diff --git a/Butadien/p_{0,12}/orca_nmr.out b/Butadien/p_{0,12}/orca_nmr.out new file mode 100644 index 0000000..64055b3 --- /dev/null +++ b/Butadien/p_{0,12}/orca_nmr.out @@ -0,0 +1,3197 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + 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 : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + 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) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + 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: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:48:19 2026 + * Host name: algochem-pc1 + * Process ID: 58689 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.012511 -0.171672 -0.131449 + C 1.688621 0.230479 -0.716833 + C 0.609380 0.461319 0.353885 + C -0.732664 1.002733 -0.196980 + C -1.323358 0.039937 -1.209867 + C -2.189188 -0.928185 -0.817322 + C -2.635488 -1.016902 0.574773 + C -2.419721 0.015224 1.427702 + C -1.743316 1.271311 0.937787 + C 3.644030 -1.336950 -0.355465 + H 3.478119 0.562333 0.554228 + H 1.817160 1.173546 -1.298741 + H 1.350570 -0.542959 -1.438178 + H 0.422270 -0.488996 0.898744 + H 0.991361 1.183906 1.110072 + H -0.514485 1.969341 -0.702134 + H -0.978914 0.087761 -2.255323 + H -2.562407 -1.669221 -1.542392 + H -3.174846 -1.917751 0.907611 + H -2.789605 -0.025812 2.464995 + H -2.536069 1.968799 0.571716 + H -1.240124 1.804346 1.772084 + H 3.215760 -2.100987 -1.026606 + H 4.610405 -1.571597 0.117696 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 + 1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618 + 2 C 6.0000 0 12.011 1.151561 0.871767 0.668746 + 3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238 + 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 + 5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515 + 6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164 + 7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966 + 8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161 + 9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732 + 10 H 1.0000 0 1.008 6.572692 1.062655 1.047339 + 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265 + 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 + 13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380 + 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 + 15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841 + 16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943 + 17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698 + 18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136 + 19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165 + 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387 + 21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753 + 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004 + 23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502359672767 0.00000000 0.00000000 + C 2 1 0 1.537688290001 112.78989454 0.00000000 + C 3 2 1 1.548439041602 114.39839736 174.65920259 + C 4 3 2 1.517180152131 110.67459355 59.47885492 + C 5 4 3 1.356839479382 120.53675549 91.51289000 + C 6 5 4 1.464576008650 120.84163013 3.69166902 + C 7 6 5 1.356218034538 120.21180203 13.79838415 + C 8 7 6 1.508408095583 120.05363746 1.24453825 + C 1 2 3 1.344199476603 125.52897199 117.87801514 + H 1 2 3 1.107116569300 115.75038252 299.10413318 + H 2 1 3 1.115578128808 109.14726952 120.66783816 + H 2 1 3 1.110325820410 109.57074689 237.00789091 + H 3 2 1 1.111296576619 109.34136606 297.36548673 + H 3 2 1 1.113490114864 109.24003678 53.24674650 + H 4 3 2 1.112256115030 107.18309534 300.79941137 + H 5 4 3 1.101774501451 118.96159801 276.25353278 + H 6 5 4 1.101886237393 120.37212350 184.24893354 + H 7 6 5 1.101461350756 119.07702341 191.87981005 + H 8 7 6 1.102032165865 120.67855085 177.40925891 + H 9 8 7 1.117566466119 107.93936153 90.12920680 + H 9 8 7 1.110576419837 111.03027994 205.35494166 + H 10 1 2 1.103448219062 121.28291820 0.93015831 + H 10 1 2 1.101281611194 121.69270733 180.73873241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839048336177 0.00000000 0.00000000 + C 2 1 0 2.905809747439 112.78989454 0.00000000 + C 3 2 1 2.926125723699 114.39839736 174.65920259 + C 4 3 2 2.867054983349 110.67459355 59.47885492 + C 5 4 3 2.564055023724 120.53675549 91.51289000 + C 6 5 4 2.767647558661 120.84163013 3.69166902 + C 7 6 5 2.562880663162 120.21180203 13.79838415 + C 8 7 6 2.850478198841 120.05363746 1.24453825 + C 1 2 3 2.540168880141 125.52897199 117.87801514 + H 1 2 3 2.092147114303 115.75038252 299.10413318 + H 2 1 3 2.108137144439 109.14726952 120.66783816 + H 2 1 3 2.098211719997 109.57074689 237.00789091 + H 3 2 1 2.100046183375 109.34136606 297.36548673 + H 3 2 1 2.104191369921 109.24003678 53.24674650 + H 4 3 2 2.101859448185 107.18309534 300.79941137 + H 5 4 3 2.082052069080 118.96159801 276.25353278 + H 6 5 4 2.082263219410 120.37212350 184.24893354 + H 7 6 5 2.081460300028 119.07702341 191.87981005 + H 8 7 6 2.082538984257 120.67855085 177.40925891 + H 9 8 7 2.111894557419 107.93936153 90.12920680 + H 9 8 7 2.098685284283 111.03027994 205.35494166 + H 10 1 2 2.085214936989 121.28291820 0.93015831 + H 10 1 2 2.081120641481 121.69270733 180.73873241 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1182 +Number of shells ... 354 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 5178 + # of shells in Aux-J ... 1218 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5178 + # of shells in Aux-JK ... 1218 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5178 + # of shells in Aux-C ... 1218 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 62835 +Shell pairs after pre-screening ... 48355 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 87188 + la=0 lb=0: 5008 shell pairs + la=1 lb=0: 11800 shell pairs + la=1 lb=1: 6721 shell pairs + la=2 lb=0: 5937 shell pairs + la=2 lb=1: 6706 shell pairs + la=2 lb=2: 1713 shell pairs + la=3 lb=0: 2850 shell pairs + la=3 lb=1: 3101 shell pairs + la=3 lb=2: 1551 shell pairs + la=3 lb=3: 367 shell pairs + la=4 lb=0: 871 shell pairs + la=4 lb=1: 976 shell pairs + la=4 lb=2: 490 shell pairs + la=4 lb=3: 224 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 68.51 + MB left = 4027.49 + MB needed = 21.34 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951883664762 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.913e-06 +Time for diagonalization ... 0.102 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.063 sec +Total time needed ... 0.172 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 109690 +Total number of batches ... 1724 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4570 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 125.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5178 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1182 + Nuclear Repulsion ENuc .... 492.9518836648 Eh + +Convergence Acceleration: + AO-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 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +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 .... 0 + 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 + +------------------------------ +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 ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 74.000325669 + EX = -55.179144878 + EC = -2.410380685 + EX+EC = -57.589525563 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 120.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.4011674493518171 0.00e+00 1.09e-03 2.04e-02 1.48e-01 0.700 4.6 + 2 -389.5301457914886782 -1.29e-01 8.04e-04 1.45e-02 7.47e-02 0.700 4.6 + ***Turning on AO-DIIS*** + 3 -389.5782460452358578 -4.81e-02 4.34e-04 1.50e-02 2.54e-02 0.700 4.4 + 4 -389.6060702795841166 -2.78e-02 9.62e-04 3.79e-02 1.47e-02 0.000 4.3 + 5 -389.6681023596498221 -6.20e-02 1.25e-04 2.38e-03 5.80e-03 0.000 4.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6686048636303781 -5.03e-04 5.64e-05 1.13e-03 1.12e-03 4.8 + *** Restarting incremental Fock matrix formation *** + 7 -389.6686368681365025 -3.20e-05 6.83e-05 1.68e-03 2.46e-04 5.3 + 8 -389.6686373984991292 -5.30e-07 2.31e-05 6.08e-04 6.41e-04 4.0 + 9 -389.6686407300309725 -3.33e-06 2.29e-05 4.93e-04 2.83e-04 3.8 + 10 -389.6686411653800519 -4.35e-07 3.79e-06 1.25e-04 1.13e-04 4.0 + 11 -389.6686419339704912 -7.69e-07 6.89e-06 1.45e-04 6.49e-05 3.8 + 12 -389.6686419151482710 1.88e-08 1.71e-06 4.41e-05 1.06e-04 3.8 + 13 -389.6686420024726090 -8.73e-08 3.70e-06 7.84e-05 2.17e-05 3.8 + 14 -389.6686419724242683 3.00e-08 1.42e-06 2.53e-05 1.04e-05 3.4 + 15 -389.6686421172879022 -1.45e-07 1.40e-06 3.79e-05 3.29e-06 3.3 + 16 -389.6686419227166311 1.95e-07 1.35e-06 6.90e-05 6.50e-06 3.4 + 17 -389.6686421233256965 -2.01e-07 2.75e-06 1.15e-04 2.59e-06 3.5 + 18 -389.6686421364848343 -1.32e-08 1.55e-06 7.56e-05 2.93e-06 3.3 + 19 -389.6686420016162060 1.35e-07 2.41e-06 1.47e-04 2.35e-07 3.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.66864209891997 Eh -10603.42282 eV + +Components: +Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV +Electronic Energy : -882.62052576368171 Eh -24017.32552 eV +One Electron Energy: -1500.82874207474993 Eh -40839.62632 eV +Two Electron Energy: 618.20821631106821 Eh 16822.30080 eV + +Virial components: +Potential Energy : -777.10109583360600 Eh -21145.99586 eV +Kinetic Energy : 387.43245373468602 Eh 10542.57304 eV +Virial Ratio : 2.00577181478391 + +DFT components: +N(Alpha) : 37.000051897341 electrons +N(Beta) : 37.000051897341 electrons +N(Total) : 74.000103794682 electrons +E(X) : -57.113918709560 Eh +E(C) : -2.410361420384 Eh +E(XC) : -59.524280129944 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3487e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4664e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4062e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1230e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3468e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.9146e-07 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.001609 -272.1576 + 1 2.0000 -9.996535 -272.0195 + 2 2.0000 -9.993212 -271.9291 + 3 2.0000 -9.992514 -271.9101 + 4 2.0000 -9.992093 -271.8987 + 5 2.0000 -9.990982 -271.8684 + 6 2.0000 -9.990571 -271.8573 + 7 2.0000 -9.990329 -271.8507 + 8 2.0000 -9.989034 -271.8154 + 9 2.0000 -9.982626 -271.6411 + 10 2.0000 -0.785831 -21.3836 + 11 2.0000 -0.741307 -20.1720 + 12 2.0000 -0.701395 -19.0859 + 13 2.0000 -0.685197 -18.6451 + 14 2.0000 -0.652243 -17.7484 + 15 2.0000 -0.584949 -15.9173 + 16 2.0000 -0.550754 -14.9868 + 17 2.0000 -0.531334 -14.4583 + 18 2.0000 -0.504760 -13.7352 + 19 2.0000 -0.465508 -12.6671 + 20 2.0000 -0.436011 -11.8645 + 21 2.0000 -0.426822 -11.6144 + 22 2.0000 -0.406860 -11.0712 + 23 2.0000 -0.397306 -10.8112 + 24 2.0000 -0.379503 -10.3268 + 25 2.0000 -0.372321 -10.1314 + 26 2.0000 -0.367637 -10.0039 + 27 2.0000 -0.348936 -9.4950 + 28 2.0000 -0.335382 -9.1262 + 29 2.0000 -0.324382 -8.8269 + 30 2.0000 -0.306033 -8.3276 + 31 2.0000 -0.296071 -8.0565 + 32 2.0000 -0.287860 -7.8331 + 33 2.0000 -0.278243 -7.5714 + 34 2.0000 -0.276287 -7.5181 + 35 2.0000 -0.228349 -6.2137 + 36 2.0000 -0.190060 -5.1718 + 37 0.0000 -0.062856 -1.7104 + 38 0.0000 -0.023044 -0.6271 + 39 0.0000 -0.005903 -0.1606 + 40 0.0000 0.006966 0.1896 + 41 0.0000 0.009302 0.2531 + 42 0.0000 0.011001 0.2994 + 43 0.0000 0.024171 0.6577 + 44 0.0000 0.029454 0.8015 + 45 0.0000 0.033085 0.9003 + 46 0.0000 0.039775 1.0823 + 47 0.0000 0.042309 1.1513 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.126206 + 1 C : -0.268081 + 2 C : -0.117561 + 3 C : -0.069287 + 4 C : -0.226288 + 5 C : -0.122281 + 6 C : -0.121881 + 7 C : -0.173017 + 8 C : -0.166707 + 9 C : -0.239053 + 10 H : 0.091340 + 11 H : 0.121182 + 12 H : 0.103203 + 13 H : 0.158537 + 14 H : 0.111073 + 15 H : 0.136247 + 16 H : 0.133430 + 17 H : 0.116914 + 18 H : 0.115417 + 19 H : 0.107473 + 20 H : 0.108755 + 21 H : 0.112693 + 22 H : 0.100460 + 23 H : 0.113638 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.233181 s : 3.233181 + pz : 0.955284 p : 2.802684 + px : 0.923255 + py : 0.924145 + dz2 : 0.007194 d : 0.081555 + dxz : 0.012655 + dyz : 0.020944 + dx2y2 : 0.018529 + dxy : 0.022233 + f0 : 0.000834 f : 0.008206 + f+1 : 0.000992 + f-1 : 0.000738 + f+2 : 0.000902 + f-2 : 0.001343 + f+3 : 0.001544 + f-3 : 0.001852 + g0 : 0.000045 g : 0.000580 + g+1 : 0.000032 + g-1 : 0.000042 + g+2 : 0.000040 + g-2 : 0.000054 + g+3 : 0.000108 + g-3 : 0.000041 + g+4 : 0.000107 + g-4 : 0.000110 + + 1 C s : 3.356117 s : 3.356117 + pz : 0.958976 p : 2.805847 + px : 0.816036 + py : 1.030835 + dz2 : 0.011139 d : 0.098730 + dxz : 0.011879 + dyz : 0.031920 + dx2y2 : 0.026158 + dxy : 0.017634 + f0 : 0.001035 f : 0.006931 + f+1 : 0.001330 + f-1 : 0.000523 + f+2 : 0.000964 + f-2 : 0.001073 + f+3 : 0.001003 + f-3 : 0.001003 + g0 : 0.000027 g : 0.000456 + g+1 : 0.000050 + g-1 : 0.000014 + g+2 : 0.000085 + g-2 : 0.000045 + g+3 : 0.000086 + g-3 : 0.000092 + g+4 : 0.000030 + g-4 : 0.000026 + + 2 C s : 3.241292 s : 3.241292 + pz : 0.944512 p : 2.757224 + px : 0.766923 + py : 1.045788 + dz2 : 0.011729 d : 0.111349 + dxz : 0.013853 + dyz : 0.042627 + dx2y2 : 0.026166 + dxy : 0.016974 + f0 : 0.000999 f : 0.007261 + f+1 : 0.001373 + f-1 : 0.000563 + f+2 : 0.000977 + f-2 : 0.001177 + f+3 : 0.001212 + f-3 : 0.000958 + g0 : 0.000026 g : 0.000436 + g+1 : 0.000050 + g-1 : 0.000016 + g+2 : 0.000068 + g-2 : 0.000054 + g+3 : 0.000084 + g-3 : 0.000080 + g+4 : 0.000030 + g-4 : 0.000027 + + 3 C s : 3.292796 s : 3.292796 + pz : 0.838385 p : 2.640848 + px : 0.826179 + py : 0.976284 + dz2 : 0.017446 d : 0.126156 + dxz : 0.018346 + dyz : 0.029216 + dx2y2 : 0.034701 + dxy : 0.026449 + f0 : 0.001310 f : 0.008967 + f+1 : 0.001415 + f-1 : 0.001056 + f+2 : 0.001512 + f-2 : 0.001376 + f+3 : 0.001193 + f-3 : 0.001105 + g0 : 0.000032 g : 0.000520 + g+1 : 0.000058 + g-1 : 0.000041 + g+2 : 0.000067 + g-2 : 0.000067 + g+3 : 0.000090 + g-3 : 0.000098 + g+4 : 0.000033 + g-4 : 0.000034 + + 4 C s : 3.272511 s : 3.272511 + pz : 0.999153 p : 2.851342 + px : 0.957206 + py : 0.894983 + dz2 : 0.025894 d : 0.093540 + dxz : 0.021719 + dyz : 0.008232 + dx2y2 : 0.023872 + dxy : 0.013823 + f0 : 0.001104 f : 0.008331 + f+1 : 0.000914 + f-1 : 0.001431 + f+2 : 0.000904 + f-2 : 0.001464 + f+3 : 0.001120 + f-3 : 0.001394 + g0 : 0.000065 g : 0.000563 + g+1 : 0.000073 + g-1 : 0.000058 + g+2 : 0.000029 + g-2 : 0.000078 + g+3 : 0.000069 + g-3 : 0.000063 + g+4 : 0.000051 + g-4 : 0.000076 + + 5 C s : 3.213065 s : 3.213065 + pz : 0.929672 p : 2.815462 + px : 0.951952 + py : 0.933838 + dz2 : 0.010707 d : 0.084577 + dxz : 0.017875 + dyz : 0.029961 + dx2y2 : 0.015487 + dxy : 0.010548 + f0 : 0.001385 f : 0.008580 + f+1 : 0.001290 + f-1 : 0.001647 + f+2 : 0.000562 + f-2 : 0.001335 + f+3 : 0.001183 + f-3 : 0.001177 + g0 : 0.000107 g : 0.000597 + g+1 : 0.000086 + g-1 : 0.000068 + g+2 : 0.000033 + g-2 : 0.000079 + g+3 : 0.000063 + g-3 : 0.000039 + g+4 : 0.000051 + g-4 : 0.000072 + + 6 C s : 3.202244 s : 3.202244 + pz : 0.894914 p : 2.829851 + px : 0.987748 + py : 0.947190 + dz2 : 0.018160 d : 0.080555 + dxz : 0.017267 + dyz : 0.020703 + dx2y2 : 0.008799 + dxy : 0.015625 + f0 : 0.001439 f : 0.008630 + f+1 : 0.000948 + f-1 : 0.002111 + f+2 : 0.001125 + f-2 : 0.001412 + f+3 : 0.001023 + f-3 : 0.000573 + g0 : 0.000092 g : 0.000601 + g+1 : 0.000064 + g-1 : 0.000114 + g+2 : 0.000080 + g-2 : 0.000054 + g+3 : 0.000085 + g-3 : 0.000065 + g+4 : 0.000025 + g-4 : 0.000021 + + 7 C s : 3.258756 s : 3.258756 + pz : 0.968080 p : 2.812414 + px : 0.954121 + py : 0.890213 + dz2 : 0.026198 d : 0.093036 + dxz : 0.015130 + dyz : 0.017553 + dx2y2 : 0.017355 + dxy : 0.016800 + f0 : 0.000964 f : 0.008245 + f+1 : 0.000726 + f-1 : 0.001890 + f+2 : 0.001167 + f-2 : 0.001478 + f+3 : 0.000873 + f-3 : 0.001146 + g0 : 0.000063 g : 0.000567 + g+1 : 0.000046 + g-1 : 0.000084 + g+2 : 0.000074 + g-2 : 0.000055 + g+3 : 0.000089 + g-3 : 0.000080 + g+4 : 0.000043 + g-4 : 0.000031 + + 8 C s : 3.248846 s : 3.248846 + pz : 0.919352 p : 2.815006 + px : 0.941855 + py : 0.953799 + dz2 : 0.012183 d : 0.095174 + dxz : 0.017977 + dyz : 0.024729 + dx2y2 : 0.012347 + dxy : 0.027938 + f0 : 0.001001 f : 0.007217 + f+1 : 0.001019 + f-1 : 0.001145 + f+2 : 0.000818 + f-2 : 0.001136 + f+3 : 0.000872 + f-3 : 0.001225 + g0 : 0.000030 g : 0.000464 + g+1 : 0.000058 + g-1 : 0.000024 + g+2 : 0.000040 + g-2 : 0.000090 + g+3 : 0.000073 + g-3 : 0.000069 + g+4 : 0.000051 + g-4 : 0.000030 + + 9 C s : 3.238629 s : 3.238629 + pz : 0.999075 p : 2.933835 + px : 0.998836 + py : 0.935924 + dz2 : 0.003621 d : 0.060515 + dxz : 0.010592 + dyz : 0.015462 + dx2y2 : 0.017992 + dxy : 0.012848 + f0 : 0.000832 f : 0.005603 + f+1 : 0.000324 + f-1 : 0.000671 + f+2 : 0.000644 + f-2 : 0.000835 + f+3 : 0.000982 + f-3 : 0.001316 + g0 : 0.000033 g : 0.000472 + g+1 : 0.000026 + g-1 : 0.000038 + g+2 : 0.000027 + g-2 : 0.000045 + g+3 : 0.000095 + g-3 : 0.000023 + g+4 : 0.000090 + g-4 : 0.000095 + + 10 H s : 0.859711 s : 0.859711 + pz : 0.016909 p : 0.043967 + px : 0.013592 + py : 0.013466 + dz2 : 0.000894 d : 0.004901 + dxz : 0.001041 + dyz : 0.001119 + dx2y2 : 0.000985 + dxy : 0.000862 + f0 : 0.000009 f : 0.000080 + f+1 : 0.000005 + f-1 : 0.000012 + f+2 : 0.000005 + f-2 : 0.000039 + f+3 : 0.000012 + f-3 : -0.000002 + + 11 H s : 0.831754 s : 0.831754 + pz : 0.014830 p : 0.041577 + px : 0.015666 + py : 0.011082 + dz2 : 0.000928 d : 0.005403 + dxz : 0.000842 + dyz : 0.001399 + dx2y2 : 0.000913 + dxy : 0.001321 + f0 : 0.000014 f : 0.000083 + f+1 : 0.000001 + f-1 : 0.000005 + f+2 : 0.000041 + f-2 : 0.000005 + f+3 : 0.000003 + f-3 : 0.000015 + + 12 H s : 0.844145 s : 0.844145 + pz : 0.016049 p : 0.046500 + px : 0.017257 + py : 0.013193 + dz2 : 0.001294 d : 0.006066 + dxz : 0.001242 + dyz : 0.001398 + dx2y2 : 0.001185 + dxy : 0.000946 + f0 : 0.000007 f : 0.000087 + f+1 : 0.000005 + f-1 : 0.000020 + f+2 : 0.000021 + f-2 : 0.000024 + f+3 : 0.000009 + f-3 : 0.000001 + + 13 H s : 0.788740 s : 0.788740 + pz : 0.016175 p : 0.047057 + px : 0.016192 + py : 0.014689 + dz2 : 0.000842 d : 0.005582 + dxz : 0.000784 + dyz : 0.001509 + dx2y2 : 0.001129 + dxy : 0.001318 + f0 : 0.000015 f : 0.000084 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000037 + f-2 : 0.000007 + f+3 : 0.000007 + f-3 : 0.000015 + + 14 H s : 0.838358 s : 0.838358 + pz : 0.015591 p : 0.044784 + px : 0.015431 + py : 0.013762 + dz2 : 0.001356 d : 0.005699 + dxz : 0.001321 + dyz : 0.001161 + dx2y2 : 0.001019 + dxy : 0.000842 + f0 : 0.000004 f : 0.000085 + f+1 : 0.000008 + f-1 : 0.000024 + f+2 : 0.000014 + f-2 : 0.000027 + f+3 : 0.000008 + f-3 : 0.000000 + + 15 H s : 0.807651 s : 0.807651 + pz : 0.015741 p : 0.049425 + px : 0.015214 + py : 0.018470 + dz2 : 0.000935 d : 0.006594 + dxz : 0.000832 + dyz : 0.001782 + dx2y2 : 0.001451 + dxy : 0.001593 + f0 : 0.000016 f : 0.000083 + f+1 : 0.000001 + f-1 : -0.000001 + f+2 : 0.000033 + f-2 : 0.000009 + f+3 : 0.000011 + f-3 : 0.000015 + + 16 H s : 0.820585 s : 0.820585 + pz : 0.015062 p : 0.041257 + px : 0.014278 + py : 0.011916 + dz2 : 0.001833 d : 0.004648 + dxz : 0.001166 + dyz : 0.001229 + dx2y2 : 0.000220 + dxy : 0.000200 + f0 : 0.000045 f : 0.000080 + f+1 : 0.000036 + f-1 : -0.000003 + f+2 : 0.000002 + f-2 : -0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.833221 s : 0.833221 + pz : 0.014522 p : 0.044934 + px : 0.015419 + py : 0.014992 + dz2 : 0.001236 d : 0.004852 + dxz : 0.000700 + dyz : 0.001300 + dx2y2 : 0.000797 + dxy : 0.000818 + f0 : 0.000004 f : 0.000079 + f+1 : 0.000005 + f-1 : 0.000018 + f+2 : 0.000015 + f-2 : 0.000028 + f+3 : 0.000008 + f-3 : 0.000001 + + 18 H s : 0.834399 s : 0.834399 + pz : 0.010913 p : 0.045226 + px : 0.018949 + py : 0.015363 + dz2 : 0.000579 d : 0.004879 + dxz : 0.000588 + dyz : 0.001148 + dx2y2 : 0.001173 + dxy : 0.001391 + f0 : 0.000013 f : 0.000079 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000018 + f+3 : 0.000040 + f-3 : -0.000000 + + 19 H s : 0.844432 s : 0.844432 + pz : 0.015355 p : 0.043316 + px : 0.017507 + py : 0.010454 + dz2 : 0.001568 d : 0.004699 + dxz : 0.001430 + dyz : 0.001312 + dx2y2 : 0.000133 + dxy : 0.000256 + f0 : 0.000037 f : 0.000080 + f+1 : 0.000045 + f-1 : -0.000004 + f+2 : 0.000003 + f-2 : -0.000001 + f+3 : 0.000000 + f-3 : -0.000000 + + 20 H s : 0.840608 s : 0.840608 + pz : 0.012726 p : 0.044872 + px : 0.012748 + py : 0.019398 + dz2 : 0.000764 d : 0.005680 + dxz : 0.001066 + dyz : 0.000834 + dx2y2 : 0.001689 + dxy : 0.001326 + f0 : 0.000013 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000002 + f-2 : 0.000025 + f+3 : 0.000013 + f-3 : 0.000025 + + 21 H s : 0.838569 s : 0.838569 + pz : 0.012884 p : 0.042874 + px : 0.013206 + py : 0.016784 + dz2 : 0.001568 d : 0.005778 + dxz : 0.001184 + dyz : 0.001300 + dx2y2 : 0.000786 + dxy : 0.000940 + f0 : -0.000000 f : 0.000087 + f+1 : 0.000021 + f-1 : 0.000025 + f+2 : 0.000001 + f-2 : 0.000035 + f+3 : 0.000003 + f-3 : 0.000001 + + 22 H s : 0.849946 s : 0.849946 + pz : 0.017318 p : 0.045029 + px : 0.013606 + py : 0.014105 + dz2 : 0.000880 d : 0.004480 + dxz : 0.000722 + dyz : 0.001135 + dx2y2 : 0.000915 + dxy : 0.000828 + f0 : 0.000011 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000012 + f+2 : 0.000011 + f-2 : 0.000035 + f+3 : 0.000013 + f-3 : -0.000001 + + 23 H s : 0.837723 s : 0.837723 + pz : 0.015687 p : 0.044163 + px : 0.016141 + py : 0.012334 + dz2 : 0.000624 d : 0.004391 + dxz : 0.001264 + dyz : 0.000335 + dx2y2 : 0.001048 + dxy : 0.001120 + f0 : 0.000018 f : 0.000085 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : 0.000032 + f-2 : 0.000008 + f+3 : 0.000017 + f-3 : 0.000011 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.064040 + 1 C : 0.085571 + 2 C : 0.117204 + 3 C : -0.047295 + 4 C : 0.110483 + 5 C : 0.067786 + 6 C : 0.061000 + 7 C : 0.107322 + 8 C : 0.107401 + 9 C : 0.220571 + 10 H : -0.076195 + 11 H : -0.047708 + 12 H : -0.050438 + 13 H : -0.038995 + 14 H : -0.047588 + 15 H : -0.041816 + 16 H : -0.075029 + 17 H : -0.075563 + 18 H : -0.077011 + 19 H : -0.080622 + 20 H : -0.039664 + 21 H : -0.046654 + 22 H : -0.097208 + 23 H : -0.099593 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.567104 s : 2.567104 + pz : 0.841821 p : 2.749521 + px : 0.918015 + py : 0.989685 + dz2 : 0.048388 d : 0.563876 + dxz : 0.091601 + dyz : 0.120791 + dx2y2 : 0.148496 + dxy : 0.154601 + f0 : 0.004575 f : 0.052615 + f+1 : 0.006998 + f-1 : 0.003846 + f+2 : 0.007132 + f-2 : 0.007347 + f+3 : 0.009682 + f-3 : 0.013035 + g0 : 0.000347 g : 0.002844 + g+1 : 0.000212 + g-1 : 0.000213 + g+2 : 0.000290 + g-2 : 0.000218 + g+3 : 0.000522 + g-3 : 0.000177 + g+4 : 0.000448 + g-4 : 0.000416 + + 1 C s : 2.494757 s : 2.494757 + pz : 0.915111 p : 2.771807 + px : 0.910583 + py : 0.946114 + dz2 : 0.069849 d : 0.585468 + dxz : 0.140560 + dyz : 0.152223 + dx2y2 : 0.128192 + dxy : 0.094644 + f0 : 0.008608 f : 0.060583 + f+1 : 0.010324 + f-1 : 0.005089 + f+2 : 0.010070 + f-2 : 0.009186 + f+3 : 0.008321 + f-3 : 0.008984 + g0 : 0.000208 g : 0.001812 + g+1 : 0.000241 + g-1 : 0.000057 + g+2 : 0.000221 + g-2 : 0.000214 + g+3 : 0.000231 + g-3 : 0.000265 + g+4 : 0.000212 + g-4 : 0.000163 + + 2 C s : 2.492174 s : 2.492174 + pz : 0.909504 p : 2.746159 + px : 0.888724 + py : 0.947930 + dz2 : 0.070095 d : 0.584045 + dxz : 0.138894 + dyz : 0.151590 + dx2y2 : 0.123014 + dxy : 0.100451 + f0 : 0.008075 f : 0.058672 + f+1 : 0.009826 + f-1 : 0.005284 + f+2 : 0.009137 + f-2 : 0.009694 + f+3 : 0.008753 + f-3 : 0.007903 + g0 : 0.000196 g : 0.001747 + g+1 : 0.000230 + g-1 : 0.000074 + g+2 : 0.000177 + g-2 : 0.000245 + g+3 : 0.000252 + g-3 : 0.000219 + g+4 : 0.000202 + g-4 : 0.000152 + + 3 C s : 2.497365 s : 2.497365 + pz : 0.913972 p : 2.755108 + px : 0.904557 + py : 0.936579 + dz2 : 0.120315 d : 0.719715 + dxz : 0.164888 + dyz : 0.159293 + dx2y2 : 0.150453 + dxy : 0.124766 + f0 : 0.011519 f : 0.072843 + f+1 : 0.011192 + f-1 : 0.007861 + f+2 : 0.012040 + f-2 : 0.010585 + f+3 : 0.009589 + f-3 : 0.010057 + g0 : 0.000176 g : 0.002264 + g+1 : 0.000281 + g-1 : 0.000277 + g+2 : 0.000226 + g-2 : 0.000258 + g+3 : 0.000285 + g-3 : 0.000358 + g+4 : 0.000232 + g-4 : 0.000171 + + 4 C s : 2.552481 s : 2.552481 + pz : 0.960790 p : 2.743059 + px : 0.880030 + py : 0.902240 + dz2 : 0.134227 d : 0.537818 + dxz : 0.102012 + dyz : 0.104431 + dx2y2 : 0.104750 + dxy : 0.092399 + f0 : 0.007731 f : 0.053342 + f+1 : 0.007740 + f-1 : 0.009777 + f+2 : 0.006878 + f-2 : 0.009359 + f+3 : 0.006405 + f-3 : 0.005452 + g0 : 0.000272 g : 0.002817 + g+1 : 0.000368 + g-1 : 0.000210 + g+2 : 0.000177 + g-2 : 0.000382 + g+3 : 0.000392 + g-3 : 0.000302 + g+4 : 0.000283 + g-4 : 0.000430 + + 5 C s : 2.554647 s : 2.554647 + pz : 0.960474 p : 2.772880 + px : 0.882164 + py : 0.930242 + dz2 : 0.122056 d : 0.546548 + dxz : 0.125200 + dyz : 0.161358 + dx2y2 : 0.064961 + dxy : 0.072973 + f0 : 0.010351 f : 0.055222 + f+1 : 0.009440 + f-1 : 0.011723 + f+2 : 0.003884 + f-2 : 0.008944 + f+3 : 0.006232 + f-3 : 0.004647 + g0 : 0.000490 g : 0.002918 + g+1 : 0.000308 + g-1 : 0.000227 + g+2 : 0.000171 + g-2 : 0.000477 + g+3 : 0.000433 + g-3 : 0.000122 + g+4 : 0.000294 + g-4 : 0.000396 + + 6 C s : 2.555489 s : 2.555489 + pz : 0.971982 p : 2.779977 + px : 0.832616 + py : 0.975379 + dz2 : 0.168245 d : 0.545416 + dxz : 0.101381 + dyz : 0.152841 + dx2y2 : 0.049641 + dxy : 0.073306 + f0 : 0.009849 f : 0.055200 + f+1 : 0.005935 + f-1 : 0.015953 + f+2 : 0.007895 + f-2 : 0.007924 + f+3 : 0.005664 + f-3 : 0.001980 + g0 : 0.000337 g : 0.002919 + g+1 : 0.000303 + g-1 : 0.000552 + g+2 : 0.000384 + g-2 : 0.000237 + g+3 : 0.000444 + g-3 : 0.000171 + g+4 : 0.000245 + g-4 : 0.000245 + + 7 C s : 2.558170 s : 2.558170 + pz : 0.980813 p : 2.739067 + px : 0.808652 + py : 0.949602 + dz2 : 0.141063 d : 0.539358 + dxz : 0.063223 + dyz : 0.127103 + dx2y2 : 0.100909 + dxy : 0.107060 + f0 : 0.007038 f : 0.053261 + f+1 : 0.004326 + f-1 : 0.012984 + f+2 : 0.008500 + f-2 : 0.008860 + f+3 : 0.005643 + f-3 : 0.005909 + g0 : 0.000248 g : 0.002822 + g+1 : 0.000336 + g-1 : 0.000350 + g+2 : 0.000357 + g-2 : 0.000240 + g+3 : 0.000417 + g-3 : 0.000256 + g+4 : 0.000372 + g-4 : 0.000246 + + 8 C s : 2.491645 s : 2.491645 + pz : 0.915051 p : 2.763252 + px : 0.923882 + py : 0.924319 + dz2 : 0.093878 d : 0.575280 + dxz : 0.124030 + dyz : 0.127796 + dx2y2 : 0.080860 + dxy : 0.148717 + f0 : 0.007812 f : 0.060575 + f+1 : 0.008220 + f-1 : 0.009931 + f+2 : 0.006351 + f-2 : 0.010812 + f+3 : 0.007520 + f-3 : 0.009930 + g0 : 0.000178 g : 0.001846 + g+1 : 0.000231 + g-1 : 0.000135 + g+2 : 0.000145 + g-2 : 0.000314 + g+3 : 0.000216 + g-3 : 0.000205 + g+4 : 0.000300 + g-4 : 0.000122 + + 9 C s : 2.574607 s : 2.574607 + pz : 0.868803 p : 2.798456 + px : 0.948583 + py : 0.981070 + dz2 : 0.025902 d : 0.366503 + dxz : 0.040610 + dyz : 0.091926 + dx2y2 : 0.109590 + dxy : 0.098475 + f0 : 0.004751 f : 0.037497 + f+1 : 0.002544 + f-1 : 0.003168 + f+2 : 0.005294 + f-2 : 0.005102 + f+3 : 0.006953 + f-3 : 0.009685 + g0 : 0.000272 g : 0.002366 + g+1 : 0.000207 + g-1 : 0.000201 + g+2 : 0.000229 + g-2 : 0.000178 + g+3 : 0.000476 + g-3 : 0.000104 + g+4 : 0.000365 + g-4 : 0.000334 + + 10 H s : 0.777490 s : 0.777490 + pz : 0.085388 p : 0.234084 + px : 0.064772 + py : 0.083923 + dz2 : 0.012827 d : 0.062965 + dxz : 0.011108 + dyz : 0.014532 + dx2y2 : 0.013356 + dxy : 0.011142 + f0 : 0.000148 f : 0.001657 + f+1 : 0.000137 + f-1 : 0.000342 + f+2 : 0.000340 + f-2 : 0.000315 + f+3 : 0.000165 + f-3 : 0.000210 + + 11 H s : 0.745745 s : 0.745745 + pz : 0.075168 p : 0.234857 + px : 0.057778 + py : 0.101911 + dz2 : 0.012060 d : 0.065439 + dxz : 0.007547 + dyz : 0.017825 + dx2y2 : 0.012611 + dxy : 0.015397 + f0 : 0.000100 f : 0.001667 + f+1 : 0.000033 + f-1 : 0.000463 + f+2 : 0.000301 + f-2 : 0.000314 + f+3 : 0.000255 + f-3 : 0.000200 + + 12 H s : 0.745831 s : 0.745831 + pz : 0.083095 p : 0.236863 + px : 0.064744 + py : 0.089024 + dz2 : 0.015654 d : 0.066043 + dxz : 0.011677 + dyz : 0.015339 + dx2y2 : 0.012673 + dxy : 0.010700 + f0 : 0.000153 f : 0.001701 + f+1 : 0.000129 + f-1 : 0.000456 + f+2 : 0.000331 + f-2 : 0.000324 + f+3 : 0.000139 + f-3 : 0.000170 + + 13 H s : 0.738134 s : 0.738134 + pz : 0.072743 p : 0.233391 + px : 0.057579 + py : 0.103069 + dz2 : 0.011040 d : 0.065772 + dxz : 0.006907 + dyz : 0.018688 + dx2y2 : 0.013454 + dxy : 0.015683 + f0 : 0.000106 f : 0.001697 + f+1 : 0.000037 + f-1 : 0.000436 + f+2 : 0.000317 + f-2 : 0.000299 + f+3 : 0.000278 + f-3 : 0.000224 + + 14 H s : 0.747080 s : 0.747080 + pz : 0.086854 p : 0.233020 + px : 0.061470 + py : 0.084696 + dz2 : 0.016716 d : 0.065801 + dxz : 0.012901 + dyz : 0.014660 + dx2y2 : 0.011709 + dxy : 0.009815 + f0 : 0.000182 f : 0.001687 + f+1 : 0.000165 + f-1 : 0.000428 + f+2 : 0.000335 + f-2 : 0.000307 + f+3 : 0.000132 + f-3 : 0.000138 + + 15 H s : 0.740837 s : 0.740837 + pz : 0.069626 p : 0.231512 + px : 0.058713 + py : 0.103173 + dz2 : 0.010611 d : 0.067712 + dxz : 0.006872 + dyz : 0.018541 + dx2y2 : 0.014417 + dxy : 0.017270 + f0 : 0.000115 f : 0.001756 + f+1 : 0.000039 + f-1 : 0.000415 + f+2 : 0.000309 + f-2 : 0.000292 + f+3 : 0.000326 + f-3 : 0.000259 + + 16 H s : 0.774194 s : 0.774194 + pz : 0.112438 p : 0.235749 + px : 0.065945 + py : 0.057366 + dz2 : 0.021722 d : 0.063383 + dxz : 0.018389 + dyz : 0.018670 + dx2y2 : 0.002423 + dxy : 0.002179 + f0 : 0.000546 f : 0.001703 + f+1 : 0.000429 + f-1 : 0.000445 + f+2 : 0.000142 + f-2 : 0.000127 + f+3 : 0.000008 + f-3 : 0.000006 + + 17 H s : 0.778060 s : 0.778060 + pz : 0.080414 p : 0.232900 + px : 0.067159 + py : 0.085328 + dz2 : 0.016160 d : 0.062916 + dxz : 0.009783 + dyz : 0.014907 + dx2y2 : 0.011017 + dxy : 0.011049 + f0 : 0.000215 f : 0.001687 + f+1 : 0.000125 + f-1 : 0.000405 + f+2 : 0.000317 + f-2 : 0.000312 + f+3 : 0.000135 + f-3 : 0.000178 + + 18 H s : 0.778852 s : 0.778852 + pz : 0.057420 p : 0.233505 + px : 0.078303 + py : 0.097781 + dz2 : 0.008382 d : 0.062963 + dxz : 0.006643 + dyz : 0.014682 + dx2y2 : 0.017374 + dxy : 0.015883 + f0 : 0.000150 f : 0.001691 + f+1 : 0.000107 + f-1 : 0.000276 + f+2 : 0.000147 + f-2 : 0.000288 + f+3 : 0.000288 + f-3 : 0.000435 + + 19 H s : 0.780341 s : 0.780341 + pz : 0.111522 p : 0.235621 + px : 0.070620 + py : 0.053479 + dz2 : 0.021350 d : 0.062965 + dxz : 0.018479 + dyz : 0.018601 + dx2y2 : 0.001950 + dxy : 0.002586 + f0 : 0.000528 f : 0.001695 + f+1 : 0.000446 + f-1 : 0.000429 + f+2 : 0.000119 + f-2 : 0.000159 + f+3 : 0.000006 + f-3 : 0.000009 + + 20 H s : 0.739435 s : 0.739435 + pz : 0.065170 p : 0.233512 + px : 0.086717 + py : 0.081625 + dz2 : 0.008285 d : 0.065065 + dxz : 0.013124 + dyz : 0.009626 + dx2y2 : 0.019016 + dxy : 0.015014 + f0 : 0.000128 f : 0.001653 + f+1 : 0.000216 + f-1 : 0.000139 + f+2 : 0.000182 + f-2 : 0.000293 + f+3 : 0.000347 + f-3 : 0.000348 + + 21 H s : 0.745793 s : 0.745793 + pz : 0.089442 p : 0.233321 + px : 0.071956 + py : 0.071923 + dz2 : 0.018239 d : 0.065837 + dxz : 0.014655 + dyz : 0.014530 + dx2y2 : 0.009467 + dxy : 0.008946 + f0 : 0.000279 f : 0.001703 + f+1 : 0.000260 + f-1 : 0.000321 + f+2 : 0.000352 + f-2 : 0.000297 + f+3 : 0.000124 + f-3 : 0.000069 + + 22 H s : 0.791212 s : 0.791212 + pz : 0.087286 p : 0.242505 + px : 0.070100 + py : 0.085118 + dz2 : 0.013122 d : 0.061871 + dxz : 0.009624 + dyz : 0.014488 + dx2y2 : 0.013576 + dxy : 0.011061 + f0 : 0.000139 f : 0.001619 + f+1 : 0.000110 + f-1 : 0.000370 + f+2 : 0.000329 + f-2 : 0.000291 + f+3 : 0.000172 + f-3 : 0.000208 + + 23 H s : 0.794235 s : 0.794235 + pz : 0.076478 p : 0.242144 + px : 0.107169 + py : 0.058496 + dz2 : 0.009462 d : 0.061585 + dxz : 0.016417 + dyz : 0.004953 + dx2y2 : 0.014112 + dxy : 0.016642 + f0 : 0.000104 f : 0.001628 + f+1 : 0.000379 + f-1 : 0.000028 + f+2 : 0.000270 + f-2 : 0.000247 + f+3 : 0.000294 + f-3 : 0.000307 + + + + ***************************** + * 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 6.1262 6.0000 -0.1262 3.8113 3.8113 -0.0000 + 1 C 6.2681 6.0000 -0.2681 3.8095 3.8095 -0.0000 + 2 C 6.1176 6.0000 -0.1176 3.5865 3.5865 -0.0000 + 3 C 6.0693 6.0000 -0.0693 3.6073 3.6073 -0.0000 + 4 C 6.2263 6.0000 -0.2263 3.8492 3.8492 -0.0000 + 5 C 6.1223 6.0000 -0.1223 3.8853 3.8853 0.0000 + 6 C 6.1219 6.0000 -0.1219 3.8795 3.8795 0.0000 + 7 C 6.1730 6.0000 -0.1730 3.8526 3.8526 0.0000 + 8 C 6.1667 6.0000 -0.1667 3.7820 3.7820 -0.0000 + 9 C 6.2391 6.0000 -0.2391 3.8691 3.8691 -0.0000 + 10 H 0.9087 1.0000 0.0913 1.0306 1.0306 -0.0000 + 11 H 0.8788 1.0000 0.1212 1.0167 1.0167 -0.0000 + 12 H 0.8968 1.0000 0.1032 1.0152 1.0152 -0.0000 + 13 H 0.8415 1.0000 0.1585 1.0245 1.0245 -0.0000 + 14 H 0.8889 1.0000 0.1111 1.0291 1.0291 -0.0000 + 15 H 0.8638 1.0000 0.1362 1.0233 1.0233 -0.0000 + 16 H 0.8666 1.0000 0.1334 1.0043 1.0043 -0.0000 + 17 H 0.8831 1.0000 0.1169 1.0178 1.0178 0.0000 + 18 H 0.8846 1.0000 0.1154 1.0146 1.0146 -0.0000 + 19 H 0.8925 1.0000 0.1075 1.0293 1.0293 0.0000 + 20 H 0.8912 1.0000 0.1088 1.0235 1.0235 -0.0000 + 21 H 0.8873 1.0000 0.1127 0.9946 0.9946 -0.0000 + 22 H 0.8995 1.0000 0.1005 1.0412 1.0412 -0.0000 + 23 H 0.8864 1.0000 0.1136 1.0265 1.0265 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9905 B( 0-C , 9-C ) : 1.8053 B( 0-C , 10-H ) : 1.0141 +B( 1-C , 2-C ) : 0.8413 B( 1-C , 11-H ) : 0.9741 B( 1-C , 12-H ) : 0.9777 +B( 2-C , 3-C ) : 0.8143 B( 2-C , 13-H ) : 0.9726 B( 2-C , 14-H ) : 0.9887 +B( 3-C , 4-C ) : 0.9331 B( 3-C , 8-C ) : 0.8397 B( 3-C , 15-H ) : 0.9906 +B( 4-C , 5-C ) : 1.7234 B( 4-C , 16-H ) : 1.0018 B( 5-C , 6-C ) : 1.1111 +B( 5-C , 17-H ) : 1.0141 B( 6-C , 7-C ) : 1.7105 B( 6-C , 18-H ) : 1.0133 +B( 7-C , 8-C ) : 0.9824 B( 7-C , 19-H ) : 1.0130 B( 8-C , 20-H ) : 0.9660 +B( 8-C , 21-H ) : 0.9784 B( 9-C , 22-H ) : 1.0098 B( 9-C , 23-H ) : 1.0046 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 19 sec + +Total time .... 79.996 sec +Sum of individual times .... 77.012 sec ( 96.3%) + +SCF preparation .... 0.601 sec ( 0.8%) +Fock matrix formation .... 70.075 sec ( 87.6%) + Startup .... 0.240 sec ( 0.3% of F) + Split-RI-J .... 46.136 sec ( 65.8% of F) + XC integration .... 25.584 sec ( 36.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.067 sec ( 8.1% of XC) + Density eval. .... 10.038 sec ( 39.2% of XC) + XC-Functional eval. .... 0.154 sec ( 0.6% of XC) + XC-Potential eval. .... 11.078 sec ( 43.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.755 sec ( 0.9%) +Total Energy calculation .... 0.308 sec ( 0.4%) +Population analysis .... 0.201 sec ( 0.3%) +Orbital Transformation .... 0.522 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.232 sec ( 2.8%) +SOSCF solution .... 2.318 sec ( 2.9%) +Finished LeanSCF after 80.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 148.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3236, -0.0670, -0.0207) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 19.8 sec) + DFT XC-terms ... done ( 28.2 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 0.8 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 6.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 56.5 sec) + + +Property integrals calculated in 56.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 318.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.668642098920 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.323642 -0.067031 -0.020722 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1182 +Dimension of the CPSCF-problem ... 42365 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.8206e-01 ( 1.6 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.1478e-03 ( 1.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.5220e-05 ( 1.6 sec 3/ 3 done) + +CP-SCF equations solved in 4.9 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 183.