 0.000338665988 29.163 + 50 0.000725534503 0.001309563205 23.984 + 51 0.000623603807 0.000165229160 30.333 + 52 0.000223113636 0.000140487238 34.577 + 53 0.000200259718 0.000219839107 46.037 + 54 0.000114218977 0.000113423763 40.079 + 55 0.000411624783 0.000755725820 35.335 + 56 0.000473234898 0.000139811031 58.238 + 57 0.002032320792 0.009916519159 42.537 + 58 0.001974016763 0.000087788694 48.488 + 59 0.000127408596 0.000219943994 45.193 + 60 0.000024776587 0.000303467595 47.564 + 61 0.000270286829 0.000159083454 47.035 + --- complex eigenvalues and eigenvectors + 62 0.000134433070 0.008466045774 48.019 + 63 0.000341017927 0.000052306868 53.643 + 64 0.000164120851 0.000044074376 47.687 + 65 0.000497255080 0.000099415043 38.794 + --- complex eigenvalues and eigenvectors + 66 0.000754024805 0.000170619366 39.994 + 67 0.000587139556 0.000018027261 48.629 + 68 0.000028776950 0.000031665368 38.977 + 69 0.000315228035 0.000335407593 40.692 + 70 0.000443178444 0.000018043925 37.749 + 71 0.000034379488 0.000010151256 41.321 + 72 0.000115504495 0.000028443579 57.505 + 73 0.000106672247 0.000207660736 58.115 + 74 0.000272292489 0.000017354833 73.599 + 75 0.000066694099 0.000017728006 63.836 + 76 0.000414533561 0.000225505454 83.910 + 77 0.000526927726 0.000235273856 50.592 + 78 0.000000957024 0.000023436951 44.020 + 79 0.000141747674 0.000014694957 47.823 + 80 0.000013015274 0.000024743674 26.239 + 81 0.000098727102 0.000148799619 27.783 + 82 0.000101890347 0.000056981447 24.412 + 83 0.000081295093 0.000024301983 29.734 + 84 0.000101182851 0.000237352221 25.648 + 85 0.000086668611 0.000018905375 36.648 + 86 0.000057901947 0.000016384695 29.740 + --- complex eigenvalues and eigenvectors + 87 0.000146346302 0.000011690396 42.071 + 88 0.000068988676 0.000010314122 26.953 + 89 0.000128953654 0.000059155450 22.336 + 90 0.000087534460 0.000004609030 21.174 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The EOM iterations have converged --- + +---------------------- +EOM-CCSD RESULTS (RHS) +---------------------- + +IROOT= 1: -0.017603 au -0.479 eV -3863.3 cm**-1 + Amplitude Excitation + -0.694326 x -> 101 +Percentage singles character= 93.64 + +IROOT= 2: 0.023261 au 0.633 eV 5105.2 cm**-1 + Amplitude Excitation + -0.672577 x -> 102 + -0.168872 x -> 103 +Percentage singles character= 93.53 + +IROOT= 3: 0.028136 au 0.766 eV 6175.2 cm**-1 + Amplitude Excitation + -0.205536 x -> 102 + 0.662344 x -> 103 +Percentage singles character= 93.55 + +IROOT= 4: 0.039570 au 1.077 eV 8684.6 cm**-1 + Amplitude Excitation + -0.693995 x -> 104 +Percentage singles character= 93.80 + +IROOT= 5: 0.061618 au 1.677 eV 13523.6 cm**-1 + Amplitude Excitation + -0.588074 x -> 105 + -0.368138 x -> 106 +Percentage singles character= 93.79 + +IROOT= 6: 0.068819 au 1.873 eV 15104.0 cm**-1 + Amplitude Excitation + 0.358570 x -> 105 + -0.595341 x -> 106 +Percentage singles character= 94.16 + +IROOT= 7: 0.081518 au 2.218 eV 17891.2 cm**-1 + Amplitude Excitation + 0.692105 x -> 107 +Percentage singles character= 93.47 + +IROOT= 8: 0.234923 au 6.393 eV 51559.7 cm**-1 + Amplitude Excitation + -0.116439 x -> 118 + -0.507312 x -> 124 + 0.432743 x -> 127 +Percentage singles character= 91.08 + + +EA STATE= 0: percentage singles 93.638 +EA STATE= 1: percentage singles 93.530 +EA STATE= 2: percentage singles 93.548 +EA STATE= 3: percentage singles 93.804 +EA STATE= 4: percentage singles 93.786 +EA STATE= 5: percentage singles 94.161 +EA STATE= 6: percentage singles 93.470 +EA STATE= 7: percentage singles 91.081 + Final no active EA roots: 8 + EOMEA-CCSD done in ( 9034.4) + + +*** Conversion of amplitudes and coefficient from local/PNO basis to NO basis *** + +Preparation for recanonicalization