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.323642 -0.067031 -0.020722 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 24 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -389.6686420989199746 Eh +Basis : AO + X Y Z +Electronic contribution: -4.287987193 -0.644686690 -0.212077656 +Nuclear contribution : 4.209494532 0.871857256 0.269532260 + ----------------------------------------- +Total Dipole Moment : -0.078492661 0.227170566 0.057454604 + ----------------------------------------- +Magnitude (a.u.) : 0.247120609 +Magnitude (Debye) : 0.628130671 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087666 0.022362 0.021216 +Rotational constants in MHz : 2628.158076 670.396855 636.046100 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.104616 0.206180 -0.087257 +x,y,z [Debye]: 0.265913 0.524068 -0.221791 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.856 -11.049 7.797 + -7.139 261.662 1.214 + 8.549 5.639 238.208 + +Paramagnetic contribution to the shielding tensor (ppm): + -253.501 -5.335 -104.300 + -6.471 -229.542 -62.077 + -98.081 -74.781 -185.200 + +Total shielding tensor (ppm): + 9.354 -16.384 -96.503 + -13.609 32.120 -60.863 + -89.531 -69.142 53.008 + + + Diagonalized sT*s matrix: + + sDSO 271.023 255.869 235.833 iso= 254.242 + sPSO -233.229 -343.348 -91.666 iso= -222.748 + --------------- --------------- --------------- + Total 37.794 -87.479 144.168 iso= 31.494 + + Orientation: + X 0.6327424 0.6087147 -0.4786475 + Y -0.7743435 0.4930646 -0.3965847 + Z -0.0054028 0.6215736 0.7833372 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.631 -6.723 -3.087 + -1.785 238.670 -6.393 + -8.704 -3.570 249.179 + +Paramagnetic contribution to the shielding tensor (ppm): + -104.449 -2.742 9.019 + -4.327 -111.453 -1.650 + 10.518 -2.220 -110.125 + +Total shielding tensor (ppm): + 154.182 -9.465 5.932 + -6.112 127.217 -8.043 + 1.814 -5.791 139.053 + + + Diagonalized sT*s matrix: + + sDSO 235.220 255.292 255.969 iso= 248.827 + sPSO -112.220 -115.812 -97.995 iso= -108.676 + --------------- --------------- --------------- + Total 123.000 139.479 157.974 iso= 140.151 + + Orientation: + X 0.1888170 -0.3815156 -0.9048724 + Y 0.9180961 -0.2584187 0.3005318 + Z 0.3484935 0.8875053 -0.3014741 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.120 -10.770 -1.564 + -7.365 243.910 -1.675 + -1.405 -3.248 252.063 + +Paramagnetic contribution to the shielding tensor (ppm): + -103.429 0.937 1.703 + -15.874 -115.750 23.674 + 5.556 11.748 -120.551 + +Total shielding tensor (ppm): + 158.690 -9.833 0.139 + -23.239 128.160 21.999 + 4.151 8.500 131.512 + + + Diagonalized sT*s matrix: + + sDSO 246.604 245.914 265.575 iso= 252.698 + sPSO -136.173 -104.427 -99.130 iso= -113.243 + --------------- --------------- --------------- + Total 110.431 141.488 166.445 iso= 139.454 + + Orientation: + X 0.2642651 0.3566392 -0.8960873 + Y 0.7840914 0.4615533 0.4149328 + Z -0.5615734 0.8122666 0.1576652 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.439 -2.200 2.480 + -6.847 243.688 2.025 + 1.650 4.967 248.885 + +Paramagnetic contribution to the shielding tensor (ppm): + -101.341 3.700 -1.615 + -7.222 -108.086 -5.774 + 14.350 -5.628 -116.898 + +Total shielding tensor (ppm): + 152.098 1.500 0.865 + -14.068 135.601 -3.750 + 15.999 -0.661 131.988 + + + Diagonalized sT*s matrix: + + sDSO 248.332 242.569 255.111 iso= 248.671 + sPSO -119.385 -109.009 -97.931 iso= -108.775 + --------------- --------------- --------------- + Total 128.947 133.560 157.180 iso= 139.896 + + Orientation: + X -0.3096838 -0.2614944 0.9141754 + Y 0.0241936 -0.9632959 -0.2673492 + Z 0.9505317 -0.0606766 0.3046436 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 252.222 14.463 0.428 + 14.047 259.964 -3.072 + 4.492 0.434 261.605 + +Paramagnetic contribution to the shielding tensor (ppm): + -156.769 -64.537 41.473 + -56.509 -177.394 -41.832 + 23.938 -32.345 -314.877 + +Total shielding tensor (ppm): + 95.453 -50.074 41.901 + -42.462 82.570 -44.904 + 28.430 -31.911 -53.271 + + + Diagonalized sT*s matrix: + + sDSO 270.623 257.292 245.877 iso= 257.931 + sPSO -228.323 -321.194 -99.522 iso= -216.347 + --------------- --------------- --------------- + Total 42.300 -63.902 146.354 iso= 41.584 + + Orientation: + X 0.6781960 -0.2648463 0.6854973 + Y 0.7348367 0.2341557 -0.6365423 + Z 0.0080728 0.9354291 0.3534223 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.210 11.674 -11.052 + 18.024 253.735 3.488 + -0.330 -3.538 267.850 + +Paramagnetic contribution to the shielding tensor (ppm): + -135.924 -67.030 13.830 + -70.826 -190.647 -57.920 + -0.420 -62.708 -297.406 + +Total shielding tensor (ppm): + 112.286 -55.357 2.778 + -52.802 63.087 -54.432 + -0.750 -66.247 -29.556 + + + Diagonalized sT*s matrix: + + sDSO 271.032 263.432 235.331 iso= 256.598 + sPSO -240.044 -302.323 -81.611 iso= -207.993 + --------------- --------------- --------------- + Total 30.988 -38.892 153.721 iso= 48.606 + + Orientation: + X -0.4766699 -0.4273048 0.7682424 + Y -0.3686392 -0.6962002 -0.6159630 + Z 0.7980545 -0.5768153 0.1743364 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 241.497 8.716 -9.491 + 13.020 254.707 7.931 + -10.772 8.106 264.765 + +Paramagnetic contribution to the shielding tensor (ppm): + -140.772 -82.179 66.725 + -83.946 -229.581 21.177 + 71.342 33.681 -246.460 + +Total shielding tensor (ppm): + 100.725 -73.463 57.234 + -70.926 25.126 29.107 + 60.570 41.788 18.305 + + + Diagonalized sT*s matrix: + + sDSO 269.787 260.141 231.041 iso= 253.656 + sPSO -239.240 -299.975 -77.598 iso= -205.604 + --------------- --------------- --------------- + Total 30.547 -39.834 153.442 iso= 48.052 + + Orientation: + X -0.1566331 0.4722821 -0.8674190 + Y 0.3018484 0.8591285 0.4132623 + Z 0.9404008 -0.1970985 -0.2771255 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 240.670 11.166 -8.963 + 11.364 260.416 -0.072 + -13.453 10.153 256.024 + +Paramagnetic contribution to the shielding tensor (ppm): + -140.096 -57.785 97.992 + -59.364 -215.088 9.143 + 70.613 12.055 -262.610 + +Total shielding tensor (ppm): + 100.574 -46.618 89.029 + -48.000 45.328 9.071 + 57.160 22.208 -6.587 + + + Diagonalized sT*s matrix: + + sDSO 264.300 262.716 230.093 iso= 252.370 + sPSO -218.241 -314.761 -84.793 iso= -205.932 + --------------- --------------- --------------- + Total 46.060 -52.046 145.301 iso= 46.438 + + Orientation: + X 0.0921452 -0.6059262 0.7901662 + Y 0.8855836 -0.3129337 -0.3432406 + Z 0.4552481 0.7313863 0.5077630 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 243.044 1.427 -7.513 + -8.356 247.814 -0.141 + -6.317 0.211 241.226 + +Paramagnetic contribution to the shielding tensor (ppm): + -90.804 -14.966 0.203 + 14.905 -106.383 -1.096 + 2.750 -9.963 -103.428 + +Total shielding tensor (ppm): + 152.240 -13.539 -7.310 + 6.548 141.431 -1.236 + -3.566 -9.752 137.798 + + + Diagonalized sT*s matrix: + + sDSO 238.577 245.782 247.725 iso= 244.028 + sPSO -106.764 -100.394 -93.456 iso= -100.205 + --------------- --------------- --------------- + Total 131.813 145.387 154.269 iso= 143.823 + + Orientation: + X 0.3200195 0.0113648 -0.9473428 + Y 0.5217161 0.8325453 0.1862273 + Z 0.7908223 -0.5538403 0.2605015 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.590 -11.198 5.618 + -14.019 260.808 13.100 + 7.276 8.778 241.120 + +Paramagnetic contribution to the shielding tensor (ppm): + -229.999 -1.869 -87.474 + 0.818 -178.337 -55.544 + -90.884 -48.875 -166.238 + +Total shielding tensor (ppm): + 26.591 -13.068 -81.855 + -13.201 82.471 -42.444 + -83.608 -40.097 74.882 + + + Diagonalized sT*s matrix: + + sDSO 255.443 271.633 231.443 iso= 252.839 + sPSO -300.792 -190.066 -83.717 iso= -191.525 + --------------- --------------- --------------- + Total -45.349 81.567 147.726 iso= 61.315 + + Orientation: + X 0.7332877 0.4685804 -0.4926677 + Y 0.2950558 -0.8721200 -0.3903189 + Z 0.6125611 -0.1408516 0.7777722 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.497 3.624 5.030 + 4.027 35.460 2.985 + 7.500 7.301 25.307 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.830 -5.630 -5.407 + -5.374 -10.389 -3.451 + -7.750 -7.918 -2.287 + +Total shielding tensor (ppm): + 27.667 -2.006 -0.377 + -1.347 25.071 -0.466 + -0.250 -0.617 23.019 + + + Diagonalized sT*s matrix: + + sDSO 32.490 30.804 29.969 iso= 31.088 + sPSO -9.732 -6.294 -1.480 iso= -5.835 + --------------- --------------- --------------- + Total 22.758 24.510 28.489 iso= 25.252 + + Orientation: + X 0.1793445 0.4073383 -0.8954949 + Y 0.3405727 0.8282618 0.4449635 + Z 0.9229549 -0.3847829 0.0098159 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.368 1.080 -0.746 + 3.743 34.774 -11.434 + -7.308 -8.353 34.921 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.167 -0.616 -1.143 + -3.614 -5.429 8.540 + 6.444 4.166 -6.395 + +Total shielding tensor (ppm): + 29.536 0.464 -1.889 + 0.129 29.345 -2.894 + -0.864 -4.187 28.527 + + + Diagonalized sT*s matrix: + + sDSO 24.663 27.615 45.786 iso= 32.688 + sPSO 0.544 1.691 -12.891 iso= -3.552 + --------------- --------------- --------------- + Total 25.206 29.306 32.895 iso= 29.136 + + Orientation: + X 0.2023556 -0.9254626 -0.3202674 + Y 0.6212899 0.3741125 -0.6885047 + Z 0.7570014 -0.0596561 0.6506843 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.382 0.284 0.989 + 2.371 34.047 1.910 + -3.817 2.631 39.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.834 -0.673 -1.057 + -4.487 -6.855 0.990 + 3.871 1.071 -10.503 + +Total shielding tensor (ppm): + 30.548 -0.390 -0.067 + -2.116 27.192 2.900 + 0.054 3.702 28.985 + + + Diagonalized sT*s matrix: + + sDSO 34.379 34.690 37.848 iso= 35.639 + sPSO -9.875 -4.436 -5.881 iso= -6.731 + --------------- --------------- --------------- + Total 24.504 30.255 31.966 iso= 28.908 + + Orientation: + X -0.1512731 0.8411560 -0.5192043 + Y -0.7919637 0.2111857 0.5728822 + Z 0.5915318 0.4978526 0.6342183 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.125 -2.569 -0.645 + -1.204 40.927 -9.972 + -0.018 -12.142 35.680 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.814 2.645 -0.373 + 0.675 -12.596 6.646 + -1.808 9.263 -7.667 + +Total shielding tensor (ppm): + 31.311 0.076 -1.018 + -0.529 28.331 -3.327 + -1.826 -2.879 28.012 + + + Diagonalized sT*s matrix: + + sDSO 26.688 43.842 38.202 iso= 36.244 + sPSO -1.843 -13.248 -5.985 iso= -7.026 + --------------- --------------- --------------- + Total 24.844 30.594 32.216 iso= 29.218 + + Orientation: + X 0.1744879 -0.6362497 -0.7514920 + Y 0.6640729 0.6395470 -0.3872814 + Z 0.7270221 -0.4314695 0.5341094 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.766 1.560 3.625 + 1.393 36.847 1.240 + 4.352 1.617 39.418 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.905 -0.844 -1.817 + -0.594 -8.593 2.024 + -3.330 2.331 -8.884 + +Total shielding tensor (ppm): + 31.671 0.716 1.808 + 0.799 28.254 3.264 + 1.022 3.947 30.534 + + + Diagonalized sT*s matrix: + + sDSO 36.286 29.725 41.020 iso= 35.677 + sPSO -10.682 0.947 -6.837 iso= -5.524 + --------------- --------------- --------------- + Total 25.604 30.672 34.183 iso= 30.153 + + Orientation: + X 0.0443575 0.8459646 0.5313909 + Y 0.7976126 -0.3502707 0.4910444 + Z -0.6015369 -0.4020626 0.6902892 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.782 2.497 1.473 + -1.339 42.055 -7.258 + -0.659 -5.970 31.911 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.267 -2.194 -2.906 + 1.476 -10.782 3.922 + 0.129 3.709 -4.163 + +Total shielding tensor (ppm): + 28.515 0.303 -1.433 + 0.138 31.273 -3.336 + -0.531 -2.261 27.747 + + + Diagonalized sT*s matrix: + + sDSO 29.028 28.768 44.952 iso= 34.249 + sPSO -3.053 -0.127 -12.032 iso= -5.071 + --------------- --------------- --------------- + Total 25.975 28.641 32.920 iso= 29.179 + + Orientation: + X 0.2966240 0.9434102 0.1482953 + Y 0.4455164 -0.2740511 0.8522976 + Z 0.8447067 -0.1867439 -0.5015948 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.873 3.327 -2.509 + 2.743 26.967 -3.378 + -0.858 -5.368 46.086 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.781 -2.195 4.101 + -1.411 -2.195 3.498 + 2.688 5.966 -21.711 + +Total shielding tensor (ppm): + 26.092 1.132 1.591 + 1.332 24.771 0.120 + 1.830 0.598 24.375 + + + Diagonalized sT*s matrix: + + sDSO 37.076 33.255 30.594 iso= 33.642 + sPSO -13.857 -8.915 -2.916 iso= -8.563 + --------------- --------------- --------------- + Total 23.220 24.341 27.678 iso= 25.080 + + Orientation: + X 0.5749275 0.1736859 0.7995571 + Y -0.2857375 -0.8730626 0.3951150 + Z -0.7666893 0.4556259 0.4523191 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.772 6.940 1.227 + 11.643 29.354 9.340 + 8.325 3.861 37.042 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.118 -4.533 -1.288 + -10.002 -3.858 -9.509 + -8.925 -4.779 -13.102 + +Total shielding tensor (ppm): + 25.890 2.407 -0.061 + 1.640 25.496 -0.169 + -0.600 -0.918 23.940 + + + Diagonalized sT*s matrix: + + sDSO 25.714 32.058 34.396 iso= 30.723 + sPSO -2.162 -8.106 -6.574 iso= -5.614 + --------------- --------------- --------------- + Total 23.551 23.952 27.822 iso= 25.108 + + Orientation: + X -0.5285113 0.4453758 -0.7227145 + Y 0.6769669 -0.2925808 -0.6753609 + Z 0.5122418 0.8461896 0.1468723 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.457 9.502 -5.630 + 17.176 32.910 -1.019 + -9.255 -1.157 27.774 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.910 -8.993 5.674 + -16.138 -7.047 2.406 + 9.812 3.193 -2.644 + +Total shielding tensor (ppm): + 24.547 0.509 0.044 + 1.039 25.863 1.387 + 0.556 2.036 25.130 + + + Diagonalized sT*s matrix: + + sDSO 21.450 31.920 32.771 iso= 28.714 + sPSO 2.207 -7.499 -5.308 iso= -3.533 + --------------- --------------- --------------- + Total 23.657 24.421 27.462 iso= 25.180 + + Orientation: + X -0.3341142 0.9030870 0.2698179 + Y 0.6453413 0.0105471 0.7638216 + Z -0.6869515 -0.4293282 0.5863232 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.153 1.224 -8.720 + 4.744 24.080 -1.622 + -13.780 4.358 39.388 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.768 0.533 8.729 + -3.570 2.010 2.121 + 13.203 -3.634 -14.220 + +Total shielding tensor (ppm): + 24.921 1.756 0.009 + 1.175 26.090 0.499 + -0.578 0.725 25.168 + + + Diagonalized sT*s matrix: + + sDSO 16.950 45.194 25.477 iso= 29.207 + sPSO 6.746 -19.858 1.670 iso= -3.814 + --------------- --------------- --------------- + Total 23.695 25.336 27.147 iso= 25.393 + + Orientation: + X -0.7463480 -0.4173027 -0.5184816 + Y 0.5468012 0.0596632 -0.8351340 + Z -0.3794379 0.9068069 -0.1836521 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.139 -7.493 0.721 + -15.561 32.655 -4.137 + 2.600 -1.655 19.678 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.737 2.431 -2.012 + 12.391 -2.639 3.555 + -3.235 0.509 4.991 + +Total shielding tensor (ppm): + 30.402 -5.062 -1.292 + -3.170 30.016 -0.581 + -0.635 -1.147 24.668 + + + Diagonalized sT*s matrix: + + sDSO 19.282 21.398 43.791 iso= 28.157 + sPSO 4.625 5.453 -9.464 iso= 0.205 + --------------- --------------- --------------- + Total 23.907 26.851 34.327 iso= 28.362 + + Orientation: + X 0.3661397 0.5973417 -0.7135297 + Y 0.3504722 0.6217951 0.7003857 + Z 0.8620388 -0.5065114 0.0183122 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.761 0.690 2.596 + -1.941 32.714 4.753 + 1.907 4.604 34.514 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.928 -0.219 -3.396 + 2.874 -3.508 -0.514 + -2.335 -1.789 -4.295 + +Total shielding tensor (ppm): + 27.689 0.471 -0.800 + 0.933 29.207 4.239 + -0.429 2.815 30.219 + + + Diagonalized sT*s matrix: + + sDSO 29.958 25.643 38.388 iso= 31.330 + sPSO -4.247 2.485 -5.113 iso= -2.292 + --------------- --------------- --------------- + Total 25.711 28.128 33.274 iso= 29.038 + + Orientation: + X -0.4256724 0.9048674 0.0042321 + Y 0.6920747 0.3225492 0.6457512 + Z -0.5829542 -0.2778074 0.7635362 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.376 0.171 3.500 + -1.365 33.938 11.557 + 2.004 5.926 31.082 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.453 -3.674 -5.623 + -0.322 -6.084 -10.594 + -2.956 -6.424 -6.513 + +Total shielding tensor (ppm): + 25.924 -3.503 -2.124 + -1.687 27.854 0.963 + -0.951 -0.498 24.568 + + + Diagonalized sT*s matrix: + + sDSO 35.933 22.612 34.852 iso= 31.132 + sPSO -12.810 2.734 -4.974 iso= -5.017 + --------------- --------------- --------------- + Total 23.123 25.345 29.878 iso= 26.115 + + Orientation: + X 0.6856382 -0.4464953 0.5749281 + Y 0.3158505 -0.5291065 -0.7875816 + Z 0.6558496 0.7215873 -0.2217499 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.871 -5.890 6.716 + -9.036 24.834 5.226 + 12.481 4.284 15.869 + +Paramagnetic contribution to the shielding tensor (ppm): + -11.069 3.862 -7.061 + 5.551 2.577 -5.802 + -13.620 -3.986 8.473 + +Total shielding tensor (ppm): + 26.802 -2.027 -0.345 + -3.485 27.410 -0.576 + -1.140 0.298 24.342 + + + Diagonalized sT*s matrix: + + sDSO 30.914 9.745 37.914 iso= 26.191 + sPSO -7.233 15.222 -8.009 iso= -0.007 + --------------- --------------- --------------- + Total 23.681 24.968 29.905 iso= 26.185 + + Orientation: + X 0.5408828 0.4923451 -0.6819399 + Y 0.4473732 0.5181700 0.7289424 + Z 0.7122520 -0.6993541 0.0600073 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 31.494 169.010 + 1 C 140.151 26.735 + 2 C 139.454 40.485 + 3 C 139.896 25.927 + 4 C 41.584 157.155 + 5 C 48.606 157.672 + 6 C 48.052 158.086 + 7 C 46.438 148.294 + 8 C 143.823 15.669 + 9 C 61.315 129.617 + 10 H 25.252 4.856 + 11 H 29.136 5.639 + 12 H 28.908 4.587 + 13 H 29.218 4.497 + 14 H 30.153 6.045 + 15 H 29.179 5.612 + 16 H 25.080 3.898 + 17 H 25.108 4.070 + 18 H 25.180 3.423 + 19 H 25.393 2.632 + 20 H 28.362 8.948 + 21 H 29.038 6.355 + 22 H 26.115 5.644 + 23 H 26.185 5.580 + + +NMR shielding tensor and spin rotation calculation done in 2.2 sec + +Maximum memory used throughout the entire PROP-calculation: 141.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 153.407 sec (= 2.557 min) +Startup calculation ... 4.306 sec (= 0.072 min) 2.8 % +SCF iterations ... 82.074 sec (= 1.368 min) 53.5 % +Property integrals ... 57.523 sec (= 0.959 min) 37.5 % +SCF Response ... 6.288 sec (= 0.105 min) 4.1 % +Property calculations ... 3.216 sec (= 0.054 min) 2.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 34 seconds 155 msec diff --git a/Butadien/p_{0,12}/orca_opt.out b/Butadien/p_{0,12}/orca_opt.out new file mode 100644 index 0000000..2250fdb --- /dev/null +++ b/Butadien/p_{0,12}/orca_opt.out @@ -0,0 +1,12492 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + 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 : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + 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) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + 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: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:46:35 2026 + * Host name: algochem-pc1 + * Process ID: 55368 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 72 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 115 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.5174 0.391338 + 2. B(C 2,C 1) 1.4794 0.449950 + 3. B(C 3,C 2) 1.5362 0.365108 + 4. B(C 4,C 3) 1.4593 0.484436 + 5. B(C 5,C 4) 1.3152 0.822412 + 6. B(C 6,C 5) 1.4520 0.497492 + 7. B(C 7,C 6) 1.2997 0.870705 + 8. B(C 8,C 7) 1.4628 0.478167 + 9. B(C 8,C 3) 1.4820 0.445615 + 10. B(C 9,C 0) 1.3267 0.788504 + 11. B(H 10,C 0) 1.0806 0.372726 + 12. B(H 11,C 1) 1.1074 0.337803 + 13. B(H 12,C 1) 1.1010 0.345795 + 14. B(H 13,C 2) 1.1236 0.318339 + 15. B(H 14,C 2) 1.0920 0.357519 + 16. B(H 15,C 3) 1.1284 0.312775 + 17. B(H 16,C 4) 1.1074 0.337823 + 18. B(H 17,C 5) 1.0865 0.364709 + 19. B(H 18,C 6) 1.0824 0.370311 + 20. B(H 19,C 7) 1.1084 0.336579 + 21. B(H 20,C 8) 1.1416 0.297952 + 22. B(H 21,C 8) 1.1293 0.311712 + 23. B(H 22,C 9) 1.0833 0.369026 + 24. B(H 23,C 9) 1.0847 0.367239 + 25. A(C 9,C 0,H 10) 122.9204 0.369850 + 26. A(C 1,C 0,C 9) 119.0956 0.417325 + 27. A(C 1,C 0,H 10) 117.9840 0.328668 + 28. A(C 2,C 1,H 12) 113.9542 0.332196 + 29. A(C 2,C 1,H 11) 114.2329 0.330913 + 30. A(C 0,C 1,H 11) 103.5638 0.323390 + 31. A(H 11,C 1,H 12) 105.8206 0.286123 + 32. A(C 0,C 1,H 12) 109.0142 0.324634 + 33. A(C 0,C 1,C 2) 109.6408 0.378174 + 34. A(H 13,C 2,H 14) 105.4121 0.284967 + 35. A(C 3,C 2,H 14) 109.0137 0.322720 + 36. A(C 1,C 2,C 3) 109.4321 0.373668 + 37. A(C 1,C 2,H 14) 115.0033 0.334039 + 38. A(C 3,C 2,H 13) 108.9913 0.316660 + 39. A(C 1,C 2,H 13) 108.7986 0.327685 + 40. A(C 2,C 3,C 4) 108.6523 0.378466 + 41. A(C 2,C 3,H 15) 102.9386 0.315753 + 42. A(C 8,C 3,H 15) 108.5131 0.326214 + 43. A(C 4,C 3,C 8) 114.2163 0.391820 + 44. A(C 2,C 3,C 8) 110.4652 0.373045 + 45. A(C 4,C 3,H 15) 111.4729 0.330741 + 46. A(C 5,C 4,H 16) 113.7771 0.366299 + 47. A(C 3,C 4,H 16) 118.2049 0.334993 + 48. A(C 3,C 4,C 5) 128.0115 0.436872 + 49. A(C 6,C 5,H 17) 118.9799 0.340805 + 50. A(C 4,C 5,H 17) 123.4910 0.371147 + 51. A(C 4,C 5,C 6) 117.5291 0.438973 + 52. A(C 5,C 6,H 18) 119.2780 0.341676 + 53. A(C 5,C 6,C 7) 118.0165 0.443522 + 54. A(C 7,C 6,H 18) 122.7055 0.375802 + 55. A(C 6,C 7,C 8) 128.4411 0.440357 + 56. A(C 8,C 7,H 19) 115.9038 0.334065 + 57. A(C 6,C 7,H 19) 115.6551 0.369669 + 58. A(C 3,C 8,C 7) 113.7775 0.390929 + 59. A(H 20,C 8,H 21) 105.5695 0.276154 + 60. A(C 7,C 8,H 21) 109.8913 0.329844 + 61. A(C 3,C 8,H 21) 111.0881 0.326031 + 62. A(C 7,C 8,H 20) 108.5191 0.327396 + 63. A(C 3,C 8,H 20) 107.6074 0.323621 + 64. A(H 22,C 9,H 23) 124.4098 0.292865 + 65. A(C 0,C 9,H 23) 117.3678 0.368909 + 66. A(C 0,C 9,H 22) 118.2224 0.369216 + 67. D(C 2,C 1,C 0,C 9) 120.0013 0.011390 + 68. D(H 11,C 1,C 0,H 10) 62.3055 0.011390 + 69. D(C 2,C 1,C 0,H 10) -59.9983 0.011390 + 70. D(H 11,C 1,C 0,C 9) -117.6949 0.011390 + 71. D(H 12,C 1,C 0,C 9) -5.3754 0.011390 + 72. D(C 3,C 2,C 1,H 11) 63.1581 0.015992 + 73. D(H 13,C 2,C 1,H 12) 60.3344 0.015992 + 74. D(C 3,C 2,C 1,C 0) 178.8617 0.015992 + 75. D(H 13,C 2,C 1,C 0) -62.1511 0.015992 + 76. D(H 13,C 2,C 1,H 11) -177.8547 0.015992 + 77. D(C 3,C 2,C 1,H 12) -58.6528 0.015992 + 78. D(C 4,C 3,C 2,H 14) -172.7188 0.010674 + 79. D(C 8,C 3,C 2,C 1) -173.2573 0.010674 + 80. D(C 4,C 3,C 2,C 1) 60.7233 0.010674 + 81. D(C 4,C 3,C 2,H 13) -58.1445 0.010674 + 82. D(C 8,C 3,C 2,H 14) -46.6994 0.010674 + 83. D(C 8,C 3,C 2,H 13) 67.8748 0.010674 + 84. D(C 5,C 4,C 3,H 15) -124.2799 0.017308 + 85. D(C 5,C 4,C 3,C 8) -0.8412 0.017308 + 86. D(C 5,C 4,C 3,C 2) 122.9691 0.017308 + 87. D(H 16,C 4,C 3,C 8) 178.1685 0.017308 + 88. D(H 16,C 4,C 3,C 2) -58.0212 0.017308 + 89. D(H 17,C 5,C 4,H 16) 1.1529 0.049172 + 90. D(H 17,C 5,C 4,C 3) -179.8007 0.049172 + 91. D(C 6,C 5,C 4,H 16) -178.8467 0.049172 + 92. D(C 6,C 5,C 4,C 3) 0.1997 0.049172 + 93. D(H 18,C 6,C 5,H 17) 0.2136 0.016856 + 94. D(H 18,C 6,C 5,C 4) -179.7868 0.016856 + 95. D(C 7,C 6,C 5,H 17) -179.7872 0.016856 + 96. D(C 7,C 6,C 5,C 4) 0.2124 0.016856 + 97. D(C 8,C 7,C 6,C 5) 0.1021 0.055854 + 98. D(H 19,C 7,C 6,H 18) 0.1021 0.055854 + 99. D(H 19,C 7,C 6,C 5) -179.8971 0.055854 + 100. D(C 8,C 7,C 6,H 18) -179.8987 0.055854 + 101. D(H 21,C 8,C 7,C 6) -126.0224 0.016859 + 102. D(H 20,C 8,C 7,H 19) -60.9981 0.016859 + 103. D(C 3,C 8,C 7,H 19) 179.2542 0.016859 + 104. D(C 3,C 8,C 7,C 6) -0.7450 0.016859 + 105. D(H 20,C 8,C 3,H 15) 5.7577 0.015687 + 106. D(H 20,C 8,C 3,C 4) -119.2641 0.015687 + 107. D(H 20,C 8,C 3,C 2) 117.9054 0.015687 + 108. D(H 20,C 8,C 7,C 6) 119.0027 0.016859 + 109. D(C 7,C 8,C 3,H 15) 126.0202 0.015687 + 110. D(C 7,C 8,C 3,C 4) 0.9985 0.015687 + 111. D(C 7,C 8,C 3,C 2) -121.8320 0.015687 + 112. D(H 23,C 9,C 0,H 10) -0.0003 0.044790 + 113. D(H 23,C 9,C 0,C 1) -179.9999 0.044790 + 114. D(H 22,C 9,C 0,H 10) 179.9994 0.044790 + 115. D(H 22,C 9,C 0,C 1) -0.0002 0.044790 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 115 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.059131 0.011214 -0.212157 + C 1.653787 0.294790 -0.709107 + C 0.740198 0.448986 0.444191 + C -0.675094 0.764043 -0.063472 + C -1.130550 -0.345536 -0.894639 + C -2.209962 -1.081420 -0.742733 + C -3.078996 -0.774534 0.379305 + C -2.742583 0.207531 1.161283 + C -1.573685 1.082385 1.071215 + C 3.653407 -1.120081 -0.568551 + H 3.531395 0.748469 0.421215 + H 1.774048 1.211002 -1.319375 + H 1.355448 -0.497639 -1.412901 + H 0.716143 -0.516327 1.018617 + H 1.035994 1.210525 1.168715 + H -0.522053 1.701112 -0.673113 + H -0.524222 -0.619680 -1.779800 + H -2.478091 -1.897112 -1.408555 + H -3.973276 -1.364604 0.533076 + H -3.432393 0.406498 2.005734 + H -1.934572 2.156809 0.934996 + H -1.010787 1.073522 2.050164 + H 3.109088 -1.805766 -1.206647 + H 4.657627 -1.294185 -0.197460 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.780920 0.021191 -0.400919 + 1 C 6.0000 0 12.011 3.125205 0.557072 -1.340018 + 2 C 6.0000 0 12.011 1.398772 0.848461 0.839399 + 3 C 6.0000 0 12.011 -1.275743 1.443832 -0.119945 + 4 C 6.0000 0 12.011 -2.136430 -0.652968 -1.690623 + 5 C 6.0000 0 12.011 -4.176223 -2.043588 -1.403562 + 6 C 6.0000 0 12.011 -5.818459 -1.463657 0.716783 + 7 C 6.0000 0 12.011 -5.182731 0.392177 2.194507 + 8 C 6.0000 0 12.011 -2.973834 2.045411 2.024303 + 9 C 6.0000 0 12.011 6.903939 -2.116646 -1.074406 + 10 H 1.0000 0 1.008 6.673369 1.414401 0.795981 + 11 H 1.0000 0 1.008 3.352465 2.288462 -2.493257 + 12 H 1.0000 0 1.008 2.561426 -0.940401 -2.669996 + 13 H 1.0000 0 1.008 1.353314 -0.975717 1.924907 + 14 H 1.0000 0 1.008 1.957745 2.287561 2.208551 + 15 H 1.0000 0 1.008 -0.986537 3.214636 -1.271999 + 16 H 1.0000 0 1.008 -0.990636 -1.171025 -3.363335 + 17 H 1.0000 0 1.008 -4.682913 -3.585022 -2.661783 + 18 H 1.0000 0 1.008 -7.508403 -2.578728 1.007368 + 19 H 1.0000 0 1.008 -6.486283 0.768170 3.790288 + 20 H 1.0000 0 1.008 -3.655811 4.075778 1.766886 + 21 H 1.0000 0 1.008 -1.910111 2.028663 3.874248 + 22 H 1.0000 0 1.008 5.875325 -3.412403 -2.280232 + 23 H 1.0000 0 1.008 8.801639 -2.445655 -0.373145 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.517355070052 0.00000000 0.00000000 + C 2 1 0 1.479363898485 109.64082894 0.00000000 + C 3 2 1 1.536240241656 109.43208372 178.86166174 + C 4 3 2 1.459261562252 108.65232088 60.72332616 + C 5 4 3 1.315192366172 128.01149506 122.96910371 + C 6 5 4 1.452022170491 117.52914469 0.19967927 + C 7 6 5 1.299659556683 118.01653134 0.21241536 + C 8 7 6 1.462806993538 128.44112087 0.10210758 + C 1 2 3 1.326653317350 119.09560873 120.00134702 + H 1 2 3 1.080619410850 117.98397581 300.00172239 + H 2 1 3 1.107399733109 103.56375187 122.30373602 + H 2 1 3 1.101034001926 109.01421783 234.62321196 + H 3 2 1 1.123553763943 108.79858216 297.84888596 + H 3 2 1 1.091957851161 115.00327009 55.78713667 + H 4 3 2 1.128353671206 102.93858816 302.43117840 + H 5 4 3 1.107383660815 118.20486971 301.97884757 + H 6 5 4 1.086538326608 123.49097202 180.19931015 + H 7 6 5 1.082388490211 119.27799095 180.21323496 + H 8 7 6 1.108387655376 115.65507890 180.10290136 + H 9 8 7 1.141569960408 108.51907089 119.00268769 + H 9 8 7 1.129280237928 109.89133477 233.97761435 + H 10 1 2 1.083334481221 118.22241795 0.00000000 + H 10 1 2 1.084655955360 117.36780448 180.00009092 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867385530315 0.00000000 0.00000000 + C 2 1 0 2.795592620547 109.64082894 0.00000000 + C 3 2 1 2.903073332638 109.43208372 178.86166174 + C 4 3 2 2.757604710414 108.65232088 60.72332616 + C 5 4 3 2.485353385488 128.01149506 122.96910371 + C 6 5 4 2.743924242609 117.52914469 0.19967927 + C 7 6 5 2.456000629465 118.01653134 0.21241536 + C 8 7 6 2.764304604572 128.44112087 0.10210758 + C 1 2 3 2.507011444451 119.09560873 120.00134702 + H 1 2 3 2.042074741505 117.98397581 300.00172239 + H 2 1 3 2.092682216353 103.56375187 122.30373602 + H 2 1 3 2.080652727776 109.01421783 234.62321196 + H 3 2 1 2.123208910588 108.79858216 297.84888596 + H 3 2 1 2.063501288480 115.00327009 55.78713667 + H 4 3 2 2.132279420783 102.93858816 302.43117840 + H 5 4 3 2.092651844120 118.20486971 301.97884757 + H 6 5 4 2.053259871299 123.49097202 180.19931015 + H 7 6 5 2.045417817007 119.27799095 180.21323496 + H 8 7 6 2.094549118880 115.65507890 180.10290136 + H 9 8 7 2.157254587883 108.51907089 119.00268769 + H 9 8 7 2.134030378133 109.89133477 233.97761435 + H 10 1 2 2.047205480941 118.22241795 0.00000000 + H 10 1 2 2.049702705156 117.36780448 180.00009092 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4708 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11864 + la=0 lb=0: 1567 shell pairs + la=1 lb=0: 1768 shell pairs + la=1 lb=1: 529 shell pairs + la=2 lb=0: 507 shell pairs + la=2 lb=1: 292 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.30 + MB left = 4086.70 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.215687673948 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.890e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104643 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 500.2156876739 Eh + +Convergence Acceleration: + AO-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 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +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 .... 0 + 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 + +------------------------------ +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 ( 0.0 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 73.998721009 + EX = -55.305549387 + EC = -2.432694016 + EX+EC = -57.738243402 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 12.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.3356546842676948 0.00e+00 9.58e-03 6.46e-02 1.35e-01 0.700 0.2 + 2 -388.4587574619430939 -1.23e-01 7.11e-03 3.97e-02 6.91e-02 0.700 0.5 + ***Turning on AO-DIIS*** + 3 -388.5036256691429912 -4.49e-02 2.97e-03 1.65e-02 2.35e-02 0.700 0.2 + 4 -388.5295960669586179 -2.60e-02 4.91e-03 3.28e-02 8.53e-03 0.000 0.3 + 5 -388.5875973559755607 -5.80e-02 1.21e-03 9.91e-03 6.09e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5880985081814174 -5.01e-04 4.68e-04 4.30e-03 1.17e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -388.5881320667174919 -3.36e-05 3.15e-04 2.47e-03 1.77e-04 0.2 + 8 -388.5881302794919634 1.79e-06 1.07e-04 6.60e-04 4.02e-04 0.2 + 9 -388.5881353357157764 -5.06e-06 1.35e-04 1.25e-03 1.41e-04 0.2 + 10 -388.5881352633369374 7.24e-08 4.87e-05 3.45e-04 1.13e-04 0.2 + 11 -388.5881361477025280 -8.84e-07 2.66e-05 2.89e-04 2.51e-05 0.5 + 12 -388.5881361218952748 2.58e-08 1.09e-05 7.27e-05 5.72e-05 0.2 + 13 -388.5881361636704128 -4.18e-08 1.45e-05 1.59e-04 1.90e-05 0.6 + 14 -388.5881361671658283 -3.50e-09 8.01e-06 8.90e-05 6.77e-06 0.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.58813617573441 Eh -10574.02076 eV + +Components: +Nuclear Repulsion : 500.21568767394825 Eh 13611.56086 eV +Electronic Energy : -888.80382384968266 Eh -24185.58162 eV +One Electron Energy: -1514.43308534545713 Eh -41209.81932 eV +Two Electron Energy: 625.62926149577447 Eh 17024.23770 eV + +Virial components: +Potential Energy : -773.37944039094350 Eh -21044.72447 eV +Kinetic Energy : 384.79130421520915 Eh 10470.70371 eV +Virial Ratio : 2.00986724990646 + +DFT components: +N(Alpha) : 36.999966703188 electrons +N(Beta) : 36.999966703188 electrons +N(Total) : 73.999933406376 electrons +E(X) : -56.514527691623 Eh +E(C) : -2.443487015132 Eh +E(XC) : -58.958014706755 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.4954e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8963e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.0098e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1697e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.7701e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1067e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899343 -269.3748 + 1 2.0000 -9.898988 -269.3652 + 2 2.0000 -9.894021 -269.2300 + 3 2.0000 -9.891539 -269.1625 + 4 2.0000 -9.891466 -269.1605 + 5 2.0000 -9.884008 -268.9575 + 6 2.0000 -9.883894 -268.9544 + 7 2.0000 -9.883137 -268.9338 + 8 2.0000 -9.881186 -268.8807 + 9 2.0000 -9.879383 -268.8317 + 10 2.0000 -0.777851 -21.1664 + 11 2.0000 -0.729876 -19.8609 + 12 2.0000 -0.689151 -18.7528 + 13 2.0000 -0.669182 -18.2094 + 14 2.0000 -0.633893 -17.2491 + 15 2.0000 -0.564645 -15.3648 + 16 2.0000 -0.541169 -14.7260 + 17 2.0000 -0.514121 -13.9899 + 18 2.0000 -0.491520 -13.3750 + 19 2.0000 -0.459284 -12.4978 + 20 2.0000 -0.430278 -11.7084 + 21 2.0000 -0.413507 -11.2521 + 22 2.0000 -0.403966 -10.9925 + 23 2.0000 -0.398701 -10.8492 + 24 2.0000 -0.377112 -10.2617 + 25 2.0000 -0.363132 -9.8813 + 26 2.0000 -0.353154 -9.6098 + 27 2.0000 -0.344806 -9.3827 + 28 2.0000 -0.329485 -8.9657 + 29 2.0000 -0.319112 -8.6835 + 30 2.0000 -0.307437 -8.3658 + 31 2.0000 -0.284391 -7.7387 + 32 2.0000 -0.283172 -7.7055 + 33 2.0000 -0.276270 -7.5177 + 34 2.0000 -0.259756 -7.0683 + 35 2.0000 -0.225380 -6.1329 + 36 2.0000 -0.180976 -4.9246 + 37 0.0000 -0.053015 -1.4426 + 38 0.0000 -0.013512 -0.3677 + 39 0.0000 0.030921 0.8414 + 40 0.0000 0.044653 1.2151 + 41 0.0000 0.053666 1.4603 + 42 0.0000 0.057536 1.5656 + 43 0.0000 0.069270 1.8849 + 44 0.0000 0.072879 1.9831 + 45 0.0000 0.088646 2.4122 + 46 0.0000 0.097287 2.6473 + 47 0.0000 0.103124 2.8062 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.091021 + 1 C : 0.044144 + 2 C : -0.025688 + 3 C : -0.043435 + 4 C : -0.032716 + 5 C : -0.016293 + 6 C : 0.006126 + 7 C : -0.111563 + 8 C : 0.184482 + 9 C : -0.018784 + 10 H : 0.001242 + 11 H : 0.017346 + 12 H : 0.014640 + 13 H : 0.024938 + 14 H : 0.010308 + 15 H : 0.013253 + 16 H : -0.003772 + 17 H : -0.023960 + 18 H : -0.026489 + 19 H : -0.007974 + 20 H : 0.026383 + 21 H : 0.019930 + 22 H : 0.018983 + 23 H : 0.019922 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.176178 s : 3.176178 + pz : 0.949367 p : 2.881110 + px : 0.966740 + py : 0.965002 + dz2 : 0.002789 d : 0.033733 + dxz : 0.005819 + dyz : 0.006695 + dx2y2 : 0.009249 + dxy : 0.009182 + + 1 C s : 2.965473 s : 2.965473 + pz : 0.997507 p : 2.955482 + px : 0.951814 + py : 1.006161 + dz2 : 0.004578 d : 0.034901 + dxz : 0.008107 + dyz : 0.009789 + dx2y2 : 0.007812 + dxy : 0.004615 + + 2 C s : 3.034499 s : 3.034499 + pz : 1.006074 p : 2.955783 + px : 0.947728 + py : 1.001981 + dz2 : 0.004714 d : 0.035406 + dxz : 0.008352 + dyz : 0.009865 + dx2y2 : 0.007515 + dxy : 0.004960 + + 3 C s : 2.989221 s : 2.989221 + pz : 1.013933 p : 3.010345 + px : 1.000284 + py : 0.996129 + dz2 : 0.006978 d : 0.043869 + dxz : 0.009692 + dyz : 0.010461 + dx2y2 : 0.009473 + dxy : 0.007264 + + 4 C s : 3.153056 s : 3.153056 + pz : 0.893261 p : 2.844533 + px : 0.974098 + py : 0.977175 + dz2 : 0.005190 d : 0.035127 + dxz : 0.008369 + dyz : 0.005561 + dx2y2 : 0.009002 + dxy : 0.007004 + + 5 C s : 3.170552 s : 3.170552 + pz : 0.923729 p : 2.810777 + px : 0.990650 + py : 0.896399 + dz2 : 0.005927 d : 0.034964 + dxz : 0.008247 + dyz : 0.006522 + dx2y2 : 0.007785 + dxy : 0.006484 + + 6 C s : 3.155415 s : 3.155415 + pz : 0.991237 p : 2.802931 + px : 0.860441 + py : 0.951252 + dz2 : 0.009037 d : 0.035528 + dxz : 0.006797 + dyz : 0.006688 + dx2y2 : 0.005659 + dxy : 0.007348 + + 7 C s : 3.189488 s : 3.189488 + pz : 0.940126 p : 2.885723 + px : 0.957321 + py : 0.988276 + dz2 : 0.006528 d : 0.036351 + dxz : 0.008393 + dyz : 0.005430 + dx2y2 : 0.008600 + dxy : 0.007400 + + 8 C s : 2.796496 s : 2.796496 + pz : 1.003625 p : 2.984357 + px : 0.961767 + py : 1.018965 + dz2 : 0.007898 d : 0.034665 + dxz : 0.008831 + dyz : 0.003685 + dx2y2 : 0.007256 + dxy : 0.006996 + + 9 C s : 3.100817 s : 3.100817 + pz : 0.982593 p : 2.893575 + px : 0.925238 + py : 0.985745 + dz2 : 0.001997 d : 0.024392 + dxz : 0.003255 + dyz : 0.005049 + dx2y2 : 0.007508 + dxy : 0.006582 + + 10 H s : 0.975625 s : 0.975625 + pz : 0.008155 p : 0.023133 + px : 0.006036 + py : 0.008942 + + 11 H s : 0.959565 s : 0.959565 + pz : 0.007223 p : 0.023089 + px : 0.005221 + py : 0.010645 + + 12 H s : 0.961940 s : 0.961940 + pz : 0.007905 p : 0.023420 + px : 0.005728 + py : 0.009786 + + 13 H s : 0.953813 s : 0.953813 + pz : 0.006389 p : 0.021249 + px : 0.003685 + py : 0.011176 + + 14 H s : 0.967084 s : 0.967084 + pz : 0.008526 p : 0.022608 + px : 0.004685 + py : 0.009397 + + 15 H s : 0.965812 s : 0.965812 + pz : 0.006488 p : 0.020934 + px : 0.004452 + py : 0.009994 + + 16 H s : 0.980134 s : 0.980134 + pz : 0.010297 p : 0.023638 + px : 0.008413 + py : 0.004928 + + 17 H s : 1.000971 s : 1.000971 + pz : 0.008094 p : 0.022989 + px : 0.004692 + py : 0.010203 + + 18 H s : 1.003198 s : 1.003198 + pz : 0.004459 p : 0.023291 + px : 0.011294 + py : 0.007538 + + 19 H s : 0.985594 s : 0.985594 + pz : 0.009979 p : 0.022381 + px : 0.007645 + py : 0.004756 + + 20 H s : 0.952147 s : 0.952147 + pz : 0.004574 p : 0.021470 + px : 0.005198 + py : 0.011698 + + 21 H s : 0.958325 s : 0.958325 + pz : 0.010580 p : 0.021745 + px : 0.006392 + py : 0.004772 + + 22 H s : 0.956632 s : 0.956632 + pz : 0.008557 p : 0.024385 + px : 0.007019 + py : 0.008809 + + 23 H s : 0.955884 s : 0.955884 + pz : 0.006193 p : 0.024194 + px : 0.012876 + py : 0.005126 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.022089 + 1 C : -0.044366 + 2 C : -0.030085 + 3 C : -0.049509 + 4 C : -0.024123 + 5 C : -0.048380 + 6 C : -0.057099 + 7 C : -0.027128 + 8 C : -0.041337 + 9 C : -0.072486 + 10 H : 0.021649 + 11 H : 0.032915 + 12 H : 0.028796 + 13 H : 0.032768 + 14 H : 0.021978 + 15 H : 0.038299 + 16 H : 0.027155 + 17 H : 0.026437 + 18 H : 0.025974 + 19 H : 0.026202 + 20 H : 0.047480 + 21 H : 0.040900 + 22 H : 0.022881 + 23 H : 0.023166 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.880874 s : 2.880874 + pz : 0.976689 p : 3.053804 + px : 1.016019 + py : 1.061096 + dz2 : 0.007133 d : 0.087412 + dxz : 0.013460 + dyz : 0.016881 + dx2y2 : 0.025543 + dxy : 0.024394 + + 1 C s : 2.832060 s : 2.832060 + pz : 1.039916 p : 3.120796 + px : 1.021248 + py : 1.059633 + dz2 : 0.010747 d : 0.091510 + dxz : 0.023365 + dyz : 0.025829 + dx2y2 : 0.021886 + dxy : 0.009684 + + 2 C s : 2.844351 s : 2.844351 + pz : 1.034919 p : 3.093742 + px : 0.998982 + py : 1.059842 + dz2 : 0.011538 d : 0.091991 + dxz : 0.023102 + dyz : 0.025665 + dx2y2 : 0.021326 + dxy : 0.010360 + + 3 C s : 2.822940 s : 2.822940 + pz : 1.048454 p : 3.114470 + px : 1.022272 + py : 1.043744 + dz2 : 0.015053 d : 0.112099 + dxz : 0.026169 + dyz : 0.029269 + dx2y2 : 0.026140 + dxy : 0.015468 + + 4 C s : 2.858140 s : 2.858140 + pz : 1.002518 p : 3.071235 + px : 1.045359 + py : 1.023359 + dz2 : 0.013923 d : 0.094748 + dxz : 0.022822 + dyz : 0.015207 + dx2y2 : 0.021973 + dxy : 0.020823 + + 5 C s : 2.855912 s : 2.855912 + pz : 1.015976 p : 3.097202 + px : 1.055950 + py : 1.025276 + dz2 : 0.015396 d : 0.095266 + dxz : 0.023876 + dyz : 0.016496 + dx2y2 : 0.020104 + dxy : 0.019395 + + 6 C s : 2.850878 s : 2.850878 + pz : 1.043509 p : 3.108951 + px : 1.018215 + py : 1.047226 + dz2 : 0.023614 d : 0.097270 + dxz : 0.019069 + dyz : 0.019446 + dx2y2 : 0.014151 + dxy : 0.020990 + + 7 C s : 2.857623 s : 2.857623 + pz : 1.028148 p : 3.072811 + px : 1.007305 + py : 1.037357 + dz2 : 0.017301 d : 0.096694 + dxz : 0.021666 + dyz : 0.015890 + dx2y2 : 0.020177 + dxy : 0.021659 + + 8 C s : 2.830478 s : 2.830478 + pz : 1.036402 p : 3.117520 + px : 1.039495 + py : 1.041622 + dz2 : 0.022170 d : 0.093339 + dxz : 0.025810 + dyz : 0.007240 + dx2y2 : 0.018378 + dxy : 0.019742 + + 9 C s : 2.884420 s : 2.884420 + pz : 1.016719 p : 3.119330 + px : 1.037693 + py : 1.064919 + dz2 : 0.005644 d : 0.068735 + dxz : 0.008677 + dyz : 0.013422 + dx2y2 : 0.020746 + dxy : 0.020246 + + 10 H s : 0.908286 s : 0.908286 + pz : 0.024423 p : 0.070065 + px : 0.019696 + py : 0.025946 + + 11 H s : 0.900374 s : 0.900374 + pz : 0.020615 p : 0.066711 + px : 0.014945 + py : 0.031151 + + 12 H s : 0.903367 s : 0.903367 + pz : 0.024031 p : 0.067838 + px : 0.016039 + py : 0.027768 + + 13 H s : 0.904470 s : 0.904470 + pz : 0.018497 p : 0.062762 + px : 0.011658 + py : 0.032607 + + 14 H s : 0.909889 s : 0.909889 + pz : 0.025897 p : 0.068133 + px : 0.015430 + py : 0.026807 + + 15 H s : 0.898829 s : 0.898829 + pz : 0.020111 p : 0.062872 + px : 0.013176 + py : 0.029585 + + 16 H s : 0.903559 s : 0.903559 + pz : 0.031342 p : 0.069286 + px : 0.022844 + py : 0.015100 + + 17 H s : 0.905006 s : 0.905006 + pz : 0.024722 p : 0.068557 + px : 0.014160 + py : 0.029675 + + 18 H s : 0.904788 s : 0.904788 + pz : 0.014257 p : 0.069237 + px : 0.033384 + py : 0.021596 + + 19 H s : 0.908047 s : 0.908047 + pz : 0.028459 p : 0.065751 + px : 0.023781 + py : 0.013511 + + 20 H s : 0.892475 s : 0.892475 + pz : 0.011550 p : 0.060045 + px : 0.014447 + py : 0.034048 + + 21 H s : 0.896910 s : 0.896910 + pz : 0.032026 p : 0.062189 + px : 0.017972 + py : 0.012191 + + 22 H s : 0.906829 s : 0.906829 + pz : 0.025438 p : 0.070290 + px : 0.020701 + py : 0.024151 + + 23 H s : 0.906539 s : 0.906539 + pz : 0.018353 p : 0.070295 + px : 0.038348 + py : 0.013594 + + + + ***************************** + * 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 6.0910 6.0000 -0.0910 4.1035 4.1035 -0.0000 + 1 C 5.9559 6.0000 0.0441 3.9754 3.9754 -0.0000 + 2 C 6.0257 6.0000 -0.0257 4.0302 4.0302 0.0000 + 3 C 6.0434 6.0000 -0.0434 4.0571 4.0571 0.0000 + 4 C 6.0327 6.0000 -0.0327 3.9407 3.9407 0.0000 + 5 C 6.0163 6.0000 -0.0163 3.9214 3.9214 0.0000 + 6 C 5.9939 6.0000 0.0061 3.8943 3.8943 -0.0000 + 7 C 6.1116 6.0000 -0.1116 4.0380 4.0380 0.0000 + 8 C 5.8155 6.0000 0.1845 3.8928 3.8928 -0.0000 + 9 C 6.0188 6.0000 -0.0188 3.9321 3.9321 -0.0000 + 10 H 0.9988 1.0000 0.0012 0.9822 0.9822 0.0000 + 11 H 0.9827 1.0000 0.0173 0.9817 0.9817 -0.0000 + 12 H 0.9854 1.0000 0.0146 1.0078 1.0078 -0.0000 + 13 H 0.9751 1.0000 0.0249 0.9879 0.9879 -0.0000 + 14 H 0.9897 1.0000 0.0103 0.9831 0.9831 -0.0000 + 15 H 0.9867 1.0000 0.0133 0.9741 0.9741 0.0000 + 16 H 1.0038 1.0000 -0.0038 0.9908 0.9908 -0.0000 + 17 H 1.0240 1.0000 -0.0240 0.9741 0.9741 0.0000 + 18 H 1.0265 1.0000 -0.0265 0.9747 0.9747 -0.0000 + 19 H 1.0080 1.0000 -0.0080 0.9795 0.9795 0.0000 + 20 H 0.9736 1.0000 0.0264 0.9747 0.9747 0.0000 + 21 H 0.9801 1.0000 0.0199 0.9921 0.9921 0.0000 + 22 H 0.9810 1.0000 0.0190 0.9868 0.9868 -0.0000 + 23 H 0.9801 1.0000 0.0199 0.9752 0.9752 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0498 B( 0-C , 9-C ) : 2.0072 B( 0-C , 10-H ) : 0.9603 +B( 1-C , 2-C ) : 1.0893 B( 1-C , 11-H ) : 0.9077 B( 1-C , 12-H ) : 0.9170 +B( 2-C , 3-C ) : 1.0292 B( 2-C , 13-H ) : 0.9258 B( 2-C , 14-H ) : 0.9263 +B( 3-C , 4-C ) : 1.0194 B( 3-C , 8-C ) : 1.0603 B( 3-C , 15-H ) : 0.8690 +B( 4-C , 5-C ) : 1.8336 B( 4-C , 16-H ) : 0.9500 B( 5-C , 6-C ) : 1.0321 +B( 5-C , 17-H ) : 0.9787 B( 6-C , 7-C ) : 1.8343 B( 6-C , 18-H ) : 0.9801 +B( 7-C , 8-C ) : 1.0675 B( 7-C , 19-H ) : 0.9549 B( 8-C , 20-H ) : 0.8807 +B( 8-C , 21-H ) : 0.8847 B( 9-C , 22-H ) : 0.9427 B( 9-C , 23-H ) : 0.9433 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 5 sec + +Total time .... 