done in ( 377.5) +Conversion of coefficients ... + Conversion done in ( 0.2) +Update of the Fock Matrix ... + Updated Fock matrix in ( 0.0) +Update of orbital energies ... done + +--------------------------- Integral TRANSFORMATION ---------------------------- + + <<<<< W A R N I N G >>>>> + PNOSigmaOpt 0 is only possible for coupled pair type LPNO methods! + --->>> changing to PNOSigmaOpt 2 + + +-------------------- +RI-METRIC GENERATION +-------------------- + +Time for V**-1/2 generation: 3.111 sec + +----------------- +RI-TRANSFORMATION (AUX index driven) +----------------- + +Dimension of the orbital-basis ... 490 +Dimension of the aux-basis ... 1876 +Transformation of internal MOs ... 30- 100 +Transformation of internal/external MOs... 30- 100 to 101- 489 +Number Format for Storage ... Double (8 Byte) +Integral mode ... Direct + +First Phase: integral generation and transformation of MO indices + Aux angular momentum 0 ... done ( 2.981 sec) + Aux angular momentum 1 ... done ( 2.258 sec) + Aux angular momentum 2 ... done ( 1.378 sec) + Aux angular momentum 3 ... done ( 0.641 sec) +Closing buffer VIJ ( 0.04 GB; CompressionRatio= 1.00) +Closing buffer VIA ( 0.39 GB; CompressionRatio= 1.00) + Phase 1 completed in 10.154 sec +Second Phase: sorting and transformation of aux index + +IJ-Transformation +Memory available ... 5000 MB +Max. # MO pairs treated in a batch ... 9 +# of internal orbitals ... 71 +# batches for internal orbitals ... 1 +Closing buffer IJV ( 0.04 GB; CompressionRatio= 1.00) +(ij|v) transformation done in 8.559 sec + +IA-Transformation +Memory available ... 5000 MB +Max. # MO pairs treated in a batch ... 9 +# of internal orbitals ... 71 +# batches for internal orbitals ... 1 +Closing buffer IAV ( 0.39 GB; CompressionRatio= 1.00) +(ia|v) transformation done in 86.984 sec + + Phase 2 completed in 100.926 sec +RI-Integral transformation completed in 111.496 sec + +----------------------- +RI-FORMATION OF (ik|jl) +----------------------- + +Max core memory to be used ... 5000 MB +Memory needed per MO ... 1.0 MB +# of MOs treated in a batch ... 9 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 1.662 sec) +Closing buffer KIJ ( 0.10 GB; CompressionRatio= 1.00) +(ik|jl) transformation completed in 4.109 sec + +----------------------- +RI-FORMATION OF (ik|ja) +----------------------- + +Max core memory to be used ... 5000 MB +Memory needed per MO ... 1.0 MB +# of MOs treated in a batch ... 9 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 21.725 sec) +Closing buffer KIJ ( 1.04 GB; CompressionRatio= 1.00) +(ik|ja) transformation completed in 30.343 sec + +----------------------- +RI-FORMATION OF (ij|ka) +----------------------- + +Max core memory to be used ... 5000 MB +Memory needed per MO pair ... 0.2 MB +# of MO pairs included in trafo ... 2556 +# of MO pairs treated in a batch ... 320 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 14.725 sec) +Closing buffer JIJ ( 0.53 GB; CompressionRatio= 1.00) +(ij|ka) transformation completed in 18.851 sec + +----------------------- +RI-FORMATION OF (ia|jb) +----------------------- + +Max core memory to be used ... 5000 MB +Memory needed per MO ... 6.7 MB +# of MOs treated in a batch ... 24 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 40.397 sec) +Closing buffer KIJ ( 2.88 GB; CompressionRatio= 1.00) +(ia|jb) transformation completed in 41.080 sec + +------------------------------ +INTEGRAL RI-(ij|ab) +------------------------------ + +Orbital Window ... 30.. 100 - 101.. 489 +Memory available ... 