5.364 sec +Sum of individual times .... 4.959 sec ( 92.4%) + +SCF preparation .... 0.571 sec ( 10.6%) +Fock matrix formation .... 3.674 sec ( 68.5%) + Startup .... 0.009 sec ( 0.2% of F) + Split-RI-J .... 1.171 sec ( 31.9% of F) + XC integration .... 2.432 sec ( 66.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.476 sec ( 19.6% of XC) + Density eval. .... 0.312 sec ( 12.8% of XC) + XC-Functional eval. .... 0.074 sec ( 3.1% of XC) + XC-Potential eval. .... 0.397 sec ( 16.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.053 sec ( 1.0%) +Total Energy calculation .... 0.039 sec ( 0.7%) +Population analysis .... 0.021 sec ( 0.4%) +Orbital Transformation .... 0.023 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.141 sec ( 2.6%) +SOSCF solution .... 0.439 sec ( 8.2%) +Finished LeanSCF after 5.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023968070 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.612104246008 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) +XC gradient ... done ( 1.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000389893 0.000003227 0.000000908 + 2 C : 0.000284768 0.000084765 -0.000175698 + 3 C : 0.000235335 0.000158829 0.000178618 + 4 C : -0.000041912 0.000221358 -0.000024212 + 5 C : -0.000177545 -0.000137807 -0.000308646 + 6 C : -0.000336703 -0.000338080 -0.000253319 + 7 C : -0.000406240 -0.000217611 0.000041533 + 8 C : -0.000378720 0.000034316 0.000250151 + 9 C : -0.000147624 0.000301212 0.000277245 + 10 C : 0.000363925 -0.000219558 -0.000068129 + 11 H : 0.000093867 0.000005015 0.000008276 + 12 H : 0.000090849 0.000067026 -0.000051792 + 13 H : 0.000109853 -0.000005869 -0.000043934 + 14 H : 0.000078442 -0.000015925 0.000074869 + 15 H : 0.000067988 0.000065959 0.000072275 + 16 H : -0.000001994 0.000105747 -0.000038226 + 17 H : -0.000051810 -0.000058712 -0.000140571 + 18 H : -0.000054252 -0.000097519 -0.000074288 + 19 H : -0.000095055 -0.000061348 0.000018607 + 20 H : -0.000091809 0.000011623 0.000089154 + 21 H : -0.000059025 0.000125250 0.000062716 + 22 H : -0.000028892 0.000070855 0.000119906 + 23 H : 0.000097623 -0.000065494 -0.000017831 + 24 H : 0.000059039 -0.000037259 0.000002387 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013717540 +RMS gradient ... 0.0001616628 +MAX gradient ... 0.0004062397 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.026703873 0.005530597 0.019305012 + 2 C : -0.049727216 -0.008191455 0.000397816 + 3 C : 0.022723777 0.017407617 -0.001418937 + 4 C : -0.030785154 -0.018729712 0.003266591 + 5 C : -0.027769154 0.006125839 0.052156305 + 6 C : 0.029942507 0.013494695 -0.013226440 + 7 C : 0.005854313 0.037985811 0.036445628 + 8 C : 0.025917504 -0.034897572 -0.064572446 + 9 C : 0.011650681 -0.033419823 -0.018737203 + 10 C : -0.013071359 -0.004269687 -0.009097272 + 11 H : -0.007309081 -0.010357016 -0.009750262 + 12 H : 0.010089047 -0.007694579 0.001182227 + 13 H : 0.001039942 0.003176731 -0.001288597 + 14 H : 0.000773338 -0.005128636 0.002232328 + 15 H : -0.007288225 -0.010884522 -0.004216131 + 16 H : 0.003820002 0.009718006 0.002399832 + 17 H : -0.001909596 -0.005520118 -0.002979377 + 18 H : -0.001162273 0.006521388 0.007425892 + 19 H : 0.010762901 0.005248573 -0.003762713 + 20 H : -0.002515739 -0.002878669 -0.000829694 + 21 H : -0.002091903 0.013764230 -0.009124198 + 22 H : 0.006444852 -0.001632218 0.006207640 + 23 H : -0.000957036 0.012869431 0.006711224 + 24 H : -0.011136001 0.011761088 0.001272776 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0007874448 -0.0004206077 0.0003106094 + +Norm of the Cartesian gradient ... 0.1524040594 +RMS gradient ... 0.0179609906 +MAX gradient ... 0.0645724463 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.996 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.115 sec ( 5.8%) +RI-J Coulomb gradient .... 0.438 sec ( 21.9%) +XC gradient .... 1.394 sec ( 69.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.612104246 Eh +Current gradient norm .... 0.152404059 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.952759456 +Lowest eigenvalues of augmented Hessian: + -0.041978357 0.010799013 0.011390887 0.016032312 0.016400124 +Length of the computed step .... 0.318785493 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.009674 + iter: 5 x= 0.001701 g= 96.721801 f(x)= 0.332668 + iter: 10 x= -0.060302 g= 0.572704 f(x)= 0.002162 +The output lambda is .... -0.060414 (14 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0279751442 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1490296453 RMS(Int)= 0.5862776369 + Iter 5: RMS(Cart)= 0.0000000989 RMS(Int)= 0.0000000653 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0136584530 0.0001000000 NO + MAX gradient 0.0638478585 0.0003000000 NO + RMS step 0.0279751442 0.0020000000 NO + MAX step 0.1106445546 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0586 Max(Angles) 5.39 + Max(Dihed) 2.86 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5174 -0.005483 0.0064 1.5238 + 2. B(C 2,C 1) 1.4794 -0.034490 0.0358 1.5151 + 3. B(C 3,C 2) 1.5362 -0.025055 0.0312 1.5674 + 4. B(C 4,C 3) 1.4593 -0.034177 0.0323 1.4916 + 5. B(C 5,C 4) 1.3152 -0.048163 0.0292 1.3444 + 6. B(C 6,C 5) 1.4520 -0.021320 0.0218 1.4738 + 7. B(C 7,C 6) 1.2997 -0.063848 0.0368 1.3365 + 8. B(C 8,C 7) 1.4628 -0.025829 0.0249 1.4877 + 9. B(C 8,C 3) 1.4820 -0.057666 0.0586 1.5405 + 10. B(C 9,C 0) 1.3267 -0.028329 0.0177 1.3443 + 11. B(H 10,C 0) 1.0806 -0.015979 0.0195 1.1001 + 12. B(H 11,C 1) 1.1074 -0.005924 0.0079 1.1153 + 13. B(H 12,C 1) 1.1010 -0.001737 0.0023 1.1033 + 14. B(H 13,C 2) 1.1236 0.005526 -0.0077 1.1158 + 15. B(H 14,C 2) 1.0920 -0.012363 0.0157 1.1076 + 16. B(H 15,C 3) 1.1284 0.007294 -0.0103 1.1180 + 17. B(H 16,C 4) 1.1074 0.002700 -0.0036 1.1038 + 18. B(H 17,C 5) 1.0865 -0.009162 0.0114 1.0979 + 19. B(H 18,C 6) 1.0824 -0.012289 0.0151 1.0975 + 20. B(H 19,C 7) 1.1084 0.000419 -0.0006 1.1078 + 21. B(H 20,C 8) 1.1416 0.014712 -0.0217 1.1198 + 22. B(H 21,C 8) 1.1293 0.008602 -0.0122 1.1170 + 23. B(H 22,C 9) 1.0833 -0.011616 0.0143 1.0976 + 24. B(H 23,C 9) 1.0847 -0.011762 0.0146 1.0992 + 25. A(C 9,C 0,H 10) 122.92 0.011823 -1.43 121.49 + 26. A(C 1,C 0,C 9) 119.10 -0.022412 2.82 121.92 + 27. A(C 1,C 0,H 10) 117.98 0.010590 -1.40 116.59 + 28. A(C 2,C 1,H 12) 113.95 0.004479 -0.93 113.03 + 29. A(C 2,C 1,H 11) 114.23 0.011159 -1.93 112.30 + 30. A(C 0,C 1,H 11) 103.56 -0.005198 1.53 105.10 + 31. A(H 11,C 1,H 12) 105.82 -0.003415 0.19 106.01 + 32. A(C 0,C 1,H 12) 109.01 0.005772 -0.71 108.30 + 33. A(C 0,C 1,C 2) 109.64 -0.013262 2.02 111.66 + 34. A(H 13,C 2,H 14) 105.41 -0.001977 -0.36 105.06 + 35. A(C 3,C 2,H 14) 109.01 0.005327 -1.18 107.83 + 36. A(C 1,C 2,C 3) 109.43 -0.037747 5.39 114.82 + 37. A(C 1,C 2,H 14) 115.00 0.018692 -2.90 112.10 + 38. A(C 3,C 2,H 13) 108.99 0.010051 -0.82 108.17 + 39. A(C 1,C 2,H 13) 108.80 0.007450 -0.34 108.46 + 40. A(C 2,C 3,C 4) 108.65 -0.007478 1.80 110.45 + 41. A(C 2,C 3,H 15) 102.94 -0.000354 0.22 103.16 + 42. A(C 8,C 3,H 15) 108.51 -0.003618 0.29 108.81 + 43. A(C 4,C 3,C 8) 114.22 0.001542 -0.58 113.64 + 44. A(C 2,C 3,C 8) 110.47 0.002289 0.14 110.61 + 45. A(C 4,C 3,H 15) 111.47 0.007515 -1.80 109.68 + 46. A(C 5,C 4,H 16) 113.78 -0.012006 1.58 115.36 + 47. A(C 3,C 4,H 16) 118.20 0.000407 -0.09 118.11 + 48. A(C 3,C 4,C 5) 128.01 0.011583 -1.48 126.53 + 49. A(C 6,C 5,H 17) 118.98 0.002281 -0.35 118.63 + 50. A(C 4,C 5,H 17) 123.49 0.010229 -1.38 122.11 + 51. A(C 4,C 5,C 6) 117.53 -0.012510 1.74 119.27 + 52. A(C 5,C 6,H 18) 119.28 0.000274 -0.14 119.13 + 53. A(C 5,C 6,C 7) 118.02 -0.005747 0.96 118.98 + 54. A(C 7,C 6,H 18) 122.71 0.005473 -0.82 121.89 + 55. A(C 6,C 7,C 8) 128.44 0.019121 -2.31 126.13 + 56. A(C 8,C 7,H 19) 115.90 -0.005501 0.64 116.54 + 57. A(C 6,C 7,H 19) 115.66 -0.013620 1.67 117.32 + 58. A(C 3,C 8,C 7) 113.78 -0.013919 1.65 115.42 + 59. A(H 20,C 8,H 21) 105.57 0.002448 -1.05 104.52 + 60. A(C 7,C 8,H 21) 109.89 0.004842 -0.85 109.04 + 61. A(C 3,C 8,H 21) 111.09 0.002917 -0.26 110.83 + 62. A(C 7,C 8,H 20) 108.52 0.008185 -0.86 107.66 + 63. A(C 3,C 8,H 20) 107.61 -0.003265 1.20 108.81 + 64. A(H 22,C 9,H 23) 124.41 0.013627 -2.06 122.35 + 65. A(C 0,C 9,H 23) 117.37 -0.009344 1.37 118.74 + 66. A(C 0,C 9,H 22) 118.22 -0.004283 0.69 118.92 + 67. D(C 2,C 1,C 0,C 9) 120.00 -0.000767 -0.15 119.85 + 68. D(H 11,C 1,C 0,H 10) 62.31 0.001743 -0.14 62.16 + 69. D(C 2,C 1,C 0,H 10) -60.00 -0.001640 0.22 -59.78 + 70. D(H 11,C 1,C 0,C 9) -117.69 0.002616 -0.52 -118.21 + 71. D(H 12,C 1,C 0,C 9) -5.38 -0.001377 0.13 -5.24 + 72. D(C 3,C 2,C 1,H 11) 63.16 0.008921 -2.86 60.30 + 73. D(H 13,C 2,C 1,H 12) 60.33 -0.004482 1.13 61.47 + 74. D(C 3,C 2,C 1,C 0) 178.86 0.000325 -0.76 178.10 + 75. D(H 13,C 2,C 1,C 0) -62.15 -0.005161 1.19 -60.96 + 76. D(H 13,C 2,C 1,H 11) -177.85 0.003434 -0.91 -178.76 + 77. D(C 3,C 2,C 1,H 12) -58.65 0.001005 -0.82 -59.47 + 78. D(C 4,C 3,C 2,H 14) -172.72 -0.001778 0.82 -171.89 + 79. D(C 8,C 3,C 2,C 1) -173.26 -0.004815 2.23 -171.03 + 80. D(C 4,C 3,C 2,C 1) 60.72 -0.003064 1.59 62.32 + 81. D(C 4,C 3,C 2,H 13) -58.14 0.004124 -0.67 -58.82 + 82. D(C 8,C 3,C 2,H 14) -46.70 -0.003528 1.46 -45.24 + 83. D(C 8,C 3,C 2,H 13) 67.87 0.002373 -0.04 67.84 + 84. D(C 5,C 4,C 3,H 15) -124.28 0.001002 -0.14 -124.42 + 85. D(C 5,C 4,C 3,C 8) -0.84 0.003345 -1.63 -2.47 + 86. D(C 5,C 4,C 3,C 2) 122.97 0.001684 -0.47 122.50 + 87. D(H 16,C 4,C 3,C 8) 178.17 0.002029 -1.14 177.02 + 88. D(H 16,C 4,C 3,C 2) -58.02 0.000368 0.01 -58.01 + 89. D(H 17,C 5,C 4,H 16) 1.15 -0.000161 0.14 1.30 + 90. D(H 17,C 5,C 4,C 3) -179.80 -0.001337 0.60 -179.21 + 91. D(C 6,C 5,C 4,H 16) -178.85 0.000867 -0.04 -178.89 + 92. D(C 6,C 5,C 4,C 3) 0.20 -0.000308 0.41 0.61 + 93. D(H 18,C 6,C 5,H 17) 0.21 -0.000037 0.07 0.28 + 94. D(H 18,C 6,C 5,C 4) -179.79 -0.001018 0.25 -179.54 + 95. D(C 7,C 6,C 5,H 17) -179.79 -0.000669 0.39 -179.40 + 96. D(C 7,C 6,C 5,C 4) 0.21 -0.001650 0.57 0.78 + 97. D(C 8,C 7,C 6,C 5) 0.10 0.000205 -0.17 -0.07 + 98. D(H 19,C 7,C 6,H 18) 0.10 -0.000715 0.11 0.22 + 99. D(H 19,C 7,C 6,C 5) -179.90 -0.000060 -0.22 -180.11 + 100. D(C 8,C 7,C 6,H 18) -179.90 -0.000450 0.16 -179.74 + 101. D(H 21,C 8,C 7,C 6) -126.02 0.005737 -1.30 -127.32 + 102. D(H 20,C 8,C 7,H 19) -61.00 -0.004065 0.93 -60.07 + 103. D(C 3,C 8,C 7,H 19) 179.25 0.003221 -1.03 178.22 + 104. D(C 3,C 8,C 7,C 6) -0.74 0.002956 -1.08 -1.83 + 105. D(H 20,C 8,C 3,H 15) 5.76 0.004360 -1.53 4.23 + 106. D(H 20,C 8,C 3,C 4) -119.26 -0.003795 1.02 -118.24 + 107. D(H 20,C 8,C 3,C 2) 117.91 0.003165 -1.04 116.86 + 108. D(H 20,C 8,C 7,C 6) 119.00 -0.004330 0.88 119.88 + 109. D(C 7,C 8,C 3,H 15) 126.02 0.003699 -0.75 125.27 + 110. D(C 7,C 8,C 3,C 4) 1.00 -0.004456 1.80 2.80 + 111. D(C 7,C 8,C 3,C 2) -121.83 0.002504 -0.26 -122.09 + 112. D(H 23,C 9,C 0,H 10) -0.00 0.000375 -0.15 -0.15 + 113. D(H 23,C 9,C 0,C 1) -180.00 -0.000544 0.24 -179.76 + 114. D(H 22,C 9,C 0,H 10) 180.00 0.000486 -0.21 179.79 + 115. D(H 22,C 9,C 0,C 1) -0.00 -0.000433 0.18 0.18 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.621 %) +Internal coordinates : 0.000 s ( 0.716 %) +B/P matrices and projection : 0.001 s (29.506 %) +Hessian update/contruction : 0.000 s (10.742 %) +Making the step : 0.002 s (43.972 %) +Converting the step to Cartesian: 0.000 s ( 2.889 %) +Storing new data : 0.000 s ( 0.979 %) +Checking convergence : 0.000 s ( 0.668 %) +Final printing : 0.000 s ( 9.907 %) +Total time : 0.004 s + +Time for energy+gradient : 10.504 s +Time for complete geometry iter : 11.151 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.159132 0.009388 -0.201929 + C 1.762802 0.285638 -0.745848 + C 0.744323 0.417328 0.368137 + C -0.711512 0.749812 -0.108032 + C -1.242355 -0.347543 -0.967691 + C -2.361880 -1.060744 -0.754558 + C -3.192710 -0.761801 0.425420 + C -2.819144 0.223837 1.247048 + C -1.613041 1.081709 1.096364 + C 3.839253 -1.104910 -0.522786 + H 3.582895 0.766689 0.474260 + H 1.862587 1.224067 -1.340176 + H 1.509740 -0.507230 -1.470131 + H 0.713185 -0.544519 0.932907 + H 1.039501 1.179984 1.115151 + H -0.574091 1.674791 -0.720793 + H -0.679823 -0.612118 -1.879789 + H -2.679283 -1.864896 -1.431370 + H -4.102185 -1.350261 0.601615 + H -3.464496 0.426650 2.124358 + H -1.960477 2.142417 1.005583 + H -1.028699 1.059090 2.048113 + H 3.374489 -1.834229 -1.198746 + H 4.841792 -1.253149 -0.097106 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.969893 0.017741 -0.381590 + 1 C 6.0000 0 12.011 3.331214 0.539779 -1.409449 + 2 C 6.0000 0 12.011 1.406567 0.788636 0.695679 + 3 C 6.0000 0 12.011 -1.344563 1.416940 -0.204151 + 4 C 6.0000 0 12.011 -2.347711 -0.656761 -1.828672 + 5 C 6.0000 0 12.011 -4.463306 -2.004516 -1.425908 + 6 C 6.0000 0 12.011 -6.033348 -1.439594 0.803927 + 7 C 6.0000 0 12.011 -5.327410 0.422991 2.356580 + 8 C 6.0000 0 12.011 -3.048206 2.044134 2.071827 + 9 C 6.0000 0 12.011 7.255136 -2.087978 -0.987923 + 10 H 1.0000 0 1.008 6.770690 1.448832 0.896221 + 11 H 1.0000 0 1.008 3.519778 2.313152 -2.532566 + 12 H 1.0000 0 1.008 2.852995 -0.958525 -2.778144 + 13 H 1.0000 0 1.008 1.347724 -1.028992 1.762938 + 14 H 1.0000 0 1.008 1.964373 2.229847 2.107330 + 15 H 1.0000 0 1.008 -1.084874 3.164897 -1.362102 + 16 H 1.0000 0 1.008 -1.284679 -1.156735 -3.552287 + 17 H 1.0000 0 1.008 -5.063111 -3.524142 -2.704896 + 18 H 1.0000 0 1.008 -7.752007 -2.551624 1.136887 + 19 H 1.0000 0 1.008 -6.546948 0.806251 4.014455 + 20 H 1.0000 0 1.008 -3.704765 4.048581 1.900277 + 21 H 1.0000 0 1.008 -1.943960 2.001390 3.870373 + 22 H 1.0000 0 1.008 6.376860 -3.466191 -2.265301 + 23 H 1.0000 0 1.008 9.149660 -2.368108 -0.183504 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.523777486046 0.00000000 0.00000000 + C 2 1 0 1.515125616304 111.67204628 0.00000000 + C 3 2 1 1.567398841699 114.79891158 178.07301686 + C 4 3 2 1.491642422120 110.46144898 62.32111080 + C 5 4 3 1.344402019742 126.53082304 122.51597585 + C 6 5 4 1.473768947095 119.25984136 0.61818475 + C 7 6 5 1.336453111356 118.96312441 0.77935851 + C 8 7 6 1.487727918751 126.12914296 359.93068227 + C 1 2 3 1.344312246731 121.91673028 119.82979385 + H 1 2 3 1.100141475298 116.58816618 300.20561200 + H 2 1 3 1.115271735985 105.11634087 121.97761590 + H 2 1 3 1.103297292755 108.31440717 234.92426921 + H 3 2 1 1.115833269641 108.41959612 299.04467795 + H 3 2 1 1.107611736177 112.12192998 54.56032616 + H 4 3 2 1.118010656978 103.16983275 305.17919402 + H 5 4 3 1.103795918187 118.11196361 301.99795905 + H 6 5 4 1.097942829394 122.11038224 180.79653410 + H 7 6 5 1.097486106668 119.14014167 180.45668602 + H 8 7 6 1.107828815738 117.32533671 179.88185242 + H 9 8 7 1.119845126127 107.62997303 119.87505724 + H 9 8 7 1.117047395614 109.03311305 232.68832369 + H 10 1 2 1.097648737968 118.91537206 0.18214088 + H 10 1 2 1.099209840295 118.73668749 180.24314620 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.879522137662 0.00000000 0.00000000 + C 2 1 0 2.863172473302 111.67204628 0.00000000 + C 3 2 1 2.961954553437 114.79891158 178.07301686 + C 4 3 2 2.818795667546 110.46144898 62.32111080 + C 5 4 3 2.540551631203 126.53082304 122.51597585 + C 6 5 4 2.785019694686 119.25984136 0.61818475 + C 7 6 5 2.525530371291 118.96312441 0.77935851 + C 8 7 6 2.811398328228 126.12914296 359.93068227 + C 1 2 3 2.540381984798 121.91673028 119.82979385 + H 1 2 3 2.078966096881 116.58816618 300.20561200 + H 2 1 3 2.107558145915 105.11634087 121.97761590 + H 2 1 3 2.084929727604 108.31440717 234.92426921 + H 3 2 1 2.108619290740 108.41959612 299.04467795 + H 3 2 1 2.093082844092 112.12192998 54.56032616 + H 4 3 2 2.112733956494 103.16983275 305.17919402 + H 5 4 3 2.085871993114 118.11196361 301.99795905 + H 6 5 4 2.074811258257 122.11038224 180.79653410 + H 7 6 5 2.073948177385 119.14014167 180.45668602 + H 8 7 6 2.093493065010 117.32533671 179.88185242 + H 9 8 7 2.116200600787 107.62997303 119.87505724 + H 9 8 7 2.110913656321 109.03311305 232.68832369 + H 10 1 2 2.074255506004 118.91537206 0.18214088 + H 10 1 2 2.077205561868 118.73668749 180.24314620 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4655 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11642 + la=0 lb=0: 1547 shell pairs + la=1 lb=0: 1755 shell pairs + la=1 lb=1: 522 shell pairs + la=2 lb=0: 500 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.57 + MB left = 4086.43 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.831759771594 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.705e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.008 sec +Total time needed ... 0.032 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104801 +Total number of batches ... 1651 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4367 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6030942494495548 0.00e+00 2.20e-03 1.84e-02 2.18e-02 0.700 0.6 + 2 -388.6061251567559793 -3.03e-03 1.97e-03 1.68e-02 1.66e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6083759558700876 -2.25e-03 1.50e-03 1.33e-02 1.20e-02 0.700 0.1 + 4 -388.6099507223987075 -1.57e-03 3.60e-03 3.18e-02 8.48e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6136441720112771 -3.69e-03 1.43e-04 8.43e-04 6.79e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6136485835027088 -4.41e-06 1.22e-04 8.98e-04 1.80e-04 0.1 + 7 -388.6136470417625333 1.54e-06 7.27e-05 5.11e-04 2.63e-04 0.1 + 8 -388.6136500843883823 -3.04e-06 3.03e-05 2.70e-04 7.99e-05 0.1 + 9 -388.6136497483710173 3.36e-07 2.20e-05 1.94e-04 1.82e-04 0.1 + 10 -388.6136501524811138 -4.04e-07 4.32e-06 3.68e-05 5.15e-06 0.1 + 11 -388.6136501500468512 2.43e-09 2.58e-06 2.44e-05 1.06e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61365015246338 Eh -10574.71503 eV + +Components: +Nuclear Repulsion : 487.83175977159431 Eh 13274.57705 eV +Electronic Energy : -876.44540992405769 Eh -23849.29208 eV +One Electron Energy: -1489.84620194077388 Eh -40540.77621 eV +Two Electron Energy: 613.40079201671620 Eh 16691.48413 eV + +Virial components: +Potential Energy : -772.67333386317341 Eh -21025.51033 eV +Kinetic Energy : 384.05968371071003 Eh 10450.79530 eV +Virial Ratio : 2.01185744464963 + +DFT components: +N(Alpha) : 37.000032309778 electrons +N(Beta) : 37.000032309778 electrons +N(Total) : 74.000064619555 electrons +E(X) : -56.353647306623 Eh +E(C) : -2.428853539949 Eh +E(XC) : -58.782500846572 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4343e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4385e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5812e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.7905e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0619e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9465e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023154239 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.636804391335 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000348355 0.000005471 0.000002432 + 2 C : 0.000277960 0.000082139 -0.000161817 + 3 C : 0.000229589 0.000142164 0.000155972 + 4 C : -0.000027442 0.000212281 -0.000032157 + 5 C : -0.000176804 -0.000142255 -0.000333198 + 6 C : -0.000315823 -0.000321032 -0.000253808 + 7 C : -0.000394540 -0.000210173 0.000052250 + 8 C : -0.000360145 0.000040574 0.000271889 + 9 C : -0.000125649 0.000294366 0.000276077 + 10 C : 0.000342174 -0.000204073 -0.000052277 + 11 H : 0.000089685 0.000006871 0.000010597 + 12 H : 0.000084828 0.000062790 -0.000050896 + 13 H : 0.000101909 -0.000008679 -0.000044505 + 14 H : 0.000074884 -0.000022989 0.000066451 + 15 H : 0.000063677 0.000057588 0.000063260 + 16 H : -0.000002122 0.000102538 -0.000043134 + 17 H : -0.000046895 -0.000058864 -0.000141581 + 18 H : -0.000050741 -0.000090180 -0.000072263 + 19 H : -0.000092945 -0.000058943 0.000021029 + 20 H : -0.000083538 0.000012383 0.000090576 + 21 H : -0.000053900 0.000124725 0.000064339 + 22 H : -0.000023659 0.000067974 0.000120128 + 23 H : 0.000084443 -0.000059879 -0.000014267 + 24 H : 0.000056700 -0.000034799 0.000004905 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013225611 +RMS gradient ... 0.0001558653 +MAX gradient ... 0.0003945399 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.014072051 0.007175045 0.010531540 + 2 C : -0.025201576 -0.007859743 -0.002889286 + 3 C : 0.016079646 0.008349821 -0.001073340 + 4 C : -0.018231950 -0.004338383 -0.004952333 + 5 C : -0.005519358 0.006881258 0.023124052 + 6 C : 0.011252634 -0.001427764 -0.014746552 + 7 C : -0.004720249 0.010896859 0.017900609 + 8 C : 0.014370417 -0.005966783 -0.024548328 + 9 C : 0.001955307 -0.010394938 0.000644558 + 10 C : -0.001838360 -0.011177403 -0.008174144 + 11 H : -0.002041207 -0.001500683 -0.002290836 + 12 H : 0.006964160 -0.002108983 -0.000730565 + 13 H : 0.003263909 0.003065254 0.000308044 + 14 H : 0.000349699 -0.001346159 0.000457203 + 15 H : -0.003031903 -0.003847096 0.001005114 + 16 H : 0.003860452 0.003185526 0.002232688 + 17 H : -0.003676848 -0.003421271 -0.001079545 + 18 H : -0.001566430 0.000673910 0.002504553 + 19 H : 0.001830132 0.000139254 -0.001595675 + 20 H : -0.002550568 -0.001597147 0.000611268 + 21 H : -0.000911586 0.003064545 -0.003088546 + 22 H : 0.000907870 -0.000001488 0.001588108 + 23 H : -0.003857971 0.005187861 0.001025625 + 24 H : -0.001758271 0.006368509 0.003235787 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0010170215 -0.0005135814 0.0006755006 + +Norm of the Cartesian gradient ... 0.0682390754 +RMS gradient ... 0.0080420522 +MAX gradient ... 0.0252015756 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.795 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.6%) +RI-J Coulomb gradient .... 0.177 sec ( 22.3%) +XC gradient .... 0.538 sec ( 67.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.636804391 Eh +Current gradient norm .... 0.068239075 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.982835232 +Lowest eigenvalues of augmented Hessian: + -0.006890004 0.010816896 0.011389994 0.016014345 0.016396085 +Length of the computed step .... 0.187707475 +The final length of the internal step .... 0.187707475 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0175038123 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0394657944 RMS(Int)= 0.5857387203 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003566384 +Previously predicted energy change .... -0.022827487 +Actually observed energy change .... -0.024700145 +Ratio of predicted to observed change .... 1.082035255 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0247001453 0.0000050000 NO + RMS gradient 0.0041033004 0.0001000000 NO + MAX gradient 0.0166177497 0.0003000000 NO + RMS step 0.0175038123 0.0020000000 NO + MAX step 0.0448167757 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0228 Max(Angles) 2.21 + Max(Dihed) 2.57 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5238 0.004641 -0.0081 1.5157 + 2. B(C 2,C 1) 1.5151 -0.007650 0.0131 1.5283 + 3. B(C 3,C 2) 1.5674 0.002719 -0.0044 1.5630 + 4. B(C 4,C 3) 1.4916 -0.008617 0.0132 1.5049 + 5. B(C 5,C 4) 1.3444 -0.010469 0.0107 1.3551 + 6. B(C 6,C 5) 1.4738 -0.000121 0.0017 1.4755 + 7. B(C 7,C 6) 1.3365 -0.016618 0.0158 1.3523 + 8. B(C 8,C 7) 1.4877 -0.009138 0.0142 1.5020 + 9. B(C 8,C 3) 1.5406 -0.013695 0.0228 1.5634 + 10. B(C 9,C 0) 1.3443 -0.003138 0.0038 1.3481 + 11. B(H 10,C 0) 1.1001 -0.003234 0.0065 1.1067 + 12. B(H 11,C 1) 1.1153 -0.000766 0.0017 1.1170 + 13. B(H 12,C 1) 1.1033 -0.003144 0.0064 1.1097 + 14. B(H 13,C 2) 1.1158 0.001377 -0.0031 1.1127 + 15. B(H 14,C 2) 1.1076 -0.002780 0.0058 1.1134 + 16. B(H 15,C 3) 1.1180 0.001889 -0.0044 1.1137 + 17. B(H 16,C 4) 1.1038 -0.000165 0.0003 1.1041 + 18. B(H 17,C 5) 1.0979 -0.001589 0.0033 1.1013 + 19. B(H 18,C 6) 1.0975 -0.001849 0.0039 1.1013 + 20. B(H 19,C 7) 1.1078 0.001681 -0.0035 1.1043 + 21. B(H 20,C 8) 1.1198 0.003446 -0.0083 1.1116 + 22. B(H 21,C 8) 1.1170 0.001823 -0.0042 1.1128 + 23. B(H 22,C 9) 1.0976 -0.002441 0.0050 1.1026 + 24. B(H 23,C 9) 1.0992 -0.001209 0.0026 1.1019 + 25. A(C 9,C 0,H 10) 121.49 0.006550 -1.26 120.23 + 26. A(C 1,C 0,C 9) 121.92 -0.010827 2.15 124.06 + 27. A(C 1,C 0,H 10) 116.59 0.004281 -0.88 115.70 + 28. A(C 2,C 1,H 12) 113.01 0.003648 -1.29 111.72 + 29. A(C 2,C 1,H 11) 112.26 0.006224 -1.83 110.43 + 30. A(C 0,C 1,H 11) 105.12 -0.005008 2.00 107.12 + 31. A(H 11,C 1,H 12) 105.98 -0.001885 0.28 106.26 + 32. A(C 0,C 1,H 12) 108.31 0.000174 0.13 108.45 + 33. A(C 0,C 1,C 2) 111.67 -0.003767 1.02 112.69 + 34. A(H 13,C 2,H 14) 105.05 -0.001558 0.62 105.66 + 35. A(C 3,C 2,H 14) 107.84 0.000267 -0.33 107.51 + 36. A(C 1,C 2,C 3) 114.80 -0.003982 0.84 115.64 + 37. A(C 1,C 2,H 14) 112.12 0.004599 -1.68 110.44 + 38. A(C 3,C 2,H 13) 108.10 0.001094 0.18 108.28 + 39. A(C 1,C 2,H 13) 108.42 -0.000326 0.39 108.81 + 40. A(C 2,C 3,C 4) 110.46 0.000360 0.16 110.62 + 41. A(C 2,C 3,H 15) 103.17 -0.002898 1.17 104.34 + 42. A(C 8,C 3,H 15) 108.79 -0.000477 -0.01 108.78 + 43. A(C 4,C 3,C 8) 113.63 -0.002283 0.28 113.91 + 44. A(C 2,C 3,C 8) 110.59 0.001096 0.03 110.62 + 45. A(C 4,C 3,H 15) 109.67 0.004222 -1.55 108.11 + 46. A(C 5,C 4,H 16) 115.36 -0.009345 1.93 117.29 + 47. A(C 3,C 4,H 16) 118.11 0.001389 -0.35 117.76 + 48. A(C 3,C 4,C 5) 126.53 0.007951 -1.57 124.96 + 49. A(C 6,C 5,H 17) 118.63 0.000742 -0.13 118.50 + 50. A(C 4,C 5,H 17) 122.11 0.006134 -1.24 120.87 + 51. A(C 4,C 5,C 6) 119.26 -0.006875 1.37 120.63 + 52. A(C 5,C 6,H 18) 119.14 0.000586 -0.14 119.00 + 53. A(C 5,C 6,C 7) 118.96 -0.004412 0.94 119.90 + 54. A(C 7,C 6,H 18) 121.90 0.003827 -0.80 121.10 + 55. A(C 6,C 7,C 8) 126.13 0.010093 -1.91 124.22 + 56. A(C 8,C 7,H 19) 116.55 -0.002374 0.41 116.96 + 57. A(C 6,C 7,H 19) 117.33 -0.007719 1.50 118.82 + 58. A(C 3,C 8,C 7) 115.43 -0.004399 0.86 116.29 + 59. A(H 20,C 8,H 21) 104.51 0.000548 -0.51 104.00 + 60. A(C 7,C 8,H 21) 109.03 0.001449 -0.60 108.43 + 61. A(C 3,C 8,H 21) 110.83 0.001992 -0.67 110.16 + 62. A(C 7,C 8,H 20) 107.63 0.002004 -0.02 107.61 + 63. A(C 3,C 8,H 20) 108.80 -0.001138 0.87 109.67 + 64. A(H 22,C 9,H 23) 122.35 0.009214 -2.21 120.14 + 65. A(C 0,C 9,H 23) 118.74 -0.005846 1.37 120.11 + 66. A(C 0,C 9,H 22) 118.92 -0.003368 0.84 119.76 + 67. D(C 2,C 1,C 0,C 9) 119.83 -0.000151 -0.10 119.73 + 68. D(H 11,C 1,C 0,H 10) 62.18 0.001408 -0.38 61.81 + 69. D(C 2,C 1,C 0,H 10) -59.79 -0.000837 0.08 -59.72 + 70. D(H 11,C 1,C 0,C 9) -118.19 0.002094 -0.55 -118.74 + 71. D(H 12,C 1,C 0,C 9) -5.25 -0.002351 0.76 -4.49 + 72. D(C 3,C 2,C 1,H 11) 60.31 0.004147 -2.36 57.95 + 73. D(H 13,C 2,C 1,H 12) 61.47 -0.001999 0.73 62.20 + 74. D(C 3,C 2,C 1,C 0) 178.07 -0.000600 -0.30 177.78 + 75. D(H 13,C 2,C 1,C 0) -60.96 -0.002083 0.71 -60.25 + 76. D(H 13,C 2,C 1,H 11) -178.72 0.002664 -1.35 -180.07 + 77. D(C 3,C 2,C 1,H 12) -59.50 -0.000517 -0.28 -59.78 + 78. D(C 4,C 3,C 2,H 14) -171.91 0.002562 -2.57 -174.48 + 79. D(C 8,C 3,C 2,C 1) -171.01 -0.002710 -0.27 -171.29 + 80. D(C 4,C 3,C 2,C 1) 62.32 -0.000823 -0.77 61.55 + 81. D(C 4,C 3,C 2,H 13) -58.83 0.001421 -1.90 -60.72 + 82. D(C 8,C 3,C 2,H 14) -45.25 0.000675 -2.07 -47.31 + 83. D(C 8,C 3,C 2,H 13) 67.84 -0.000466 -1.40 66.45 + 84. D(C 5,C 4,C 3,H 15) -124.43 0.000188 -0.45 -124.88 + 85. D(C 5,C 4,C 3,C 8) -2.44 0.001105 -1.46 -3.90 + 86. D(C 5,C 4,C 3,C 2) 122.52 0.001113 -1.10 121.42 + 87. D(H 16,C 4,C 3,C 8) 177.04 0.000311 -0.40 176.64 + 88. D(H 16,C 4,C 3,C 2) -58.00 0.000318 -0.03 -58.04 + 89. D(H 17,C 5,C 4,H 16) 1.30 0.000357 -0.56 0.74 + 90. D(H 17,C 5,C 4,C 3) -179.20 -0.000372 0.45 -178.75 + 91. D(C 6,C 5,C 4,H 16) -178.88 0.000651 -0.55 -179.43 + 92. D(C 6,C 5,C 4,C 3) 0.62 -0.000079 0.46 1.08 + 93. D(H 18,C 6,C 5,H 17) 0.28 -0.000094 0.21 0.49 + 94. D(H 18,C 6,C 5,C 4) -179.54 -0.000388 0.21 -179.34 + 95. D(C 7,C 6,C 5,H 17) -179.39 -0.000110 0.31 -179.09 + 96. D(C 7,C 6,C 5,C 4) 0.78 -0.000404 0.30 1.08 + 97. D(C 8,C 7,C 6,C 5) -0.07 -0.000306 0.11 0.04 + 98. D(H 19,C 7,C 6,H 18) 0.21 -0.000178 -0.00 0.21 + 99. D(H 19,C 7,C 6,C 5) 179.88 -0.000174 -0.10 179.78 + 100. D(C 8,C 7,C 6,H 18) -179.74 -0.000310 0.21 -179.53 + 101. D(H 21,C 8,C 7,C 6) -127.31 0.000864 -0.41 -127.72 + 102. D(H 20,C 8,C 7,H 19) -60.08 -0.001632 0.72 -59.36 + 103. D(C 3,C 8,C 7,H 19) 178.22 0.001261 -0.93 177.30 + 104. D(C 3,C 8,C 7,C 6) -1.82 0.001390 -1.14 -2.96 + 105. D(H 20,C 8,C 3,H 15) 4.22 0.002900 -1.33 2.89 + 106. D(H 20,C 8,C 3,C 4) -118.25 -0.000627 0.50 -117.75 + 107. D(H 20,C 8,C 3,C 2) 116.86 -0.000236 0.06 116.92 + 108. D(H 20,C 8,C 7,C 6) 119.88 -0.001503 0.51 120.38 + 109. D(C 7,C 8,C 3,H 15) 125.29 0.001634 -0.18 125.11 + 110. D(C 7,C 8,C 3,C 4) 2.82 -0.001893 1.65 4.47 + 111. D(C 7,C 8,C 3,C 2) -122.07 -0.001502 1.21 -120.86 + 112. D(H 23,C 9,C 0,H 10) -0.15 0.000583 -0.45 -0.60 + 113. D(H 23,C 9,C 0,C 1) -179.76 -0.000124 -0.27 -180.02 + 114. D(H 22,C 9,C 0,H 10) 179.79 0.000415 -0.18 179.61 + 115. D(H 22,C 9,C 0,C 1) 0.18 -0.000292 0.00 0.19 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.372 %) +Internal coordinates : 0.000 s ( 0.476 %) +B/P matrices and projection : 0.001 s (21.154 %) +Hessian update/contruction : 0.001 s (11.663 %) +Making the step : 0.002 s (50.703 %) +Converting the step to Cartesian: 0.000 s ( 1.716 %) +Storing new data : 0.000 s ( 0.600 %) +Checking convergence : 0.000 s ( 0.517 %) +Final printing : 0.001 s (12.738 %) +Total time : 0.005 s + +Time for energy+gradient : 6.851 s +Time for complete geometry iter : 7.519 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.168658 -0.005393 -0.213680 + C 1.778851 0.273325 -0.750355 + C 0.735720 0.413909 0.357663 + C -0.713258 0.757065 -0.117234 + C -1.252816 -0.332296 -1.004182 + C -2.380763 -1.043032 -0.761816 + C -3.202295 -0.765018 0.431824 + C -2.841695 0.221655 1.283409 + C -1.628755 1.089499 1.105655 + C 3.883696 -1.110043 -0.506561 + H 3.584727 0.764189 0.464099 + H 1.839366 1.214733 -1.348510 + H 1.510589 -0.530933 -1.466310 + H 0.697025 -0.535990 0.935852 + H 1.044422 1.197345 1.086065 + H -0.591004 1.676345 -0.733851 + H -0.685291 -0.579581 -1.918363 + H -2.703866 -1.841579 -1.447883 + H -4.108048 -1.366152 0.608476 + H -3.471505 0.416901 2.169291 + H -1.976849 2.142876 1.036362 + H -1.036161 1.063300 2.047187 + H 3.459000 -1.874913 -1.177657 + H 4.890252 -1.246210 -0.079483 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.987896 -0.010191 -0.403796 + 1 C 6.0000 0 12.011 3.361542 0.516510 -1.417965 + 2 C 6.0000 0 12.011 1.390310 0.782174 0.675885 + 3 C 6.0000 0 12.011 -1.347863 1.430645 -0.221540 + 4 C 6.0000 0 12.011 -2.367479 -0.627949 -1.897628 + 5 C 6.0000 0 12.011 -4.498989 -1.971045 -1.439624 + 6 C 6.0000 0 12.011 -6.051460 -1.445674 0.816030 + 7 C 6.0000 0 12.011 -5.370025 0.418866 2.425292 + 8 C 6.0000 0 12.011 -3.077901 2.058855 2.089386 + 9 C 6.0000 0 12.011 7.339121 -2.097678 -0.957262 + 10 H 1.0000 0 1.008 6.774152 1.444108 0.877020 + 11 H 1.0000 0 1.008 3.475899 2.295512 -2.548314 + 12 H 1.0000 0 1.008 2.854600 -1.003318 -2.770924 + 13 H 1.0000 0 1.008 1.317186 -1.012874 1.768504 + 14 H 1.0000 0 1.008 1.973672 2.262654 2.052365 + 15 H 1.0000 0 1.008 -1.116836 3.167833 -1.386777 + 16 H 1.0000 0 1.008 -1.295013 -1.095249 -3.625182 + 17 H 1.0000 0 1.008 -5.109566 -3.480080 -2.736102 + 18 H 1.0000 0 1.008 -7.763086 -2.581653 1.149853 + 19 H 1.0000 0 1.008 -6.560193 0.787828 4.099366 + 20 H 1.0000 0 1.008 -3.735703 4.049449 1.958441 + 21 H 1.0000 0 1.008 -1.958061 2.009347 3.868622 + 22 H 1.0000 0 1.008 6.536563 -3.543072 -2.225449 + 23 H 1.0000 0 1.008 9.241238 -2.354996 -0.150201 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.515673811800 0.00000000 0.00000000 + C 2 1 0 1.528263760722 112.71060217 0.00000000 + C 3 2 1 1.562952708328 115.63833980 177.74518845 + C 4 3 2 1.504827791365 110.64353800 61.56388329 + C 5 4 3 1.355046081992 124.94132929 121.45323945 + C 6 5 4 1.475460701470 120.62035649 1.08913734 + C 7 6 5 1.352313271019 119.89752999 1.06428206 + C 8 7 6 1.501990001697 124.22081230 0.03320936 + C 1 2 3 1.348076784041 124.06427329 119.70544737 + H 1 2 3 1.106685598795 115.70369101 300.25806373 + H 2 1 3 1.117004542445 107.15252862 121.57677934 + H 2 1 3 1.109678937723 108.47229629 235.80183413 + H 3 2 1 1.112702735959 108.78058129 299.75080613 + H 3 2 1 1.113390451619 110.47507889 55.33412706 + H 4 3 2 1.113659762644 104.34131616 305.53138276 + H 5 4 3 1.104066508472 117.76618687 301.96581087 + H 6 5 4 1.101253986926 120.87263460 181.24852861 + H 7 6 5 1.101343646703 119.00120449 180.64837261 + H 8 7 6 1.104340675595 118.82100378 179.78157650 + H 9 8 7 1.111563742936 107.57997657 120.39314390 + H 9 8 7 1.112804868563 108.43975450 232.29601366 + H 10 1 2 1.102615962201 119.75935333 0.18597595 + H 10 1 2 1.101859245938 120.10532640 179.97676321 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.864208412658 0.00000000 0.00000000 + C 2 1 0 2.887999968161 112.71060217 0.00000000 + C 3 2 1 2.953552579011 115.63833980 177.74518845 + C 4 3 2 2.843712404393 110.64353800 61.56388329 + C 5 4 3 2.560665993807 124.94132929 121.45323945 + C 6 5 4 2.788216647142 120.62035649 1.08913734 + C 7 6 5 2.555501729494 119.89752999 1.06428206 + C 8 7 6 2.838349759095 124.22081230 0.03320936 + C 1 2 3 2.547495929334 124.06427329 119.70544737 + H 1 2 3 2.091332698078 115.70369101 300.25806373 + H 2 1 3 2.110832675566 107.15252862 121.57677934 + H 2 1 3 2.096989288878 108.47229629 235.80183413 + H 3 2 1 2.102703439426 108.78058129 299.75080613 + H 3 2 1 2.104003033683 110.47507889 55.33412706 + H 4 3 2 2.104511957766 104.34131616 305.53138276 + H 5 4 3 2.086383334647 117.76618687 301.96581087 + H 6 5 4 2.081068439179 120.87263460 181.24852861 + H 7 6 5 2.081237871602 119.00120449 180.64837261 + H 8 7 6 2.086901435425 118.82100378 179.78157650 + H 9 8 7 2.100551054545 107.57997657 120.39314390 + H 9 8 7 2.102896442078 108.43975450 232.29601366 + H 10 1 2 2.083642199450 119.75935333 0.18597595 + H 10 1 2 2.082212212951 120.10532640 179.97676321 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4647 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11592 + la=0 lb=0: 1544 shell pairs + la=1 lb=0: 1754 shell pairs + la=1 lb=1: 521 shell pairs + la=2 lb=0: 500 shell pairs + la=2 lb=1: 285 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.55 + MB left = 4086.45 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.964370614419 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.051e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104827 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4368 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6167235942007778 0.00e+00 7.74e-04 7.11e-03 9.77e-03 0.700 0.1 + 2 -388.6171716182749947 -4.48e-04 6.95e-04 6.55e-03 7.47e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6175065606922203 -3.35e-04 5.29e-04 4.92e-03 5.37e-03 0.700 0.1 + 4 -388.6177411214769677 -2.35e-04 1.28e-03 1.19e-02 3.80e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6182910018912366 -5.50e-04 5.04e-05 3.02e-04 2.44e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6182915860762819 -5.84e-07 4.48e-05 3.20e-04 6.91e-05 0.1 + 7 -388.6182914169345963 1.69e-07 2.63e-05 1.86e-04 1.00e-04 0.1 + 8 -388.6182917996098354 -3.83e-07 1.28e-05 1.15e-04 2.53e-05 0.1 + 9 -388.6182917347875332 6.48e-08 9.23e-06 8.02e-05 5.82e-05 0.1 + 10 -388.6182918126635855 -7.79e-08 1.54e-06 1.45e-05 2.18e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61829181677609 Eh -10574.84133 eV + +Components: +Nuclear Repulsion : 484.96437061441924 Eh 13196.55142 eV +Electronic Energy : -873.58266243119533 Eh -23771.39276 eV +One Electron Energy: -1484.14735937233309 Eh -40385.70282 eV +Two Electron Energy: 610.56469694113775 Eh 16614.31006 eV + +Virial components: +Potential Energy : -772.47848065073617 Eh -21020.20811 eV +Kinetic Energy : 383.86018883396014 Eh 10445.36677 eV +Virial Ratio : 2.01239540624744 + +DFT components: +N(Alpha) : 37.000055448051 electrons +N(Beta) : 37.000055448051 electrons +N(Total) : 74.000110896102 electrons +E(X) : -56.309326334793 Eh +E(C) : -2.425004060863 Eh +E(XC) : -58.734330395656 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.7876e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4486e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5357e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4410e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1840e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.2504e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022989855 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641281671461 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000343947 0.000004089 0.000001742 + 2 C : 0.000271314 0.000080451 -0.000157632 + 3 C : 0.000231596 0.000141151 0.000151400 + 4 C : -0.000022537 0.000212657 -0.000034377 + 5 C : -0.000171701 -0.000139277 -0.000347485 + 6 C : -0.000315228 -0.000317210 -0.000255591 + 7 C : -0.000394302 -0.000212650 0.000053928 + 8 C : -0.000359499 0.000039502 0.000282674 + 9 C : -0.000122541 0.000292848 0.000277258 + 10 C : 0.000340370 -0.000201061 -0.000046150 + 11 H : 0.000089142 0.000006462 0.000010107 + 12 H : 0.000084300 0.000061206 -0.000050705 + 13 H : 0.000100204 -0.000009540 -0.000043374 + 14 H : 0.000074888 -0.000024307 0.000066598 + 15 H : 0.000062827 0.000055910 0.000060286 + 16 H : -0.000002539 0.000102595 -0.000044513 + 17 H : -0.000046161 -0.000055948 -0.000142074 + 18 H : -0.000050796 -0.000088695 -0.000072480 + 19 H : -0.000091798 -0.000059438 0.000021181 + 20 H : -0.000081318 0.000011566 0.000090848 + 21 H : -0.000053922 0.000125068 0.000065516 + 22 H : -0.000022927 0.000067415 0.000120314 + 23 H : 0.000080844 -0.000058834 -0.000012773 + 24 H : 0.000055838 -0.000033962 0.000005302 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0013208842 +RMS gradient ... 0.0001556677 +MAX gradient ... 0.0003943019 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005708139 0.003829351 0.004099218 + 2 C : -0.011774469 -0.002234276 0.000619668 + 3 C : 0.008209208 0.002690708 -0.002052420 + 4 C : -0.008308968 0.000085735 -0.005172553 + 5 C : 0.002959385 0.005732053 0.008700038 + 6 C : 0.002732313 -0.003867299 -0.009241270 + 7 C : -0.006274108 0.000142911 0.006768180 + 8 C : 0.005732587 0.002870965 -0.004510241 + 9 C : 0.001106454 -0.000568130 0.004281237 + 10 C : 0.002286510 -0.008755859 -0.004229736 + 11 H : -0.000869678 0.000848420 -0.000008204 + 12 H : 0.003381541 -0.000109110 -0.000951962 + 13 H : 0.001513488 0.000175072 -0.000922801 + 14 H : 0.000052753 -0.000162378 -0.000366617 + 15 H : -0.001349092 -0.000425878 0.001568832 + 16 H : 0.002362230 -0.000142069 0.001493961 + 17 H : -0.001308092 -0.002269080 -0.001169568 + 18 H : -0.000908366 -0.000523298 0.000699614 + 19 H : -0.000301201 -0.000580267 -0.000574044 + 20 H : -0.001126877 -0.000940663 -0.000046393 + 21 H : 0.000014020 -0.001343987 -0.000403252 + 22 H : -0.001047507 0.000340765 -0.000259741 + 23 H : -0.003099038 0.001846536 -0.000426142 + 24 H : 0.000308769 0.003359778 0.002104195 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0009466882 -0.0003919120 0.0006541435 + +Norm of the Cartesian gradient ... 0.0307990947 +RMS gradient ... 0.0036297081 +MAX gradient ... 0.0117744686 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.773 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.2%) +RI-J Coulomb gradient .... 0.148 sec ( 19.1%) +XC gradient .... 0.556 sec ( 71.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.641281671 Eh +Current gradient norm .... 0.030799095 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989472723 +Lowest eigenvalues of augmented Hessian: + -0.001821354 0.010830656 0.011389983 0.015987964 0.016332799 +Length of the computed step .... 0.146259197 +The final length of the internal step .... 0.146259197 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0136387405 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0341918304 RMS(Int)= 0.8267993343 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000930158 +Previously predicted energy change .... -0.003566384 +Actually observed energy change .... -0.004477280 +Ratio of predicted to observed change .... 1.255411776 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0044772801 0.0000050000 NO + RMS gradient 0.0016165344 0.0001000000 NO + MAX gradient 0.0052335866 0.0003000000 NO + RMS step 0.0136387405 0.0020000000 NO + MAX step 0.0440147340 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0094 Max(Angles) 1.78 + Max(Dihed) 2.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5157 0.004315 -0.0094 1.5062 + 2. B(C 2,C 1) 1.5283 -0.001840 0.0067 1.5350 + 3. B(C 3,C 2) 1.5630 0.003643 -0.0071 1.5559 + 4. B(C 4,C 3) 1.5048 -0.002026 0.0067 1.5116 + 5. B(C 5,C 4) 1.3550 0.001827 0.0013 1.3564 + 6. B(C 6,C 5) 1.4755 0.004995 -0.0066 1.4689 + 7. B(C 7,C 6) 1.3523 0.000628 0.0037 1.3560 + 8. B(C 8,C 7) 1.5020 -0.001292 0.0055 1.5074 + 9. B(C 8,C 3) 1.5634 0.000218 0.0059 1.5693 + 10. B(C 9,C 0) 1.3481 0.003209 -0.0017 1.3464 + 11. B(H 10,C 0) 1.1067 0.000252 0.0013 1.1080 + 12. B(H 11,C 1) 1.1170 0.000597 -0.0008 1.1163 + 13. B(H 12,C 1) 1.1097 0.000111 0.0009 1.1106 + 14. B(H 13,C 2) 1.1127 -0.000058 -0.0007 1.1120 + 15. B(H 14,C 2) 1.1134 0.000352 0.0008 1.1142 + 16. B(H 15,C 3) 1.1137 -0.000682 0.0005 1.1142 + 17. B(H 16,C 4) 1.1041 0.000801 -0.0019 1.1022 + 18. B(H 17,C 5) 1.1013 0.000207 0.0006 1.1018 + 19. B(H 18,C 6) 1.1013 0.000471 0.0003 1.1016 + 20. B(H 19,C 7) 1.1043 0.000442 -0.0016 1.1027 + 21. B(H 20,C 8) 1.1116 -0.001243 0.0010 1.1126 + 22. B(H 21,C 8) 1.1128 -0.000791 0.0008 1.1136 + 23. B(H 22,C 9) 1.1026 0.000175 0.0010 1.1036 + 24. B(H 23,C 9) 1.1019 0.000684 -0.0004 1.1014 + 25. A(C 9,C 0,H 10) 120.23 0.003196 -0.93 119.30 + 26. A(C 1,C 0,C 9) 124.06 -0.003903 1.27 125.33 + 27. A(C 1,C 0,H 10) 115.70 0.000711 -0.33 115.37 + 28. A(C 2,C 1,H 12) 111.68 0.001611 -0.87 110.81 + 29. A(C 2,C 1,H 11) 110.35 0.002655 -1.34 109.00 + 30. A(C 0,C 1,H 11) 107.15 -0.002737 1.44 108.60 + 31. A(H 11,C 1,H 12) 106.17 -0.000671 0.19 106.35 + 32. A(C 0,C 1,H 12) 108.47 -0.000985 0.40 108.88 + 33. A(C 0,C 1,C 2) 112.71 -0.000117 0.35 113.06 + 34. A(H 13,C 2,H 14) 105.69 -0.000351 0.32 106.01 + 35. A(C 3,C 2,H 14) 107.54 -0.000767 -0.09 107.45 + 36. A(C 1,C 2,C 3) 115.64 0.000269 0.22 115.86 + 37. A(C 1,C 2,H 14) 110.48 0.001869 -1.26 109.22 + 38. A(C 3,C 2,H 13) 108.24 -0.000291 0.42 108.66 + 39. A(C 1,C 2,H 13) 108.78 -0.000814 0.47 109.25 + 40. A(C 2,C 3,C 4) 110.64 -0.000637 0.43 111.07 + 41. A(C 2,C 3,H 15) 104.34 -0.001967 1.13 105.47 + 42. A(C 8,C 3,H 15) 108.78 0.000532 -0.31 108.46 + 43. A(C 4,C 3,C 8) 113.89 -0.000736 0.14 114.03 + 44. A(C 2,C 3,C 8) 110.60 0.001189 -0.22 110.38 + 45. A(C 4,C 3,H 15) 108.09 0.001549 -1.08 107.01 + 46. A(C 5,C 4,H 16) 117.29 -0.004667 1.39 118.68 + 47. A(C 3,C 4,H 16) 117.77 0.001071 -0.36 117.41 + 48. A(C 3,C 4,C 5) 124.94 0.003600 -1.03 123.91 + 49. A(C 6,C 5,H 17) 118.51 0.000168 -0.02 118.48 + 50. A(C 4,C 5,H 17) 120.87 0.002742 -0.81 120.06 + 51. A(C 4,C 5,C 6) 120.62 -0.002910 0.84 121.46 + 52. A(C 5,C 6,H 18) 119.00 0.000543 -0.10 118.90 + 53. A(C 5,C 6,C 7) 119.90 -0.002559 0.66 120.55 + 54. A(C 7,C 6,H 18) 121.10 0.002017 -0.55 120.55 + 55. A(C 6,C 7,C 8) 124.22 0.003718 -1.16 123.07 + 56. A(C 8,C 7,H 19) 116.96 -0.000415 0.15 117.11 + 57. A(C 6,C 7,H 19) 118.82 -0.003302 1.00 119.82 + 58. A(C 3,C 8,C 7) 116.27 -0.001036 0.49 116.76 + 59. A(H 20,C 8,H 21) 103.99 -0.000189 -0.21 103.78 + 60. A(C 7,C 8,H 21) 108.44 0.000005 -0.34 108.10 + 61. A(C 3,C 8,H 21) 110.18 0.001400 -0.72 109.46 + 62. A(C 7,C 8,H 20) 107.58 0.000062 0.29 107.87 + 63. A(C 3,C 8,H 20) 109.64 -0.000186 0.45 110.09 + 64. A(H 22,C 9,H 23) 120.13 0.005234 -1.78 118.35 + 65. A(C 0,C 9,H 23) 120.11 -0.002919 1.02 121.12 + 66. A(C 0,C 9,H 22) 119.76 -0.002315 0.77 120.53 + 67. D(C 2,C 1,C 0,C 9) 119.71 -0.000115 -0.08 119.63 + 68. D(H 11,C 1,C 0,H 10) 61.83 0.000825 -0.25 61.59 + 69. D(C 2,C 1,C 0,H 10) -59.74 -0.000554 0.24 -59.50 + 70. D(H 11,C 1,C 0,C 9) -118.72 0.001263 -0.57 -119.29 + 71. D(H 12,C 1,C 0,C 9) -4.49 -0.001381 0.51 -3.98 + 72. D(C 3,C 2,C 1,H 11) 58.00 0.001889 -2.52 55.48 + 73. D(H 13,C 2,C 1,H 12) 62.16 -0.000828 -0.22 61.94 + 74. D(C 3,C 2,C 1,C 0) 177.75 0.000170 -1.35 176.40 + 75. D(H 13,C 2,C 1,C 0) -60.25 -0.000656 -0.37 -60.62 + 76. D(H 13,C 2,C 1,H 11) -180.00 0.001062 -1.54 -181.53 + 77. D(C 3,C 2,C 1,H 12) -59.84 -0.000002 -1.21 -61.05 + 78. D(C 4,C 3,C 2,H 14) -174.48 0.001314 -1.27 -175.75 + 79. D(C 8,C 3,C 2,C 1) -171.28 -0.001268 0.61 -170.67 + 80. D(C 4,C 3,C 2,C 1) 61.56 -0.000724 0.28 61.85 + 81. D(C 4,C 3,C 2,H 13) -60.73 0.000380 -0.72 -61.45 + 82. D(C 8,C 3,C 2,H 14) -47.32 0.000769 -0.94 -48.26 + 83. D(C 8,C 3,C 2,H 13) 66.43 -0.000165 -0.40 66.03 + 84. D(C 5,C 4,C 3,H 15) -124.87 -0.000540 -0.63 -125.50 + 85. D(C 5,C 4,C 3,C 8) -3.87 0.000765 -1.77 -5.63 + 86. D(C 5,C 4,C 3,C 2) 121.45 0.001273 -1.62 119.83 + 87. D(H 16,C 4,C 3,C 8) 176.64 0.000318 -1.31 175.33 + 88. D(H 16,C 4,C 3,C 2) -58.03 0.000826 -1.17 -59.21 + 89. D(H 17,C 5,C 4,H 16) 0.74 0.000311 -0.31 0.43 + 90. D(H 17,C 5,C 4,C 3) -178.75 -0.000161 0.13 -178.62 + 91. D(C 6,C 5,C 4,H 16) -179.42 0.000389 -0.05 -179.47 + 92. D(C 6,C 5,C 4,C 3) 1.09 -0.000083 0.40 1.49 + 93. D(H 18,C 6,C 5,H 17) 0.49 -0.000109 0.63 1.12 + 94. D(H 18,C 6,C 5,C 4) -179.35 -0.000190 0.37 -178.98 + 95. D(C 7,C 6,C 5,H 17) -179.09 -0.000188 0.88 -178.21 + 96. D(C 7,C 6,C 5,C 4) 1.06 -0.000268 0.62 1.69 + 97. D(C 8,C 7,C 6,C 5) 0.03 -0.000138 -0.11 -0.07 + 98. D(H 19,C 7,C 6,H 18) 0.21 0.000071 -0.02 0.18 + 99. D(H 19,C 7,C 6,C 5) 179.78 0.000144 -0.28 179.50 + 100. D(C 8,C 7,C 6,H 18) -179.54 -0.000211 0.15 -179.39 + 101. D(H 21,C 8,C 7,C 6) -127.70 -0.000241 -0.43 -128.14 + 102. D(H 20,C 8,C 7,H 19) -59.36 -0.000326 -0.01 -59.37 + 103. D(C 3,C 8,C 7,H 19) 177.30 0.000599 -1.13 176.17 + 104. D(C 3,C 8,C 7,C 6) -2.95 0.000870 -1.30 -4.25 + 105. D(H 20,C 8,C 3,H 15) 2.88 0.001484 -0.54 2.34 + 106. D(H 20,C 8,C 3,C 4) -117.74 -0.000390 1.01 -116.73 + 107. D(H 20,C 8,C 3,C 2) 116.91 0.000071 0.52 117.43 + 108. D(H 20,C 8,C 7,C 6) 120.39 -0.000055 -0.18 120.21 + 109. D(C 7,C 8,C 3,H 15) 125.14 0.000657 0.52 125.66 + 110. D(C 7,C 8,C 3,C 4) 4.52 -0.001218 2.07 6.59 + 111. D(C 7,C 8,C 3,C 2) -120.82 -0.000756 1.58 -119.25 + 112. D(H 23,C 9,C 0,H 10) -0.60 0.000190 -0.16 -0.76 + 113. D(H 23,C 9,C 0,C 1) 179.98 -0.000252 0.18 180.16 + 114. D(H 22,C 9,C 0,H 10) 179.61 0.000177 -0.10 179.51 + 115. D(H 22,C 9,C 0,C 1) 0.19 -0.000265 0.24 0.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.257 %) +Internal coordinates : 0.000 s ( 1.145 %) +B/P matrices and projection : 0.001 s (32.593 %) +Hessian update/contruction : 0.000 s ( 5.410 %) +Making the step : 0.001 s (14.815 %) +Converting the step to Cartesian: 0.000 s ( 1.639 %) +Storing new data : 0.000 s ( 0.494 %) +Checking convergence : 0.000 s ( 0.516 %) +Final printing : 0.002 s (42.088 %) +Total time : 0.004 s + +Time for energy+gradient : 5.209 s +Time for complete geometry iter : 5.851 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.164578 -0.008395 -0.215721 + C 1.782487 0.256435 -0.752811 + C 0.724161 0.392463 0.350612 + C -0.711588 0.753855 -0.127622 + C -1.269865 -0.319813 -1.033322 + C -2.398076 -1.023680 -0.765816 + C -3.196045 -0.763476 0.439762 + C -2.838628 0.218180 1.304335 + C -1.627458 1.092263 1.100782 + C 3.909656 -1.096732 -0.486151 + H 3.566109 0.768004 0.465203 + H 1.807090 1.199006 -1.350285 + H 1.510894 -0.554376 -1.461491 + H 0.677216 -0.554615 0.931534 + H 1.044536 1.179599 1.071182 + H -0.596430 1.673639 -0.745836 + H -0.711048 -0.546603 -1.955884 + H -2.736108 -1.809412 -1.460326 + H -4.095849 -1.371663 0.624111 + H -3.450861 0.408668 2.201519 + H -1.974406 2.147530 1.039014 + H -1.021040 1.066593 2.034393 + H 3.526387 -1.886396 -1.155127 + H 4.914287 -1.221074 -0.052054 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.980186 -0.015864 -0.407654 + 1 C 6.0000 0 12.011 3.368413 0.484593 -1.422606 + 2 C 6.0000 0 12.011 1.368466 0.741648 0.662561 + 3 C 6.0000 0 12.011 -1.344706 1.424580 -0.241171 + 4 C 6.0000 0 12.011 -2.399697 -0.604359 -1.952696 + 5 C 6.0000 0 12.011 -4.531708 -1.934476 -1.447183 + 6 C 6.0000 0 12.011 -6.039651 -1.442761 0.831030 + 7 C 6.0000 0 12.011 -5.364229 0.412301 2.464836 + 8 C 6.0000 0 12.011 -3.075449 2.064078 2.080177 + 9 C 6.0000 0 12.011 7.388180 -2.072522 -0.918691 + 10 H 1.0000 0 1.008 6.738970 1.451318 0.879105 + 11 H 1.0000 0 1.008 3.414905 2.265793 -2.551669 + 12 H 1.0000 0 1.008 2.855176 -1.047618 -2.761818 + 13 H 1.0000 0 1.008 1.279752 -1.048070 1.760344 + 14 H 1.0000 0 1.008 1.973887 2.229118 2.024240 + 15 H 1.0000 0 1.008 -1.127089 3.162719 -1.409426 + 16 H 1.0000 0 1.008 -1.343685 -1.032930 -3.696085 + 17 H 1.0000 0 1.008 -5.170494 -3.419293 -2.759616 + 18 H 1.0000 0 1.008 -7.740032 -2.592068 1.179398 + 19 H 1.0000 0 1.008 -6.521183 0.772271 4.160269 + 20 H 1.0000 0 1.008 -3.731086 4.058244 1.963452 + 21 H 1.0000 0 1.008 -1.929486 2.015568 3.844446 + 22 H 1.0000 0 1.008 6.663906 -3.564773 -2.182873 + 23 H 1.0000 0 1.008 9.286657 -2.307495 -0.098368 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506245607960 0.00000000 0.00000000 + C 2 1 0 1.534959347809 113.07296683 0.00000000 + C 3 2 1 1.555855768347 115.84123571 176.38157321 + C 4 3 2 1.511531842427 111.10141317 61.86396810 + C 5 4 3 1.356410575437 123.89238365 119.86576622 + C 6 5 4 1.468972502259 121.45055687 1.50505677 + C 7 6 5 1.356054279239 120.55054587 1.67639260 + C 8 7 6 1.507444107245 123.05409904 359.92453374 + C 1 2 3 1.346384224568 125.32972772 119.61801956 + H 1 2 3 1.108007117283 115.36931222 300.50101845 + H 2 1 3 1.116252837347 108.60837278 121.08622824 + H 2 1 3 1.110587661802 108.87862400 236.41017758 + H 3 2 1 1.112038857203 109.21790047 299.38556288 + H 3 2 1 1.114200527231 109.22338967 54.92000469 + H 4 3 2 1.114204628427 105.48102421 306.28556804 + H 5 4 3 1.102193611420 117.41521887 300.80696710 + H 6 5 4 1.101809041253 120.06127266 181.38666380 + H 7 6 5 1.101599516273 118.89805857 181.00955394 + H 8 7 6 1.102748853537 119.83019214 179.50801602 + H 9 8 7 1.112554541731 107.87411957 120.23102204 + H 9 8 7 1.113566716475 108.11738943 231.87827850 + H 10 1 2 1.103628051988 120.52737902 0.42360516 + H 10 1 2 1.101446234340 121.12070499 180.15957144 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846391689467 0.00000000 0.00000000 + C 2 1 0 2.900652794061 113.07296683 0.00000000 + C 3 2 1 2.940141306057 115.84123571 176.38157321 + C 4 3 2 2.856381224889 111.10141317 61.86396810 + C 5 4 3 2.563244512731 123.89238365 119.86576622 + C 6 5 4 2.775955727531 121.45055687 1.50505677 + C 7 6 5 2.562571210493 120.55054587 1.67639260 + C 8 7 6 2.848656524886 123.05409904 359.92453374 + C 1 2 3 2.544297455465 125.32972772 119.61801956 + H 1 2 3 2.093830006100 115.36931222 300.50101845 + H 2 1 3 2.109412158798 108.60837278 121.08622824 + H 2 1 3 2.098706528518 108.87862400 236.41017758 + H 3 2 1 2.101448890392 109.21790047 299.38556288 + H 3 2 1 2.105533854737 109.22338967 54.92000469 + H 4 3 2 2.105541604874 105.48102421 306.28556804 + H 5 4 3 2.082844072142 117.41521887 300.80696710 + H 6 5 4 2.082117339846 120.06127266 181.38666380 + H 7 6 5 2.081721395017 118.89805857 181.00955394 + H 8 7 6 2.083893327681 119.83019214 179.50801602 + H 9 8 7 2.102423392922 107.87411957 120.23102204 + H 9 8 7 2.104336125989 108.11738943 231.87827850 + H 10 1 2 2.085554771970 120.52737902 0.42360516 + H 10 1 2 2.081431734141 121.12070499 180.15957144 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4646 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11588 + la=0 lb=0: 1546 shell pairs + la=1 lb=0: 1754 shell pairs + la=1 lb=1: 519 shell pairs + la=2 lb=0: 500 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.55 + MB left = 4086.45 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.540202865359 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.138e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104839 +Total number of batches ... 1651 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4368 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6182799612003578 0.00e+00 4.48e-04 3.03e-03 9.62e-03 0.700 0.1 + 2 -388.6186127213275654 -3.33e-04 4.12e-04 2.91e-03 7.35e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6188667660919123 -2.54e-04 3.19e-04 2.17e-03 5.30e-03 0.700 0.1 + 4 -388.6190462636183724 -1.79e-04 7.85e-04 5.39e-03 3.75e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6194686361488380 -4.22e-04 3.16e-05 1.62e-04 1.14e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6194689388572101 -3.03e-07 2.93e-05 2.22e-04 3.68e-05 0.1 + 7 -388.6194689552326622 -1.64e-08 1.37e-05 1.28e-04 5.87e-05 0.1 + 8 -388.6194690228094828 -6.76e-08 1.08e-05 1.11e-04 4.65e-05 0.1 + 9 -388.6194690053997078 1.74e-08 6.46e-06 6.74e-05 5.59e-05 0.1 + 10 -388.6194690364829398 -3.11e-08 3.43e-06 1.69e-05 3.90e-06 0.1 + 11 -388.6194690374069864 -9.24e-10 1.70e-06 1.33e-05 9.94e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61946903296456 Eh -10574.87337 eV + +Components: +Nuclear Repulsion : 484.54020286535928 Eh 13185.00923 eV +Electronic Energy : -873.15967189832384 Eh -23759.88260 eV +One Electron Energy: -1483.29600564982229 Eh -40362.53631 eV +Two Electron Energy: 610.13633375149846 Eh 16602.65370 eV + +Virial components: +Potential Energy : -772.46081812538546 Eh -21019.72748 eV +Kinetic Energy : 383.84134909242096 Eh 10444.85411 eV +Virial Ratio : 2.01244816367971 + +DFT components: +N(Alpha) : 37.000065568107 electrons +N(Beta) : 37.000065568107 electrons +N(Total) : 74.000131136214 electrons +E(X) : -56.305426020783 Eh +E(C) : -2.424533950518 Eh +E(XC) : -58.729959971300 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.2405e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3302e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6956e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1394e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.9433e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8622e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022965180 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.642434213105 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000342030 0.000004470 0.000001822 + 2 C : 0.000269887 0.000077164 -0.000155901 + 3 C : 0.000235314 0.000135603 0.000149132 + 4 C : -0.000021345 0.000212057 -0.000037421 + 5 C : -0.000173151 -0.000135357 -0.000356653 + 6 C : -0.000318690 -0.000312088 -0.000255757 + 7 C : -0.000395432 -0.000213615 0.000056488 + 8 C : -0.000359168 0.000038457 0.000289990 + 9 C : -0.000120159 0.000292998 0.000277231 + 10 C : 0.000341811 -0.000196610 -0.000041867 + 11 H : 0.000089193 0.000006376 0.000009681 + 12 H : 0.000084762 0.000059714 -0.000050844 + 13 H : 0.000099565 -0.000011320 -0.000042948 + 14 H : 0.000075585 -0.000027407 0.000066471 + 15 H : 0.000063152 0.000053793 0.000058804 + 16 H : -0.000002982 0.000102415 -0.000045474 + 17 H : -0.000045968 -0.000053465 -0.000143962 + 18 H : -0.000051958 -0.000087420 -0.000072934 + 19 H : -0.000091270 -0.000060041 0.000021983 + 20 H : -0.000080153 0.000011030 0.000092148 + 21 H : -0.000053359 0.000125901 0.000066118 + 22 H : -0.000022504 0.000067755 0.000119869 + 23 H : 0.000078945 -0.000057305 -0.000011695 + 24 H : 0.000055896 -0.000033104 0.000005719 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013226159 +RMS gradient ... 0.0001558718 +MAX gradient ... 0.0003954323 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001038689 0.000472502 0.000024765 + 2 C : -0.002431665 0.000476170 0.001777844 + 3 C : 0.002660611 0.000346374 -0.001376550 + 4 C : -0.002413574 0.000385395 -0.002908531 + 5 C : 0.003490892 0.002718618 0.000818829 + 6 C : -0.000675728 -0.002189323 -0.003110907 + 7 C : -0.003300605 -0.002564831 0.000474873 + 8 C : 0.000655180 0.003371856 0.002379852 + 9 C : 0.000939163 0.000822319 0.002643529 + 10 C : 0.002338353 -0.003858642 -0.001165793 + 11 H : -0.000539998 0.000840099 0.000356384 + 12 H : 0.000947941 0.000094092 -0.000441694 + 13 H : 0.000577877 -0.000174112 -0.000352208 + 14 H : 0.000039739 0.000036544 -0.000284150 + 15 H : -0.000423848 0.000408795 0.000626127 + 16 H : 0.000628769 -0.000434726 0.000190472 + 17 H : -0.000640547 -0.001014586 -0.000095138 + 18 H : -0.000193021 -0.000396677 0.000155423 + 19 H : -0.000400551 -0.000204158 -0.000184628 + 20 H : -0.000323972 -0.000396438 -0.000253976 + 21 H : 0.000015402 -0.000657182 0.000368052 + 22 H : -0.000654669 0.000034350 -0.000051305 + 23 H : -0.001565675 0.000559354 -0.000369994 + 24 H : 0.000231237 0.001324207 0.000778724 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0008412075 -0.0003221730 0.0006453630 + +Norm of the Cartesian gradient ... 0.0121421351 +RMS gradient ... 0.0014309643 +MAX gradient ... 0.0038586417 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.800 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.7%) +RI-J Coulomb gradient .... 0.214 sec ( 26.7%) +XC gradient .... 0.506 sec ( 63.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.642434213 Eh +Current gradient norm .... 0.012142135 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.992959715 +Lowest eigenvalues of augmented Hessian: + -0.000435280 0.010754261 0.011389345 0.014513273 0.016135308 +Length of the computed step .... 0.119292390 +The final length of the internal step .... 0.119292390 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0111240727 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0271275536 RMS(Int)= 0.0111206156 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000220737 +Previously predicted energy change .... -0.000930158 +Actually observed energy change .... -0.001152542 +Ratio of predicted to observed change .... 1.239081588 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011525416 0.0000050000 NO + RMS gradient 0.0008938265 0.0001000000 NO + MAX gradient 0.0040430312 0.0003000000 NO + RMS step 0.0111240727 0.0020000000 NO + MAX step 0.0342313918 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0052 Max(Angles) 0.94 + Max(Dihed) 1.96 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5062 0.001364 -0.0041 1.5021 + 2. B(C 2,C 1) 1.5350 0.000003 0.0023 1.5373 + 3. B(C 3,C 2) 1.5559 0.002399 -0.0052 1.5506 + 4. B(C 4,C 3) 1.5115 0.000258 0.0020 1.5135 + 5. B(C 5,C 4) 1.3564 0.003329 -0.0017 1.3547 + 6. B(C 6,C 5) 1.4690 0.003015 -0.0050 1.4640 + 7. B(C 7,C 6) 1.3561 0.004043 -0.0015 1.3545 + 8. B(C 8,C 7) 1.5074 0.001278 0.0000 1.5075 + 9. B(C 8,C 3) 1.5692 0.003081 -0.0017 1.5675 + 10. B(C 9,C 0) 1.3464 0.002317 -0.0019 1.3445 + 11. B(H 10,C 0) 1.1080 0.000607 -0.0003 1.1077 + 12. B(H 11,C 1) 1.1163 0.000333 -0.0006 1.1157 + 13. B(H 12,C 1) 1.1106 0.000218 -0.0000 1.1106 + 14. B(H 13,C 2) 1.1120 -0.000185 0.0000 1.1120 + 15. B(H 14,C 2) 1.1142 0.000571 -0.0004 1.1138 + 16. B(H 15,C 3) 1.1142 -0.000397 0.0006 1.1148 + 17. B(H 16,C 4) 1.1022 -0.000039 -0.0003 1.1019 + 18. B(H 17,C 5) 1.1018 0.000241 0.0000 1.1018 + 19. B(H 18,C 6) 1.1016 0.000407 -0.0003 1.1013 + 20. B(H 19,C 7) 1.1027 -0.000093 -0.0002 1.1026 + 21. B(H 20,C 8) 1.1126 -0.000640 0.0008 1.1134 + 22. B(H 21,C 8) 1.1136 -0.000405 0.0006 1.1142 + 23. B(H 22,C 9) 1.1036 0.000371 -0.0000 1.1036 + 24. B(H 23,C 9) 1.1014 0.000369 -0.0003 1.1011 + 25. A(C 9,C 0,H 10) 119.30 0.001060 -0.45 118.85 + 26. A(C 1,C 0,C 9) 125.33 -0.000314 0.39 125.72 + 27. A(C 1,C 0,H 10) 115.37 -0.000744 0.05 115.42 + 28. A(C 2,C 1,H 12) 110.78 0.000274 -0.31 110.47 + 29. A(C 2,C 1,H 11) 108.97 0.000497 -0.61 108.37 + 30. A(C 0,C 1,H 11) 108.61 -0.000933 0.60 109.21 + 31. A(H 11,C 1,H 12) 106.28 -0.000074 0.08 106.36 + 32. A(C 0,C 1,H 12) 108.88 -0.000964 0.37 109.25 + 33. A(C 0,C 1,C 2) 113.07 0.001106 -0.09 112.98 + 34. A(H 13,C 2,H 14) 106.02 0.000240 0.07 106.09 + 35. A(C 3,C 2,H 14) 107.46 -0.000877 0.12 107.58 + 36. A(C 1,C 2,C 3) 115.84 0.001719 -0.21 115.63 + 37. A(C 1,C 2,H 14) 109.22 0.000083 -0.46 108.76 + 38. A(C 3,C 2,H 13) 108.63 -0.000630 0.27 108.90 + 39. A(C 1,C 2,H 13) 109.22 -0.000643 0.25 109.47 + 40. A(C 2,C 3,C 4) 111.10 0.000164 0.11 111.21 + 41. A(C 2,C 3,H 15) 105.48 -0.000707 0.57 106.05 + 42. A(C 8,C 3,H 15) 108.46 0.000521 -0.25 108.21 + 43. A(C 4,C 3,C 8) 114.00 -0.000066 0.02 114.02 + 44. A(C 2,C 3,C 8) 110.37 -0.000049 -0.00 110.37 + 45. A(C 4,C 3,H 15) 106.98 0.000103 -0.42 106.56 + 46. A(C 5,C 4,H 16) 118.69 -0.001624 0.66 119.34 + 47. A(C 3,C 4,H 16) 117.42 0.000814 -0.27 117.15 + 48. A(C 3,C 4,C 5) 123.89 0.000813 -0.39 123.50 + 49. A(C 6,C 5,H 17) 118.49 -0.000150 0.04 118.53 + 50. A(C 4,C 5,H 17) 120.06 0.000539 -0.30 119.77 + 51. A(C 4,C 5,C 6) 121.45 -0.000390 0.26 121.71 + 52. A(C 5,C 6,H 18) 118.90 0.000236 -0.04 118.86 + 53. A(C 5,C 6,C 7) 120.55 -0.000834 0.26 120.81 + 54. A(C 7,C 6,H 18) 120.55 0.000599 -0.22 120.33 + 55. A(C 6,C 7,C 8) 123.05 0.000294 -0.38 122.68 + 56. A(C 8,C 7,H 19) 117.11 0.000420 -0.03 117.08 + 57. A(C 6,C 7,H 19) 119.83 -0.000713 0.41 120.24 + 58. A(C 3,C 8,C 7) 116.72 0.000242 0.13 116.85 + 59. A(H 20,C 8,H 21) 103.78 -0.000030 -0.10 103.68 + 60. A(C 7,C 8,H 21) 108.12 -0.000447 -0.07 108.04 + 61. A(C 3,C 8,H 21) 109.48 0.000589 -0.40 109.08 + 62. A(C 7,C 8,H 20) 107.87 -0.000514 0.28 108.16 + 63. A(C 3,C 8,H 20) 110.07 0.000111 0.15 110.21 + 64. A(H 22,C 9,H 23) 118.35 0.002195 -0.94 117.41 + 65. A(C 0,C 9,H 23) 121.12 -0.000935 0.47 121.59 + 66. A(C 0,C 9,H 22) 120.53 -0.001260 0.47 121.00 + 67. D(C 2,C 1,C 0,C 9) 119.62 -0.000120 -0.07 119.55 + 68. D(H 11,C 1,C 0,H 10) 61.59 0.000421 -0.30 61.29 + 69. D(C 2,C 1,C 0,H 10) -59.50 -0.000275 0.08 -59.42 + 70. D(H 11,C 1,C 0,C 9) -119.30 0.000575 -0.45 -119.74 + 71. D(H 12,C 1,C 0,C 9) -3.97 -0.000528 0.13 -3.84 + 72. D(C 3,C 2,C 1,H 11) 55.50 0.000393 -1.56 53.95 + 73. D(H 13,C 2,C 1,H 12) 61.92 -0.000071 -0.69 61.23 + 74. D(C 3,C 2,C 1,C 0) 176.38 0.000284 -1.28 175.11 + 75. D(H 13,C 2,C 1,C 0) -60.61 0.000184 -0.87 -61.48 + 76. D(H 13,C 2,C 1,H 11) 178.51 0.000294 -1.15 177.36 + 77. D(C 3,C 2,C 1,H 12) -61.08 0.000029 -1.10 -62.18 + 78. D(C 4,C 3,C 2,H 14) -175.74 0.000478 -1.02 -176.76 + 79. D(C 8,C 3,C 2,C 1) -170.67 -0.000120 -0.24 -170.91 + 80. D(C 4,C 3,C 2,C 1) 61.86 -0.000120 -0.35 61.51 + 81. D(C 4,C 3,C 2,H 13) -61.45 -0.000003 -0.74 -62.19 + 82. D(C 8,C 3,C 2,H 14) -48.27 0.000478 -0.91 -49.18 + 83. D(C 8,C 3,C 2,H 13) 66.02 -0.000004 -0.63 65.38 + 84. D(C 5,C 4,C 3,H 15) -125.49 -0.000224 -0.99 -126.48 + 85. D(C 5,C 4,C 3,C 8) -5.60 0.000458 -1.59 -7.18 + 86. D(C 5,C 4,C 3,C 2) 119.87 0.000474 -1.48 118.39 + 87. D(H 16,C 4,C 3,C 8) 175.34 0.000355 -1.51 173.84 + 88. D(H 16,C 4,C 3,C 2) -59.19 0.000370 -1.40 -60.59 + 89. D(H 17,C 5,C 4,H 16) 0.43 0.000097 -0.12 0.31 + 90. D(H 17,C 5,C 4,C 3) -178.61 -0.000030 -0.04 -178.65 + 91. D(C 6,C 5,C 4,H 16) -179.45 0.000050 0.10 -179.35 + 92. D(C 6,C 5,C 4,C 3) 1.51 -0.000077 0.19 1.69 + 93. D(H 18,C 6,C 5,H 17) 1.13 -0.000158 0.78 1.90 + 94. D(H 18,C 6,C 5,C 4) -178.99 -0.000110 0.56 -178.43 + 95. D(C 7,C 6,C 5,H 17) -178.21 -0.000239 1.02 -177.18 + 96. D(C 7,C 6,C 5,C 4) 1.68 -0.000191 0.81 2.48 + 97. D(C 8,C 7,C 6,C 5) -0.08 0.000048 -0.25 -0.33 + 98. D(H 19,C 7,C 6,H 18) 0.19 0.000093 -0.06 0.13 + 99. D(H 19,C 7,C 6,C 5) 179.51 0.000172 -0.31 179.19 + 100. D(C 8,C 7,C 6,H 18) -179.40 -0.000031 0.00 -179.40 + 101. D(H 21,C 8,C 7,C 6) -128.12 -0.000235 -0.69 -128.81 + 102. D(H 20,C 8,C 7,H 19) -59.36 0.000143 -0.62 -59.99 + 103. D(C 3,C 8,C 7,H 19) 176.17 0.000244 -1.13 175.04 + 104. D(C 3,C 8,C 7,C 6) -4.24 0.000360 -1.19 -5.43 + 105. D(H 20,C 8,C 3,H 15) 2.34 0.000302 0.67 3.01 + 106. D(H 20,C 8,C 3,C 4) -116.71 -0.000148 1.37 -115.35 + 107. D(H 20,C 8,C 3,C 2) 117.44 -0.000276 1.20 118.64 + 108. D(H 20,C 8,C 7,C 6) 120.23 0.000260 -0.68 119.55 + 109. D(C 7,C 8,C 3,H 15) 125.69 -0.000116 1.26 126.95 + 110. D(C 7,C 8,C 3,C 4) 6.63 -0.000566 1.96 8.59 + 111. D(C 7,C 8,C 3,C 2) -119.22 -0.000694 1.80 -117.42 + 112. D(H 23,C 9,C 0,H 10) -0.76 -0.000015 0.07 -0.69 + 113. D(H 23,C 9,C 0,C 1) -179.84 -0.000160 0.22 -179.62 + 114. D(H 22,C 9,C 0,H 10) 179.51 -0.000004 0.06 179.57 + 115. D(H 22,C 9,C 0,C 1) 0.42 -0.000149 0.21 0.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.350 %) +Internal coordinates : 0.000 s ( 0.350 %) +B/P matrices and projection : 0.001 s (19.577 %) +Hessian update/contruction : 0.000 s ( 4.864 %) +Making the step : 0.001 s (14.591 %) +Converting the step to Cartesian: 0.000 s ( 1.452 %) +Storing new data : 0.000 s ( 0.402 %) +Checking convergence : 0.000 s ( 0.437 %) +Final printing : 0.003 s (57.978 %) +Total time : 0.006 s + +Time for energy+gradient : 5.263 s +Time for complete geometry iter : 5.923 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.154369 -0.010415 -0.217698 + C 1.774304 0.239901 -0.755473 + C 0.715892 0.382569 0.350236 + C -0.709354 0.759610 -0.130299 + C -1.276314 -0.300496 -1.049718 + C -2.397025 -1.009003 -0.771763 + C -3.175875 -0.770543 0.444793 + C -2.824308 0.208114 1.312903 + C -1.626608 1.097188 1.095013 + C 3.910558 -1.093228 -0.469487 + H 3.552131 0.774483 0.455217 + H 1.780417 1.177815 -1.359654 + H 1.499085 -0.579321 -1.452974 + H 0.660895 -0.561906 0.934695 + H 1.048745 1.169036 1.065186 + H -0.593379 1.683121 -0.743819 + H -0.725730 -0.504324 -1.982207 + H -2.743401 -1.783116 -1.475156 + H -4.064912 -1.391509 0.637092 + H -3.425081 0.388344 2.219667 + H -1.982776 2.150083 1.030315 + H -1.012648 1.083360 2.024634 + H 3.546470 -1.899828 -1.128830 + H 4.914548 -1.209933 -0.032672 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.960893 -0.019682 -0.411390 + 1 C 6.0000 0 12.011 3.352948 0.453346 -1.427637 + 2 C 6.0000 0 12.011 1.352840 0.722950 0.661849 + 3 C 6.0000 0 12.011 -1.340485 1.435456 -0.246230 + 4 C 6.0000 0 12.011 -2.411884 -0.567854 -1.983680 + 5 C 6.0000 0 12.011 -4.529721 -1.906739 -1.458420 + 6 C 6.0000 0 12.011 -6.001534 -1.456116 0.840537 + 7 C 6.0000 0 12.011 -5.337169 0.393278 2.481028 + 8 C 6.0000 0 12.011 -3.073843 2.073384 2.069274 + 9 C 6.0000 0 12.011 7.389884 -2.065901 -0.887202 + 10 H 1.0000 0 1.008 6.712554 1.463561 0.860235 + 11 H 1.0000 0 1.008 3.364500 2.225748 -2.569373 + 12 H 1.0000 0 1.008 2.832860 -1.094759 -2.745722 + 13 H 1.0000 0 1.008 1.248910 -1.061848 1.766317 + 14 H 1.0000 0 1.008 1.981841 2.209158 2.012910 + 15 H 1.0000 0 1.008 -1.121323 3.180637 -1.405615 + 16 H 1.0000 0 1.008 -1.371430 -0.953035 -3.745828 + 17 H 1.0000 0 1.008 -5.184276 -3.369602 -2.787641 + 18 H 1.0000 0 1.008 -7.681570 -2.629572 1.203929 + 19 H 1.0000 0 1.008 -6.472464 0.733865 4.194562 + 20 H 1.0000 0 1.008 -3.746905 4.063068 1.947013 + 21 H 1.0000 0 1.008 -1.913628 2.047254 3.826003 + 22 H 1.0000 0 1.008 6.701857 -3.590154 -2.133179 + 23 H 1.0000 0 1.008 9.287150 -2.286441 -0.061741 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502144870457 0.00000000 0.00000000 + C 2 1 0 1.537263971060 112.98633731 0.00000000 + C 3 2 1 1.550612923940 115.62649692 175.10843363 + C 4 3 2 1.513472727845 111.23933549 61.52196046 + C 5 4 3 1.354708246769 123.47619851 118.40268999 + C 6 5 4 1.464061983149 121.69507444 1.70722891 + C 7 6 5 1.354616226171 120.80512077 2.48323982 + C 8 7 6 1.507452961291 122.66117024 359.67394207 + C 1 2 3 1.344508352544 125.72387026 119.55612143 + H 1 2 3 1.107743340984 115.42277098 300.58936504 + H 2 1 3 1.115686315735 109.20350927 120.68919737 + H 2 1 3 1.110574976457 109.24450042 236.61291203 + H 3 2 1 1.112046985200 109.46654261 298.51711399 + H 3 2 1 1.113766917671 108.75287452 54.01111948 + H 4 3 2 1.114777366397 106.04355498 306.06555821 + H 5 4 3 1.101918487493 117.15964917 299.41954185 + H 6 5 4 1.101812061113 119.77080780 181.35966331 + H 7 6 5 1.101346809246 118.86061541 181.56596719 + H 8 7 6 1.102556125380 120.24715904 179.19922738 + H 9 8 7 1.113387087751 108.17839215 119.55862990 + H 9 8 7 1.114150953598 108.05333960 231.20309953 + H 10 1 2 1.103583285992 120.99504860 0.63659283 + H 10 1 2 1.101100794487 121.59371304 180.37902606 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.838642418639 0.00000000 0.00000000 + C 2 1 0 2.905007900848 112.98633731 0.00000000 + C 3 2 1 2.930233765965 115.62649692 175.10843363 + C 4 3 2 2.860048966786 111.23933549 61.52196046 + C 5 4 3 2.560027577758 123.47619851 118.40268999 + C 6 5 4 2.766676191238 121.69507444 1.70722891 + C 7 6 5 2.559853684028 120.80512077 2.48323982 + C 8 7 6 2.848673256608 122.66117024 359.67394207 + C 1 2 3 2.540752571077 125.72387026 119.55612143 + H 1 2 3 2.093331541135 115.42277098 300.58936504 + H 2 1 3 2.108341588103 109.20350927 120.68919737 + H 2 1 3 2.098682556690 109.24450042 236.61291203 + H 3 2 1 2.101464250082 109.46654261 298.51711399 + H 3 2 1 2.104714451419 108.75287452 54.01111948 + H 4 3 2 2.106623922784 106.04355498 306.06555821 + H 5 4 3 2.082324163267 117.15964917 299.41954185 + H 6 5 4 2.082123046555 119.77080780 181.35966331 + H 7 6 5 2.081243847943 118.86061541 181.56596719 + H 8 7 6 2.083529124245 120.24715904 179.19922738 + H 9 8 7 2.103996676893 108.17839215 119.55862990 + H 9 8 7 2.105440174148 108.05333960 231.20309953 + H 10 1 2 2.085470176497 120.99504860 0.63659283 + H 10 1 2 2.080778947424 121.59371304 180.37902606 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4654 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11598 + la=0 lb=0: 1547 shell pairs + la=1 lb=0: 1756 shell pairs + la=1 lb=1: 522 shell pairs + la=2 lb=0: 500 shell pairs + la=2 lb=1: 286 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.56 + MB left = 4086.44 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.154572021522 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.131e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104831 +Total number of batches ... 1652 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4368 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6189929669596381 0.00e+00 3.13e-04 1.69e-03 6.41e-03 0.700 0.2 + 2 -388.6191951351609646 -2.02e-04 2.94e-04 1.63e-03 5.04e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6193523596882073 -1.57e-04 2.33e-04 1.29e-03 3.70e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6194642125618088 -1.12e-04 5.77e-04 3.18e-03 2.65e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -388.6197273614979508 -2.63e-04 4.95e-05 3.03e-04 7.03e-05 0.1 + 6 -388.6197276102192859 -2.49e-07 1.83e-05 1.26e-04 3.48e-05 0.1 + 7 -388.6197276166170127 -6.40e-09 1.19e-05 9.47e-05 5.41e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61972765575371 Eh -10574.88041 eV + +Components: +Nuclear Repulsion : 485.15457202152237 Eh 13201.72707 eV +Electronic Energy : -873.77429967727608 Eh -23776.60747 eV +One Electron Energy: -1484.51637893714314 Eh -40395.74435 eV +Two Electron Energy: 610.74207925986707 Eh 16619.13688 eV + +Virial components: +Potential Energy : -772.49291977082657 Eh -21020.60101 eV +Kinetic Energy : 383.87319211507287 Eh 10445.72061 eV +Virial Ratio : 2.01236485286854 + +DFT components: +N(Alpha) : 37.000063906594 electrons +N(Beta) : 37.000063906594 electrons +N(Total) : 74.000127813188 electrons +E(X) : -56.312904362187 Eh +E(C) : -2.425151448272 Eh +E(XC) : -58.738055810459 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.3977e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4743e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1918e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6530e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4115e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1501e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023008400 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.642736055516 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000342881 0.000004408 0.000001482 + 2 C : 0.000270496 0.000073142 -0.000156637 + 3 C : 0.000239126 0.000133775 0.000148971 + 4 C : -0.000021962 0.000214069 -0.000038311 + 5 C : -0.000175070 -0.000129056 -0.000361047 + 6 C : -0.000322926 -0.000309409 -0.000256744 + 7 C : -0.000396332 -0.000216974 0.000058306 + 8 C : -0.000359656 0.000035303 0.000293642 + 9 C : -0.000121187 0.000294087 0.000276984 + 10 C : 0.000343541 -0.000195251 -0.000039147 + 11 H : 0.000089600 0.000006430 0.000009259 + 12 H : 0.000085584 0.000058313 -0.000051403 + 13 H : 0.000099741 -0.000013234 -0.000042937 + 14 H : 0.000076750 -0.000028795 0.000066921 + 15 H : 0.000064047 0.000053127 0.000058629 + 16 H : -0.000003287 0.000103217 -0.000045241 + 17 H : -0.000045949 -0.000050404 -0.000145812 + 18 H : -0.000053023 -0.000086843 -0.000073809 + 19 H : -0.000090657 -0.000061432 0.000022737 + 20 H : -0.000079802 0.000009912 0.000093446 + 21 H : -0.000053668 0.000126499 0.000066130 + 22 H : -0.000022637 0.000068673 0.000119428 + 23 H : 0.000078286 -0.000056826 -0.000010923 + 24 H : 0.000056103 -0.000032731 0.000006077 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0013277390 +RMS gradient ... 