5000 MB + +Reading internal integrals ... done ( 2.400 sec) +Generating and transforming integrals ... + Aux angular momentum 0 ... done ( 1.031 sec) + Aux angular momentum 1 ... done ( 1.712 sec) + Aux angular momentum 2 ... done ( 2.170 sec) + Aux angular momentum 3 ... done ( 0.878 sec) + (v|ab) ... done ( 6.527 sec) +Orthogonalizing and resorting integrals... + (a|vb) ... done ( 192.777 sec) +Generating ij|ab ... + (ij|ab) ... done ( 46.944 sec) + +(ij|ab) transformation completed in 256.882 sec +Closing buffer IJAB[0] ( 1.44 GB; CompressionRatio= 1.00) + Integral transformation done in ( 467.8) + Making IJABD,IAJBD ... done ( 7047.4) +Performing recanonicalization +Recanonicalization of T (ground state) amplitudes ... + T amplitudes recanonicalization done in ( 3646.3) +Recanonicalization of IP amplitudes ... + IP amplitudes recanonicalization done in ( 26.4) +Recanonicalization of EA amplitudes ... + EA amplitudes recanonicalization done in ( 67.9) + Making FD ... done ( 1213.7) + Making IKJADs,IKJAD ... done ( 992.0) + +--------------------------------------------------- + RHF STEOM-CCSD CALCULATION +--------------------------------------------------- + +EOM type ... STEOM +Multiplicity ... triplet +Solver ... Davidson +Convergence check ... for each root separately +Convergence threshold ... 1.00E-05 +Root homing ... on +Preconditioning update ... CIS +Reduced space size (times number of roots) ... 40 +Number of roots in the CIS initial guess ... 80 +Number of roots to be optimized ... 2 +Number of amplitudes to be optimized ... 27619 + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 5000.00 MB +Memory needed for SIP and SEA amplitudes ... 790.40 MB + -> Final InCoreLevel ... 1 + + +Making SIP amplitudes for STEOM-CCSD ... done ( 663.6) +Making SEA amplitudes for STEOM-CCSD ... done ( 781.9) +Dressing integrals for STEOM-CCSD ... +Dressing of Occ / Occ block ... done ( 107.7) +Dressing of Virt / Virt block ... done ( 18.0) + +--------------------- +CHAIN OF SPHERES GRID +--------------------- + +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 62761 +Total number of batches ... 999 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1426 +UseSFitting ... on + + re-compute Schwartz prescreening matrix in partically contracted basis (3) ...done ( 2.049 sec) +done (307670.5) +done (167181.4) +Building the initial guess ... done ( 2.4) +Solving Root No 1 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.112140114601 0.005728653618 821.991 + 1 0.008037502162 0.000649448330 678.220 + 2 0.002150228161 0.000180060104 670.540 + 3 0.001092634574 0.000087864602 670.809 + 4 0.000193508604 0.000048561313 845.389 + 5 0.000137299221 0.000049932697 886.235 + 6 0.000360201687 0.000017188045 773.972 + 7 0.000068241094 0.000005323853 894.525 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The STEOM iterations have converged --- +Solving Root No 2 + +Iter Delta-E Residual Time +--------------------------------------------------- + 0 0.134875901774 0.009267002928 894.424 + 1 0.021003089845 0.001716062057 888.197 + 2 0.003608300787 0.000254346749 930.055 + 3 0.001624791332 0.000076940092 897.631 + 4 0.000050797487 0.000060826164 880.515 + 5 0.000120297342 0.000025221556 926.214 + 6 0.000158170059 0.000012480002 917.517 + 7 0.000080755435 0.000009840681 914.882 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + --- The STEOM iterations have converged --- + +------------------ +STEOM-CCSD RESULTS +------------------ + +IROOT= 1: 0.100488 au 2.734 eV 22054.5 cm**-1 + Amplitude Excitation + 0.106882 88 -> 101 + -0.138930 91 -> 101 + 0.207309 95 -> 102 + 0.206761 96 -> 101 + -0.242034 99 -> 101 + 0.167175 99 -> 104 + 0.834204 100 -> 101 + -0.139038 100 -> 104 + Ground state amplitude: 0.000000 + +Percentage Active Character 93.73 + +Warning:: the state may have not converged with