0.0001564755 +MAX gradient ... 0.0003963317 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000370607 -0.000961508 -0.001017428 + 2 C : 0.000851729 0.001126328 0.001443484 + 3 C : 0.000024511 -0.000056514 -0.000635978 + 4 C : 0.000115044 -0.000008057 -0.001206530 + 5 C : 0.001630411 0.000632812 -0.000794730 + 6 C : -0.001065099 -0.000238478 0.000227155 + 7 C : -0.000460978 -0.001748016 -0.001363771 + 8 C : -0.000963169 0.001699069 0.002185134 + 9 C : 0.000494824 0.000294825 0.000975264 + 10 C : 0.001115368 -0.000733141 0.000120380 + 11 H : -0.000286984 0.000399519 0.000218954 + 12 H : -0.000022928 -0.000003349 -0.000108824 + 13 H : 0.000018838 -0.000134432 -0.000115526 + 14 H : 0.000069776 0.000054369 -0.000039834 + 15 H : -0.000071823 0.000301907 0.000011574 + 16 H : -0.000333547 -0.000219683 -0.000327973 + 17 H : -0.000115123 -0.000434988 0.000115532 + 18 H : 0.000095029 -0.000154882 -0.000032627 + 19 H : -0.000202235 0.000055988 -0.000053948 + 20 H : -0.000072938 -0.000055976 -0.000143321 + 21 H : 0.000278782 -0.000122326 0.000512109 + 22 H : -0.000208480 -0.000209473 0.000047672 + 23 H : -0.000547897 0.000180075 -0.000134155 + 24 H : 0.000027497 0.000335932 0.000117384 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0007424317 -0.0002473486 0.0005637696 + +Norm of the Cartesian gradient ... 0.0056335416 +RMS gradient ... 0.0006639192 +MAX gradient ... 0.0021851339 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.682 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.7%) +RI-J Coulomb gradient .... 0.141 sec ( 20.7%) +XC gradient .... 0.470 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.642736056 Eh +Current gradient norm .... 0.005633542 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.985014927 +Lowest eigenvalues of augmented Hessian: + -0.000288275 0.007629327 0.011261436 0.011457795 0.016194866 +Length of the computed step .... 0.175092887 +The final length of the internal step .... 0.175092887 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0163274959 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0412245619 RMS(Int)= 0.0163214048 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000148556 +Previously predicted energy change .... -0.000220737 +Actually observed energy change .... -0.000301842 +Ratio of predicted to observed change .... 1.367429218 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003018424 0.0000050000 NO + RMS gradient 0.0004395956 0.0001000000 NO + MAX gradient 0.0022836338 0.0003000000 NO + RMS step 0.0163274959 0.0020000000 NO + MAX step 0.0508027427 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0037 Max(Angles) 0.71 + Max(Dihed) 2.91 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5021 -0.000174 -0.0019 1.5002 + 2. B(C 2,C 1) 1.5373 0.000147 0.0014 1.5386 + 3. B(C 3,C 2) 1.5506 0.000577 -0.0037 1.5469 + 4. B(C 4,C 3) 1.5135 0.000282 0.0010 1.5145 + 5. B(C 5,C 4) 1.3547 0.001482 -0.0020 1.3527 + 6. B(C 6,C 5) 1.4641 0.000407 -0.0031 1.4610 + 7. B(C 7,C 6) 1.3546 0.002284 -0.0024 1.3522 + 8. B(C 8,C 7) 1.5075 0.001049 -0.0014 1.5061 + 9. B(C 8,C 3) 1.5674 0.001928 -0.0036 1.5638 + 10. B(C 9,C 0) 1.3445 0.000501 -0.0014 1.3432 + 11. B(H 10,C 0) 1.1077 0.000309 -0.0006 1.1072 + 12. B(H 11,C 1) 1.1157 0.000052 -0.0004 1.1153 + 13. B(H 12,C 1) 1.1106 0.000174 -0.0004 1.1102 + 14. B(H 13,C 2) 1.1120 -0.000074 0.0001 1.1121 + 15. B(H 14,C 2) 1.1138 0.000199 -0.0005 1.1133 + 16. B(H 15,C 3) 1.1148 -0.000034 0.0003 1.1151 + 17. B(H 16,C 4) 1.1019 -0.000077 -0.0001 1.1018 + 18. B(H 17,C 5) 1.1018 0.000097 -0.0001 1.1017 + 19. B(H 18,C 6) 1.1013 0.000121 -0.0002 1.1011 + 20. B(H 19,C 7) 1.1026 -0.000085 0.0000 1.1026 + 21. B(H 20,C 8) 1.1134 -0.000227 0.0009 1.1142 + 22. B(H 21,C 8) 1.1142 -0.000076 0.0004 1.1145 + 23. B(H 22,C 9) 1.1036 0.000132 -0.0001 1.1034 + 24. B(H 23,C 9) 1.1011 0.000037 -0.0001 1.1010 + 25. A(C 9,C 0,H 10) 118.85 0.000109 -0.30 118.54 + 26. A(C 1,C 0,C 9) 125.72 0.000675 0.11 125.83 + 27. A(C 1,C 0,H 10) 115.42 -0.000784 0.19 115.62 + 28. A(C 2,C 1,H 12) 110.46 -0.000188 -0.12 110.34 + 29. A(C 2,C 1,H 11) 108.38 -0.000198 -0.36 108.01 + 30. A(C 0,C 1,H 11) 109.20 -0.000064 0.31 109.51 + 31. A(H 11,C 1,H 12) 106.34 0.000038 0.07 106.42 + 32. A(C 0,C 1,H 12) 109.24 -0.000448 0.33 109.58 + 33. A(C 0,C 1,C 2) 112.99 0.000819 -0.23 112.76 + 34. A(H 13,C 2,H 14) 106.09 0.000276 -0.02 106.07 + 35. A(C 3,C 2,H 14) 107.57 -0.000495 0.20 107.77 + 36. A(C 1,C 2,C 3) 115.63 0.000979 -0.29 115.34 + 37. A(C 1,C 2,H 14) 108.75 -0.000308 -0.19 108.56 + 38. A(C 3,C 2,H 13) 108.90 -0.000332 0.18 109.09 + 39. A(C 1,C 2,H 13) 109.47 -0.000170 0.13 109.60 + 40. A(C 2,C 3,C 4) 111.24 0.000474 -0.06 111.18 + 41. A(C 2,C 3,H 15) 106.04 -0.000050 0.35 106.40 + 42. A(C 8,C 3,H 15) 108.22 0.000249 -0.19 108.03 + 43. A(C 4,C 3,C 8) 113.99 0.000090 -0.04 113.95 + 44. A(C 2,C 3,C 8) 110.37 -0.000492 0.13 110.50 + 45. A(C 4,C 3,H 15) 106.55 -0.000276 -0.19 106.37 + 46. A(C 5,C 4,H 16) 119.36 -0.000257 0.46 119.82 + 47. A(C 3,C 4,H 16) 117.16 0.000493 -0.26 116.90 + 48. A(C 3,C 4,C 5) 123.48 -0.000236 -0.20 123.27 + 49. A(C 6,C 5,H 17) 118.53 -0.000191 0.07 118.60 + 50. A(C 4,C 5,H 17) 119.77 -0.000297 -0.11 119.66 + 51. A(C 4,C 5,C 6) 121.70 0.000488 0.04 121.73 + 52. A(C 5,C 6,H 18) 118.86 0.000012 -0.01 118.85 + 53. A(C 5,C 6,C 7) 120.81 0.000039 0.12 120.92 + 54. A(C 7,C 6,H 18) 120.33 -0.000050 -0.11 120.22 + 55. A(C 6,C 7,C 8) 122.66 -0.000654 -0.13 122.53 + 56. A(C 8,C 7,H 19) 117.09 0.000440 -0.09 117.00 + 57. A(C 6,C 7,H 19) 120.25 0.000214 0.22 120.47 + 58. A(C 3,C 8,C 7) 116.80 0.000323 -0.01 116.79 + 59. A(H 20,C 8,H 21) 103.68 0.000148 -0.11 103.57 + 60. A(C 7,C 8,H 21) 108.05 -0.000411 0.04 108.09 + 61. A(C 3,C 8,H 21) 109.09 0.000172 -0.29 108.80 + 62. A(C 7,C 8,H 20) 108.18 -0.000345 0.27 108.45 + 63. A(C 3,C 8,H 20) 110.21 0.000086 0.09 110.30 + 64. A(H 22,C 9,H 23) 117.41 0.000638 -0.71 116.70 + 65. A(C 0,C 9,H 23) 121.59 -0.000081 0.31 121.90 + 66. A(C 0,C 9,H 22) 121.00 -0.000557 0.40 121.40 + 67. D(C 2,C 1,C 0,C 9) 119.56 -0.000062 -0.18 119.38 + 68. D(H 11,C 1,C 0,H 10) 61.28 0.000160 -0.46 60.81 + 69. D(C 2,C 1,C 0,H 10) -59.41 -0.000082 -0.09 -59.50 + 70. D(H 11,C 1,C 0,C 9) -119.75 0.000180 -0.56 -120.31 + 71. D(H 12,C 1,C 0,C 9) -3.83 -0.000060 -0.11 -3.94 + 72. D(C 3,C 2,C 1,H 11) 53.95 -0.000112 -1.39 52.56 + 73. D(H 13,C 2,C 1,H 12) 61.23 0.000204 -1.07 60.16 + 74. D(C 3,C 2,C 1,C 0) 175.11 0.000197 -1.41 173.70 + 75. D(H 13,C 2,C 1,C 0) -61.48 0.000341 -1.25 -62.73 + 76. D(H 13,C 2,C 1,H 11) 177.36 0.000032 -1.23 176.13 + 77. D(C 3,C 2,C 1,H 12) -62.18 0.000060 -1.23 -63.41 + 78. D(C 4,C 3,C 2,H 14) -176.75 0.000055 -1.21 -177.96 + 79. D(C 8,C 3,C 2,C 1) -170.92 0.000276 -0.90 -171.82 + 80. D(C 4,C 3,C 2,C 1) 61.52 0.000174 -0.91 60.62 + 81. D(C 4,C 3,C 2,H 13) -62.18 -0.000048 -1.03 -63.22 + 82. D(C 8,C 3,C 2,H 14) -49.19 0.000156 -1.20 -50.39 + 83. D(C 8,C 3,C 2,H 13) 65.37 0.000053 -1.03 64.34 + 84. D(C 5,C 4,C 3,H 15) -126.46 0.000158 -1.90 -128.36 + 85. D(C 5,C 4,C 3,C 8) -7.16 0.000334 -2.28 -9.44 + 86. D(C 5,C 4,C 3,C 2) 118.40 0.000131 -2.18 116.22 + 87. D(H 16,C 4,C 3,C 8) 173.86 0.000337 -2.17 171.68 + 88. D(H 16,C 4,C 3,C 2) -60.58 0.000135 -2.07 -62.65 + 89. D(H 17,C 5,C 4,H 16) 0.32 -0.000021 -0.06 0.26 + 90. D(H 17,C 5,C 4,C 3) -178.64 -0.000025 0.05 -178.59 + 91. D(C 6,C 5,C 4,H 16) -179.33 -0.000066 0.09 -179.24 + 92. D(C 6,C 5,C 4,C 3) 1.71 -0.000070 0.20 1.91 + 93. D(H 18,C 6,C 5,H 17) 1.91 -0.000134 1.06 2.96 + 94. D(H 18,C 6,C 5,C 4) -178.43 -0.000089 0.91 -177.53 + 95. D(C 7,C 6,C 5,H 17) -177.17 -0.000193 1.37 -175.80 + 96. D(C 7,C 6,C 5,C 4) 2.48 -0.000148 1.22 3.71 + 97. D(C 8,C 7,C 6,C 5) -0.33 0.000089 -0.31 -0.64 + 98. D(H 19,C 7,C 6,H 18) 0.13 0.000070 -0.13 -0.00 + 99. D(H 19,C 7,C 6,C 5) 179.20 0.000130 -0.45 178.75 + 100. D(C 8,C 7,C 6,H 18) -179.40 0.000029 0.01 -179.39 + 101. D(H 21,C 8,C 7,C 6) -128.80 0.000065 -1.47 -130.27 + 102. D(H 20,C 8,C 7,H 19) -59.98 0.000219 -1.35 -61.33 + 103. D(C 3,C 8,C 7,H 19) 175.04 0.000152 -1.70 173.35 + 104. D(C 3,C 8,C 7,C 6) -5.42 0.000191 -1.83 -7.25 + 105. D(H 20,C 8,C 3,H 15) 3.02 -0.000301 2.08 5.10 + 106. D(H 20,C 8,C 3,C 4) -115.33 -0.000181 2.47 -112.86 + 107. D(H 20,C 8,C 3,C 2) 118.65 -0.000486 2.47 121.12 + 108. D(H 20,C 8,C 7,C 6) 119.56 0.000258 -1.49 118.07 + 109. D(C 7,C 8,C 3,H 15) 126.96 -0.000447 2.53 129.49 + 110. D(C 7,C 8,C 3,C 4) 8.62 -0.000326 2.91 11.53 + 111. D(C 7,C 8,C 3,C 2) -117.41 -0.000632 2.91 -114.49 + 112. D(H 23,C 9,C 0,H 10) -0.69 -0.000055 0.14 -0.55 + 113. D(H 23,C 9,C 0,C 1) -179.62 -0.000067 0.23 -179.39 + 114. D(H 22,C 9,C 0,H 10) 179.57 -0.000032 0.09 179.66 + 115. D(H 22,C 9,C 0,C 1) 0.64 -0.000044 0.18 0.82 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.723 %) +Internal coordinates : 0.000 s ( 0.937 %) +B/P matrices and projection : 0.002 s (29.645 %) +Hessian update/contruction : 0.000 s ( 3.913 %) +Making the step : 0.001 s (10.950 %) +Converting the step to Cartesian: 0.000 s ( 1.184 %) +Storing new data : 0.000 s ( 0.280 %) +Checking convergence : 0.000 s ( 0.378 %) +Final printing : 0.003 s (51.973 %) +Total time : 0.006 s + +Time for energy+gradient : 4.961 s +Time for complete geometry iter : 5.599 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.140223 -0.016027 -0.219517 + C 1.760472 0.220619 -0.758963 + C 0.706660 0.379943 0.350762 + C -0.708283 0.777030 -0.131997 + C -1.280838 -0.266506 -1.068292 + C -2.385522 -0.992937 -0.782123 + C -3.139703 -0.789926 0.452737 + C -2.798601 0.188026 1.322192 + C -1.629927 1.108397 1.086908 + C 3.898612 -1.100703 -0.448393 + H 3.540421 0.780292 0.437404 + H 1.755925 1.150242 -1.375205 + H 1.480301 -0.609410 -1.440975 + H 0.639402 -0.561271 0.939351 + H 1.055580 1.163184 1.060842 + H -0.585494 1.706772 -0.735192 + H -0.742917 -0.436516 -2.014755 + H -2.737959 -1.754006 -1.496503 + H -4.008009 -1.435392 0.657285 + H -3.385042 0.348287 2.242024 + H -2.012057 2.152263 1.010348 + H -1.009756 1.124391 2.012834 + H 3.544130 -1.924877 -1.090779 + H 4.902383 -1.211872 -0.009989 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.934162 -0.030286 -0.414827 + 1 C 6.0000 0 12.011 3.326809 0.416910 -1.434232 + 2 C 6.0000 0 12.011 1.335394 0.717988 0.662845 + 3 C 6.0000 0 12.011 -1.338461 1.468374 -0.249439 + 4 C 6.0000 0 12.011 -2.420433 -0.503624 -2.018780 + 5 C 6.0000 0 12.011 -4.507983 -1.876379 -1.477999 + 6 C 6.0000 0 12.011 -5.933178 -1.492743 0.855548 + 7 C 6.0000 0 12.011 -5.288590 0.355318 2.498580 + 8 C 6.0000 0 12.011 -3.080117 2.094567 2.053959 + 9 C 6.0000 0 12.011 7.367310 -2.080027 -0.847340 + 10 H 1.0000 0 1.008 6.690425 1.474538 0.826574 + 11 H 1.0000 0 1.008 3.318218 2.173642 -2.598761 + 12 H 1.0000 0 1.008 2.797364 -1.151618 -2.723048 + 13 H 1.0000 0 1.008 1.208295 -1.060648 1.775116 + 14 H 1.0000 0 1.008 1.994756 2.198099 2.004700 + 15 H 1.0000 0 1.008 -1.106423 3.225331 -1.389312 + 16 H 1.0000 0 1.008 -1.403910 -0.824895 -3.807335 + 17 H 1.0000 0 1.008 -5.173992 -3.314591 -2.827981 + 18 H 1.0000 0 1.008 -7.574039 -2.712498 1.242088 + 19 H 1.0000 0 1.008 -6.396802 0.658166 4.236811 + 20 H 1.0000 0 1.008 -3.802237 4.067187 1.909281 + 21 H 1.0000 0 1.008 -1.908162 2.124791 3.803704 + 22 H 1.0000 0 1.008 6.697436 -3.637491 -2.061273 + 23 H 1.0000 0 1.008 9.264162 -2.290107 -0.018877 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.500239134689 0.00000000 0.00000000 + C 2 1 0 1.538633326323 112.76110553 0.00000000 + C 3 2 1 1.546867881459 115.33940645 173.70533232 + C 4 3 2 1.514409121322 111.21640009 60.63085222 + C 5 4 3 1.352745794772 123.22895652 116.24191848 + C 6 5 4 1.461123290010 121.71454473 1.92378496 + C 7 6 5 1.352291253774 120.90846921 3.69921079 + C 8 7 6 1.506067548158 122.49530535 359.36037725 + C 1 2 3 1.343153400194 125.83110837 119.37814389 + H 1 2 3 1.107170374627 115.61520981 300.50747673 + H 2 1 3 1.115335587288 109.50526668 120.30312902 + H 2 1 3 1.110218418271 109.57536143 236.67966381 + H 3 2 1 1.112134504469 109.60276743 297.26726165 + H 3 2 1 1.113294347892 108.55498820 52.70233251 + H 4 3 2 1.115051960089 106.38798435 305.21491720 + H 5 4 3 1.101840860468 116.92464994 297.35824016 + H 6 5 4 1.101715361914 119.67166356 181.41568079 + H 7 6 5 1.101100588966 118.85465251 182.46637599 + H 8 7 6 1.102582111543 120.48652981 178.74912089 + H 9 8 7 1.114244048668 108.48899212 118.07483668 + H 9 8 7 1.114543103079 108.10535390 229.75560471 + H 10 1 2 1.103440388960 121.39868114 0.82049093 + H 10 1 2 1.100959823668 121.90271264 180.61229707 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.835041099953 0.00000000 0.00000000 + C 2 1 0 2.907595607274 112.76110553 0.00000000 + C 3 2 1 2.923156661317 115.33940645 173.70533232 + C 4 3 2 2.861818494011 111.21640009 60.63085222 + C 5 4 3 2.556319080933 123.22895652 116.24191848 + C 6 5 4 2.761122866013 121.71454473 1.92378496 + C 7 6 5 2.555460122930 120.90846921 3.69921079 + C 8 7 6 2.846055205204 122.49530535 359.36037725 + C 1 2 3 2.538192082212 125.83110837 119.37814389 + H 1 2 3 2.092248791636 115.61520981 300.50747673 + H 2 1 3 2.107678807391 109.50526668 120.30312902 + H 2 1 3 2.098008759368 109.57536143 236.67966381 + H 3 2 1 2.101629637531 109.60276743 297.26726165 + H 3 2 1 2.103821423959 108.55498820 52.70233251 + H 4 3 2 2.107142829660 106.38798435 305.21491720 + H 5 4 3 2.082177469449 116.92464994 297.35824016 + H 6 5 4 2.081940311551 119.67166356 181.41568079 + H 7 6 5 2.080778559045 118.85465251 182.46637599 + H 8 7 6 2.083578230977 120.48652981 178.74912089 + H 9 8 7 2.105616098333 108.48899212 118.07483668 + H 9 8 7 2.106181229270 108.10535390 229.75560471 + H 10 1 2 2.085200140242 121.39868114 0.82049093 + H 10 1 2 2.080512551183 121.90271264 180.61229707 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4658 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11611 + la=0 lb=0: 1546 shell pairs + la=1 lb=0: 1759 shell pairs + la=1 lb=1: 523 shell pairs + la=2 lb=0: 500 shell pairs + la=2 lb=1: 287 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.56 + MB left = 4086.44 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.055684008073 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.157e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104815 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4367 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6182125610317257 0.00e+00 4.61e-04 2.65e-03 1.01e-02 0.700 0.1 + 2 -388.6186717201606484 -4.59e-04 4.37e-04 2.54e-03 7.80e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6190321256789844 -3.60e-04 3.48e-04 2.00e-03 5.66e-03 0.700 0.1 + 4 -388.6192894409866199 -2.57e-04 8.65e-04 4.93e-03 4.02e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6198934780217655 -6.04e-04 3.87e-05 2.64e-04 1.13e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6198939796237823 -5.02e-07 3.72e-05 2.71e-04 5.85e-05 0.1 + 7 -388.6198940731031257 -9.35e-08 1.72e-05 1.22e-04 3.49e-05 0.1 + 8 -388.6198940789042240 -5.80e-09 1.35e-05 8.55e-05 4.88e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61989411115809 Eh -10574.88494 eV + +Components: +Nuclear Repulsion : 486.05568400807311 Eh 13226.24757 eV +Electronic Energy : -874.67557811923120 Eh -23801.13251 eV +One Electron Energy: -1486.31579915098155 Eh -40444.70906 eV +Two Electron Energy: 611.64022103175034 Eh 16643.57656 eV + +Virial components: +Potential Energy : -772.52768298582259 Eh -21021.54697 eV +Kinetic Energy : 383.90778887466450 Eh 10446.66203 eV +Virial Ratio : 2.01227405479401 + +DFT components: +N(Alpha) : 37.000062814048 electrons +N(Beta) : 37.000062814048 electrons +N(Total) : 74.000125628096 electrons +E(X) : -56.320914165248 Eh +E(C) : -2.425850534819 Eh +E(XC) : -58.746764700067 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.8011e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.5515e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3509e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1347e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.8795e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0538e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023074435 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.642968546534 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000344499 0.000003393 0.000000971 + 2 C : 0.000272889 0.000067948 -0.000158101 + 3 C : 0.000244174 0.000134547 0.000149008 + 4 C : -0.000023641 0.000219088 -0.000038685 + 5 C : -0.000177633 -0.000118338 -0.000365492 + 6 C : -0.000328076 -0.000307626 -0.000258825 + 7 C : -0.000396765 -0.000224348 0.000061118 + 8 C : -0.000360211 0.000029056 0.000297820 + 9 C : -0.000124705 0.000296578 0.000275984 + 10 C : 0.000344729 -0.000195954 -0.000035953 + 11 H : 0.000090110 0.000006408 0.000008825 + 12 H : 0.000086706 0.000056406 -0.000052119 + 13 H : 0.000100528 -0.000015655 -0.000043029 + 14 H : 0.000078670 -0.000029152 0.000067453 + 15 H : 0.000065468 0.000053160 0.000058921 + 16 H : -0.000003751 0.000104999 -0.000044445 + 17 H : -0.000046079 -0.000045541 -0.000148342 + 18 H : -0.000054174 -0.000086438 -0.000075177 + 19 H : -0.000089408 -0.000064094 0.000023893 + 20 H : -0.000079423 0.000007709 0.000095317 + 21 H : -0.000054736 0.000126863 0.000065623 + 22 H : -0.000023182 0.000070611 0.000118667 + 23 H : 0.000077786 -0.000056980 -0.000009996 + 24 H : 0.000056223 -0.000032640 0.000006565 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0013365035 +RMS gradient ... 0.0001575084 +MAX gradient ... 0.0003967648 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000902541 -0.001347177 -0.000939212 + 2 C : 0.002145900 0.000899348 0.000432696 + 3 C : -0.001499460 0.000210597 0.000000885 + 4 C : 0.001416839 -0.000327727 0.000240269 + 5 C : -0.000312472 -0.001139195 -0.000868450 + 6 C : -0.000679630 0.001238895 0.002007018 + 7 C : 0.001649943 -0.000126255 -0.001500566 + 8 C : -0.001606900 -0.000151767 0.000320436 + 9 C : -0.000107809 -0.000756729 -0.000435782 + 10 C : -0.000180228 0.001481668 0.000705142 + 11 H : -0.000003289 -0.000096370 0.000014410 + 12 H : -0.000538284 -0.000070764 0.000153803 + 13 H : -0.000352048 0.000023809 0.000033582 + 14 H : 0.000102893 0.000070561 0.000185837 + 15 H : 0.000181571 0.000010006 -0.000325809 + 16 H : -0.000961308 0.000011498 -0.000620526 + 17 H : 0.000310919 0.000015585 0.000226715 + 18 H : 0.000243463 0.000070407 -0.000140435 + 19 H : -0.000007202 0.000205053 0.000031303 + 20 H : 0.000079347 0.000245669 -0.000039602 + 21 H : 0.000682341 0.000375493 0.000596493 + 22 H : 0.000156716 -0.000375703 0.000135707 + 23 H : 0.000286187 -0.000074721 0.000075489 + 24 H : -0.000104945 -0.000392182 -0.000289400 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0005631692 -0.0001143621 0.0004032213 + +Norm of the Cartesian gradient ... 0.0060608026 +RMS gradient ... 0.0007142724 +MAX gradient ... 0.0021458995 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.779 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.9%) +RI-J Coulomb gradient .... 0.204 sec ( 26.2%) +XC gradient .... 0.483 sec ( 62.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.642968547 Eh +Current gradient norm .... 0.006060803 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.903711009 +Lowest eigenvalues of augmented Hessian: + -0.000616944 0.002452223 0.011110756 0.011417915 0.016419730 +Length of the computed step .... 0.473760946 +The final length of the internal step .... 0.473760946 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0441784360 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1119493589 RMS(Int)= 0.5834486175 + Iter 5: RMS(Cart)= 0.0000003268 RMS(Int)= 0.0000001796 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000377708 +Previously predicted energy change .... -0.000148556 +Actually observed energy change .... -0.000232491 +Ratio of predicted to observed change .... 1.565001668 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002324910 0.0000050000 NO + RMS gradient 0.0003693186 0.0001000000 NO + MAX gradient 0.0014558026 0.0003000000 NO + RMS step 0.0441784360 0.0020000000 NO + MAX step 0.1426504643 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0079 Max(Angles) 1.24 + Max(Dihed) 8.17 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5002 -0.000917 -0.0023 1.4980 + 2. B(C 2,C 1) 1.5386 0.000061 0.0024 1.5410 + 3. B(C 3,C 2) 1.5469 -0.000955 -0.0055 1.5414 + 4. B(C 4,C 3) 1.5144 -0.000044 0.0017 1.5161 + 5. B(C 5,C 4) 1.3527 -0.000656 -0.0033 1.3495 + 6. B(C 6,C 5) 1.4611 -0.001456 -0.0036 1.4575 + 7. B(C 7,C 6) 1.3523 -0.000341 -0.0042 1.3481 + 8. B(C 8,C 7) 1.5061 0.000200 -0.0030 1.5031 + 9. B(C 8,C 3) 1.5636 0.000128 -0.0079 1.5557 + 10. B(C 9,C 0) 1.3432 -0.000895 -0.0020 1.3412 + 11. B(H 10,C 0) 1.1072 -0.000065 -0.0011 1.1061 + 12. B(H 11,C 1) 1.1153 -0.000145 -0.0005 1.1149 + 13. B(H 12,C 1) 1.1102 0.000055 -0.0008 1.1094 + 14. B(H 13,C 2) 1.1121 0.000030 0.0002 1.1123 + 15. B(H 14,C 2) 1.1133 -0.000144 -0.0007 1.1126 + 16. B(H 15,C 3) 1.1151 0.000241 0.0001 1.1151 + 17. B(H 16,C 4) 1.1018 -0.000047 -0.0001 1.1017 + 18. B(H 17,C 5) 1.1017 -0.000037 -0.0002 1.1015 + 19. B(H 18,C 6) 1.1011 -0.000110 -0.0004 1.1007 + 20. B(H 19,C 7) 1.1026 -0.000038 0.0001 1.1027 + 21. B(H 20,C 8) 1.1142 0.000083 0.0018 1.1160 + 22. B(H 21,C 8) 1.1145 0.000191 0.0004 1.1150 + 23. B(H 22,C 9) 1.1034 -0.000079 -0.0002 1.1032 + 24. B(H 23,C 9) 1.1010 -0.000170 -0.0001 1.1009 + 25. A(C 9,C 0,H 10) 118.54 -0.000487 -0.48 118.06 + 26. A(C 1,C 0,C 9) 125.83 0.000869 0.03 125.86 + 27. A(C 1,C 0,H 10) 115.62 -0.000383 0.45 116.07 + 28. A(C 2,C 1,H 12) 110.34 -0.000321 -0.12 110.22 + 29. A(C 2,C 1,H 11) 108.02 -0.000468 -0.52 107.50 + 30. A(C 0,C 1,H 11) 109.51 0.000477 0.39 109.90 + 31. A(H 11,C 1,H 12) 106.42 0.000035 0.18 106.60 + 32. A(C 0,C 1,H 12) 109.58 0.000144 0.56 110.14 + 33. A(C 0,C 1,C 2) 112.76 0.000128 -0.48 112.28 + 34. A(H 13,C 2,H 14) 106.07 0.000093 -0.07 106.00 + 35. A(C 3,C 2,H 14) 107.77 0.000068 0.40 108.17 + 36. A(C 1,C 2,C 3) 115.34 -0.000155 -0.52 114.82 + 37. A(C 1,C 2,H 14) 108.55 -0.000349 -0.19 108.36 + 38. A(C 3,C 2,H 13) 109.09 0.000080 0.27 109.36 + 39. A(C 1,C 2,H 13) 109.60 0.000275 0.13 109.74 + 40. A(C 2,C 3,C 4) 111.22 0.000530 -0.26 110.96 + 41. A(C 2,C 3,H 15) 106.39 0.000285 0.56 106.95 + 42. A(C 8,C 3,H 15) 108.05 0.000008 -0.26 107.79 + 43. A(C 4,C 3,C 8) 113.90 0.000078 -0.22 113.67 + 44. A(C 2,C 3,C 8) 110.50 -0.000518 0.36 110.87 + 45. A(C 4,C 3,H 15) 106.36 -0.000373 -0.16 106.21 + 46. A(C 5,C 4,H 16) 119.84 0.000606 0.83 120.66 + 47. A(C 3,C 4,H 16) 116.92 0.000044 -0.43 116.49 + 48. A(C 3,C 4,C 5) 123.23 -0.000651 -0.39 122.84 + 49. A(C 6,C 5,H 17) 118.61 -0.000072 0.16 118.77 + 50. A(C 4,C 5,H 17) 119.67 -0.000652 -0.06 119.62 + 51. A(C 4,C 5,C 6) 121.71 0.000723 -0.10 121.61 + 52. A(C 5,C 6,H 18) 118.85 -0.000118 0.01 118.86 + 53. A(C 5,C 6,C 7) 120.91 0.000524 0.10 121.01 + 54. A(C 7,C 6,H 18) 120.23 -0.000405 -0.12 120.11 + 55. A(C 6,C 7,C 8) 122.50 -0.000783 -0.20 122.30 + 56. A(C 8,C 7,H 19) 117.02 0.000146 -0.15 116.87 + 57. A(C 6,C 7,H 19) 120.49 0.000637 0.34 120.83 + 58. A(C 3,C 8,C 7) 116.72 0.000160 -0.27 116.45 + 59. A(H 20,C 8,H 21) 103.56 0.000256 -0.28 103.28 + 60. A(C 7,C 8,H 21) 108.11 -0.000325 0.24 108.35 + 61. A(C 3,C 8,H 21) 108.82 -0.000055 -0.46 108.36 + 62. A(C 7,C 8,H 20) 108.49 0.000002 0.53 109.02 + 63. A(C 3,C 8,H 20) 110.31 -0.000029 0.22 110.53 + 64. A(H 22,C 9,H 23) 116.70 -0.000532 -1.24 115.45 + 65. A(C 0,C 9,H 23) 121.90 0.000444 0.49 122.39 + 66. A(C 0,C 9,H 22) 121.40 0.000088 0.75 122.15 + 67. D(C 2,C 1,C 0,C 9) 119.38 0.000041 -0.61 118.77 + 68. D(H 11,C 1,C 0,H 10) 60.81 -0.000075 -1.15 59.66 + 69. D(C 2,C 1,C 0,H 10) -59.49 0.000104 -0.44 -59.93 + 70. D(H 11,C 1,C 0,C 9) -120.32 -0.000138 -1.32 -121.64 + 71. D(H 12,C 1,C 0,C 9) -3.94 0.000260 -0.54 -4.48 + 72. D(C 3,C 2,C 1,H 11) 52.55 -0.000306 -2.69 49.86 + 73. D(H 13,C 2,C 1,H 12) 60.16 0.000305 -2.48 57.68 + 74. D(C 3,C 2,C 1,C 0) 173.71 0.000052 -2.87 170.84 + 75. D(H 13,C 2,C 1,C 0) -62.73 0.000265 -2.78 -65.51 + 76. D(H 13,C 2,C 1,H 11) 176.12 -0.000094 -2.60 173.51 + 77. D(C 3,C 2,C 1,H 12) -63.40 0.000093 -2.57 -65.97 + 78. D(C 4,C 3,C 2,H 14) -177.94 -0.000214 -2.54 -180.48 + 79. D(C 8,C 3,C 2,C 1) -171.84 0.000397 -2.46 -174.30 + 80. D(C 4,C 3,C 2,C 1) 60.63 0.000288 -2.25 58.38 + 81. D(C 4,C 3,C 2,H 13) -63.20 -0.000028 -2.27 -65.47 + 82. D(C 8,C 3,C 2,H 14) -50.41 -0.000105 -2.74 -53.15 + 83. D(C 8,C 3,C 2,H 13) 64.33 0.000081 -2.48 61.85 + 84. D(C 5,C 4,C 3,H 15) -128.33 0.000469 -5.57 -133.90 + 85. D(C 5,C 4,C 3,C 8) -9.42 0.000274 -6.11 -15.53 + 86. D(C 5,C 4,C 3,C 2) 116.24 0.000072 -6.00 110.24 + 87. D(H 16,C 4,C 3,C 8) 171.70 0.000281 -5.57 166.13 + 88. D(H 16,C 4,C 3,C 2) -62.64 0.000080 -5.46 -68.10 + 89. D(H 17,C 5,C 4,H 16) 0.27 -0.000068 -0.11 0.16 + 90. D(H 17,C 5,C 4,C 3) -178.58 -0.000054 0.44 -178.15 + 91. D(C 6,C 5,C 4,H 16) -179.22 -0.000078 0.04 -179.19 + 92. D(C 6,C 5,C 4,C 3) 1.92 -0.000064 0.58 2.51 + 93. D(H 18,C 6,C 5,H 17) 2.97 -0.000080 2.52 5.49 + 94. D(H 18,C 6,C 5,C 4) -177.53 -0.000073 2.37 -175.17 + 95. D(C 7,C 6,C 5,H 17) -175.80 -0.000105 3.29 -172.51 + 96. D(C 7,C 6,C 5,C 4) 3.70 -0.000098 3.13 6.83 + 97. D(C 8,C 7,C 6,C 5) -0.64 0.000053 -0.58 -1.22 + 98. D(H 19,C 7,C 6,H 18) -0.00 0.000038 -0.39 -0.39 + 99. D(H 19,C 7,C 6,C 5) 178.75 0.000067 -1.17 177.58 + 100. D(C 8,C 7,C 6,H 18) -179.39 0.000024 0.20 -179.19 + 101. D(H 21,C 8,C 7,C 6) -130.24 0.000381 -4.54 -134.78 + 102. D(H 20,C 8,C 7,H 19) -61.33 0.000225 -4.01 -65.35 + 103. D(C 3,C 8,C 7,H 19) 173.35 0.000141 -4.57 168.78 + 104. D(C 3,C 8,C 7,C 6) -7.24 0.000158 -5.15 -12.39 + 105. D(H 20,C 8,C 3,H 15) 5.10 -0.000771 6.74 11.84 + 106. D(H 20,C 8,C 3,C 4) -112.84 -0.000357 7.24 -105.60 + 107. D(H 20,C 8,C 3,C 2) 121.12 -0.000707 7.46 128.58 + 108. D(H 20,C 8,C 7,C 6) 118.07 0.000242 -4.59 113.49 + 109. D(C 7,C 8,C 3,H 15) 129.50 -0.000667 7.46 136.96 + 110. D(C 7,C 8,C 3,C 4) 11.56 -0.000253 7.95 19.51 + 111. D(C 7,C 8,C 3,C 2) -114.48 -0.000603 8.17 -106.31 + 112. D(H 23,C 9,C 0,H 10) -0.55 -0.000039 0.27 -0.27 + 113. D(H 23,C 9,C 0,C 1) -179.39 0.000024 0.44 -178.95 + 114. D(H 22,C 9,C 0,H 10) 179.66 -0.000022 0.16 179.82 + 115. D(H 22,C 9,C 0,C 1) 0.82 0.000040 0.32 1.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.327 %) +Internal coordinates : 0.000 s ( 0.368 %) +B/P matrices and projection : 0.001 s (16.936 %) +Hessian update/contruction : 0.000 s ( 4.658 %) +Making the step : 0.001 s (13.830 %) +Converting the step to Cartesian: 0.000 s ( 1.736 %) +Storing new data : 0.000 s ( 0.409 %) +Checking convergence : 0.000 s ( 0.429 %) +Final printing : 0.003 s (61.287 %) +Total time : 0.005 s + +Time for energy+gradient : 5.002 s +Time for complete geometry iter : 5.601 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.104932 -0.036919 -0.220377 + C 1.726356 0.180354 -0.764695 + C 0.682972 0.382903 0.351099 + C -0.708905 0.829674 -0.137821 + C -1.291746 -0.173907 -1.112847 + C -2.347372 -0.957536 -0.807643 + C -3.033421 -0.847713 0.474265 + C -2.722514 0.133273 1.345762 + C -1.645518 1.142851 1.063506 + C 3.856224 -1.133562 -0.398574 + H 3.517623 0.781544 0.398652 + H 1.711408 1.091375 -1.407175 + H 1.433536 -0.670289 -1.413829 + H 0.582493 -0.551767 0.945672 + H 1.067465 1.154121 1.054778 + H -0.563032 1.774012 -0.712631 + H -0.791507 -0.258618 -2.090820 + H -2.711672 -1.691904 -1.543366 + H -3.837544 -1.561483 0.709746 + H -3.269054 0.239047 2.297641 + H -2.110506 2.150636 0.946678 + H -1.019276 1.254496 1.979199 + H 3.510075 -1.990919 -1.000363 + H 4.858985 -1.239667 0.043142 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.867470 -0.069768 -0.416452 + 1 C 6.0000 0 12.011 3.262340 0.340820 -1.445064 + 2 C 6.0000 0 12.011 1.290630 0.723582 0.663482 + 3 C 6.0000 0 12.011 -1.339636 1.567856 -0.260444 + 4 C 6.0000 0 12.011 -2.441047 -0.328637 -2.102976 + 5 C 6.0000 0 12.011 -4.435891 -1.809480 -1.526224 + 6 C 6.0000 0 12.011 -5.732334 -1.601945 0.896230 + 7 C 6.0000 0 12.011 -5.144805 0.251850 2.543122 + 8 C 6.0000 0 12.011 -3.109579 2.159676 2.009735 + 9 C 6.0000 0 12.011 7.287207 -2.142122 -0.753195 + 10 H 1.0000 0 1.008 6.647345 1.476905 0.753343 + 11 H 1.0000 0 1.008 3.234092 2.062400 -2.659175 + 12 H 1.0000 0 1.008 2.708990 -1.266663 -2.671749 + 13 H 1.0000 0 1.008 1.100752 -1.042688 1.787062 + 14 H 1.0000 0 1.008 2.017216 2.180973 1.993242 + 15 H 1.0000 0 1.008 -1.063976 3.352397 -1.346677 + 16 H 1.0000 0 1.008 -1.495731 -0.488718 -3.951077 + 17 H 1.0000 0 1.008 -5.124317 -3.197236 -2.916540 + 18 H 1.0000 0 1.008 -7.251907 -2.950776 1.341226 + 19 H 1.0000 0 1.008 -6.177618 0.451733 4.341912 + 20 H 1.0000 0 1.008 -3.988279 4.064114 1.788962 + 21 H 1.0000 0 1.008 -1.926152 2.370655 3.740145 + 22 H 1.0000 0 1.008 6.633081 -3.762292 -1.890412 + 23 H 1.0000 0 1.008 9.182152 -2.342631 0.081527 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.497985345172 0.00000000 0.00000000 + C 2 1 0 1.540997414962 112.27618622 0.00000000 + C 3 2 1 1.541417618311 114.82358221 170.83961544 + C 4 3 2 1.515768702529 111.05991634 58.44021533 + C 5 4 3 1.349655305148 122.66372693 110.28053248 + C 6 5 4 1.458084338989 121.53972613 2.52571248 + C 7 6 5 1.348519182580 120.96330112 6.80437932 + C 8 7 6 1.502942400314 122.17450272 358.77931560 + C 1 2 3 1.341200743388 125.86160160 118.76439196 + H 1 2 3 1.106071629179 116.06607370 300.06479945 + H 2 1 3 1.114882393497 109.89272548 119.59700437 + H 2 1 3 1.109374782261 110.13981566 236.75641736 + H 3 2 1 1.112304229434 109.74055597 294.48742408 + H 3 2 1 1.112553662710 108.36599904 49.80798373 + H 4 3 2 1.115105720969 106.90802137 302.97283840 + H 5 4 3 1.101747071376 116.57115265 291.91121628 + H 6 5 4 1.101499297219 119.65206534 181.84782993 + H 7 6 5 1.100697116600 118.88044221 184.81202595 + H 8 7 6 1.102709504983 120.88878791 177.58392891 + H 9 8 7 1.116016466335 109.12812499 113.48622085 + H 9 8 7 1.114961609468 108.39186910 225.28743596 + H 10 1 2 1.103191294061 122.15188231 1.14175463 + H 10 1 2 1.100864219168 122.39433175 181.05039840 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.830782055002 0.00000000 0.00000000 + C 2 1 0 2.912063087359 112.27618622 0.00000000 + C 3 2 1 2.912857156610 114.82358221 170.83961544 + C 4 3 2 2.864387730148 111.05991634 58.44021533 + C 5 4 3 2.550478901924 122.66372693 110.28053248 + C 6 5 4 2.755380080849 121.53972613 2.52571248 + C 7 6 5 2.548331941415 120.96330112 6.80437932 + C 8 7 6 2.840149531651 122.17450272 358.77931560 + C 1 2 3 2.534502095615 125.86160160 118.76439196 + H 1 2 3 2.090172463648 116.06607370 300.06479945 + H 2 1 3 2.106822395239 109.89272548 119.59700437 + H 2 1 3 2.096414518352 110.13981566 236.75641736 + H 3 2 1 2.101950371233 109.74055597 294.48742408 + H 3 2 1 2.102421731813 108.36599904 49.80798373 + H 4 3 2 2.107244423000 106.90802137 302.97283840 + H 5 4 3 2.082000233750 116.57115265 291.91121628 + H 6 5 4 2.081532008452 119.65206534 181.84782993 + H 7 6 5 2.080016106771 118.88044221 184.81202595 + H 8 7 6 2.083818969690 120.88878791 177.58392891 + H 9 8 7 2.108965482320 109.12812499 113.48622085 + H 9 8 7 2.106972091731 108.39186910 225.28743596 + H 10 1 2 2.084729419102 122.15188231 1.14175463 + H 10 1 2 2.080331884860 122.39433175 181.05039840 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4672 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11651 + la=0 lb=0: 1550 shell pairs + la=1 lb=0: 1763 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 505 shell pairs + la=2 lb=1: 287 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.58 + MB left = 4086.42 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 488.175320394442 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.410e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104803 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4367 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6079009932961412 0.00e+00 1.29e-03 7.43e-03 3.12e-02 0.700 0.1 + 2 -388.6112784456130953 -3.38e-03 1.23e-03 7.15e-03 2.42e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6139320366144716 -2.65e-03 9.77e-04 5.60e-03 1.75e-02 0.700 0.1 + 4 -388.6158272341038469 -1.90e-03 2.42e-03 1.37e-02 1.25e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6202731586420782 -4.45e-03 1.02e-04 7.97e-04 3.31e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6202767282314312 -3.57e-06 9.71e-05 7.71e-04 1.57e-04 0.1 + 7 -388.6202775276536272 -7.99e-07 3.74e-05 2.35e-04 7.07e-05 0.1 + 8 -388.6202773673199431 1.60e-07 2.88e-05 1.89e-04 1.43e-04 0.1 + 9 -388.6202776323153216 -2.65e-07 1.47e-05 8.29e-05 2.41e-05 0.1 + 10 -388.6202776020078886 3.03e-08 9.47e-06 5.32e-05 3.00e-05 0.1 + 11 -388.6202776496659794 -4.77e-08 2.15e-06 1.87e-05 5.10e-06 0.1 + 12 -388.6202776517505413 -2.08e-09 1.33e-06 1.39e-05 1.38e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62027765394004 Eh -10574.89537 eV + +Components: +Nuclear Repulsion : 488.17532039444160 Eh 13283.92581 eV +Electronic Energy : -876.79559804838163 Eh -23858.82118 eV +One Electron Energy: -1490.55133677399681 Eh -40559.96390 eV +Two Electron Energy: 613.75573872561517 Eh 16701.14272 eV + +Virial components: +Potential Energy : -772.57928129647985 Eh -21022.95103 eV +Kinetic Energy : 383.95900364253981 Eh 10448.05566 eV +Virial Ratio : 2.01214003049070 + +DFT components: +N(Alpha) : 37.000060693150 electrons +N(Beta) : 37.000060693150 electrons +N(Total) : 74.000121386300 electrons +E(X) : -56.333059294211 Eh +E(C) : -2.427031790279 Eh +E(XC) : -58.760091084490 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0846e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3926e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3253e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.3057e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3797e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8856e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023239621 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.643517274958 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000348353 -0.000000690 0.000000142 + 2 C : 0.000282410 0.000057005 -0.000161092 + 3 C : 0.000256454 0.000139705 0.000148434 + 4 C : -0.000029106 0.000233339 -0.000039615 + 5 C : -0.000184279 -0.000089729 -0.000375460 + 6 C : -0.000339876 -0.000305099 -0.000263923 + 7 C : -0.000396929 -0.000246211 0.000069194 + 8 C : -0.000360239 0.000011783 0.000308699 + 9 C : -0.000136053 0.000303926 0.000271651 + 10 C : 0.000345814 -0.000200188 -0.000028674 + 11 H : 0.000091169 0.000005885 0.000008072 + 12 H : 0.000089307 0.000051754 -0.000053410 + 13 H : 0.000103528 -0.000020857 -0.000043478 + 14 H : 0.000083375 -0.000028157 0.000067986 + 15 H : 0.000069424 0.000054220 0.000059988 + 16 H : -0.000004906 0.000109871 -0.000042439 + 17 H : -0.000046874 -0.000032944 -0.000154572 + 18 H : -0.000056950 -0.000086011 -0.000078631 + 19 H : -0.000085784 -0.000071785 0.000026955 + 20 H : -0.000078410 0.000001579 0.000100458 + 21 H : -0.000058202 0.000126872 0.000063618 + 22 H : -0.000025100 0.000076703 0.000116349 + 23 H : 0.000076708 -0.000058056 -0.000007963 + 24 H : 0.000056166 -0.000032915 0.000007708 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013609967 +RMS gradient ... 0.0001603950 +MAX gradient ... 0.0003969294 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001503274 -0.001290268 -0.000202889 + 2 C : 0.003598134 -0.000224103 -0.001734234 + 3 C : -0.003412432 0.001300986 0.000766950 + 4 C : 0.002931894 -0.001217477 0.002752720 + 5 C : -0.003464572 -0.004227060 -0.000445577 + 6 C : 0.000429422 0.003260937 0.003913771 + 7 C : 0.004311369 0.003161307 -0.000672166 + 8 C : -0.002041729 -0.003306775 -0.003589187 + 9 C : -0.001405790 -0.003085553 -0.002693223 + 10 C : -0.002494485 0.004983010 0.001162356 + 11 H : 0.000553029 -0.001012746 -0.000292295 + 12 H : -0.001276076 -0.000088600 0.000596373 + 13 H : -0.000814453 0.000355201 0.000319675 + 14 H : 0.000114125 0.000086491 0.000528608 + 15 H : 0.000601873 -0.000566394 -0.000726213 + 16 H : -0.001804504 0.000281842 -0.001154251 + 17 H : 0.001057573 0.000939744 0.000483720 + 18 H : 0.000448300 0.000470498 -0.000292419 + 19 H : 0.000319936 0.000439958 0.000152437 + 20 H : 0.000290802 0.000931084 0.000144428 + 21 H : 0.001470762 0.001411833 0.000984214 + 22 H : 0.000631064 -0.000422253 0.000361225 + 23 H : 0.001789059 -0.000506040 0.000507442 + 24 H : -0.000330028 -0.001675618 -0.000871465 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000093164 0.0003008388 0.0001166769 + +Norm of the Cartesian gradient ... 0.0156098251 +RMS gradient ... 0.0018396355 +MAX gradient ... 0.0049830102 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.766 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.034 sec ( 4.4%) +RI-J Coulomb gradient .... 0.169 sec ( 22.1%) +XC gradient .... 0.524 sec ( 68.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.643517275 Eh +Current gradient norm .... 0.015609825 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.785779578 +Lowest eigenvalues of augmented Hessian: + -0.001093314 0.001301081 0.011159986 0.011418517 0.016826552 +Length of the computed step .... 0.787124850 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000613 + iter: 5 x= -0.002207 g= 161.121778 f(x)= 0.005011 +The output lambda is .... -0.002207 (8 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0419627164 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1065843905 RMS(Int)= 0.0417802911 + Iter 5: RMS(Cart)= 0.0000003125 RMS(Int)= 0.0000001822 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000572958 +Previously predicted energy change .... -0.000377708 +Actually observed energy change .... -0.000548728 +Ratio of predicted to observed change .... 1.452783103 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005487284 0.0000050000 NO + RMS gradient 0.0011132866 0.0001000000 NO + MAX gradient 0.0049486322 0.0003000000 NO + RMS step 0.0419627164 0.0020000000 NO + MAX step 0.1390503780 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0074 Max(Angles) 0.71 + Max(Dihed) 7.97 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4980 -0.001783 -0.0002 1.4978 + 2. B(C 2,C 1) 1.5410 -0.000034 0.0012 1.5422 + 3. B(C 3,C 2) 1.5414 -0.003232 -0.0022 1.5392 + 4. B(C 4,C 3) 1.5158 -0.000783 0.0008 1.5165 + 5. B(C 5,C 4) 1.3497 -0.004273 -0.0017 1.3479 + 6. B(C 6,C 5) 1.4581 -0.003689 -0.0004 1.4576 + 7. B(C 7,C 6) 1.3485 -0.004949 -0.0024 1.3461 + 8. B(C 8,C 7) 1.5029 -0.001655 -0.0025 1.5004 + 9. B(C 8,C 3) 1.5552 -0.002810 -0.0074 1.5477 + 10. B(C 9,C 0) 1.3412 -0.002974 -0.0008 1.3404 + 11. B(H 10,C 0) 1.1061 -0.000706 -0.0008 1.1052 + 12. B(H 11,C 1) 1.1149 -0.000400 -0.0002 1.1147 + 13. B(H 12,C 1) 1.1094 -0.000245 -0.0007 1.1087 + 14. B(H 13,C 2) 1.1123 0.000200 0.0001 1.1124 + 15. B(H 14,C 2) 1.1126 -0.000644 -0.0005 1.1121 + 16. B(H 15,C 3) 1.1151 0.000598 -0.0003 1.1148 + 17. B(H 16,C 4) 1.1017 -0.000020 0.0001 1.1018 + 18. B(H 17,C 5) 1.1015 -0.000266 -0.0002 1.1013 + 19. B(H 18,C 6) 1.1007 -0.000487 -0.0002 1.1005 + 20. B(H 19,C 7) 1.1027 0.000068 0.0002 1.1029 + 21. B(H 20,C 8) 1.1160 0.000560 0.0014 1.1174 + 22. B(H 21,C 8) 1.1150 0.000608 -0.0000 1.1149 + 23. B(H 22,C 9) 1.1032 -0.000445 -0.0002 1.1030 + 24. B(H 23,C 9) 1.1009 -0.000487 0.0001 1.1010 + 25. A(C 9,C 0,H 10) 118.06 -0.001394 -0.23 117.83 + 26. A(C 1,C 0,C 9) 125.86 0.000780 -0.16 125.70 + 27. A(C 1,C 0,H 10) 116.07 0.000610 0.39 116.46 + 28. A(C 2,C 1,H 12) 110.23 -0.000336 0.02 110.25 + 29. A(C 2,C 1,H 11) 107.50 -0.000787 -0.18 107.33 + 30. A(C 0,C 1,H 11) 109.89 0.001285 0.07 109.96 + 31. A(H 11,C 1,H 12) 106.61 0.000007 0.15 106.75 + 32. A(C 0,C 1,H 12) 110.14 0.001161 0.32 110.46 + 33. A(C 0,C 1,C 2) 112.28 -0.001297 -0.38 111.89 + 34. A(H 13,C 2,H 14) 106.00 -0.000353 -0.07 105.93 + 35. A(C 3,C 2,H 14) 108.17 0.001120 0.30 108.47 + 36. A(C 1,C 2,C 3) 114.82 -0.001891 -0.38 114.44 + 37. A(C 1,C 2,H 14) 108.37 -0.000381 0.07 108.44 + 38. A(C 3,C 2,H 13) 109.36 0.000717 0.10 109.47 + 39. A(C 1,C 2,H 13) 109.74 0.000882 -0.01 109.73 + 40. A(C 2,C 3,C 4) 111.06 0.000452 -0.31 110.75 + 41. A(C 2,C 3,H 15) 106.91 0.000588 0.29 107.19 + 42. A(C 8,C 3,H 15) 107.84 -0.000252 -0.08 107.76 + 43. A(C 4,C 3,C 8) 113.49 -0.000009 -0.42 113.08 + 44. A(C 2,C 3,C 8) 110.93 -0.000206 0.37 111.30 + 45. A(C 4,C 3,H 15) 106.23 -0.000571 0.18 106.41 + 46. A(C 5,C 4,H 16) 120.74 0.002030 0.54 121.28 + 47. A(C 3,C 4,H 16) 116.57 -0.001068 -0.16 116.41 + 48. A(C 3,C 4,C 5) 122.66 -0.000961 -0.38 122.28 + 49. A(C 6,C 5,H 17) 118.80 0.000322 0.14 118.94 + 50. A(C 4,C 5,H 17) 119.65 -0.001019 0.14 119.80 + 51. A(C 4,C 5,C 6) 121.54 0.000697 -0.28 121.25 + 52. A(C 5,C 6,H 18) 118.88 -0.000248 0.04 118.92 + 53. A(C 5,C 6,C 7) 120.96 0.001086 -0.08 120.89 + 54. A(C 7,C 6,H 18) 120.13 -0.000840 0.02 120.14 + 55. A(C 6,C 7,C 8) 122.17 -0.000515 -0.16 122.02 + 56. A(C 8,C 7,H 19) 116.93 -0.000720 -0.01 116.91 + 57. A(C 6,C 7,H 19) 120.89 0.001235 0.16 121.05 + 58. A(C 3,C 8,C 7) 116.19 -0.000265 -0.58 115.61 + 59. A(H 20,C 8,H 21) 103.27 0.000213 -0.19 103.08 + 60. A(C 7,C 8,H 21) 108.39 -0.000243 0.40 108.79 + 61. A(C 3,C 8,H 21) 108.44 -0.000219 -0.21 108.23 + 62. A(C 7,C 8,H 20) 109.13 0.000670 0.40 109.52 + 63. A(C 3,C 8,H 20) 110.60 -0.000116 0.21 110.82 + 64. A(H 22,C 9,H 23) 115.45 -0.002586 -0.71 114.75 + 65. A(C 0,C 9,H 23) 122.39 0.001265 0.22 122.62 + 66. A(C 0,C 9,H 22) 122.15 0.001321 0.48 122.63 + 67. D(C 2,C 1,C 0,C 9) 118.76 0.000259 -0.62 118.15 + 68. D(H 11,C 1,C 0,H 10) 59.66 -0.000511 -0.95 58.72 + 69. D(C 2,C 1,C 0,H 10) -59.94 0.000453 -0.52 -60.45 + 70. D(H 11,C 1,C 0,C 9) -121.64 -0.000705 -1.05 -122.69 + 71. D(H 12,C 1,C 0,C 9) -4.48 0.000762 -0.61 -5.09 + 72. D(C 3,C 2,C 1,H 11) 49.86 -0.000531 -1.66 48.20 + 73. D(H 13,C 2,C 1,H 12) 57.68 0.000336 -1.91 55.78 + 74. D(C 3,C 2,C 1,C 0) 170.84 -0.000255 -1.92 168.92 + 75. D(H 13,C 2,C 1,C 0) -65.51 0.000000 -2.07 -67.58 + 76. D(H 13,C 2,C 1,H 11) 173.51 -0.000275 -1.80 171.70 + 77. D(C 3,C 2,C 1,H 12) -65.97 0.000081 -1.76 -67.73 + 78. D(C 4,C 3,C 2,H 14) 179.58 -0.000623 -1.59 177.99 + 79. D(C 8,C 3,C 2,C 1) -174.36 0.000470 -2.15 -176.51 + 80. D(C 4,C 3,C 2,C 1) 58.44 0.000293 -1.66 56.78 + 81. D(C 4,C 3,C 2,H 13) -65.41 -0.000057 -1.45 -66.86 + 82. D(C 8,C 3,C 2,H 14) -53.22 -0.000446 -2.08 -55.30 + 83. D(C 8,C 3,C 2,H 13) 61.79 0.000120 -1.94 59.85 + 84. D(C 5,C 4,C 3,H 15) -133.83 0.000820 -5.51 -139.34 + 85. D(C 5,C 4,C 3,C 8) -15.50 0.000134 -5.71 -21.21 + 86. D(C 5,C 4,C 3,C 2) 110.28 0.000217 -5.78 104.50 + 87. D(H 16,C 4,C 3,C 8) 166.13 0.000069 -4.98 161.15 + 88. D(H 16,C 4,C 3,C 2) -68.09 0.000152 -5.06 -73.15 + 89. D(H 17,C 5,C 4,H 16) 0.15 -0.000072 -0.12 0.03 + 90. D(H 17,C 5,C 4,C 3) -178.15 -0.000088 0.63 -177.52 + 91. D(C 6,C 5,C 4,H 16) -179.17 -0.000032 -0.16 -179.33 + 92. D(C 6,C 5,C 4,C 3) 2.53 -0.000048 0.59 3.11 + 93. D(H 18,C 6,C 5,H 17) 5.48 0.000022 2.10 7.58 + 94. D(H 18,C 6,C 5,C 4) -175.19 -0.000027 2.13 -173.06 + 95. D(C 7,C 6,C 5,H 17) -172.52 0.000107 2.73 -169.79 + 96. D(C 7,C 6,C 5,C 4) 6.80 0.000058 2.77 9.57 + 97. D(C 8,C 7,C 6,C 5) -1.22 -0.000084 -0.32 -1.54 + 98. D(H 19,C 7,C 6,H 18) -0.40 -0.000023 -0.41 -0.80 + 99. D(H 19,C 7,C 6,C 5) 177.58 -0.000097 -1.05 176.54 + 100. D(C 8,C 7,C 6,H 18) -179.20 -0.000010 0.32 -178.88 + 101. D(H 21,C 8,C 7,C 6) -134.71 0.000794 -4.62 -139.33 + 102. D(H 20,C 8,C 7,H 19) -65.36 0.000325 -4.08 -69.44 + 103. D(C 3,C 8,C 7,H 19) 168.78 0.000115 -4.27 164.51 + 104. D(C 3,C 8,C 7,C 6) -12.37 0.000125 -4.98 -17.35 + 105. D(H 20,C 8,C 3,H 15) 11.84 -0.001645 7.19 19.03 + 106. D(H 20,C 8,C 3,C 4) -105.54 -0.000767 7.25 -98.29 + 107. D(H 20,C 8,C 3,C 2) 128.60 -0.001199 7.69 136.29 + 108. D(H 20,C 8,C 7,C 6) 113.49 0.000334 -4.79 108.70 + 109. D(C 7,C 8,C 3,H 15) 136.95 -0.001037 7.47 144.41 + 110. D(C 7,C 8,C 3,C 4) 19.56 -0.000159 7.53 27.09 + 111. D(C 7,C 8,C 3,C 2) -106.29 -0.000591 7.97 -98.33 + 112. D(H 23,C 9,C 0,H 10) -0.27 0.000013 0.19 -0.08 + 113. D(H 23,C 9,C 0,C 1) -178.95 0.000186 0.28 -178.66 + 114. D(H 22,C 9,C 0,H 10) 179.82 -0.000001 0.10 179.92 + 115. D(H 22,C 9,C 0,C 1) 1.14 0.000172 0.19 1.33 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.538 %) +Internal coordinates : 0.000 s ( 0.667 %) +B/P matrices and projection : 0.001 s (30.387 %) +Hessian update/contruction : 0.000 s ( 7.032 %) +Making the step : 0.002 s (38.022 %) +Converting the step to Cartesian: 0.000 s ( 1.892 %) +Storing new data : 0.000 s ( 0.409 %) +Checking convergence : 0.000 s ( 0.452 %) +Final printing : 0.001 s (20.581 %) +Total time : 0.005 s + +Time for energy+gradient : 5.309 s +Time for complete geometry iter : 5.934 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.071858 -0.060967 -0.216355 + C 1.695246 0.153745 -0.766091 + C 0.660064 0.391119 0.352128 + C -0.712043 0.881561 -0.143716 + C -1.301211 -0.089452 -1.148095 + C -2.304200 -0.931283 -0.827422 + C -2.921242 -0.902217 0.493522 + C -2.641635 0.085873 1.364536 + C -1.665668 1.177549 1.038071 + C 3.806642 -1.172851 -0.359432 + H 3.500486 0.768115 0.375651 + H 1.684470 1.052959 -1.424808 + H 1.390345 -0.706951 -1.394903 + H 0.528444 -0.540343 0.945928 + H 1.070677 1.146968 1.056980 + H -0.541257 1.837259 -0.691595 + H -0.840219 -0.101537 -2.148777 + H -2.676727 -1.649427 -1.574662 + H -3.655662 -1.678813 0.755388 + H -3.147947 0.143527 2.342653 + H -2.215754 2.136613 0.875920 + H -1.048230 1.390621 1.941637 + H 3.456030 -2.047956 -0.932105 + H 4.807533 -1.284111 0.085547 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.804971 -0.115210 -0.408852 + 1 C 6.0000 0 12.011 3.203550 0.290536 -1.447702 + 2 C 6.0000 0 12.011 1.247341 0.739108 0.665426 + 3 C 6.0000 0 12.011 -1.345566 1.665908 -0.271585 + 4 C 6.0000 0 12.011 -2.458932 -0.169039 -2.169584 + 5 C 6.0000 0 12.011 -4.354308 -1.759870 -1.563601 + 6 C 6.0000 0 12.011 -5.520347 -1.704944 0.932622 + 7 C 6.0000 0 12.011 -4.991967 0.162276 2.578600 + 8 C 6.0000 0 12.011 -3.147656 2.225246 1.961669 + 9 C 6.0000 0 12.011 7.193511 -2.216367 -0.679229 + 10 H 1.0000 0 1.008 6.614961 1.451527 0.709877 + 11 H 1.0000 0 1.008 3.183187 1.989805 -2.692496 + 12 H 1.0000 0 1.008 2.627371 -1.335944 -2.635984 + 13 H 1.0000 0 1.008 0.998615 -1.021099 1.787545 + 14 H 1.0000 0 1.008 2.023286 2.167456 1.997404 + 15 H 1.0000 0 1.008 -1.022828 3.471916 -1.306925 + 16 H 1.0000 0 1.008 -1.587784 -0.191877 -4.060600 + 17 H 1.0000 0 1.008 -5.058282 -3.116966 -2.975681 + 18 H 1.0000 0 1.008 -6.908200 -3.172496 1.427476 + 19 H 1.0000 0 1.008 -5.948757 0.271227 4.426973 + 20 H 1.0000 0 1.008 -4.187168 4.037613 1.655249 + 21 H 1.0000 0 1.008 -1.980867 2.627893 3.669162 + 22 H 1.0000 0 1.008 6.530951 -3.870077 -1.761423 + 23 H 1.0000 0 1.008 9.084921 -2.426618 0.161661 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.497788811358 0.00000000 0.00000000 + C 2 1 0 1.542193556112 111.89274689 0.00000000 + C 3 2 1 1.539179447970 114.44622396 168.91521010 + C 4 3 2 1.516165990560 110.83931827 56.84627757 + C 5 4 3 1.348146430468 122.10316259 104.52566771 + C 6 5 4 1.458245032766 121.18652406 3.11295355 + C 7 6 5 1.346539122505 120.84459262 9.53959630 + C 8 7 6 1.500283147329 121.88863709 358.46546487 + C 1 2 3 1.340397660497 125.70198894 118.14618045 + H 1 2 3 1.105246201021 116.45518242 299.54524900 + H 2 1 3 1.114724277580 109.96281129 119.17308052 + H 2 1 3 1.108677906598 110.46563082 236.76015717 + H 3 2 1 1.112448857557 109.72908600 292.41685071 + H 3 2 1 1.112082292427 108.44180183 47.69121064 + H 4 3 2 1.114763382297 107.15312865 301.09856254 + H 5 4 3 1.101828201603 116.49229360 286.85901911 + H 6 5 4 1.101306264877 119.83153743 182.46053384 + H 7 6 5 1.100475536641 118.93880983 186.92796155 + H 8 7 6 1.102899773362 121.11128247 176.54240861 + H 9 8 7 1.117448270886 109.62454772 108.69056109 + H 9 8 7 1.114926696842 108.84218765 220.74073044 + H 10 1 2 1.103037388242 122.63455164 1.33465955 + H 10 1 2 1.100985358615 122.61776446 181.33484497 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.830410659919 0.00000000 0.00000000 + C 2 1 0 2.914323466550 111.89274689 0.00000000 + C 3 2 1 2.908627627624 114.44622396 168.91521010 + C 4 3 2 2.865138495724 110.83931827 56.84627757 + C 5 4 3 2.547627542008 122.10316259 104.52566771 + C 6 5 4 2.755683748079 121.18652406 3.11295355 + C 7 6 5 2.544590170146 120.84459262 9.53959630 + C 8 7 6 2.835124271789 121.88863709 358.46546487 + C 1 2 3 2.532984488888 125.70198894 118.14618045 + H 1 2 3 2.088612630486 116.45518242 299.54524900 + H 2 1 3 2.106523599459 109.96281129 119.17308052 + H 2 1 3 2.095097614199 110.46563082 236.76015717 + H 3 2 1 2.102223678776 109.72908600 292.41685071 + H 3 2 1 2.101530971071 108.44180183 47.69121064 + H 4 3 2 2.106597496665 107.15312865 301.09856254 + H 5 4 3 2.082153547660 116.49229360 286.85901911 + H 6 5 4 2.081167230190 119.83153743 182.46053384 + H 7 6 5 2.079597381331 118.93880983 186.92796155 + H 8 7 6 2.084178524819 121.11128247 176.54240861 + H 9 8 7 2.111671200799 109.62454772 108.69056109 + H 9 8 7 2.106906116428 108.84218765 220.74073044 + H 10 1 2 2.084438579253 122.63455164 1.33465955 + H 10 1 2 2.080560805240 122.61776446 181.33484497 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4690 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11729 + la=0 lb=0: 1558 shell pairs + la=1 lb=0: 1768 shell pairs + la=1 lb=1: 526 shell pairs + la=2 lb=0: 507 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.61 + MB left = 4086.39 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 490.167795911260 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.836e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104790 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6097052873698203 0.00e+00 1.28e-03 7.76e-03 3.24e-02 0.700 0.1 + 2 -388.6127275257722431 -3.02e-03 1.21e-03 7.46e-03 2.51e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6151007311182184 -2.37e-03 9.57e-04 5.83e-03 1.82e-02 0.700 0.1 + 4 -388.6167953073598937 -1.69e-03 2.37e-03 1.43e-02 1.29e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6207694622559075 -3.97e-03 9.62e-05 8.60e-04 3.38e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6207725391789154 -3.08e-06 8.99e-05 8.07e-04 1.42e-04 0.1 + 7 -388.6207732389081002 -7.00e-07 2.95e-05 2.08e-04 4.99e-05 0.1 + 8 -388.6207731245999639 1.14e-07 2.19e-05 1.55e-04 1.13e-04 0.1 + 9 -388.6207733013952748 -1.77e-07 1.26e-05 7.03e-05 2.01e-05 0.1 + 10 -388.6207732753258597 2.61e-08 7.93e-06 4.83e-05 2.46e-05 0.1 + 11 -388.6207733113516269 -3.60e-08 3.33e-06 2.28e-05 6.54e-06 0.1 + 12 -388.6207733078528008 3.50e-09 2.27e-06 1.75e-05 1.69e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62077331154478 Eh -10574.90886 eV + +Components: +Nuclear Repulsion : 490.16779591126010 Eh 13338.14382 eV +Electronic Energy : -878.78856922280488 Eh -23913.05268 eV +One Electron Energy: -1494.54112357157419 Eh -40668.53152 eV +Two Electron Energy: 615.75255434876931 Eh 16755.47884 eV + +Virial components: +Potential Energy : -772.60534639413731 Eh -21023.66030 eV +Kinetic Energy : 383.98457308259253 Eh 10448.75144 eV +Virial Ratio : 2.01207392315721 + +DFT components: +N(Alpha) : 37.000027653958 electrons +N(Beta) : 37.000027653958 electrons +N(Total) : 74.000055307915 electrons +E(X) : -56.339368096547 Eh +E(C) : -2.427834866780 Eh +E(XC) : -58.767202963327 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4988e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7454e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2742e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.3787e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6931e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4531e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023405667 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.644178978518 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000352218 -0.000005355 0.000000054 + 2 C : 0.000294987 0.000050264 -0.000163472 + 3 C : 0.000266019 0.000146405 0.000147645 + 4 C : -0.000035393 0.000246477 -0.000040380 + 5 C : -0.000190626 -0.000064221 -0.000382275 + 6 C : -0.000349367 -0.000304659 -0.000267653 + 7 C : -0.000395986 -0.000267756 0.000077419 + 8 C : -0.000358122 -0.000003900 0.000318180 + 9 C : -0.000148853 0.000310920 0.000265697 + 10 C : 0.000345611 -0.000205827 -0.000023390 + 11 H : 0.000091936 0.000004957 0.000007773 + 12 H : 0.000091698 0.000048300 -0.000054136 + 13 H : 0.000107412 -0.000024319 -0.000044402 + 14 H : 0.000086160 -0.000025612 0.000067562 + 15 H : 0.000073636 0.000056106 0.000061403 + 16 H : -0.000005748 0.000114388 -0.000040694 + 17 H : -0.000048164 -0.000022053 -0.000159922 + 18 H : -0.000059548 -0.000086467 -0.000081706 + 19 H : -0.000082465 -0.000079481 0.000029808 + 20 H : -0.000077737 -0.000004001 0.000105595 + 21 H : -0.000061969 0.000125736 0.000061107 + 22 H : -0.000027475 0.000083215 0.000113821 + 23 H : 0.000075961 -0.000059519 -0.000006594 + 24 H : 0.000055814 -0.000033598 0.000008558 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0013848940 +RMS gradient ... 0.0001632113 +MAX gradient ... 0.0003959856 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001443613 -0.000396485 0.000818834 + 2 C : 0.003444028 -0.001661938 -0.003344024 + 3 C : -0.003585995 0.002335347 0.000901423 + 4 C : 0.002951811 -0.002179905 0.004484176 + 5 C : -0.005091775 -0.005962220 0.000508489 + 6 C : 0.001437314 0.004109891 0.003691815 + 7 C : 0.004978424 0.005435337 0.000990061 + 8 C : -0.001354328 -0.005106345 -0.006676493 + 9 C : -0.002283228 -0.004938598 -0.004016785 + 10 C : -0.003918215 0.006665144 0.000942552 + 11 H : 0.000913875 -0.001641119 -0.000457401 + 12 H : -0.001494775 -0.000019850 0.000814517 + 13 H : -0.000910854 0.000601098 0.000469079 + 14 H : 0.000069187 0.000052576 0.000676697 + 15 H : 0.000731388 -0.000979912 -0.000791562 + 16 H : -0.001999932 0.000356166 -0.001363144 + 17 H : 0.001508225 0.001602034 0.000615485 + 18 H : 0.000501622 0.000689896 -0.000315691 + 19 H : 0.000485102 0.000566806 0.000176747 + 20 H : 0.000302557 0.001502935 0.000268558 + 21 H : 0.001791636 0.002267081 0.001440211 + 22 H : 0.000729927 -0.000122030 0.000447527 + 23 H : 0.002684426 -0.000795119 0.000792336 + 24 H : -0.000446806 -0.002380790 -0.001073407 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0003234975 0.0004124425 0.0000265626 + +Norm of the Cartesian gradient ... 0.0215003451 +RMS gradient ... 0.0025338400 +MAX gradient ... 0.0066764931 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.717 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 6.4%) +RI-J Coulomb gradient .... 0.160 sec ( 22.3%) +XC gradient .... 0.476 sec ( 66.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.644178979 Eh +Current gradient norm .... 0.021500345 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.804255516 +Lowest eigenvalues of augmented Hessian: + -0.001784625 0.001489349 0.011064098 0.011410082 0.016270157 +Length of the computed step .... 0.738923944 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000646 + iter: 5 x= -0.003178 g= 136.353580 f(x)= 0.030743 +The output lambda is .... -0.003204 (9 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0419627164 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1116991513 RMS(Int)= 0.0417161259 + Iter 5: RMS(Cart)= 0.0000005774 RMS(Int)= 0.0000003902 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000981417 +Previously predicted energy change .... -0.000572958 +Actually observed energy change .... -0.000661704 +Ratio of predicted to observed change .... 1.154889346 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006617036 0.0000050000 NO + RMS gradient 0.0015769531 0.0001000000 NO + MAX gradient 0.0077781443 0.0003000000 NO + RMS step 0.0419627164 0.0020000000 NO + MAX step 0.1515882115 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0094 Max(Angles) 1.69 + Max(Dihed) 8.69 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4978 -0.001858 0.0051 1.5029 + 2. B(C 2,C 1) 1.5422 -0.000105 -0.0015 1.5406 + 3. B(C 3,C 2) 1.5392 -0.004163 0.0046 1.5438 + 4. B(C 4,C 3) 1.5162 -0.001467 -0.0020 1.5142 + 5. B(C 5,C 4) 1.3481 -0.006384 0.0012 1.3494 + 6. B(C 6,C 5) 1.4582 -0.004071 0.0075 1.4657 + 7. B(C 7,C 6) 1.3465 -0.007778 0.0007 1.3472 + 8. B(C 8,C 7) 1.5003 -0.003266 -0.0029 1.4974 + 9. B(C 8,C 3) 1.5471 -0.004602 -0.0094 1.5377 + 10. B(C 9,C 0) 1.3404 -0.003885 0.0016 1.3420 + 11. B(H 10,C 0) 1.1052 -0.001120 -0.0006 1.1047 + 12. B(H 11,C 1) 1.1147 -0.000483 0.0005 1.1152 + 13. B(H 12,C 1) 1.1087 -0.000485 -0.0007 1.1079 + 14. B(H 13,C 2) 1.1124 0.000311 0.0002 1.1126 + 15. B(H 14,C 2) 1.1121 -0.000897 -0.0001 1.1120 + 16. B(H 15,C 3) 1.1148 0.000669 -0.0013 1.1135 + 17. B(H 16,C 4) 1.1018 0.000057 0.0005 1.1023 + 18. B(H 17,C 5) 1.1013 -0.000404 -0.0003 1.1011 + 19. B(H 18,C 6) 1.1005 -0.000682 0.0001 1.1005 + 20. B(H 19,C 7) 1.1029 0.000175 0.0005 1.1034 + 21. B(H 20,C 8) 1.1174 0.000853 0.0010 1.1184 + 22. B(H 21,C 8) 1.1149 0.000744 -0.0010 1.1139 + 23. B(H 22,C 9) 1.1030 -0.000634 -0.0001 1.1029 + 24. B(H 23,C 9) 1.1010 -0.000599 0.0006 1.1016 + 25. A(C 9,C 0,H 10) 117.83 -0.001765 0.33 118.16 + 26. A(C 1,C 0,C 9) 125.70 0.000240 -0.73 124.97 + 27. A(C 1,C 0,H 10) 116.46 0.001520 0.40 116.86 + 28. A(C 2,C 1,H 12) 110.25 -0.000113 0.41 110.67 + 29. A(C 2,C 1,H 11) 107.33 -0.000759 0.61 107.94 + 30. A(C 0,C 1,H 11) 109.96 0.001584 -0.71 109.25 + 31. A(H 11,C 1,H 12) 106.76 -0.000041 0.12 106.89 + 32. A(C 0,C 1,H 12) 110.47 0.001782 -0.12 110.34 + 33. A(C 0,C 1,C 2) 111.89 -0.002400 -0.31 111.58 + 34. A(H 13,C 2,H 14) 105.93 -0.000711 -0.13 105.80 + 35. A(C 3,C 2,H 14) 108.47 0.001738 0.19 108.66 + 36. A(C 1,C 2,C 3) 114.45 -0.002774 -0.20 114.24 + 37. A(C 1,C 2,H 14) 108.44 -0.000245 0.76 109.20 + 38. A(C 3,C 2,H 13) 109.47 0.001045 -0.24 109.23 + 39. A(C 1,C 2,H 13) 109.73 0.001079 -0.37 109.36 + 40. A(C 2,C 3,C 4) 110.84 0.000057 -0.46 110.38 + 41. A(C 2,C 3,H 15) 107.15 0.000548 -0.38 106.77 + 42. A(C 8,C 3,H 15) 107.81 -0.000387 0.32 108.13 + 43. A(C 4,C 3,C 8) 112.89 -0.000063 -1.11 111.78 + 44. A(C 2,C 3,C 8) 111.37 0.000454 0.61 111.98 + 45. A(C 4,C 3,H 15) 106.44 -0.000643 1.09 107.53 + 46. A(C 5,C 4,H 16) 121.36 0.002754 0.00 121.37 + 47. A(C 3,C 4,H 16) 116.49 -0.002016 0.47 116.96 + 48. A(C 3,C 4,C 5) 122.10 -0.000736 -0.52 121.58 + 49. A(C 6,C 5,H 17) 118.98 0.000738 0.17 119.15 + 50. A(C 4,C 5,H 17) 119.83 -0.000901 0.71 120.54 + 51. A(C 4,C 5,C 6) 121.19 0.000162 -0.88 120.31 + 52. A(C 5,C 6,H 18) 118.94 -0.000216 0.15 119.08 + 53. A(C 5,C 6,C 7) 120.84 0.001103 -0.56 120.28 + 54. A(C 7,C 6,H 18) 120.16 -0.000895 0.39 120.55 + 55. A(C 6,C 7,C 8) 121.89 0.000214 -0.12 121.77 + 56. A(C 8,C 7,H 19) 116.97 -0.001629 0.31 117.28 + 57. A(C 6,C 7,H 19) 121.11 0.001413 -0.22 120.89 + 58. A(C 3,C 8,C 7) 115.34 -0.000752 -1.69 113.65 + 59. A(H 20,C 8,H 21) 103.07 -0.000148 -0.04 103.04 + 60. A(C 7,C 8,H 21) 108.84 -0.000080 0.90 109.75 + 61. A(C 3,C 8,H 21) 108.32 -0.000185 0.44 108.76 + 62. A(C 7,C 8,H 20) 109.62 0.001120 0.28 109.91 + 63. A(C 3,C 8,H 20) 110.90 0.000083 0.30 111.20 + 64. A(H 22,C 9,H 23) 114.75 -0.003756 0.40 115.15 + 65. A(C 0,C 9,H 23) 122.62 0.001601 -0.38 122.24 + 66. A(C 0,C 9,H 22) 122.63 0.002155 -0.03 122.61 + 67. D(C 2,C 1,C 0,C 9) 118.15 0.000416 -0.63 117.52 + 68. D(H 11,C 1,C 0,H 10) 58.72 -0.000775 -0.58 58.14 + 69. D(C 2,C 1,C 0,H 10) -60.45 0.000663 -0.68 -61.14 + 70. D(H 11,C 1,C 0,C 9) -122.68 -0.001022 -0.52 -123.21 + 71. D(H 12,C 1,C 0,C 9) -5.09 0.000973 -0.84 -5.93 + 72. D(C 3,C 2,C 1,H 11) 48.20 -0.000524 0.33 48.52 + 73. D(H 13,C 2,C 1,H 12) 55.78 0.000206 -1.15 54.63 + 74. D(C 3,C 2,C 1,C 0) 168.92 -0.000508 -0.32 168.60 + 75. D(H 13,C 2,C 1,C 0) -67.58 -0.000313 -1.07 -68.65 + 76. D(H 13,C 2,C 1,H 11) 171.70 -0.000329 -0.43 171.27 + 77. D(C 3,C 2,C 1,H 12) -67.72 0.000011 -0.40 -68.12 + 78. D(C 4,C 3,C 2,H 14) 178.06 -0.000818 0.27 178.33 + 79. D(C 8,C 3,C 2,C 1) -176.58 0.000377 -2.06 -178.64 + 80. D(C 4,C 3,C 2,C 1) 56.85 0.000069 -0.70 56.14 + 81. D(C 4,C 3,C 2,H 13) -66.80 -0.000152 0.12 -66.68 + 82. D(C 8,C 3,C 2,H 14) -55.37 -0.000509 -1.08 -56.45 + 83. D(C 8,C 3,C 2,H 13) 59.78 0.000157 -1.24 58.54 + 84. D(C 5,C 4,C 3,H 15) -139.28 0.000796 -5.66 -144.95 + 85. D(C 5,C 4,C 3,C 8) -21.20 -0.000121 -5.17 -26.37 + 86. D(C 5,C 4,C 3,C 2) 104.53 0.000481 -5.59 98.94 + 87. D(H 16,C 4,C 3,C 8) 161.13 -0.000245 -4.17 156.96 + 88. D(H 16,C 4,C 3,C 2) -73.14 0.000358 -4.59 -77.73 + 89. D(H 17,C 5,C 4,H 16) 0.01 -0.000033 -0.14 -0.12 + 90. D(H 17,C 5,C 4,C 3) -177.54 -0.000048 0.94 -176.60 + 91. D(C 6,C 5,C 4,H 16) -179.33 0.000003 -0.51 -179.84 + 92. D(C 6,C 5,C 4,C 3) 3.11 -0.000012 0.57 3.68 + 93. D(H 18,C 6,C 5,H 17) 7.57 0.000071 1.40 8.98 + 94. D(H 18,C 6,C 5,C 4) -173.07 0.000024 1.78 -171.29 + 95. D(C 7,C 6,C 5,H 17) -169.81 0.000285 1.78 -168.04 + 96. D(C 7,C 6,C 5,C 4) 9.54 0.000239 2.15 11.69 + 97. D(C 8,C 7,C 6,C 5) -1.53 -0.000219 0.13 -1.40 + 98. D(H 19,C 7,C 6,H 18) -0.81 -0.000080 -0.51 -1.33 + 99. D(H 19,C 7,C 6,C 5) 176.54 -0.000278 -0.89 175.65 + 100. D(C 8,C 7,C 6,H 18) -178.89 -0.000021 0.51 -178.38 + 101. D(H 21,C 8,C 7,C 6) -139.26 0.000862 -4.87 -144.12 + 102. D(H 20,C 8,C 7,H 19) -69.46 0.000506 -4.48 -73.94 + 103. D(C 3,C 8,C 7,H 19) 164.53 0.000037 -3.78 160.75 + 104. D(C 3,C 8,C 7,C 6) -17.32 0.000035 -4.76 -22.08 + 105. D(H 20,C 8,C 3,H 15) 19.03 -0.002110 8.61 27.64 + 106. D(H 20,C 8,C 3,C 4) -98.25 -0.001035 7.68 -90.57 + 107. D(H 20,C 8,C 3,C 2) 136.31 -0.001425 8.69 144.99 + 108. D(H 20,C 8,C 7,C 6) 108.69 0.000503 -5.46 103.23 + 109. D(C 7,C 8,C 3,H 15) 144.39 -0.001112 7.87 152.26 + 110. D(C 7,C 8,C 3,C 4) 27.11 -0.000037 6.95 34.05 + 111. D(C 7,C 8,C 3,C 2) -98.34 -0.000427 7.95 -90.38 + 112. D(H 23,C 9,C 0,H 10) -0.08 0.000069 0.09 0.01 + 113. D(H 23,C 9,C 0,C 1) -178.67 0.000277 0.03 -178.64 + 114. D(H 22,C 9,C 0,H 10) 179.92 0.000025 0.02 179.93 + 115. D(H 22,C 9,C 0,C 1) 1.33 0.000233 -0.04 1.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.400 %) +Internal coordinates : 0.000 s ( 0.421 %) +B/P matrices and projection : 0.001 s (17.407 %) +Hessian update/contruction : 0.000 s ( 4.925 %) +Making the step : 0.001 s (27.742 %) +Converting the step to Cartesian: 0.000 s ( 1.747 %) +Storing new data : 0.000 s ( 0.379 %) +Checking convergence : 0.000 s ( 0.526 %) +Final printing : 0.002 s (46.453 %) +Total time : 0.005 s + +Time for energy+gradient : 5.277 s +Time for complete geometry iter : 5.911 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.042561 -0.090030 -0.201483 + C 1.669515 0.152131 -0.762477 + C 0.639520 0.413383 0.353070 + C -0.721159 0.940227 -0.151274 + C -1.306504 -0.014280 -1.171525 + C -2.248237 -0.921658 -0.840142 + C -2.797818 -0.958947 0.517113 + C -2.552356 0.046260 1.378687 + C -1.694189 1.216376 1.008271 + C 3.738257 -1.229780 -0.335551 + H 3.495464 0.731632 0.381633 + H 1.695208 1.050045 -1.423420 + H 1.354657 -0.702830 -1.392894 + H 0.478053 -0.522599 0.932547 + H 1.060169 1.147653 1.074529 + H -0.521065 1.904356 -0.671119 + H -0.885762 0.026717 -2.189596 + H -2.617251 -1.641656 -1.586971 + H -3.453940 -1.794232 0.805229 + H -3.020495 0.060852 2.377745 + H -2.339215 2.103416 0.789222 + H -1.106165 1.545810 1.895161 + H 3.356058 -2.096404 -0.900641 + H 4.734694 -1.366439 0.113889 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.749607 -0.170132 -0.380747 + 1 C 6.0000 0 12.011 3.154926 0.287486 -1.440873 + 2 C 6.0000 0 12.011 1.208518 0.781181 0.667205 + 3 C 6.0000 0 12.011 -1.362794 1.776771 -0.285867 + 4 C 6.0000 0 12.011 -2.468936 -0.026985 -2.213862 + 5 C 6.0000 0 12.011 -4.248552 -1.741680 -1.587638 + 6 C 6.0000 0 12.011 -5.287110 -1.812148 0.977202 + 7 C 6.0000 0 12.011 -4.823253 0.087419 2.605340 + 8 C 6.0000 0 12.011 -3.201554 2.298617 1.905355 + 9 C 6.0000 0 12.011 7.064283 -2.323948 -0.634100 + 10 H 1.0000 0 1.008 6.605469 1.382584 0.721181 + 11 H 1.0000 0 1.008 3.203479 1.984297 -2.689874 + 12 H 1.0000 0 1.008 2.559930 -1.328156 -2.632189 + 13 H 1.0000 0 1.008 0.903389 -0.987570 1.762259 + 14 H 1.0000 0 1.008 2.003430 2.168749 2.030566 + 15 H 1.0000 0 1.008 -0.984670 3.598712 -1.268232 + 16 H 1.0000 0 1.008 -1.673847 0.050487 -4.137736 + 17 H 1.0000 0 1.008 -4.945887 -3.102280 -2.998940 + 18 H 1.0000 0 1.008 -6.527000 -3.390607 1.521662 + 19 H 1.0000 0 1.008 -5.707908 0.114994 4.493288 + 20 H 1.0000 0 1.008 -4.420475 3.974880 1.491413 + 21 H 1.0000 0 1.008 -2.090348 2.921157 3.581336 + 22 H 1.0000 0 1.008 6.342030 -3.961629 -1.701965 + 23 H 1.0000 0 1.008 8.947275 -2.582196 0.215218 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502868044056 0.00000000 0.00000000 + C 2 1 0 1.540644919618 111.58215802 0.00000000 + C 3 2 1 1.543818278817 114.24016459 168.59167994 + C 4 3 2 1.514801478359 110.21677435 56.03252119 + C 5 4 3 1.349077169531 121.87800468 98.87743462 + C 6 5 4 1.464776784560 120.44016613 3.67334393 + C 7 6 5 1.346477877932 120.36443732 11.75074940 + C 8 7 6 1.497607336420 121.97107591 358.58843853 + C 1 2 3 1.342012805589 124.97178563 117.52097751 + H 1 2 3 1.104659309984 116.85719682 298.86055772 + H 2 1 3 1.115237616689 109.26332011 119.28162003 + H 2 1 3 1.107934800515 110.34629748 236.53623594 + H 3 2 1 1.112622873474 109.35891690 291.34371890 + H 3 2 1 1.112025515533 109.19852745 46.69368267 + H 4 3 2 1.113473319532 106.83536223 299.53798878 + H 5 4 3 1.102348776029 116.81471485 282.26357427 + H 6 5 4 1.101055019789 120.47467682 183.42727672 + H 7 6 5 1.100548434563 119.05061346 188.74255342 + H 8 7 6 1.103397430080 120.79002695 175.63652796 + H 9 8 7 1.118427564553 109.73332265 103.23837668 + H 9 8 7 1.113945801639 109.67155402 215.75884854 + H 10 1 2 1.102923462895 122.60670932 1.29053100 + H 10 1 2 1.101616249179 122.24231588 181.36382871 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840009018688 0.00000000 0.00000000 + C 2 1 0 2.911396967695 111.58215802 0.00000000 + C 3 2 1 2.917393747505 114.24016459 168.59167994 + C 4 3 2 2.862559941358 110.21677435 56.03252119 + C 5 4 3 2.549386383940 121.87800468 98.87743462 + C 6 5 4 2.768026970144 120.44016613 3.67334393 + C 7 6 5 2.544474434676 120.36443732 11.75074940 + C 8 7 6 2.830067721984 121.97107591 358.58843853 + C 1 2 3 2.536036670778 124.97178563 117.52097751 + H 1 2 3 2.087503567157 116.85719682 298.86055772 + H 2 1 3 2.107493669789 109.26332011 119.28162003 + H 2 1 3 2.093693347213 110.34629748 236.53623594 + H 3 2 1 2.102552521202 109.35891690 291.34371890 + H 3 2 1 2.101423678290 109.19852745 46.69368267 + H 4 3 2 2.104159631344 106.83536223 299.53798878 + H 5 4 3 2.083137290757 116.81471485 282.26357427 + H 6 5 4 2.080692445781 120.47467682 183.42727672 + H 7 6 5 2.079735138440 119.05061346 188.74255342 + H 8 7 6 2.085118959723 120.79002695 175.63652796 + H 9 8 7 2.113521797634 109.73332265 103.23837668 + H 9 8 7 2.105052493130 109.67155402 215.75884854 + H 10 1 2 2.084223291547 122.60670932 1.29053100 + H 10 1 2 2.081753015626 122.24231588 181.36382871 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4699 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11775 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1771 shell pairs + la=1 lb=1: 525 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 491.944642873989 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.449e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104752 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6099689076880850 0.00e+00 1.32e-03 8.76e-03 3.69e-02 0.700 0.1 + 2 -388.6131732580591915 -3.20e-03 1.25e-03 8.42e-03 2.85e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6156797076480416 -2.51e-03 9.80e-04 6.60e-03 2.07e-02 0.700 0.1 + 4 -388.6174670287587105 -1.79e-03 2.42e-03 1.62e-02 1.47e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6216562010146163 -4.19e-03 9.41e-05 9.33e-04 3.65e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6216590783889160 -2.88e-06 8.54e-05 8.89e-04 1.22e-04 0.1 + 7 -388.6216597247456548 -6.46e-07 2.19e-05 2.23e-04 5.60e-05 0.1 + 8 -388.6216596453949705 7.94e-08 1.54e-05 1.44e-04 1.24e-04 0.1 + 9 -388.6216597631489549 -1.18e-07 9.45e-06 6.16e-05 1.45e-05 0.1 + 10 -388.6216597475729486 1.56e-08 5.70e-06 4.00e-05 1.80e-05 0.1 + 11 -388.6216597663718630 -1.88e-08 3.20e-06 2.70e-05 6.04e-06 0.1 + 12 -388.6216597684217504 -2.05e-09 2.07e-06 1.97e-05 1.32e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62165977353084 Eh -10574.93298 eV + +Components: +Nuclear Repulsion : 491.94464287398864 Eh 13386.49429 eV +Electronic Energy : -880.56630264751948 Eh -23961.42727 eV +One Electron Energy: -1498.11415335898278 Eh -40765.75860 eV +Two Electron Energy: 617.54785071146330 Eh 16804.33133 eV + +Virial components: +Potential Energy : -772.58936916978917 Eh -21023.22554 eV +Kinetic Energy : 383.96770939625833 Eh 10448.29255 eV +Virial Ratio : 2.01212068167032 + +DFT components: +N(Alpha) : 37.000053487934 electrons +N(Beta) : 37.000053487934 electrons +N(Total) : 74.000106975867 electrons +E(X) : -56.336214342936 Eh +E(C) : -2.427998103487 Eh +E(XC) : -58.764212446423 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0499e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9745e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0708e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6452e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3225e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7316e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023568109 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.645227882475 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000356326 -0.000011097 0.000001758 + 2 C : 0.000312040 0.000050552 -0.000165360 + 3 C : 0.000271302 0.000157132 0.000146425 + 4 C : -0.000043259 0.000259822 -0.000041210 + 5 C : -0.000197182 -0.000042917 -0.000384925 + 6 C : -0.000354770 -0.000308989 -0.000269957 + 7 C : -0.000391735 -0.000290580 0.000087544 + 8 C : -0.000353372 -0.000018105 0.000325745 + 9 C : -0.000164649 0.000318257 0.000256634 + 10 C : 0.000342732 -0.000215505 -0.000021082 + 11 H : 0.000092123 0.000003483 0.000008446 + 12 H : 0.000094538 0.000047348 -0.000053933 + 13 H : 0.000112433 -0.000024804 -0.000045905 + 14 H : 0.000086031 -0.000020381 0.000065339 + 15 H : 0.000078313 0.000059688 0.000063794 + 16 H : -0.000006400 0.000118855 -0.000039154 + 17 H : -0.000050123 -0.000013527 -0.000164540 + 18 H : -0.000061465 -0.000088540 -0.000084213 + 19 H : -0.000079094 -0.000087527 0.000032982 + 20 H : -0.000077361 -0.000009188 0.000110822 + 21 H : -0.000066315 0.000122715 0.000057378 + 22 H : -0.000030763 0.000090679 0.000110595 + 23 H : 0.000075801 -0.000062179 -0.000006224 + 24 H : 0.000054850 -0.000035193 0.000009041 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0014082934 +RMS gradient ... 0.0001659690 +MAX gradient ... 0.0003917354 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000583675 0.002817832 0.003047120 + 2 C : -0.001172168 -0.004067147 -0.004809782 + 3 C : -0.000117501 0.003251904 0.000578383 + 4 C : -0.000490339 -0.001732233 0.004674637 + 5 C : -0.004383079 -0.005412275 0.003668875 + 6 C : 0.002070221 0.003300011 -0.001436407 + 7 C : 0.002885382 0.005595542 0.005689157 + 8 C : 0.001404277 -0.004489879 -0.009992352 + 9 C : -0.002285970 -0.006015715 -0.003895576 + 10 C : -0.003979088 0.004282172 -0.000409528 + 11 H : 0.000966263 -0.001750204 -0.000515690 + 12 H : -0.000383671 0.000135066 0.000576013 + 13 H : -0.000318772 0.000742588 0.000295759 + 14 H : -0.000000385 -0.000144782 0.000483229 + 15 H : 0.000268637 -0.001260128 -0.000091894 + 16 H : -0.001052102 0.000172654 -0.000569211 + 17 H : 0.001437329 0.001510879 0.000374894 + 18 H : 0.000235938 0.000457579 -0.000006224 + 19 H : 0.000427822 0.000353003 0.000013454 + 20 H : -0.000120905 0.001621661 0.000282364 + 21 H : 0.001510327 0.002694189 0.001885671 + 22 H : 0.000409846 0.000535456 0.000073377 + 23 H : 0.002371630 -0.000846416 0.000678122 + 24 H : -0.000267367 -0.001751757 -0.000594397 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0004054286 0.0004977650 -0.0000572811 + +Norm of the Cartesian gradient ... 0.0223442236 +RMS gradient ... 0.0026332920 +MAX gradient ... 0.0099923516 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.694 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.038 sec ( 5.5%) +RI-J Coulomb gradient .... 0.141 sec ( 20.3%) +XC gradient .... 0.481 sec ( 69.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.645227882 Eh +Current gradient norm .... 0.022344224 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.902433398 +Lowest eigenvalues of augmented Hessian: + -0.001306801 0.001105358 0.010370329 0.011397737 0.014323743 +Length of the computed step .... 0.477408515 +The final length of the internal step .... 0.477408515 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0445185736 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1188757944 RMS(Int)= 0.5867443444 + Iter 5: RMS(Cart)= 0.0000009828 RMS(Int)= 0.0000007189 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000802323 +Previously predicted energy change .... -0.000981417 +Actually observed energy change .... -0.001048904 +Ratio of predicted to observed change .... 