respect to active space +-------------------- Handle with Care -------------------- + + Amplitude Excitation in Canonical Basis + 0.106638 90 -> 101 + -0.139567 93 -> 101 + -0.193271 94 -> 102 + -0.103251 95 -> 102 + 0.211139 96 -> 101 + 0.236010 99 -> 101 + 0.174909 99 -> 104 + 0.830563 100 -> 101 + 0.154246 100 -> 104 + +IROOT= 2: 0.108331 au 2.948 eV 23776.0 cm**-1 + Amplitude Excitation + 0.112926 91 -> 107 + -0.184598 94 -> 101 + 0.339416 95 -> 101 + 0.119461 95 -> 104 + 0.109713 95 -> 106 + 0.392348 97 -> 101 + 0.176203 97 -> 106 + 0.220427 98 -> 101 + 0.162457 98 -> 105 + 0.198385 99 -> 103 + 0.148372 99 -> 107 + 0.274013 100 -> 102 + 0.551101 100 -> 103 + Ground state amplitude: 0.000000 + +Percentage Active Character 92.75 + +Warning:: the state may have not converged with respect to active space +-------------------- Handle with Care -------------------- + + Amplitude Excitation in Canonical Basis + -0.335853 94 -> 101 + 0.116339 94 -> 104 + 0.119650 94 -> 106 + -0.155731 95 -> 101 + -0.426081 97 -> 101 + 0.193908 97 -> 106 + -0.204930 98 -> 101 + 0.159380 98 -> 105 + -0.189793 99 -> 103 + -0.163875 99 -> 107 + 0.286872 100 -> 102 + 0.544277 100 -> 103 + + +STEOM-CCSD done (182134.1 sec) + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 1 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in QA_PF.s1.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.100488 au 2.734 eV 22054.5 cm**-1 + 100a -> 101a : n= 0.87000923 + 99a -> 102a : n= 0.06676627 + 98a -> 103a : n= 0.03642315 + 97a -> 104a : n= 0.01271700 + 96a -> 105a : n= 0.00643087 + 95a -> 106a : n= 0.00207561 + 94a -> 107a : n= 0.00197423 + 93a -> 108a : n= 0.00107447 + + +------------------------------------------ +NATURAL TRANSITION ORBITALS FOR STATE 2 +------------------------------------------ + +Making the (pseudo)densities ... done +Solving eigenvalue problem for the occupied space ... done +Solving eigenvalue problem for the virtual space ... done +Natural Transition Orbitals were saved in QA_PF.s2.nto +Threshold for printing occupation numbers 0.001000 + + E= 0.108331 au 2.948 eV 23776.0 cm**-1 + 100a -> 101a : n= 0.45656475 + 99a -> 102a : n= 0.42523857 + 98a -> 103a : n= 0.05971984 + 97a -> 104a : n= 0.02429697 + 96a -> 105a : n= 0.01264938 + 95a -> 106a : n= 0.00654193 + 94a -> 107a : n= 0.00395010 + 93a -> 108a : n= 0.00251462 + 92a -> 109a : n= 0.00235527 + 91a -> 110a : n= 0.00216485 + +TDM done (182136.1 sec) +STEOM-CCSD done in (182141.7) + + +-------------------------------------------------------------------------------- + TIMINGS +-------------------------------------------------------------------------------- + + +Total execution time ... 321598.352 sec + +Localization of occupied MO's ... 44.089 sec ( 0.0%) +Fock Matrix Formation ... 75.838 sec ( 0.0%) +Global overlap, Fock, MKN matrices ... 3.452 sec ( 0.0%) +Differential overlap integrals ... 7.448 sec ( 0.0%) +Organizing maps ... 0.110 sec ( 0.0%) +RI 3-index integral generations ... 85.324 sec ( 0.0%) +RI-PNO integral transformation ... 4044.936 sec ( 1.3%) +Initial Guess ... 145.446 sec ( 0.0%) +DIIS Solver ... 121.718 sec ( 0.0%) +State Vector Update ... 0.061 sec ( 0.0%) +Sigma-vector construction ... 102311.218 sec ( 31.8%) + <0|H|D> ... 0.002 sec ( 0.0% of sigma) + (0-ext) ... 63690.881 sec ( 62.3% of sigma) + (2-ext Fock) ... 46.295 sec ( 0.0% of sigma) + (2-ext) ... 5142.856 sec ( 5.0% of sigma) + (4-ext) ... 460.078 sec ( 0.4% of sigma) + (4-ext-corr) ... 1150.171 sec ( 1.1% of sigma) + CCSD doubles correction ... 2019.091 sec ( 2.0% of sigma) + ... 453.431 sec ( 0.4% of sigma) + (1-ext) ... 602.728 sec ( 0.6% of sigma) + (1-ext) ... 67.319 sec ( 0.1% of sigma) + (3-ext) ... 369.933 sec ( 0.4% of sigma) + CCSD singles correction ... 0.002 sec ( 0.0% of sigma) + Fock-dressing ... 13540.912 sec ( 13.2% of sigma) + Singles amplitudes ... 1412.879 sec ( 1.4% of sigma) + (ik|jl)-dressing ... 7651.546 sec ( 7.5% of sigma) + (ij|ab),(ia|jb)-dressing ... 5503.274 sec ( 5.4% of sigma) + Pair energies ... 0.993 sec ( 0.0% of sigma) +Total Time for computing EOM-CCSD ... 17297.637 sec ( 5.4% of ALL) + Dressing integrals ... 4435.721 sec ( 25.6% of (EOM)) + Initial EOM-Guess ... 0.601 sec ( 0.0% of (EOM)) + EOM Singles ... 669.178 sec ( 3.9% of (EOM)) + EOM Doubles ... 9691.424 sec ( 56.0% of (EOM)) + Build Hamiltonian ... 23.034 sec ( 0.1% of (EOM)) + Diagonalize Hamiltonian ... 1.540 sec ( 0.0% of (EOM)) + Ritz vectors ... 623.736 sec ( 3.6% of (EOM)) + Residual vectors ... 654.922 sec ( 3.8% of (EOM)) +One-particle density matrix ... 321.470 sec ( 0.1%) + + +Maximum memory used throughout the entire MDCI-calculation: 5051.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -1300.607570550126 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... QA_PF.gbw +Electron density ... QA_PF.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.084234, 0.000001 -0.000001) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -14.76664 0.00001 -0.00002 +Nuclear contribution : 17.01556 0.00001 0.00002 + ----------------------------------------- +Total Dipole Moment : 2.24892 0.00002 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 2.24892 +Magnitude (Debye) : 5.71629 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.008968 0.003119 0.002393 +Rotational constants in MHz : 268.844439 93.501522 71.729247 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 2.248915 0.000021 -0.000005 +x,y,z [Debye]: 5.716288 0.000054 -0.000012 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... QA_PF.gbw +Electron density ... QA_PF.mdcip +The origin for moment calculation is the CENTER OF MASS = (-0.084234, 0.000001 -0.000001) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -15.21352 0.00362 0.00699 +Nuclear contribution : 17.01556 0.00001 0.00002 + ----------------------------------------- +Total Dipole Moment : 1.80204 0.00363 0.00700 + ----------------------------------------- +Magnitude (a.u.) : 1.80205 +Magnitude (Debye) : 4.58046 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.008968 0.003119 0.002393 +Rotational constants in MHz : 268.844439 93.501522 71.729247 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 1.802037 0.003644 0.006998 +x,y,z [Debye]: 4.580414 0.009262 0.017788 + + +-------------------------------------------------------------------------- +WARNING: There was an error initializing an OpenFabrics device. + + Local host: kennedy150 + Local device: mlx5_0 +-------------------------------------------------------------------------- +[kennedy150:00576] 7 more processes have sent help message help-mpi-btl-openib.txt / error in device init +[kennedy150:00576] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages + +Timings for individual modules: + +Sum of individual times ... 322134.859 sec (=5368.914 min) +GTO integral calculation ... 21.951 sec (= 0.366 min) 0.0 % +SCF iterations ... 495.286 sec (= 8.255 min) 0.2 % +MDCI module ... 321617.623 sec (=5360.294 min) 99.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 3 days 17 hours 29 minutes 31 seconds 377 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index cab2539..138b1a2 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -750,6 +750,7 @@ regressions: - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/dvb_soc.log +- loc_entry: ORCA/ORCA5.0/steom_orbs.log - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out tests: - Psi3SPTest