1.068764485 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010489040 0.0000050000 NO + RMS gradient 0.0015957857 0.0001000000 NO + MAX gradient 0.0084325727 0.0003000000 NO + RMS step 0.0445185736 0.0020000000 NO + MAX step 0.1665131670 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0057 Max(Angles) 1.10 + Max(Dihed) 9.54 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5029 0.000090 0.0034 1.5063 + 2. B(C 2,C 1) 1.5406 -0.000159 -0.0013 1.5394 + 3. B(C 3,C 2) 1.5438 -0.002522 0.0054 1.5492 + 4. B(C 4,C 3) 1.5148 -0.001879 0.0005 1.5153 + 5. B(C 5,C 4) 1.3491 -0.006025 0.0034 1.3525 + 6. B(C 6,C 5) 1.4648 -0.001147 0.0057 1.4704 + 7. B(C 7,C 6) 1.3465 -0.008433 0.0036 1.3501 + 8. B(C 8,C 7) 1.4976 -0.004628 0.0016 1.4992 + 9. B(C 8,C 3) 1.5387 -0.005806 -0.0029 1.5358 + 10. B(C 9,C 0) 1.3420 -0.002370 0.0022 1.3442 + 11. B(H 10,C 0) 1.1047 -0.001175 0.0005 1.1052 + 12. B(H 11,C 1) 1.1152 -0.000242 0.0006 1.1158 + 13. B(H 12,C 1) 1.1079 -0.000655 0.0001 1.1080 + 14. B(H 13,C 2) 1.1126 0.000376 -0.0004 1.1123 + 15. B(H 14,C 2) 1.1120 -0.000790 0.0007 1.1127 + 16. B(H 15,C 3) 1.1135 0.000226 -0.0012 1.1122 + 17. B(H 16,C 4) 1.1023 0.000262 0.0001 1.1024 + 18. B(H 17,C 5) 1.1011 -0.000372 0.0000 1.1011 + 19. B(H 18,C 6) 1.1005 -0.000520 0.0004 1.1010 + 20. B(H 19,C 7) 1.1034 0.000325 -0.0000 1.1034 + 21. B(H 20,C 8) 1.1184 0.000894 -0.0001 1.1183 + 22. B(H 21,C 8) 1.1139 0.000433 -0.0012 1.1127 + 23. B(H 22,C 9) 1.1029 -0.000505 0.0003 1.1032 + 24. B(H 23,C 9) 1.1016 -0.000266 0.0006 1.1022 + 25. A(C 9,C 0,H 10) 118.16 -0.000904 0.35 118.50 + 26. A(C 1,C 0,C 9) 124.97 -0.001713 -0.40 124.57 + 27. A(C 1,C 0,H 10) 116.86 0.002615 0.06 116.92 + 28. A(C 2,C 1,H 12) 110.66 0.000725 0.14 110.81 + 29. A(C 2,C 1,H 11) 107.94 0.000243 0.57 108.51 + 30. A(C 0,C 1,H 11) 109.26 0.000757 -0.50 108.76 + 31. A(H 11,C 1,H 12) 106.90 -0.000179 0.06 106.96 + 32. A(C 0,C 1,H 12) 110.35 0.001878 -0.40 109.95 + 33. A(C 0,C 1,C 2) 111.58 -0.003318 0.15 111.74 + 34. A(H 13,C 2,H 14) 105.81 -0.001071 0.09 105.90 + 35. A(C 3,C 2,H 14) 108.66 0.001807 -0.03 108.63 + 36. A(C 1,C 2,C 3) 114.24 -0.002791 0.04 114.28 + 37. A(C 1,C 2,H 14) 109.20 0.000554 0.54 109.74 + 38. A(C 3,C 2,H 13) 109.23 0.001042 -0.29 108.93 + 39. A(C 1,C 2,H 13) 109.36 0.000577 -0.32 109.04 + 40. A(C 2,C 3,C 4) 110.22 -0.001121 -0.56 109.66 + 41. A(C 2,C 3,H 15) 106.84 -0.000090 -0.14 106.69 + 42. A(C 8,C 3,H 15) 108.06 -0.000540 0.37 108.43 + 43. A(C 4,C 3,C 8) 112.10 -0.000100 -0.77 111.33 + 44. A(C 2,C 3,C 8) 111.86 0.001759 0.10 111.96 + 45. A(C 4,C 3,H 15) 107.49 0.000039 1.10 108.60 + 46. A(C 5,C 4,H 16) 121.22 0.001798 -0.24 120.97 + 47. A(C 3,C 4,H 16) 116.81 -0.002604 0.59 117.40 + 48. A(C 3,C 4,C 5) 121.88 0.000813 -0.40 121.48 + 49. A(C 6,C 5,H 17) 119.08 0.001226 -0.07 119.02 + 50. A(C 4,C 5,H 17) 120.47 0.000518 0.47 120.94 + 51. A(C 4,C 5,C 6) 120.44 -0.001744 -0.40 120.04 + 52. A(C 5,C 6,H 18) 119.05 0.000134 0.05 119.10 + 53. A(C 5,C 6,C 7) 120.36 -0.000094 -0.33 120.04 + 54. A(C 7,C 6,H 18) 120.52 -0.000054 0.27 120.78 + 55. A(C 6,C 7,C 8) 121.97 0.002433 -0.28 121.69 + 56. A(C 8,C 7,H 19) 117.18 -0.002686 0.54 117.71 + 57. A(C 6,C 7,H 19) 120.79 0.000252 -0.30 120.49 + 58. A(C 3,C 8,C 7) 114.11 -0.001495 -0.96 113.15 + 59. A(H 20,C 8,H 21) 103.05 -0.000939 0.34 103.39 + 60. A(C 7,C 8,H 21) 109.67 0.000608 0.85 110.52 + 61. A(C 3,C 8,H 21) 108.62 -0.000077 0.41 109.03 + 62. A(C 7,C 8,H 20) 109.73 0.001351 -0.35 109.38 + 63. A(C 3,C 8,H 20) 111.07 0.000606 -0.14 110.93 + 64. A(H 22,C 9,H 23) 115.15 -0.003047 0.62 115.77 + 65. A(C 0,C 9,H 23) 122.24 0.000771 -0.37 121.87 + 66. A(C 0,C 9,H 22) 122.61 0.002276 -0.24 122.36 + 67. D(C 2,C 1,C 0,C 9) 117.52 0.000479 -0.74 116.78 + 68. D(H 11,C 1,C 0,H 10) 58.14 -0.000671 -0.33 57.82 + 69. D(C 2,C 1,C 0,H 10) -61.14 0.000601 -0.78 -61.92 + 70. D(H 11,C 1,C 0,C 9) -123.20 -0.000793 -0.28 -123.48 + 71. D(H 12,C 1,C 0,C 9) -5.94 0.000538 -0.75 -6.69 + 72. D(C 3,C 2,C 1,H 11) 48.53 0.000198 0.82 49.35 + 73. D(H 13,C 2,C 1,H 12) 54.63 -0.000303 -0.22 54.41 + 74. D(C 3,C 2,C 1,C 0) 168.59 -0.000713 0.68 169.27 + 75. D(H 13,C 2,C 1,C 0) -68.66 -0.000888 0.07 -68.58 + 76. D(H 13,C 2,C 1,H 11) 171.28 0.000023 0.21 171.49 + 77. D(C 3,C 2,C 1,H 12) -68.12 -0.000128 0.39 -67.73 + 78. D(C 4,C 3,C 2,H 14) 178.22 -0.000417 0.85 179.07 + 79. D(C 8,C 3,C 2,C 1) -178.53 -0.000253 -1.19 -179.72 + 80. D(C 4,C 3,C 2,C 1) 56.03 -0.000574 0.15 56.19 + 81. D(C 4,C 3,C 2,H 13) -66.79 -0.000151 0.77 -66.02 + 82. D(C 8,C 3,C 2,H 14) -56.34 -0.000096 -0.50 -56.84 + 83. D(C 8,C 3,C 2,H 13) 58.65 0.000170 -0.58 58.07 + 84. D(C 5,C 4,C 3,H 15) -145.04 0.000269 -5.98 -151.02 + 85. D(C 5,C 4,C 3,C 8) -26.43 -0.000427 -5.28 -31.70 + 86. D(C 5,C 4,C 3,C 2) 98.88 0.000949 -6.14 92.74 + 87. D(H 16,C 4,C 3,C 8) 156.96 -0.000603 -4.05 152.91 + 88. D(H 16,C 4,C 3,C 2) -77.74 0.000773 -4.92 -82.65 + 89. D(H 17,C 5,C 4,H 16) -0.11 0.000043 -0.21 -0.31 + 90. D(H 17,C 5,C 4,C 3) -176.57 0.000008 1.05 -175.53 + 91. D(C 6,C 5,C 4,H 16) -179.86 -0.000024 -0.57 -180.43 + 92. D(C 6,C 5,C 4,C 3) 3.67 -0.000059 0.69 4.36 + 93. D(H 18,C 6,C 5,H 17) 8.99 -0.000000 1.44 10.42 + 94. D(H 18,C 6,C 5,C 4) -171.26 0.000065 1.80 -169.46 + 95. D(C 7,C 6,C 5,H 17) -168.01 0.000299 1.51 -166.49 + 96. D(C 7,C 6,C 5,C 4) 11.75 0.000364 1.88 13.63 + 97. D(C 8,C 7,C 6,C 5) -1.41 -0.000346 0.59 -0.82 + 98. D(H 19,C 7,C 6,H 18) -1.31 -0.000173 -0.37 -1.68 + 99. D(H 19,C 7,C 6,C 5) 175.64 -0.000471 -0.45 175.19 + 100. D(C 8,C 7,C 6,H 18) -178.36 -0.000048 0.67 -177.68 + 101. D(H 21,C 8,C 7,C 6) -144.24 0.000633 -5.67 -149.91 + 102. D(H 20,C 8,C 7,H 19) -73.91 0.000744 -5.31 -79.23 + 103. D(C 3,C 8,C 7,H 19) 160.71 -0.000017 -4.15 156.57 + 104. D(C 3,C 8,C 7,C 6) -22.14 -0.000061 -5.17 -27.31 + 105. D(H 20,C 8,C 3,H 15) 27.63 -0.001683 9.43 37.06 + 106. D(H 20,C 8,C 3,C 4) -90.64 -0.001328 8.28 -82.36 + 107. D(H 20,C 8,C 3,C 2) 144.96 -0.001118 9.54 154.50 + 108. D(H 20,C 8,C 7,C 6) 103.24 0.000700 -6.34 96.90 + 109. D(C 7,C 8,C 3,H 15) 152.30 -0.000539 8.13 160.43 + 110. D(C 7,C 8,C 3,C 4) 34.02 -0.000184 6.99 41.01 + 111. D(C 7,C 8,C 3,C 2) -90.37 0.000026 8.25 -82.12 + 112. D(H 23,C 9,C 0,H 10) 0.01 0.000176 -0.13 -0.12 + 113. D(H 23,C 9,C 0,C 1) -178.64 0.000257 -0.17 -178.81 + 114. D(H 22,C 9,C 0,H 10) 179.94 0.000084 -0.09 179.85 + 115. D(H 22,C 9,C 0,C 1) 1.29 0.000165 -0.13 1.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.854 %) +Internal coordinates : 0.000 s ( 1.169 %) +B/P matrices and projection : 0.002 s (39.061 %) +Hessian update/contruction : 0.000 s ( 4.212 %) +Making the step : 0.001 s (11.802 %) +Converting the step to Cartesian: 0.000 s ( 1.522 %) +Storing new data : 0.000 s ( 0.315 %) +Checking convergence : 0.000 s ( 0.371 %) +Final printing : 0.002 s (40.657 %) +Total time : 0.005 s + +Time for energy+gradient : 5.132 s +Time for complete geometry iter : 5.764 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.014753 -0.126721 -0.177059 + C 1.653606 0.165672 -0.752105 + C 0.615016 0.437523 0.351087 + C -0.732792 0.998523 -0.167312 + C -1.318396 0.055830 -1.198464 + C -2.192446 -0.914829 -0.846500 + C -2.664955 -1.009078 0.543532 + C -2.453774 0.014419 1.399193 + C -1.726412 1.254382 0.974192 + C 3.666754 -1.293928 -0.316116 + H 3.490404 0.675760 0.415547 + H 1.725015 1.070146 -1.401608 + H 1.328972 -0.672324 -1.400278 + H 0.422783 -0.505471 0.908716 + H 1.034630 1.151184 1.094567 + H -0.505235 1.968548 -0.661593 + H -0.947587 0.139637 -2.233288 + H -2.559227 -1.642960 -1.586586 + H -3.233199 -1.898319 0.857289 + H -2.871594 -0.012362 2.420024 + H -2.466446 2.043928 0.691999 + H -1.185039 1.705097 1.835512 + H 3.250259 -2.138094 -0.891369 + H 4.654913 -1.466560 0.140620 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.697058 -0.239467 -0.334592 + 1 C 6.0000 0 12.011 3.124862 0.313075 -1.421273 + 2 C 6.0000 0 12.011 1.162212 0.826799 0.663458 + 3 C 6.0000 0 12.011 -1.384777 1.886936 -0.316174 + 4 C 6.0000 0 12.011 -2.491408 0.105503 -2.264768 + 5 C 6.0000 0 12.011 -4.143123 -1.728776 -1.599653 + 6 C 6.0000 0 12.011 -5.036036 -1.906882 1.027128 + 7 C 6.0000 0 12.011 -4.636962 0.027248 2.644091 + 8 C 6.0000 0 12.011 -3.262445 2.370438 1.840956 + 9 C 6.0000 0 12.011 6.929161 -2.445169 -0.597373 + 10 H 1.0000 0 1.008 6.595908 1.277001 0.785270 + 11 H 1.0000 0 1.008 3.259806 2.022284 -2.648656 + 12 H 1.0000 0 1.008 2.511393 -1.270509 -2.646141 + 13 H 1.0000 0 1.008 0.798944 -0.955201 1.717225 + 14 H 1.0000 0 1.008 1.955168 2.175422 2.068433 + 15 H 1.0000 0 1.008 -0.954755 3.720016 -1.250230 + 16 H 1.0000 0 1.008 -1.790679 0.263876 -4.220303 + 17 H 1.0000 0 1.008 -4.836238 -3.104745 -2.998213 + 18 H 1.0000 0 1.008 -6.109860 -3.587303 1.620042 + 19 H 1.0000 0 1.008 -5.426526 -0.023360 4.573182 + 20 H 1.0000 0 1.008 -4.660908 3.862464 1.307689 + 21 H 1.0000 0 1.008 -2.239400 3.222166 3.468614 + 22 H 1.0000 0 1.008 6.142099 -4.040413 -1.684443 + 23 H 1.0000 0 1.008 8.796512 -2.771398 0.265734 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506285090701 0.00000000 0.00000000 + C 2 1 0 1.539351607094 111.73832209 0.00000000 + C 3 2 1 1.549208443304 114.27534690 169.26821199 + C 4 3 2 1.514885509242 109.80009263 56.27760644 + C 5 4 3 1.352782239294 121.27699704 92.80548498 + C 6 5 4 1.471168740688 119.95467208 4.37044681 + C 7 6 5 1.350665773382 119.98726734 13.57289753 + C 8 7 6 1.499063057368 121.53742046 359.19008730 + C 1 2 3 1.344178159973 124.56790628 116.77811417 + H 1 2 3 1.105169757956 116.91539926 298.07404616 + H 2 1 3 1.115807780320 108.76823552 119.74487633 + H 2 1 3 1.108040319020 109.95395860 236.53138290 + H 3 2 1 1.112268701615 109.03687678 291.41435728 + H 3 2 1 1.112722370388 109.73566203 46.98816809 + H 4 3 2 1.112224709946 106.65046956 298.76736095 + H 5 4 3 1.102445235960 117.49042626 277.39059886 + H 6 5 4 1.101104383193 120.98612461 184.45409025 + H 7 6 5 1.100950813752 119.12967957 190.51791195 + H 8 7 6 1.103352711819 120.56582460 175.22641606 + H 9 8 7 1.118332277603 109.53828333 96.91761968 + H 9 8 7 1.112699603181 110.58928981 210.21472198 + H 10 1 2 1.103177827097 122.36315533 1.16135270 + H 10 1 2 1.102210863348 121.87035707 181.19456044 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846466301034 0.00000000 0.00000000 + C 2 1 0 2.908952961220 111.73832209 0.00000000 + C 3 2 1 2.927579682204 114.27534690 169.26821199 + C 4 3 2 2.862718736713 109.80009263 56.27760644 + C 5 4 3 2.556387951099 121.27699704 92.80548498 + C 6 5 4 2.780106016686 119.95467208 4.37044681 + C 7 6 5 2.552388410153 119.98726734 13.57289753 + C 8 7 6 2.832818635904 121.53742046 359.19008730 + C 1 2 3 2.540128597547 124.56790628 116.77811417 + H 1 2 3 2.088468174030 116.91539926 298.07404616 + H 2 1 3 2.108571122903 108.76823552 119.74487633 + H 2 1 3 2.093892748291 109.95395860 236.53138290 + H 3 2 1 2.101883233385 109.03687678 291.41435728 + H 3 2 1 2.102740543120 109.73566203 46.98816809 + H 4 3 2 2.101800101178 106.65046956 298.76736095 + H 5 4 3 2.083319573610 117.49042626 277.39059886 + H 6 5 4 2.080785729094 120.98612461 184.45409025 + H 7 6 5 2.080495524910 119.12967957 190.51791195 + H 8 7 6 2.085034454456 120.56582460 175.22641606 + H 9 8 7 2.113341731394 109.53828333 96.91761968 + H 9 8 7 2.102697519335 110.58928981 210.21472198 + H 10 1 2 2.084703970228 122.36315533 1.16135270 + H 10 1 2 2.082876673561 121.87035707 181.19456044 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4709 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11815 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1779 shell pairs + la=1 lb=1: 526 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 289 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 493.390278736532 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.245e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104724 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6092487087458949 0.00e+00 1.35e-03 9.18e-03 3.97e-02 0.700 0.1 + 2 -388.6128468991720410 -3.60e-03 1.27e-03 8.72e-03 3.07e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6156568847629842 -2.81e-03 1.00e-03 6.83e-03 2.22e-02 0.700 0.1 + 4 -388.6176597521831582 -2.00e-03 2.47e-03 1.67e-02 1.58e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6223544048722260 -4.69e-03 9.69e-05 9.56e-04 3.87e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6223576063928249 -3.20e-06 8.83e-05 9.82e-04 1.32e-04 0.1 + 7 -388.6223583251746732 -7.19e-07 2.58e-05 1.76e-04 4.66e-05 0.1 + 8 -388.6223582281792233 9.70e-08 1.86e-05 1.30e-04 1.02e-04 0.1 + 9 -388.6223583663989984 -1.38e-07 1.30e-05 6.60e-05 1.96e-05 0.1 + 10 -388.6223583459809561 2.04e-08 8.22e-06 5.13e-05 2.22e-05 0.1 + 11 -388.6223583754535866 -2.95e-08 3.14e-06 2.97e-05 5.14e-06 0.1 + 12 -388.6223583735376224 1.92e-09 1.96e-06 2.28e-05 1.34e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62235837582830 Eh -10574.95199 eV + +Components: +Nuclear Repulsion : 493.39027873653151 Eh 13425.83204 eV +Electronic Energy : -882.01263711235981 Eh -24000.78403 eV +One Electron Energy: -1501.03156495822395 Eh -40845.14541 eV +Two Electron Energy: 619.01892784586414 Eh 16844.36138 eV + +Virial components: +Potential Energy : -772.53651485717171 Eh -21021.78730 eV +Kinetic Energy : 383.91415648134341 Eh 10446.83530 eV +Virial Ratio : 2.01226368399029 + +DFT components: +N(Alpha) : 37.000085284500 electrons +N(Beta) : 37.000085284500 electrons +N(Total) : 74.000170568999 electrons +E(X) : -56.324804742174 Eh +E(C) : -2.427612678899 Eh +E(XC) : -58.752417421074 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9160e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2828e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9626e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.8699e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3441e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6544e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023716854 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646075230108 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000359949 -0.000017649 0.000004743 + 2 C : 0.000332546 0.000055795 -0.000165323 + 3 C : 0.000272690 0.000168384 0.000143867 + 4 C : -0.000051514 0.000271908 -0.000044261 + 5 C : -0.000205853 -0.000023913 -0.000388655 + 6 C : -0.000357458 -0.000313643 -0.000270208 + 7 C : -0.000383636 -0.000312510 0.000099890 + 8 C : -0.000344691 -0.000031054 0.000335409 + 9 C : -0.000181016 0.000323856 0.000245273 + 10 C : 0.000338343 -0.000225967 -0.000019791 + 11 H : 0.000091815 0.000001361 0.000009709 + 12 H : 0.000097924 0.000047799 -0.000052617 + 13 H : 0.000118124 -0.000023374 -0.000047402 + 14 H : 0.000081558 -0.000014317 0.000061335 + 15 H : 0.000083379 0.000064014 0.000065712 + 16 H : -0.000006802 0.000122868 -0.000038696 + 17 H : -0.000053012 -0.000006443 -0.000169352 + 18 H : -0.000063343 -0.000091264 -0.000086290 + 19 H : -0.000075882 -0.000095947 0.000036535 + 20 H : -0.000076654 -0.000014148 0.000117040 + 21 H : -0.000070606 0.000117845 0.000053192 + 22 H : -0.000034728 0.000098488 0.000106914 + 23 H : 0.000075535 -0.000065012 -0.000006333 + 24 H : 0.000053333 -0.000037077 0.000009310 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0014300795 +RMS gradient ... 0.0001685365 +MAX gradient ... 0.0003886555 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001700302 0.004590259 0.003710877 + 2 C : -0.003784275 -0.004624124 -0.004650847 + 3 C : 0.002249926 0.002602764 0.000172069 + 4 C : -0.002711270 -0.000626604 0.003789563 + 5 C : -0.002310930 -0.002917915 0.004154565 + 6 C : 0.001327494 0.001213881 -0.005418669 + 7 C : 0.000558363 0.002572726 0.007411996 + 8 C : 0.003254295 -0.001814202 -0.008326398 + 9 C : -0.002080347 -0.004875586 -0.003081745 + 10 C : -0.003128347 0.001354317 -0.001269593 + 11 H : 0.000852543 -0.001248883 -0.000324578 + 12 H : 0.000408644 0.000225814 0.000277188 + 13 H : 0.000321798 0.000496677 0.000194493 + 14 H : -0.000237046 -0.000293797 0.000041650 + 15 H : -0.000103550 -0.000949225 0.000528635 + 16 H : 0.000149085 -0.000158526 0.000149958 + 17 H : 0.001116072 0.001283669 0.000214295 + 18 H : 0.000042392 0.000068122 0.000246050 + 19 H : 0.000241791 0.000023899 -0.000096579 + 20 H : -0.000462413 0.001378097 0.000213340 + 21 H : 0.001019712 0.002324835 0.002115137 + 22 H : -0.000155465 0.001263855 -0.000317980 + 23 H : 0.001663346 -0.000888358 0.000418940 + 24 H : 0.000067882 -0.001001693 -0.000152366 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0006307454 0.0005464750 -0.0000513785 + +Norm of the Cartesian gradient ... 0.0203905373 +RMS gradient ... 0.0024030479 +MAX gradient ... 0.0083263984 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.697 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.7%) +RI-J Coulomb gradient .... 0.142 sec ( 20.4%) +XC gradient .... 0.496 sec ( 71.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646075230 Eh +Current gradient norm .... 0.020390537 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.970906748 +Lowest eigenvalues of augmented Hessian: + -0.000959726 0.001625119 0.008441547 0.011392799 0.012909332 +Length of the computed step .... 0.246633265 +The final length of the internal step .... 0.246633265 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0229986706 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0678506884 RMS(Int)= 0.5812408114 + Iter 5: RMS(Cart)= 0.0000000530 RMS(Int)= 0.0000000269 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000509052 +Previously predicted energy change .... -0.000802323 +Actually observed energy change .... -0.000847348 +Ratio of predicted to observed change .... 1.056117905 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008473476 0.0000050000 NO + RMS gradient 0.0013019225 0.0001000000 NO + MAX gradient 0.0048460061 0.0003000000 NO + RMS step 0.0229986706 0.0020000000 NO + MAX step 0.0685102290 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0104 Max(Angles) 2.02 + Max(Dihed) 3.93 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5063 0.001416 0.0045 1.5108 + 2. B(C 2,C 1) 1.5394 0.000183 -0.0041 1.5353 + 3. B(C 3,C 2) 1.5492 -0.000423 0.0104 1.5596 + 4. B(C 4,C 3) 1.5149 -0.001379 -0.0005 1.5144 + 5. B(C 5,C 4) 1.3528 -0.003023 0.0067 1.3595 + 6. B(C 6,C 5) 1.4712 0.002203 0.0066 1.4778 + 7. B(C 7,C 6) 1.3507 -0.004846 0.0079 1.3585 + 8. B(C 8,C 7) 1.4991 -0.004011 0.0064 1.5055 + 9. B(C 8,C 3) 1.5349 -0.004526 0.0086 1.5435 + 10. B(C 9,C 0) 1.3442 -0.000109 0.0037 1.3479 + 11. B(H 10,C 0) 1.1052 -0.000711 0.0019 1.1070 + 12. B(H 11,C 1) 1.1158 0.000048 0.0009 1.1168 + 13. B(H 12,C 1) 1.1080 -0.000589 0.0013 1.1094 + 14. B(H 13,C 2) 1.1123 0.000315 -0.0008 1.1114 + 15. B(H 14,C 2) 1.1127 -0.000294 0.0015 1.1142 + 16. B(H 15,C 3) 1.1122 -0.000175 -0.0011 1.1111 + 17. B(H 16,C 4) 1.1024 0.000276 0.0000 1.1025 + 18. B(H 17,C 5) 1.1011 -0.000222 0.0004 1.1015 + 19. B(H 18,C 6) 1.1010 -0.000173 0.0008 1.1017 + 20. B(H 19,C 7) 1.1034 0.000336 -0.0004 1.1029 + 21. B(H 20,C 8) 1.1183 0.000430 -0.0021 1.1162 + 22. B(H 21,C 8) 1.1127 0.000190 -0.0019 1.1108 + 23. B(H 22,C 9) 1.1032 -0.000167 0.0005 1.1036 + 24. B(H 23,C 9) 1.1022 0.000155 0.0004 1.1026 + 25. A(C 9,C 0,H 10) 118.50 -0.000071 0.82 119.33 + 26. A(C 1,C 0,C 9) 124.57 -0.002698 -0.20 124.37 + 27. A(C 1,C 0,H 10) 116.92 0.002769 -0.62 116.29 + 28. A(C 2,C 1,H 12) 110.80 0.001092 0.10 110.90 + 29. A(C 2,C 1,H 11) 108.49 0.000721 1.02 109.52 + 30. A(C 0,C 1,H 11) 108.77 -0.000017 -0.73 108.04 + 31. A(H 11,C 1,H 12) 106.94 -0.000165 -0.22 106.71 + 32. A(C 0,C 1,H 12) 109.95 0.001215 -1.03 108.92 + 33. A(C 0,C 1,C 2) 111.74 -0.002759 0.85 112.59 + 34. A(H 13,C 2,H 14) 105.90 -0.000951 0.24 106.14 + 35. A(C 3,C 2,H 14) 108.63 0.001228 -0.57 108.06 + 36. A(C 1,C 2,C 3) 114.28 -0.001440 0.60 114.88 + 37. A(C 1,C 2,H 14) 109.74 0.000836 0.51 110.25 + 38. A(C 3,C 2,H 13) 108.93 0.000491 -0.48 108.45 + 39. A(C 1,C 2,H 13) 109.04 -0.000140 -0.34 108.70 + 40. A(C 2,C 3,C 4) 109.80 -0.001970 -0.08 109.72 + 41. A(C 2,C 3,H 15) 106.65 -0.000390 -0.64 106.01 + 42. A(C 8,C 3,H 15) 108.52 -0.000452 0.60 109.11 + 43. A(C 4,C 3,C 8) 111.08 0.000276 -0.39 110.69 + 44. A(C 2,C 3,C 8) 112.01 0.002131 -0.51 111.50 + 45. A(C 4,C 3,H 15) 108.62 0.000360 1.10 109.72 + 46. A(C 5,C 4,H 16) 121.07 0.000951 -1.28 119.79 + 47. A(C 3,C 4,H 16) 117.49 -0.002583 1.08 118.57 + 48. A(C 3,C 4,C 5) 121.28 0.001635 0.14 121.41 + 49. A(C 6,C 5,H 17) 119.06 0.001303 -0.35 118.71 + 50. A(C 4,C 5,H 17) 120.99 0.001520 0.32 121.30 + 51. A(C 4,C 5,C 6) 119.95 -0.002823 0.04 119.99 + 52. A(C 5,C 6,H 18) 119.13 0.000379 -0.00 119.13 + 53. A(C 5,C 6,C 7) 119.99 -0.001030 -0.26 119.72 + 54. A(C 7,C 6,H 18) 120.81 0.000637 0.30 121.11 + 55. A(C 6,C 7,C 8) 121.54 0.003288 -0.15 121.39 + 56. A(C 8,C 7,H 19) 117.78 -0.002797 0.78 118.56 + 57. A(C 6,C 7,H 19) 120.57 -0.000496 -0.67 119.89 + 58. A(C 3,C 8,C 7) 112.77 -0.001738 -0.25 112.52 + 59. A(H 20,C 8,H 21) 103.37 -0.001858 1.02 104.39 + 60. A(C 7,C 8,H 21) 110.59 0.001341 0.42 111.01 + 61. A(C 3,C 8,H 21) 109.16 -0.000029 0.99 110.15 + 62. A(C 7,C 8,H 20) 109.54 0.001310 -1.28 108.26 + 63. A(C 3,C 8,H 20) 111.00 0.001009 -0.76 110.24 + 64. A(H 22,C 9,H 23) 115.77 -0.002020 2.02 117.79 + 65. A(C 0,C 9,H 23) 121.87 0.000037 -0.85 121.02 + 66. A(C 0,C 9,H 22) 122.36 0.001984 -1.17 121.19 + 67. D(C 2,C 1,C 0,C 9) 116.78 0.000393 -0.05 116.73 + 68. D(H 11,C 1,C 0,H 10) 57.82 -0.000432 1.07 58.89 + 69. D(C 2,C 1,C 0,H 10) -61.93 0.000392 -0.26 -62.18 + 70. D(H 11,C 1,C 0,C 9) -123.48 -0.000431 1.28 -122.19 + 71. D(H 12,C 1,C 0,C 9) -6.69 0.000046 -0.03 -6.72 + 72. D(C 3,C 2,C 1,H 11) 49.36 0.000617 3.65 53.01 + 73. D(H 13,C 2,C 1,H 12) 54.40 -0.000702 2.82 57.22 + 74. D(C 3,C 2,C 1,C 0) 169.27 -0.000631 3.93 173.19 + 75. D(H 13,C 2,C 1,C 0) -68.59 -0.001095 3.48 -65.11 + 76. D(H 13,C 2,C 1,H 11) 171.51 0.000153 3.20 174.70 + 77. D(C 3,C 2,C 1,H 12) -67.74 -0.000238 3.27 -64.48 + 78. D(C 4,C 3,C 2,H 14) 179.16 -0.000036 3.38 182.54 + 79. D(C 8,C 3,C 2,C 1) -179.81 -0.000626 1.79 -178.02 + 80. D(C 4,C 3,C 2,C 1) 56.28 -0.001050 2.73 59.01 + 81. D(C 4,C 3,C 2,H 13) -65.93 -0.000243 3.10 -62.82 + 82. D(C 8,C 3,C 2,H 14) -56.93 0.000388 2.44 -54.49 + 83. D(C 8,C 3,C 2,H 13) 57.98 0.000180 2.16 60.15 + 84. D(C 5,C 4,C 3,H 15) -150.92 -0.000630 1.30 -149.62 + 85. D(C 5,C 4,C 3,C 8) -31.64 -0.000793 2.44 -29.20 + 86. D(C 5,C 4,C 3,C 2) 92.81 0.000722 1.50 94.31 + 87. D(H 16,C 4,C 3,C 8) 152.94 -0.000857 2.55 155.49 + 88. D(H 16,C 4,C 3,C 2) -82.61 0.000658 1.61 -81.00 + 89. D(H 17,C 5,C 4,H 16) -0.29 0.000015 0.05 -0.24 + 90. D(H 17,C 5,C 4,C 3) -175.55 0.000108 0.11 -175.43 + 91. D(C 6,C 5,C 4,H 16) 179.62 -0.000239 -0.22 179.41 + 92. D(C 6,C 5,C 4,C 3) 4.37 -0.000146 -0.16 4.21 + 93. D(H 18,C 6,C 5,H 17) 10.44 -0.000112 -1.15 9.29 + 94. D(H 18,C 6,C 5,C 4) -169.48 0.000137 -0.88 -170.36 + 95. D(C 7,C 6,C 5,H 17) -166.51 0.000167 -2.26 -168.77 + 96. D(C 7,C 6,C 5,C 4) 13.57 0.000416 -1.99 11.58 + 97. D(C 8,C 7,C 6,C 5) -0.81 -0.000316 1.40 0.59 + 98. D(H 19,C 7,C 6,H 18) -1.67 -0.000219 0.30 -1.37 + 99. D(H 19,C 7,C 6,C 5) 175.23 -0.000513 1.41 176.64 + 100. D(C 8,C 7,C 6,H 18) -177.70 -0.000022 0.28 -177.42 + 101. D(H 21,C 8,C 7,C 6) -149.79 0.000054 -0.21 -150.00 + 102. D(H 20,C 8,C 7,H 19) -79.22 0.000926 -0.97 -80.20 + 103. D(C 3,C 8,C 7,H 19) 156.62 -0.000123 1.20 157.82 + 104. D(C 3,C 8,C 7,C 6) -27.24 -0.000235 1.17 -26.07 + 105. D(H 20,C 8,C 3,H 15) 37.07 -0.000873 1.02 38.09 + 106. D(H 20,C 8,C 3,C 4) -82.27 -0.001196 -0.44 -82.71 + 107. D(H 20,C 8,C 3,C 2) 154.54 -0.000384 0.33 154.87 + 108. D(H 20,C 8,C 7,C 6) 96.92 0.000814 -1.00 95.92 + 109. D(C 7,C 8,C 3,H 15) 160.42 0.000326 -1.44 158.98 + 110. D(C 7,C 8,C 3,C 4) 41.08 0.000003 -2.90 38.18 + 111. D(C 7,C 8,C 3,C 2) -82.11 0.000815 -2.13 -84.24 + 112. D(H 23,C 9,C 0,H 10) -0.12 0.000187 -0.47 -0.59 + 113. D(H 23,C 9,C 0,C 1) -178.81 0.000154 -0.67 -179.47 + 114. D(H 22,C 9,C 0,H 10) 179.85 0.000095 -0.27 179.57 + 115. D(H 22,C 9,C 0,C 1) 1.16 0.000061 -0.47 0.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.401 %) +Internal coordinates : 0.000 s ( 0.441 %) +B/P matrices and projection : 0.001 s (17.228 %) +Hessian update/contruction : 0.000 s ( 4.788 %) +Making the step : 0.001 s (13.622 %) +Converting the step to Cartesian: 0.000 s ( 1.542 %) +Storing new data : 0.000 s ( 0.401 %) +Checking convergence : 0.000 s ( 0.421 %) +Final printing : 0.003 s (61.158 %) +Total time : 0.005 s + +Time for energy+gradient : 5.322 s +Time for complete geometry iter : 5.949 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.037534 -0.137014 -0.154890 + C 1.690574 0.223710 -0.736298 + C 0.626247 0.461129 0.344437 + C -0.738838 0.997749 -0.185635 + C -1.312442 0.016049 -1.187805 + C -2.197821 -0.948616 -0.824850 + C -2.704070 -1.008807 0.559995 + C -2.478087 0.027004 1.407280 + C -1.727449 1.258549 0.973356 + C 3.661170 -1.315346 -0.353512 + H 3.515084 0.627745 0.487474 + H 1.814924 1.150101 -1.347418 + H 1.373745 -0.578222 -1.434331 + H 0.443939 -0.494879 0.881184 + H 1.005767 1.177764 1.108546 + H -0.516159 1.960500 -0.693702 + H -0.934424 0.045084 -2.223026 + H -2.548427 -1.702297 -1.547576 + H -3.291270 -1.885192 0.877756 + H -2.905821 0.004879 2.423637 + H -2.475634 2.029742 0.671047 + H -1.190089 1.716174 1.831055 + H 3.209794 -2.102056 -0.982276 + H 4.641755 -1.523746 0.105552 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.740107 -0.258919 -0.292700 + 1 C 6.0000 0 12.011 3.194723 0.422750 -1.391402 + 2 C 6.0000 0 12.011 1.183435 0.871408 0.650891 + 3 C 6.0000 0 12.011 -1.396201 1.885472 -0.350800 + 4 C 6.0000 0 12.011 -2.480157 0.030329 -2.244625 + 5 C 6.0000 0 12.011 -4.153280 -1.792625 -1.558741 + 6 C 6.0000 0 12.011 -5.109952 -1.906369 1.058238 + 7 C 6.0000 0 12.011 -4.682906 0.051030 2.659374 + 8 C 6.0000 0 12.011 -3.264406 2.378314 1.839376 + 9 C 6.0000 0 12.011 6.918609 -2.485644 -0.668040 + 10 H 1.0000 0 1.008 6.642546 1.186266 0.921191 + 11 H 1.0000 0 1.008 3.429709 2.173376 -2.546251 + 12 H 1.0000 0 1.008 2.596003 -1.092682 -2.710492 + 13 H 1.0000 0 1.008 0.838924 -0.935186 1.665197 + 14 H 1.0000 0 1.008 1.900624 2.225651 2.094849 + 15 H 1.0000 0 1.008 -0.975399 3.704807 -1.310907 + 16 H 1.0000 0 1.008 -1.765806 0.085196 -4.200911 + 17 H 1.0000 0 1.008 -4.815830 -3.216876 -2.924494 + 18 H 1.0000 0 1.008 -6.219599 -3.562497 1.658719 + 19 H 1.0000 0 1.008 -5.491205 0.009221 4.580010 + 20 H 1.0000 0 1.008 -4.678270 3.835656 1.268096 + 21 H 1.0000 0 1.008 -2.248943 3.243099 3.460193 + 22 H 1.0000 0 1.008 6.065632 -3.972311 -1.856232 + 23 H 1.0000 0 1.008 8.771645 -2.879462 0.199465 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.510780348817 0.00000000 0.00000000 + C 2 1 0 1.535301093334 112.58734601 0.00000000 + C 3 2 1 1.559612936125 114.88082907 173.20280023 + C 4 3 2 1.515618514520 109.45878882 58.77585331 + C 5 4 3 1.358753293654 121.99467196 94.21430477 + C 6 5 4 1.475706240951 120.21011625 4.28647016 + C 7 6 5 1.357153160195 119.84250439 11.71315003 + C 8 7 6 1.506137700303 121.81630196 0.52272871 + C 1 2 3 1.347901264843 124.36919384 116.73355443 + H 1 2 3 1.107041788884 116.29286782 297.82437909 + H 2 1 3 1.116750122102 108.02235020 121.05727634 + H 2 1 3 1.109380556987 108.91538137 236.56705520 + H 3 2 1 1.111434144187 108.70184420 294.89475390 + H 3 2 1 1.114209852890 110.24732906 50.84566829 + H 4 3 2 1.111128736126 106.14819133 300.61921352 + H 5 4 3 1.102463169922 118.29885722 278.99767434 + H 6 5 4 1.101495151550 121.19296340 184.65339046 + H 7 6 5 1.101737939519 119.07441745 189.66569077 + H 8 7 6 1.102917443654 119.69776625 176.56131199 + H 9 8 7 1.116202694982 107.99342683 95.94897125 + H 9 8 7 1.110776232359 110.82507114 209.73777068 + H 10 1 2 1.103629439796 121.19050319 0.69354729 + H 10 1 2 1.102594964057 121.02106716 180.52705140 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.854961107775 0.00000000 0.00000000 + C 2 1 0 2.901298599512 112.58734601 0.00000000 + C 3 2 1 2.947241324197 114.88082907 173.20280023 + C 4 3 2 2.864103915942 109.45878882 58.77585331 + C 5 4 3 2.567671608569 121.99467196 94.21430477 + C 6 5 4 2.788680649515 120.21011625 4.28647016 + C 7 6 5 2.564647794553 119.84250439 11.71315003 + C 8 7 6 2.846187773546 121.81630196 0.52272871 + C 1 2 3 2.547164246119 124.36919384 116.73355443 + H 1 2 3 2.092005799797 116.29286782 297.82437909 + H 2 1 3 2.110351890796 108.02235020 121.05727634 + H 2 1 3 2.096425431002 108.91538137 236.56705520 + H 3 2 1 2.100306148402 108.70184420 294.89475390 + H 3 2 1 2.105551477679 110.24732906 50.84566829 + H 4 3 2 2.099729010808 106.14819133 300.61921352 + H 5 4 3 2.083353463887 118.29885722 278.99767434 + H 6 5 4 2.081524174271 121.19296340 184.65339046 + H 7 6 5 2.081982977042 119.07441745 189.66569077 + H 8 7 6 2.084211916830 119.69776625 176.56131199 + H 9 8 7 2.109317403461 107.99342683 95.94897125 + H 9 8 7 2.099062875227 110.82507114 209.73777068 + H 10 1 2 2.085557394546 121.19050319 0.69354729 + H 10 1 2 2.083602518708 121.02106716 180.52705140 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4695 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11775 + la=0 lb=0: 1560 shell pairs + la=1 lb=0: 1771 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 507 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 491.324595691218 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.327e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104782 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6183889657668260 0.00e+00 6.95e-04 4.03e-03 2.03e-02 0.700 0.1 + 2 -388.6195668575295485 -1.18e-03 6.52e-04 3.88e-03 1.58e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6204736402569324 -9.07e-04 5.14e-04 3.03e-03 1.15e-02 0.700 0.1 + 4 -388.6211172477713944 -6.44e-04 1.28e-03 7.53e-03 8.25e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6226281857149161 -1.51e-03 5.75e-05 3.57e-04 2.02e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6226292950129846 -1.11e-06 5.21e-05 2.49e-04 6.53e-05 0.1 + 7 -388.6226294475527538 -1.53e-07 2.56e-05 1.59e-04 8.41e-05 0.1 + 8 -388.6226296326055945 -1.85e-07 1.30e-05 6.88e-05 2.05e-05 0.1 + 9 -388.6226296425500095 -9.94e-09 7.98e-06 6.50e-05 3.63e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62262965187244 Eh -10574.95937 eV + +Components: +Nuclear Repulsion : 491.32459569121772 Eh 13369.62195 eV +Electronic Energy : -879.94722534309017 Eh -23944.58132 eV +One Electron Energy: -1496.92072098302174 Eh -40733.28366 eV +Two Electron Energy: 616.97349563993157 Eh 16788.70234 eV + +Virial components: +Potential Energy : -772.43858176726144 Eh -21019.12240 eV +Kinetic Energy : 383.81595211538894 Eh 10444.16303 eV +Virial Ratio : 2.01252339177148 + +DFT components: +N(Alpha) : 37.000074445235 electrons +N(Beta) : 37.000074445235 electrons +N(Total) : 74.000148890471 electrons +E(X) : -56.302154404251 Eh +E(C) : -2.425481423573 Eh +E(XC) : -58.727635827824 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.9444e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5038e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.9769e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0226e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.6331e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0960e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023557325 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646186977034 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000355527 -0.000020435 0.000009205 + 2 C : 0.000330415 0.000069243 -0.000157528 + 3 C : 0.000270139 0.000174903 0.000141735 + 4 C : -0.000049692 0.000270690 -0.000049685 + 5 C : -0.000204887 -0.000038179 -0.000388012 + 6 C : -0.000347587 -0.000321750 -0.000266222 + 7 C : -0.000380908 -0.000309535 0.000101635 + 8 C : -0.000346336 -0.000026439 0.000334553 + 9 C : -0.000178685 0.000324947 0.000241181 + 10 C : 0.000331706 -0.000230525 -0.000026051 + 11 H : 0.000090232 -0.000000090 0.000011767 + 12 H : 0.000097041 0.000052317 -0.000048833 + 13 H : 0.000116586 -0.000017155 -0.000045516 + 14 H : 0.000083583 -0.000012043 0.000058805 + 15 H : 0.000080648 0.000065057 0.000065692 + 16 H : -0.000007034 0.000120704 -0.000041058 + 17 H : -0.000053553 -0.000013771 -0.000168176 + 18 H : -0.000060261 -0.000092374 -0.000083303 + 19 H : -0.000074996 -0.000092881 0.000036660 + 20 H : -0.000075541 -0.000012921 0.000115470 + 21 H : -0.000069872 0.000116394 0.000051648 + 22 H : -0.000034465 0.000098662 0.000106058 + 23 H : 0.000076031 -0.000066387 -0.000008405 + 24 H : 0.000051907 -0.000038430 0.000008379 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0014226153 +RMS gradient ... 0.0001676568 +MAX gradient ... 0.0003880118 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003023098 0.004731339 0.003150476 + 2 C : -0.006843109 -0.002315269 -0.001668829 + 3 C : 0.005232757 0.000818570 -0.000224919 + 4 C : -0.005010146 0.004183777 -0.002258381 + 5 C : 0.002427959 0.001434454 0.003741207 + 6 C : -0.000164073 -0.002953582 -0.008419764 + 7 C : -0.003678939 -0.003082782 0.006496854 + 8 C : 0.001871677 0.003040634 -0.002799598 + 9 C : 0.000440079 -0.000203902 0.002174780 + 10 C : -0.000119318 -0.004984518 -0.002422496 + 11 H : 0.000155428 0.000375239 0.000186441 + 12 H : 0.001833910 0.000121050 -0.000441273 + 13 H : 0.001217977 -0.000144136 -0.000193957 + 14 H : -0.000085365 -0.000157205 -0.000746707 + 15 H : -0.000703805 -0.000056762 0.001291613 + 16 H : 0.001518938 -0.000519421 0.000714603 + 17 H : -0.000135220 -0.000412019 -0.000185319 + 18 H : -0.000503621 -0.000641970 0.000691989 + 19 H : -0.000041596 -0.000685837 -0.000221242 + 20 H : -0.000654566 -0.000247441 -0.000203031 + 21 H : 0.000816234 0.000010089 0.001119783 + 22 H : -0.000619601 0.000668832 -0.000309974 + 23 H : -0.000663008 -0.000020415 -0.000328883 + 24 H : 0.000684309 0.001041275 0.000856626 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0004371621 0.0001777928 0.0002214512 + +Norm of the Cartesian gradient ... 0.0203619794 +RMS gradient ... 0.0023996823 +MAX gradient ... 0.0084197643 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.685 sec + +Densities .... 0.001 sec ( 0.2%) +One electron gradient .... 0.025 sec ( 3.7%) +RI-J Coulomb gradient .... 0.144 sec ( 21.0%) +XC gradient .... 0.482 sec ( 70.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646186977 Eh +Current gradient norm .... 0.020361979 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.932948837 +Lowest eigenvalues of augmented Hessian: + -0.001314010 0.002644184 0.010101817 0.011388098 0.013843136 +Length of the computed step .... 0.385882879 +The final length of the internal step .... 0.385882879 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0359837640 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0833078738 RMS(Int)= 0.0354185119 + Iter 5: RMS(Cart)= 0.0000000748 RMS(Int)= 0.0000000544 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000754837 +Previously predicted energy change .... -0.000509052 +Actually observed energy change .... -0.000111747 +Ratio of predicted to observed change .... 0.219519548 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001117469 0.0000050000 NO + RMS gradient 0.0012666474 0.0001000000 NO + MAX gradient 0.0055732116 0.0003000000 NO + RMS step 0.0359837640 0.0020000000 NO + MAX step 0.1152611500 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0106 Max(Angles) 1.08 + Max(Dihed) 6.60 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5108 0.003028 -0.0078 1.5030 + 2. B(C 2,C 1) 1.5353 0.000296 0.0032 1.5385 + 3. B(C 3,C 2) 1.5596 0.003296 -0.0074 1.5522 + 4. B(C 4,C 3) 1.5156 0.001088 0.0046 1.5202 + 5. B(C 5,C 4) 1.3588 0.003597 -0.0012 1.3576 + 6. B(C 6,C 5) 1.4757 0.005573 -0.0106 1.4651 + 7. B(C 7,C 6) 1.3572 0.002461 0.0002 1.3574 + 8. B(C 8,C 7) 1.5061 0.000448 0.0044 1.5105 + 9. B(C 8,C 3) 1.5455 0.000730 0.0028 1.5484 + 10. B(C 9,C 0) 1.3479 0.003705 -0.0027 1.3452 + 11. B(H 10,C 0) 1.1070 0.000434 0.0005 1.1076 + 12. B(H 11,C 1) 1.1168 0.000546 -0.0009 1.1159 + 13. B(H 12,C 1) 1.1094 -0.000124 0.0010 1.1104 + 14. B(H 13,C 2) 1.1114 -0.000209 -0.0006 1.1109 + 15. B(H 14,C 2) 1.1142 0.000610 -0.0001 1.1141 + 16. B(H 15,C 3) 1.1111 -0.000472 0.0006 1.1117 + 17. B(H 16,C 4) 1.1025 0.000118 -0.0008 1.1016 + 18. B(H 17,C 5) 1.1015 0.000145 0.0004 1.1019 + 19. B(H 18,C 6) 1.1017 0.000502 -0.0001 1.1016 + 20. B(H 19,C 7) 1.1029 0.000070 -0.0009 1.1020 + 21. B(H 20,C 8) 1.1162 -0.000846 0.0009 1.1171 + 22. B(H 21,C 8) 1.1108 -0.000261 -0.0001 1.1107 + 23. B(H 22,C 9) 1.1036 0.000477 0.0002 1.1038 + 24. B(H 23,C 9) 1.1026 0.000767 -0.0008 1.1018 + 25. A(C 9,C 0,H 10) 119.33 0.001576 -0.65 118.68 + 26. A(C 1,C 0,C 9) 124.37 -0.002987 1.02 125.39 + 27. A(C 1,C 0,H 10) 116.29 0.001414 -0.38 115.92 + 28. A(C 2,C 1,H 12) 110.90 0.001155 -0.80 110.10 + 29. A(C 2,C 1,H 11) 109.52 0.001387 -0.90 108.62 + 30. A(C 0,C 1,H 11) 108.02 -0.001545 1.08 109.10 + 31. A(H 11,C 1,H 12) 106.69 -0.000182 -0.05 106.63 + 32. A(C 0,C 1,H 12) 108.92 -0.000664 0.30 109.21 + 33. A(C 0,C 1,C 2) 112.59 -0.000225 0.34 112.93 + 34. A(H 13,C 2,H 14) 106.14 -0.000302 0.31 106.44 + 35. A(C 3,C 2,H 14) 108.05 -0.000285 -0.08 107.97 + 36. A(C 1,C 2,C 3) 114.88 0.000706 -0.16 114.72 + 37. A(C 1,C 2,H 14) 110.25 0.001025 -0.97 109.28 + 38. A(C 3,C 2,H 13) 108.45 -0.000252 0.43 108.89 + 39. A(C 1,C 2,H 13) 108.70 -0.000982 0.50 109.20 + 40. A(C 2,C 3,C 4) 109.46 -0.001761 0.43 109.89 + 41. A(C 2,C 3,H 15) 106.15 -0.001218 1.08 107.23 + 42. A(C 8,C 3,H 15) 108.96 0.000573 -0.38 108.58 + 43. A(C 4,C 3,C 8) 111.29 -0.000118 0.01 111.29 + 44. A(C 2,C 3,C 8) 111.29 0.001442 -0.46 110.83 + 45. A(C 4,C 3,H 15) 109.56 0.001061 -0.66 108.90 + 46. A(C 5,C 4,H 16) 119.54 -0.001740 0.76 120.30 + 47. A(C 3,C 4,H 16) 118.30 -0.000889 0.01 118.31 + 48. A(C 3,C 4,C 5) 121.99 0.002658 -0.75 121.24 + 49. A(C 6,C 5,H 17) 118.60 0.000208 -0.13 118.46 + 50. A(C 4,C 5,H 17) 121.19 0.002363 -0.69 120.50 + 51. A(C 4,C 5,C 6) 120.21 -0.002570 0.82 121.03 + 52. A(C 5,C 6,H 18) 119.07 0.000481 -0.12 118.95 + 53. A(C 5,C 6,C 7) 119.84 -0.001974 0.57 120.41 + 54. A(C 7,C 6,H 18) 121.05 0.001496 -0.45 120.60 + 55. A(C 6,C 7,C 8) 121.82 0.003187 -0.97 120.85 + 56. A(C 8,C 7,H 19) 118.37 -0.001056 0.39 118.76 + 57. A(C 6,C 7,H 19) 119.70 -0.002115 0.60 120.30 + 58. A(C 3,C 8,C 7) 113.38 -0.000593 0.56 113.94 + 59. A(H 20,C 8,H 21) 104.40 -0.001015 0.58 104.98 + 60. A(C 7,C 8,H 21) 110.83 0.000809 -0.14 110.68 + 61. A(C 3,C 8,H 21) 109.82 0.000553 -0.51 109.31 + 62. A(C 7,C 8,H 20) 107.99 -0.000007 -0.23 107.76 + 63. A(C 3,C 8,H 20) 110.01 0.000210 -0.34 109.68 + 64. A(H 22,C 9,H 23) 117.79 0.001296 -1.04 116.75 + 65. A(C 0,C 9,H 23) 121.02 -0.001404 0.69 121.71 + 66. A(C 0,C 9,H 22) 121.19 0.000108 0.35 121.54 + 67. D(C 2,C 1,C 0,C 9) 116.73 0.000005 -0.54 116.19 + 68. D(H 11,C 1,C 0,H 10) 58.88 0.000319 -0.54 58.35 + 69. D(C 2,C 1,C 0,H 10) -62.18 -0.000224 -0.28 -62.46 + 70. D(H 11,C 1,C 0,C 9) -122.21 0.000549 -0.79 -123.00 + 71. D(H 12,C 1,C 0,C 9) -6.70 -0.000840 0.03 -6.67 + 72. D(C 3,C 2,C 1,H 11) 53.00 0.001052 -1.89 51.11 + 73. D(H 13,C 2,C 1,H 12) 57.22 -0.000853 -0.04 57.17 + 74. D(C 3,C 2,C 1,C 0) 173.20 -0.000095 -0.91 172.29 + 75. D(H 13,C 2,C 1,C 0) -65.11 -0.000678 -0.10 -65.21 + 76. D(H 13,C 2,C 1,H 11) 174.70 0.000468 -1.08 173.61 + 77. D(C 3,C 2,C 1,H 12) -64.48 -0.000269 -0.85 -65.33 + 78. D(C 4,C 3,C 2,H 14) -177.69 0.000976 -1.68 -179.37 + 79. D(C 8,C 3,C 2,C 1) -177.79 -0.001035 -0.25 -178.04 + 80. D(C 4,C 3,C 2,C 1) 58.78 -0.000634 -0.28 58.50 + 81. D(C 4,C 3,C 2,H 13) -63.05 0.000347 -1.13 -64.18 + 82. D(C 8,C 3,C 2,H 14) -54.26 0.000575 -1.65 -55.91 + 83. D(C 8,C 3,C 2,H 13) 60.38 -0.000055 -1.10 59.28 + 84. D(C 5,C 4,C 3,H 15) -149.78 -0.000971 -3.77 -153.55 + 85. D(C 5,C 4,C 3,C 8) -29.22 0.000374 -4.62 -33.84 + 86. D(C 5,C 4,C 3,C 2) 94.21 0.000893 -4.90 89.31 + 87. D(H 16,C 4,C 3,C 8) 155.57 0.000054 -4.19 151.38 + 88. D(H 16,C 4,C 3,C 2) -81.00 0.000573 -4.47 -85.48 + 89. D(H 17,C 5,C 4,H 16) -0.19 0.000237 -0.20 -0.39 + 90. D(H 17,C 5,C 4,C 3) -175.35 -0.000129 0.22 -175.13 + 91. D(C 6,C 5,C 4,H 16) 179.45 0.000278 0.01 179.45 + 92. D(C 6,C 5,C 4,C 3) 4.29 -0.000089 0.43 4.71 + 93. D(H 18,C 6,C 5,H 17) 9.31 -0.000029 2.23 11.54 + 94. D(H 18,C 6,C 5,C 4) -170.33 -0.000076 2.01 -168.33 + 95. D(C 7,C 6,C 5,H 17) -168.64 -0.000176 2.42 -166.22 + 96. D(C 7,C 6,C 5,C 4) 11.71 -0.000224 2.20 13.91 + 97. D(C 8,C 7,C 6,C 5) 0.52 -0.000195 0.24 0.77 + 98. D(H 19,C 7,C 6,H 18) -1.35 -0.000111 0.12 -1.23 + 99. D(H 19,C 7,C 6,C 5) 176.56 0.000016 -0.06 176.51 + 100. D(C 8,C 7,C 6,H 18) -177.39 -0.000322 0.42 -176.97 + 101. D(H 21,C 8,C 7,C 6) -150.26 -0.000313 -4.45 -154.71 + 102. D(H 20,C 8,C 7,H 19) -80.14 0.000313 -4.57 -84.71 + 103. D(C 3,C 8,C 7,H 19) 157.69 0.000439 -4.50 153.19 + 104. D(C 3,C 8,C 7,C 6) -26.22 0.000604 -4.80 -31.02 + 105. D(H 20,C 8,C 3,H 15) 38.10 0.000479 5.56 43.65 + 106. D(H 20,C 8,C 3,C 4) -82.81 -0.001148 6.60 -76.21 + 107. D(H 20,C 8,C 3,C 2) 154.81 0.000179 6.36 161.17 + 108. D(H 20,C 8,C 7,C 6) 95.95 0.000477 -4.86 91.09 + 109. D(C 7,C 8,C 3,H 15) 159.14 0.000216 5.54 164.68 + 110. D(C 7,C 8,C 3,C 4) 38.23 -0.001411 6.59 44.82 + 111. D(C 7,C 8,C 3,C 2) -84.15 -0.000084 6.35 -77.81 + 112. D(H 23,C 9,C 0,H 10) -0.59 0.000101 -0.08 -0.67 + 113. D(H 23,C 9,C 0,C 1) -179.47 -0.000131 0.18 -179.29 + 114. D(H 22,C 9,C 0,H 10) 179.57 0.000078 -0.01 179.56 + 115. D(H 22,C 9,C 0,C 1) 0.69 -0.000154 0.25 0.94 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.934 %) +Internal coordinates : 0.000 s ( 1.303 %) +B/P matrices and projection : 0.002 s (33.739 %) +Hessian update/contruction : 0.000 s ( 6.431 %) +Making the step : 0.001 s (21.942 %) +Converting the step to Cartesian: 0.000 s ( 2.368 %) +Storing new data : 0.000 s ( 0.521 %) +Checking convergence : 0.000 s ( 0.760 %) +Final printing : 0.001 s (31.914 %) +Total time : 0.005 s + +Time for energy+gradient : 4.792 s +Time for complete geometry iter : 5.438 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.010512 -0.162735 -0.143769 + C 1.676358 0.208417 -0.727999 + C 0.600528 0.454839 0.343814 + C -0.738595 1.021888 -0.199002 + C -1.336881 0.074644 -1.223890 + C -2.180674 -0.916151 -0.833218 + C -2.608999 -1.026638 0.566863 + C -2.399527 0.003282 1.429315 + C -1.742134 1.274229 0.948188 + C 3.637443 -1.339915 -0.318968 + H 3.488282 0.603627 0.497444 + H 1.789749 1.135880 -1.338028 + H 1.346150 -0.591818 -1.423345 + H 0.396621 -0.495354 0.881968 + H 0.994024 1.169155 1.102827 + H -0.505515 1.990532 -0.692233 + H -1.008617 0.153235 -2.272554 + H -2.556527 -1.653857 -1.560350 + H -3.131298 -1.938949 0.896227 + H -2.767031 -0.049860 2.466844 + H -2.542145 1.976411 0.609203 + H -1.234837 1.800744 1.784314 + H 3.200797 -2.139468 -0.942204 + H 4.612320 -1.552135 0.148555 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.689043 -0.307524 -0.271684 + 1 C 6.0000 0 12.011 3.167858 0.393851 -1.375719 + 2 C 6.0000 0 12.011 1.134834 0.859522 0.649714 + 3 C 6.0000 0 12.011 -1.395743 1.931089 -0.376060 + 4 C 6.0000 0 12.011 -2.526339 0.141057 -2.312817 + 5 C 6.0000 0 12.011 -4.120877 -1.731275 -1.574553 + 6 C 6.0000 0 12.011 -4.930294 -1.940065 1.071216 + 7 C 6.0000 0 12.011 -4.534448 0.006201 2.701013 + 8 C 6.0000 0 12.011 -3.292157 2.407944 1.791815 + 9 C 6.0000 0 12.011 6.873770 -2.532071 -0.602763 + 10 H 1.0000 0 1.008 6.591897 1.140689 0.940033 + 11 H 1.0000 0 1.008 3.382135 2.146502 -2.528506 + 12 H 1.0000 0 1.008 2.543855 -1.118375 -2.689732 + 13 H 1.0000 0 1.008 0.749504 -0.936084 1.666678 + 14 H 1.0000 0 1.008 1.878434 2.209383 2.084041 + 15 H 1.0000 0 1.008 -0.955285 3.761560 -1.308132 + 16 H 1.0000 0 1.008 -1.906010 0.289571 -4.294505 + 17 H 1.0000 0 1.008 -4.831136 -3.125338 -2.948634 + 18 H 1.0000 0 1.008 -5.917296 -3.664082 1.693624 + 19 H 1.0000 0 1.008 -5.228931 -0.094221 4.661659 + 20 H 1.0000 0 1.008 -4.803958 3.734876 1.151227 + 21 H 1.0000 0 1.008 -2.333503 3.402913 3.371866 + 22 H 1.0000 0 1.008 6.048629 -4.043010 -1.780507 + 23 H 1.0000 0 1.008 8.716022 -2.933109 0.280727 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503011633365 0.00000000 0.00000000 + C 2 1 0 1.538479002878 112.92166573 0.00000000 + C 3 2 1 1.552239232089 114.71855178 172.27837374 + C 4 3 2 1.518424101743 110.36890510 58.87617910 + C 5 4 3 1.358781414062 120.36481324 89.49455711 + C 6 5 4 1.468296875123 120.67591576 4.66827921 + C 7 6 5 1.359571973238 120.19438873 13.69072725 + C 8 7 6 1.509621153477 120.17781249 0.83383791 + C 1 2 3 1.345172655229 125.39236707 116.17817059 + H 1 2 3 1.107577595058 115.91736461 297.51725669 + H 2 1 3 1.115876647029 109.11967421 120.85827670 + H 2 1 3 1.110369024371 109.23408804 237.12363919 + H 3 2 1 1.110880784132 109.19880935 294.78710597 + H 3 2 1 1.114085686894 109.28966794 50.86556973 + H 4 3 2 1.111698734164 107.01234148 300.31872489 + H 5 4 3 1.101648607942 118.72420530 274.56286034 + H 6 5 4 1.101906071386 120.68121081 184.74280808 + H 7 6 5 1.101629745860 119.05914728 191.59848727 + H 8 7 6 1.101975653552 120.62008091 176.63470598 + H 9 8 7 1.117133666348 108.30279676 91.07961490 + H 9 8 7 1.110709977034 110.98130490 205.74908389 + H 10 1 2 1.103797349089 121.53882141 0.93711001 + H 10 1 2 1.101817412764 121.71238477 180.70297868 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840280363158 0.00000000 0.00000000 + C 2 1 0 2.907303978228 112.92166573 0.00000000 + C 3 2 1 2.933307042976 114.71855178 172.27837374 + C 4 3 2 2.869405707440 110.36890510 58.87617910 + C 5 4 3 2.567724748440 120.36481324 89.49455711 + C 6 5 4 2.774678977275 120.67591576 4.66827921 + C 7 6 5 2.569218688775 120.19438873 13.69072725 + C 8 7 6 2.852770546046 120.17781249 0.83383791 + C 1 2 3 2.542007921223 125.39236707 116.17817059 + H 1 2 3 2.093018326727 115.91736461 297.51725669 + H 2 1 3 2.108701262124 109.11967421 120.85827670 + H 2 1 3 2.098293363651 109.23408804 237.12363919 + H 3 2 1 2.099260449445 109.19880935 294.78710597 + H 3 2 1 2.105316837951 109.28966794 50.86556973 + H 4 3 2 2.100806150997 107.01234148 300.31872489 + H 5 4 3 2.081814164825 118.72420530 274.56286034 + H 6 5 4 2.082300700225 120.68121081 184.74280808 + H 7 6 5 2.081778520656 119.05914728 191.59848727 + H 8 7 6 2.082432191463 120.62008091 176.63470598 + H 9 8 7 2.111076684381 108.30279676 91.07961490 + H 9 8 7 2.098937670808 110.98130490 205.74908389 + H 10 1 2 2.085874697126 121.53882141 0.93711001 + H 10 1 2 2.082133159710 121.71238477 180.70297868 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4707 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11816 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1777 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 510 shell pairs + la=2 lb=1: 289 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.938329751043 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.794e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104740 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6162893769765105 0.00e+00 9.40e-04 5.60e-03 2.50e-02 0.700 0.1 + 2 -388.6181500149615431 -1.86e-03 8.94e-04 5.23e-03 1.94e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6196123255007251 -1.46e-03 7.13e-04 4.16e-03 1.41e-02 0.700 0.1 + 4 -388.6206563852181262 -1.04e-03 1.78e-03 1.02e-02 9.98e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6231100707976793 -2.45e-03 8.00e-05 7.13e-04 2.64e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6231123402775438 -2.27e-06 7.76e-05 7.02e-04 1.15e-04 0.1 + 7 -388.6231127498042497 -4.10e-07 4.09e-05 3.18e-04 1.04e-04 0.1 + 8 -388.6231127167800423 3.30e-08 3.54e-05 2.93e-04 1.51e-04 0.1 + 9 -388.6231129441489429 -2.27e-07 1.67e-05 1.33e-04 2.21e-05 0.1 + 10 -388.6231129407352682 3.41e-09 1.15e-05 9.80e-05 2.30e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62311298232157 Eh -10574.97253 eV + +Components: +Nuclear Repulsion : 492.93832975104317 Eh 13413.53388 eV +Electronic Energy : -881.56144273336474 Eh -23988.50641 eV +One Electron Energy: -1500.14667675424789 Eh -40821.06638 eV +Two Electron Energy: 618.58523402088315 Eh 16832.55997 eV + +Virial components: +Potential Energy : -772.45823517466397 Eh -21019.65720 eV +Kinetic Energy : 383.83512219234245 Eh 10444.68467 eV +Virial Ratio : 2.01247408200331 + +DFT components: +N(Alpha) : 37.000065333970 electrons +N(Beta) : 37.000065333970 electrons +N(Total) : 74.000130667940 electrons +E(X) : -56.307250172718 Eh +E(C) : -2.426293934032 Eh +E(XC) : -58.733544106749 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4137e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.7981e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1475e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6419e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3023e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.7884e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023698414 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646811396352 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000357982 -0.000023967 0.000009568 + 2 C : 0.000343883 0.000067845 -0.000157593 + 3 C : 0.000272224 0.000176197 0.000140082 + 4 C : -0.000054453 0.000275657 -0.000052763 + 5 C : -0.000214068 -0.000020661 -0.000395756 + 6 C : -0.000353760 -0.000315750 -0.000265545 + 7 C : -0.000375627 -0.000320343 0.000108714 + 8 C : -0.000336717 -0.000036369 0.000345381 + 9 C : -0.000187909 0.000325249 0.000234505 + 10 C : 0.000331966 -0.000232331 -0.000021687 + 11 H : 0.000090405 -0.000001485 0.000011593 + 12 H : 0.000099427 0.000050613 -0.000048670 + 13 H : 0.000120379 -0.000018770 -0.000046527 + 14 H : 0.000078294 -0.000011091 0.000057325 + 15 H : 0.000084719 0.000066720 0.000064927 + 16 H : -0.000006766 0.000123151 -0.000041319 + 17 H : -0.000055580 -0.000006804 -0.000172452 + 18 H : -0.000063244 -0.000092617 -0.000085558 + 19 H : -0.000073766 -0.000099301 0.000038755 + 20 H : -0.000074679 -0.000016691 0.000121591 + 21 H : -0.000071876 0.000112388 0.000049834 + 22 H : -0.000036851 0.000103345 0.000104231 + 23 H : 0.000074675 -0.000066383 -0.000007484 + 24 H : 0.000051342 -0.000038602 0.000008851 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0014358255 +RMS gradient ... 0.0001692137 +MAX gradient ... 0.0003957556 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000153524 0.000880151 -0.000180791 + 2 C : 0.000103633 -0.000104187 0.000244011 + 3 C : 0.000669582 -0.000779129 0.000143601 + 4 C : -0.000646603 0.001398850 -0.000467736 + 5 C : 0.000609144 0.001096391 -0.001371917 + 6 C : -0.000269051 -0.001631790 -0.001762097 + 7 C : -0.001409967 -0.002713495 0.000157993 + 8 C : 0.000942511 0.001603745 0.002455874 + 9 C : -0.000984279 0.000534112 0.000204249 + 10 C : -0.000187722 -0.000527055 -0.000216046 + 11 H : 0.000194467 0.000210024 0.000192300 + 12 H : -0.000042309 0.000169913 -0.000124274 + 13 H : 0.000476717 -0.000398645 0.000210409 + 14 H : -0.000321179 -0.000069600 -0.000470088 + 15 H : 0.000057860 0.000376335 0.000176315 + 16 H : 0.000759200 -0.000487632 -0.000270228 + 17 H : 0.000132387 0.000539992 0.000140609 + 18 H : -0.000106535 -0.000248343 0.000212585 + 19 H : 0.000035884 -0.000216492 0.000022772 + 20 H : -0.000185318 0.000189495 -0.000109469 + 21 H : 0.000328912 0.000353606 0.000956452 + 22 H : -0.000509642 0.000485062 -0.000124657 + 23 H : 0.000236160 -0.000445924 0.000008720 + 24 H : 0.000269670 -0.000215384 -0.000028587 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0004507925 0.0003575561 -0.0000596200 + +Norm of the Cartesian gradient ... 0.0062449337 +RMS gradient ... 0.0007359725 +MAX gradient ... 0.0027134946 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.698 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.031 sec ( 4.5%) +RI-J Coulomb gradient .... 0.153 sec ( 21.9%) +XC gradient .... 0.480 sec ( 68.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646811396 Eh +Current gradient norm .... 0.006244934 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991959824 +Lowest eigenvalues of augmented Hessian: + -0.000177823 0.003590134 0.010272608 0.011377304 0.014106446 +Length of the computed step .... 0.127578934 +The final length of the internal step .... 0.127578934 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0118967969 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0330507545 RMS(Int)= 0.0118785485 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000090359 +Previously predicted energy change .... -0.000754837 +Actually observed energy change .... -0.000624419 +Ratio of predicted to observed change .... 0.827224309 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006244193 0.0000050000 NO + RMS gradient 0.0006057724 0.0001000000 NO + MAX gradient 0.0033544673 0.0003000000 NO + RMS step 0.0118967969 0.0020000000 NO + MAX step 0.0417482499 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.29 + Max(Dihed) 2.39 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5030 0.000259 -0.0009 1.5021 + 2. B(C 2,C 1) 1.5385 0.000612 -0.0002 1.5382 + 3. B(C 3,C 2) 1.5522 0.001449 -0.0027 1.5495 + 4. B(C 4,C 3) 1.5184 0.000894 -0.0012 1.5172 + 5. B(C 5,C 4) 1.3588 0.002339 -0.0020 1.3568 + 6. B(C 6,C 5) 1.4683 0.002196 -0.0028 1.4655 + 7. B(C 7,C 6) 1.3596 0.003354 -0.0024 1.3572 + 8. B(C 8,C 7) 1.5096 0.000873 -0.0015 1.5081 + 9. B(C 8,C 3) 1.5449 0.001907 -0.0012 1.5437 + 10. B(C 9,C 0) 1.3452 0.001218 -0.0011 1.3441 + 11. B(H 10,C 0) 1.1076 0.000343 -0.0005 1.1071 + 12. B(H 11,C 1) 1.1159 0.000205 -0.0004 1.1155 + 13. B(H 12,C 1) 1.1104 0.000010 -0.0001 1.1103 + 14. B(H 13,C 2) 1.1109 -0.000107 0.0003 1.1112 + 15. B(H 14,C 2) 1.1141 0.000383 -0.0006 1.1135 + 16. B(H 15,C 3) 1.1117 -0.000146 0.0004 1.1121 + 17. B(H 16,C 4) 1.1016 -0.000053 0.0001 1.1017 + 18. B(H 17,C 5) 1.1019 0.000064 -0.0000 1.1019 + 19. B(H 18,C 6) 1.1016 0.000169 -0.0002 1.1014 + 20. B(H 19,C 7) 1.1020 -0.000053 0.0001 1.1021 + 21. B(H 20,C 8) 1.1171 -0.000306 0.0004 1.1175 + 22. B(H 21,C 8) 1.1107 -0.000097 0.0004 1.1111 + 23. B(H 22,C 9) 1.1038 0.000224 -0.0003 1.1035 + 24. B(H 23,C 9) 1.1018 0.000268 -0.0004 1.1014 + 25. A(C 9,C 0,H 10) 118.68 0.000028 -0.07 118.61 + 26. A(C 1,C 0,C 9) 125.39 -0.000171 0.11 125.50 + 27. A(C 1,C 0,H 10) 115.92 0.000143 -0.04 115.88 + 28. A(C 2,C 1,H 12) 110.11 0.000099 -0.03 110.07 + 29. A(C 2,C 1,H 11) 108.59 -0.000152 -0.13 108.46 + 30. A(C 0,C 1,H 11) 109.12 -0.000173 0.12 109.24 + 31. A(H 11,C 1,H 12) 106.67 0.000167 -0.04 106.63 + 32. A(C 0,C 1,H 12) 109.23 -0.000626 0.22 109.45 + 33. A(C 0,C 1,C 2) 112.92 0.000661 -0.12 112.80 + 34. A(H 13,C 2,H 14) 106.45 0.000218 -0.06 106.39 + 35. A(C 3,C 2,H 14) 107.98 -0.000400 0.04 108.02 + 36. A(C 1,C 2,C 3) 114.72 0.001480 -0.16 114.56 + 37. A(C 1,C 2,H 14) 109.29 -0.000319 -0.11 109.18 + 38. A(C 3,C 2,H 13) 108.88 -0.000521 0.15 109.03 + 39. A(C 1,C 2,H 13) 109.20 -0.000534 0.15 109.35 + 40. A(C 2,C 3,C 4) 110.37 -0.000302 0.27 110.64 + 41. A(C 2,C 3,H 15) 107.01 -0.000149 0.05 107.06 + 42. A(C 8,C 3,H 15) 108.86 0.000641 -0.29 108.58 + 43. A(C 4,C 3,C 8) 110.31 0.000513 0.08 110.39 + 44. A(C 2,C 3,C 8) 111.12 -0.000296 0.13 111.26 + 45. A(C 4,C 3,H 15) 109.07 -0.000422 -0.25 108.82 + 46. A(C 5,C 4,H 16) 120.71 0.000469 0.00 120.72 + 47. A(C 3,C 4,H 16) 118.72 -0.000623 -0.02 118.70 + 48. A(C 3,C 4,C 5) 120.36 0.000154 0.03 120.39 + 49. A(C 6,C 5,H 17) 118.64 -0.000130 0.07 118.72 + 50. A(C 4,C 5,H 17) 120.68 0.000516 -0.15 120.53 + 51. A(C 4,C 5,C 6) 120.68 -0.000386 0.08 120.75 + 52. A(C 5,C 6,H 18) 119.06 0.000091 0.00 119.06 + 53. A(C 5,C 6,C 7) 120.19 -0.000337 0.07 120.26 + 54. A(C 7,C 6,H 18) 120.71 0.000250 -0.07 120.64 + 55. A(C 6,C 7,C 8) 120.18 0.000205 0.01 120.18 + 56. A(C 8,C 7,H 19) 119.07 -0.000200 -0.09 118.98 + 57. A(C 6,C 7,H 19) 120.62 -0.000007 0.10 120.72 + 58. A(C 3,C 8,C 7) 112.46 -0.000200 0.15 112.61 + 59. A(H 20,C 8,H 21) 104.92 -0.000902 0.10 105.03 + 60. A(C 7,C 8,H 21) 110.98 0.000289 -0.18 110.80 + 61. A(C 3,C 8,H 21) 109.86 0.000222 -0.07 109.79 + 62. A(C 7,C 8,H 20) 108.30 0.000201 0.03 108.34 + 63. A(C 3,C 8,H 20) 110.03 0.000350 -0.05 109.98 + 64. A(H 22,C 9,H 23) 116.75 -0.000455 -0.05 116.70 + 65. A(C 0,C 9,H 23) 121.71 -0.000019 0.07 121.78 + 66. A(C 0,C 9,H 22) 121.54 0.000475 -0.03 121.51 + 67. D(C 2,C 1,C 0,C 9) 116.18 -0.000077 0.46 116.64 + 68. D(H 11,C 1,C 0,H 10) 58.38 0.000012 0.33 58.70 + 69. D(C 2,C 1,C 0,H 10) -62.48 -0.000108 0.48 -62.01 + 70. D(H 11,C 1,C 0,C 9) -122.96 0.000043 0.31 -122.65 + 71. D(H 12,C 1,C 0,C 9) -6.70 -0.000204 0.42 -6.27 + 72. D(C 3,C 2,C 1,H 11) 51.12 -0.000144 0.32 51.44 + 73. D(H 13,C 2,C 1,H 12) 57.18 -0.000358 0.68 57.86 + 74. D(C 3,C 2,C 1,C 0) 172.28 -0.000040 0.31 172.59 + 75. D(H 13,C 2,C 1,C 0) -65.21 -0.000086 0.51 -64.71 + 76. D(H 13,C 2,C 1,H 11) 173.63 -0.000190 0.52 174.14 + 77. D(C 3,C 2,C 1,H 12) -65.33 -0.000312 0.49 -64.85 + 78. D(C 4,C 3,C 2,H 14) -179.00 0.000017 -0.06 -179.06 + 79. D(C 8,C 3,C 2,C 1) -178.41 -0.000028 0.55 -177.87 + 80. D(C 4,C 3,C 2,C 1) 58.88 -0.000268 0.16 59.04 + 81. D(C 4,C 3,C 2,H 13) -63.81 -0.000210 -0.04 -63.84 + 82. D(C 8,C 3,C 2,H 14) -56.29 0.000257 0.32 -55.97 + 83. D(C 8,C 3,C 2,H 13) 58.91 0.000030 0.35 59.26 + 84. D(C 5,C 4,C 3,H 15) -153.21 -0.000967 2.05 -151.17 + 85. D(C 5,C 4,C 3,C 8) -33.69 -0.000130 1.54 -32.15 + 86. D(C 5,C 4,C 3,C 2) 89.49 -0.000360 1.97 91.47 + 87. D(H 16,C 4,C 3,C 8) 151.38 -0.000144 1.11 152.49 + 88. D(H 16,C 4,C 3,C 2) -85.44 -0.000373 1.55 -83.89 + 89. D(H 17,C 5,C 4,H 16) -0.43 0.000003 0.03 -0.40 + 90. D(H 17,C 5,C 4,C 3) -175.26 0.000046 -0.39 -175.65 + 91. D(C 6,C 5,C 4,H 16) 179.50 -0.000123 -0.07 179.43 + 92. D(C 6,C 5,C 4,C 3) 4.67 -0.000081 -0.49 4.18 + 93. D(H 18,C 6,C 5,H 17) 11.53 0.000001 -0.43 11.09 + 94. D(H 18,C 6,C 5,C 4) -168.40 0.000124 -0.34 -168.74 + 95. D(C 7,C 6,C 5,H 17) -166.38 -0.000133 -0.43 -166.81 + 96. D(C 7,C 6,C 5,C 4) 13.69 -0.000009 -0.33 13.36 + 97. D(C 8,C 7,C 6,C 5) 0.83 0.000099 -0.07 0.76 + 98. D(H 19,C 7,C 6,H 18) -1.24 -0.000058 0.23 -1.01 + 99. D(H 19,C 7,C 6,C 5) 176.63 0.000075 0.23 176.86 + 100. D(C 8,C 7,C 6,H 18) -177.04 -0.000034 -0.07 -177.11 + 101. D(H 21,C 8,C 7,C 6) -154.25 -0.000352 1.30 -152.95 + 102. D(H 20,C 8,C 7,H 19) -84.79 0.000475 0.95 -83.84 + 103. D(C 3,C 8,C 7,H 19) 153.40 0.000024 0.88 154.28 + 104. D(C 3,C 8,C 7,C 6) -30.73 0.000008 1.18 -29.55 + 105. D(H 20,C 8,C 3,H 15) 43.69 0.000025 -2.36 41.32 + 106. D(H 20,C 8,C 3,C 4) -75.96 -0.000166 -1.88 -77.84 + 107. D(H 20,C 8,C 3,C 2) 161.30 0.000064 -2.39 158.90 + 108. D(H 20,C 8,C 7,C 6) 91.08 0.000459 1.25 92.33 + 109. D(C 7,C 8,C 3,H 15) 164.51 0.000391 -2.24 162.27 + 110. D(C 7,C 8,C 3,C 4) 44.86 0.000200 -1.76 43.10 + 111. D(C 7,C 8,C 3,C 2) -77.88 0.000430 -2.27 -80.15 + 112. D(H 23,C 9,C 0,H 10) -0.67 -0.000043 0.10 -0.57 + 113. D(H 23,C 9,C 0,C 1) -179.30 -0.000076 0.11 -179.18 + 114. D(H 22,C 9,C 0,H 10) 179.56 -0.000035 0.07 179.63 + 115. D(H 22,C 9,C 0,C 1) 0.94 -0.000067 0.09 1.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.917 %) +Internal coordinates : 0.000 s ( 1.208 %) +B/P matrices and projection : 0.002 s (53.309 %) +Hessian update/contruction : 0.000 s ( 5.255 %) +Making the step : 0.001 s (15.496 %) +Converting the step to Cartesian: 0.000 s ( 1.655 %) +Storing new data : 0.000 s ( 0.403 %) +Checking convergence : 0.000 s ( 0.492 %) +Final printing : 0.001 s (21.243 %) +Total time : 0.004 s + +Time for energy+gradient : 4.928 s +Time for complete geometry iter : 5.575 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.018059 -0.154772 -0.147506 + C 1.682004 0.210455 -0.728887 + C 0.608829 0.449340 0.346949 + C -0.733535 1.002626 -0.194254 + C -1.330078 0.050097 -1.213989 + C -2.196605 -0.919731 -0.828037 + C -2.647087 -1.013727 0.562702 + C -2.427829 0.011494 1.423834 + C -1.732994 1.264825 0.953521 + C 3.655868 -1.323562 -0.330914 + H 3.488476 0.609836 0.500418 + H 1.787047 1.140550 -1.335735 + H 1.351489 -0.587914 -1.426119 + H 0.416128 -0.499672 0.891840 + H 1.000013 1.170223 1.100087 + H -0.510290 1.969750 -0.695850 + H -0.986008 0.112241 -2.258739 + H -2.573334 -1.655330 -1.556793 + H -3.195912 -1.911733 0.887480 + H -2.809537 -0.030767 2.456877 + H -2.512417 1.993440 0.621179 + H -1.211254 1.765689 1.796985 + H 3.227975 -2.121356 -0.961940 + H 4.630992 -1.531998 0.136890 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.703305 -0.292478 -0.278745 + 1 C 6.0000 0 12.011 3.178527 0.397702 -1.377397 + 2 C 6.0000 0 12.011 1.150521 0.849129 0.655639 + 3 C 6.0000 0 12.011 -1.386180 1.894689 -0.367088 + 4 C 6.0000 0 12.011 -2.513483 0.094669 -2.294106 + 5 C 6.0000 0 12.011 -4.150981 -1.738039 -1.564764 + 6 C 6.0000 0 12.011 -5.002269 -1.915666 1.063353 + 7 C 6.0000 0 12.011 -4.587931 0.021721 2.690657 + 8 C 6.0000 0 12.011 -3.274884 2.390174 1.801894 + 9 C 6.0000 0 12.011 6.908589 -2.501170 -0.625336 + 10 H 1.0000 0 1.008 6.592264 1.152423 0.945653 + 11 H 1.0000 0 1.008 3.377029 2.155326 -2.524174 + 12 H 1.0000 0 1.008 2.553945 -1.110997 -2.694973 + 13 H 1.0000 0 1.008 0.786367 -0.944243 1.685333 + 14 H 1.0000 0 1.008 1.889750 2.211401 2.078864 + 15 H 1.0000 0 1.008 -0.964308 3.722288 -1.314966 + 16 H 1.0000 0 1.008 -1.863286 0.212104 -4.268399 + 17 H 1.0000 0 1.008 -4.862896 -3.128120 -2.941912 + 18 H 1.0000 0 1.008 -6.039398 -3.612652 1.677095 + 19 H 1.0000 0 1.008 -5.309255 -0.058141 4.642825 + 20 H 1.0000 0 1.008 -4.747780 3.767055 1.173859 + 21 H 1.0000 0 1.008 -2.288939 3.336668 3.395809 + 22 H 1.0000 0 1.008 6.099989 -4.008783 -1.817803 + 23 H 1.0000 0 1.008 8.751307 -2.895057 0.258685 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502144325946 0.00000000 0.00000000 + C 2 1 0 1.538243795835 112.80478438 0.00000000 + C 3 2 1 1.549506080579 114.55515897 172.58905011 + C 4 3 2 1.517575078623 110.55542448 58.96345175 + C 5 4 3 1.356610321779 120.57248377 91.43105103 + C 6 5 4 1.464897818071 120.82323818 4.19512965 + C 7 6 5 1.356724289572 120.29137057 13.40225232 + C 8 7 6 1.508253488591 120.29614835 0.74214591 + C 1 2 3 1.344064042885 125.49878527 116.63779635 + H 1 2 3 1.107123884530 115.88123866 297.99547557 + H 2 1 3 1.115515359372 109.23958288 120.70435359 + H 2 1 3 1.110299736495 109.44984821 237.09194376 + H 3 2 1 1.111153279561 109.34930122 295.29442512 + H 3 2 1 1.113514343532 109.17702060 51.31968739 + H 4 3 2 1.112099186777 107.10675308 300.61294434 + H 5 4 3 1.101703090256 118.62297464 276.10392701 + H 6 5 4 1.101869484941 120.49617878 184.37547575 + H 7 6 5 1.101410213757 119.04504228 191.27089680 + H 8 7 6 1.102118386822 120.66289114 176.82716746 + H 9 8 7 1.117510779598 108.25338867 92.32056581 + H 9 8 7 1.111083692656 110.74484388 206.96348306 + H 10 1 2 1.103522492541 121.51372128 1.02455345 + H 10 1 2 1.101432707888 121.78445557 180.81804086 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.838641389661 0.00000000 0.00000000 + C 2 1 0 2.906859501332 112.80478438 0.00000000 + C 3 2 1 2.928142135140 114.55515897 172.58905011 + C 4 3 2 2.867801286261 110.55542448 58.96345175 + C 5 4 3 2.563621978613 120.57248377 91.43105103 + C 6 5 4 2.768255690334 120.82323818 4.19512965 + C 7 6 5 2.563837346529 120.29137057 13.40225232 + C 8 7 6 2.850186033969 120.29614835 0.74214591 + C 1 2 3 2.539912947503 125.49878527 116.63779635 + H 1 2 3 2.092160938085 115.88123866 297.99547557 + H 2 1 3 2.108018527396 109.23958288 120.70435359 + H 2 1 3 2.098162428540 109.44984821 237.09194376 + H 3 2 1 2.099775391179 109.34930122 295.29442512 + H 3 2 1 2.104237155469 109.17702060 51.31968739 + H 4 3 2 2.101562896765 107.10675308 300.61294434 + H 5 4 3 2.081917121479 118.62297464 276.10392701 + H 6 5 4 2.082231561864 120.49617878 184.37547575 + H 7 6 5 2.081363665104 119.04504228 191.27089680 + H 8 7 6 2.082701918254 120.66289114 176.82716746 + H 9 8 7 2.111789325146 108.25338867 92.32056581 + H 9 8 7 2.099643890985 110.74484388 206.96348306 + H 10 1 2 2.085355293525 121.51372128 1.02455345 + H 10 1 2 2.081406172851 121.78445557 180.81804086 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4701 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11808 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1774 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.735977488921 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.519e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104749 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6221753825128644 0.00e+00 3.75e-04 2.84e-03 1.04e-02 0.700 0.1 + 2 -388.6224667092710661 -2.91e-04 3.56e-04 2.75e-03 8.06e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6226954070398278 -2.29e-04 2.81e-04 2.17e-03 5.85e-03 0.700 0.1 + 4 -388.6228585792615604 -1.63e-04 6.94e-04 5.30e-03 4.15e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6232411626730254 -3.83e-04 2.79e-05 2.63e-04 1.09e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6232414496835190 -2.87e-07 2.51e-05 2.82e-04 3.46e-05 0.1 + 7 -388.6232415010626937 -5.14e-08 9.84e-06 6.63e-05 2.01e-05 0.1 + 8 -388.6232415134029452 -1.23e-08 6.61e-06 5.21e-05 1.47e-05 0.1 + 9 -388.6232415131424887 2.60e-10 5.10e-06 4.02e-05 1.54e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62324150630047 Eh -10574.97602 eV + +Components: +Nuclear Repulsion : 492.73597748892109 Eh 13408.02760 eV +Electronic Energy : -881.35921899522157 Eh -23983.00362 eV +One Electron Energy: -1499.72947946153386 Eh -40809.71386 eV +Two Electron Energy: 618.37026046631229 Eh 16826.71024 eV + +Virial components: +Potential Energy : -772.49325683408642 Eh -21020.61019 eV +Kinetic Energy : 383.87001532778589 Eh 10445.63416 eV +Virial Ratio : 2.01238238463209 + +DFT components: +N(Alpha) : 37.000073213146 electrons +N(Beta) : 37.000073213146 electrons +N(Total) : 74.000146426292 electrons +E(X) : -56.315085906158 Eh +E(C) : -2.426738526233 Eh +E(XC) : -58.741824432391 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.6046e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0200e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1037e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0943e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5402e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7165e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023664744 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646906250571 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000357192 -0.000022827 0.000009668 + 2 C : 0.000337808 0.000068113 -0.000156968 + 3 C : 0.000273302 0.000173798 0.000141532 + 4 C : -0.000052297 0.000271836 -0.000052365 + 5 C : -0.000211359 -0.000027541 -0.000394263 + 6 C : -0.000352830 -0.000314992 -0.000264764 + 7 C : -0.000378531 -0.000314092 0.000105623 + 8 C : -0.000340186 -0.000032603 0.000342237 + 9 C : -0.000184199 0.000324579 0.000236039 + 10 C : 0.000333178 -0.000229997 -0.000023234 + 11 H : 0.000090452 -0.000001296 0.000011488 + 12 H : 0.000098562 0.000051132 -0.000048612 + 13 H : 0.000118333 -0.000018475 -0.000046123 + 14 H : 0.000081034 -0.000012877 0.000058797 + 15 H : 0.000083324 0.000065565 0.000064702 + 16 H : -0.000006634 0.000121735 -0.000041457 + 17 H : -0.000054721 -0.000009624 -0.000171361 + 18 H : -0.000062630 -0.000091923 -0.000084840 + 19 H : -0.000074581 -0.000096807 0.000037943 + 20 H : -0.000074925 -0.000015289 0.000119896 + 21 H : -0.000070923 0.000113815 0.000050321 + 22 H : -0.000035804 0.000101684 0.000104974 + 23 H : 0.000074761 -0.000065618 -0.000007818 + 24 H : 0.000051677 -0.000038294 0.000008585 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0014299131 +RMS gradient ... 0.0001685169 +MAX gradient ... 0.0003942633 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000130513 0.000108269 -0.000194381 + 2 C : 0.000442523 0.000147639 0.000047856 + 3 C : 0.000105123 -0.000330017 0.000288150 + 4 C : -0.000109581 0.000547595 -0.000033162 + 5 C : -0.000195209 -0.000379056 -0.000514243 + 6 C : 0.000114287 -0.000117068 -0.000092432 + 7 C : -0.000187447 -0.000534114 -0.000242320 + 8 C : 0.000183023 0.000197939 0.000471739 + 9 C : -0.000301278 -0.000346551 -0.000145257 + 10 C : -0.000430775 0.000523775 0.000096877 + 11 H : 0.000136835 -0.000066426 0.000011297 + 12 H : -0.000198014 0.000007028 -0.000027332 + 13 H : 0.000164626 -0.000188218 0.000161193 + 14 H : -0.000223449 -0.000029354 -0.000224405 + 15 H : 0.000040124 0.000138251 -0.000121910 + 16 H : 0.000193387 -0.000284738 -0.000361543 + 17 H : 0.000146158 0.000435648 0.000107031 + 18 H : -0.000055315 -0.000086684 0.000127192 + 19 H : 0.000079452 -0.000015058 0.000021952 + 20 H : -0.000133784 0.000195482 -0.000026835 + 21 H : 0.000186777 0.000428666 0.000576394 + 22 H : -0.000184429 0.000171879 0.000116884 + 23 H : 0.000323163 -0.000255846 0.000088161 + 24 H : 0.000034315 -0.000269042 -0.000130903 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0004535654 0.0003224092 0.0000559960 + +Norm of the Cartesian gradient ... 0.0020992690 +RMS gradient ... 0.0002474012 +MAX gradient ... 0.0005763939 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.718 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.5%) +RI-J Coulomb gradient .... 0.145 sec ( 20.2%) +XC gradient .... 0.510 sec ( 70.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646906251 Eh +Current gradient norm .... 0.002099269 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997936295 +Lowest eigenvalues of augmented Hessian: + -0.000055050 0.005166010 0.009618984 0.011233483 0.013003549 +Length of the computed step .... 0.064344561 +The final length of the internal step .... 0.064344561 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0060001612 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0171307439 RMS(Int)= 0.0059735577 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000027639 +Previously predicted energy change .... -0.000090359 +Actually observed energy change .... -0.000094854 +Ratio of predicted to observed change .... 1.049753221 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000948542 0.0000050000 NO + RMS gradient 0.0001866263 0.0001000000 NO + MAX gradient 0.0006677764 0.0003000000 NO + RMS step 0.0060001612 0.0020000000 NO + MAX step 0.0180895618 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.33 + Max(Dihed) 1.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5021 -0.000117 0.0004 1.5025 + 2. B(C 2,C 1) 1.5382 0.000192 -0.0008 1.5375 + 3. B(C 3,C 2) 1.5495 0.000315 -0.0003 1.5492 + 4. B(C 4,C 3) 1.5176 0.000258 -0.0004 1.5172 + 5. B(C 5,C 4) 1.3566 0.000246 -0.0004 1.3562 + 6. B(C 6,C 5) 1.4649 0.000219 -0.0011 1.4638 + 7. B(C 7,C 6) 1.3567 0.000668 -0.0008 1.3559 + 8. B(C 8,C 7) 1.5083 0.000097 0.0001 1.5084 + 9. B(C 8,C 3) 1.5444 0.000616 -0.0006 1.5438 + 10. B(C 9,C 0) 1.3441 -0.000039 -0.0000 1.3440 + 11. B(H 10,C 0) 1.1071 0.000020 -0.0000 1.1071 + 12. B(H 11,C 1) 1.1155 0.000002 -0.0000 1.1155 + 13. B(H 12,C 1) 1.1103 -0.000018 0.0001 1.1104 + 14. B(H 13,C 2) 1.1112 -0.000043 0.0001 1.1112 + 15. B(H 14,C 2) 1.1135 0.000022 -0.0001 1.1134 + 16. B(H 15,C 3) 1.1121 -0.000046 0.0000 1.1121 + 17. B(H 16,C 4) 1.1017 -0.000029 0.0001 1.1018 + 18. B(H 17,C 5) 1.1019 -0.000006 0.0000 1.1019 + 19. B(H 18,C 6) 1.1014 -0.000022 0.0000 1.1014 + 20. B(H 19,C 7) 1.1021 0.000012 -0.0000 1.1021 + 21. B(H 20,C 8) 1.1175 -0.000024 0.0001 1.1176 + 22. B(H 21,C 8) 1.1111 0.000080 -0.0003 1.1108 + 23. B(H 22,C 9) 1.1035 0.000010 -0.0001 1.1034 + 24. B(H 23,C 9) 1.1014 0.000025 -0.0001 1.1013 + 25. A(C 9,C 0,H 10) 118.61 -0.000163 0.09 118.69 + 26. A(C 1,C 0,C 9) 125.50 0.000007 0.00 125.50 + 27. A(C 1,C 0,H 10) 115.88 0.000156 -0.09 115.79 + 28. A(C 2,C 1,H 12) 110.07 -0.000020 0.00 110.07 + 29. A(C 2,C 1,H 11) 108.46 -0.000131 0.09 108.55 + 30. A(C 0,C 1,H 11) 109.24 0.000062 -0.07 109.17 + 31. A(H 11,C 1,H 12) 106.62 0.000079 -0.06 106.56 + 32. A(C 0,C 1,H 12) 109.45 -0.000201 0.03 109.48 + 33. A(C 0,C 1,C 2) 112.80 0.000206 0.01 112.81 + 34. A(H 13,C 2,H 14) 106.39 0.000153 -0.03 106.36 + 35. A(C 3,C 2,H 14) 108.02 -0.000173 0.00 108.02 + 36. A(C 1,C 2,C 3) 114.56 0.000479 -0.11 114.45 + 37. A(C 1,C 2,H 14) 109.18 -0.000188 0.07 109.24 + 38. A(C 3,C 2,H 13) 109.03 -0.000194 0.04 109.07 + 39. A(C 1,C 2,H 13) 109.35 -0.000097 0.03 109.38 + 40. A(C 2,C 3,C 4) 110.56 0.000017 0.01 110.57 + 41. A(C 2,C 3,H 15) 107.11 -0.000079 0.04 107.15 + 42. A(C 8,C 3,H 15) 108.51 0.000419 -0.21 108.31 + 43. A(C 4,C 3,C 8) 110.58 0.000189 -0.01 110.57 + 44. A(C 2,C 3,C 8) 111.20 -0.000226 0.05 111.25 + 45. A(C 4,C 3,H 15) 108.76 -0.000325 0.12 108.88 + 46. A(C 5,C 4,H 16) 120.64 0.000494 -0.25 120.39 + 47. A(C 3,C 4,H 16) 118.62 -0.000446 0.17 118.79 + 48. A(C 3,C 4,C 5) 120.57 -0.000045 0.08 120.65 + 49. A(C 6,C 5,H 17) 118.68 -0.000144 -0.01 118.67 + 50. A(C 4,C 5,H 17) 120.50 0.000165 -0.04 120.45 + 51. A(C 4,C 5,C 6) 120.82 -0.000021 0.05 120.87 + 52. A(C 5,C 6,H 18) 119.05 -0.000022 0.00 119.05 + 53. A(C 5,C 6,C 7) 120.29 0.000039 -0.01 120.28 + 54. A(C 7,C 6,H 18) 120.63 -0.000015 0.01 120.64 + 55. A(C 6,C 7,C 8) 120.30 0.000045 0.00 120.30 + 56. A(C 8,C 7,H 19) 118.93 -0.000151 0.09 119.02 + 57. A(C 6,C 7,H 19) 120.66 0.000105 -0.09 120.57 + 58. A(C 3,C 8,C 7) 112.88 -0.000192 0.12 113.01 + 59. A(H 20,C 8,H 21) 105.03 -0.000329 0.33 105.36 + 60. A(C 7,C 8,H 21) 110.74 -0.000050 0.08 110.82 + 61. A(C 3,C 8,H 21) 109.68 0.000225 0.01 109.69 + 62. A(C 7,C 8,H 20) 108.25 0.000091 -0.26 107.99 + 63. A(C 3,C 8,H 20) 109.94 0.000248 -0.27 109.67 + 64. A(H 22,C 9,H 23) 116.70 -0.000501 0.28 116.98 + 65. A(C 0,C 9,H 23) 121.78 0.000128 -0.09 121.69 + 66. A(C 0,C 9,H 22) 121.51 0.000373 -0.19 121.33 + 67. D(C 2,C 1,C 0,C 9) 116.64 -0.000062 0.31 116.95 + 68. D(H 11,C 1,C 0,H 10) 58.70 -0.000034 0.35 59.05 + 69. D(C 2,C 1,C 0,H 10) -62.00 -0.000046 0.28 -61.72 + 70. D(H 11,C 1,C 0,C 9) -122.66 -0.000050 0.37 -122.28 + 71. D(H 12,C 1,C 0,C 9) -6.27 -0.000033 0.28 -5.99 + 72. D(C 3,C 2,C 1,H 11) 51.44 -0.000184 0.92 52.37 + 73. D(H 13,C 2,C 1,H 12) 57.86 -0.000180 0.94 58.80 + 74. D(C 3,C 2,C 1,C 0) 172.59 -0.000063 0.90 173.49 + 75. D(H 13,C 2,C 1,C 0) -64.71 -0.000051 0.90 -63.81 + 76. D(H 13,C 2,C 1,H 11) 174.15 -0.000172 0.92 175.07 + 77. D(C 3,C 2,C 1,H 12) -64.85 -0.000192 0.94 -63.91 + 78. D(C 4,C 3,C 2,H 14) -179.14 -0.000077 0.32 -178.82 + 79. D(C 8,C 3,C 2,C 1) -177.79 0.000067 0.33 -177.46 + 80. D(C 4,C 3,C 2,C 1) 58.96 -0.000028 0.30 59.26 + 81. D(C 4,C 3,C 2,H 13) -63.92 -0.000090 0.31 -63.60 + 82. D(C 8,C 3,C 2,H 14) -55.89 0.000017 0.35 -55.54 + 83. D(C 8,C 3,C 2,H 13) 59.33 0.000004 0.34 59.67 + 84. D(C 5,C 4,C 3,H 15) -151.23 -0.000416 0.12 -151.12 + 85. D(C 5,C 4,C 3,C 8) -32.17 0.000009 -0.07 -32.24 + 86. D(C 5,C 4,C 3,C 2) 91.43 -0.000136 -0.01 91.42 + 87. D(H 16,C 4,C 3,C 8) 152.50 -0.000061 -0.03 152.47 + 88. D(H 16,C 4,C 3,C 2) -83.90 -0.000207 0.03 -83.87 + 89. D(H 17,C 5,C 4,H 16) -0.39 0.000030 -0.05 -0.44 + 90. D(H 17,C 5,C 4,C 3) -175.62 0.000003 -0.02 -175.65 + 91. D(C 6,C 5,C 4,H 16) 179.43 -0.000028 -0.27 179.16 + 92. D(C 6,C 5,C 4,C 3) 4.20 -0.000055 -0.24 3.95 + 93. D(H 18,C 6,C 5,H 17) 11.09 0.000019 0.04 11.13 + 94. D(H 18,C 6,C 5,C 4) -168.73 0.000076 0.25 -168.48 + 95. D(C 7,C 6,C 5,H 17) -166.77 -0.000041 -0.02 -166.79 + 96. D(C 7,C 6,C 5,C 4) 13.40 0.000016 0.19 13.60 + 97. D(C 8,C 7,C 6,C 5) 0.74 0.000051 0.24 0.98 + 98. D(H 19,C 7,C 6,H 18) -1.01 -0.000033 0.17 -0.84 + 99. D(H 19,C 7,C 6,C 5) 176.83 0.000028 0.23 177.06 + 100. D(C 8,C 7,C 6,H 18) -177.09 -0.000010 0.18 -176.92 + 101. D(H 21,C 8,C 7,C 6) -153.04 -0.000073 -0.75 -153.79 + 102. D(H 20,C 8,C 7,H 19) -83.83 0.000308 -1.03 -84.86 + 103. D(C 3,C 8,C 7,H 19) 154.23 0.000056 -0.57 153.66 + 104. D(C 3,C 8,C 7,C 6) -29.62 0.000043 -0.58 -30.20 + 105. D(H 20,C 8,C 3,H 15) 41.33 -0.000202 0.89 42.22 + 106. D(H 20,C 8,C 3,C 4) -77.89 -0.000176 0.90 -76.99 + 107. D(H 20,C 8,C 3,C 2) 158.88 -0.000172 0.85 159.73 + 108. D(H 20,C 8,C 7,C 6) 92.32 0.000296 -1.04 91.28 + 109. D(C 7,C 8,C 3,H 15) 162.31 -0.000040 0.44 162.75 + 110. D(C 7,C 8,C 3,C 4) 43.09 -0.000014 0.44 43.54 + 111. D(C 7,C 8,C 3,C 2) -80.13 -0.000010 0.40 -79.74 + 112. D(H 23,C 9,C 0,H 10) -0.57 -0.000020 0.02 -0.56 + 113. D(H 23,C 9,C 0,C 1) -179.18 -0.000008 -0.00 -179.19 + 114. D(H 22,C 9,C 0,H 10) 179.63 -0.000018 0.02 179.66 + 115. D(H 22,C 9,C 0,C 1) 1.02 -0.000006 0.00 1.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.494 %) +Internal coordinates : 0.000 s ( 0.644 %) +B/P matrices and projection : 0.001 s (30.099 %) +Hessian update/contruction : 0.000 s ( 6.569 %) +Making the step : 0.001 s (17.325 %) +Converting the step to Cartesian: 0.000 s ( 1.481 %) +Storing new data : 0.000 s ( 0.386 %) +Checking convergence : 0.000 s ( 0.451 %) +Final printing : 0.002 s (42.550 %) +Total time : 0.005 s + +Time for energy+gradient : 4.922 s +Time for complete geometry iter : 5.548 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.016053 -0.161229 -0.140651 + C 1.684875 0.220626 -0.723448 + C 0.609055 0.453846 0.349862 + C -0.732952 1.002364 -0.196062 + C -1.327292 0.045605 -1.212265 + C -2.193509 -0.923025 -0.823239 + C -2.641304 -1.014886 0.567746 + C -2.422660 0.012799 1.425110 + C -1.736097 1.267493 0.946462 + C 3.649153 -1.329876 -0.340294 + H 3.485344 0.591052 0.522272 + H 1.800729 1.156628 -1.319064 + H 1.351626 -0.566361 -1.432374 + H 0.418583 -0.496418 0.893484 + H 0.994504 1.175474 1.105073 + H -0.511379 1.969477 -0.698494 + H -0.984044 0.100299 -2.257768 + H -2.569173 -1.661387 -1.549789 + H -3.186502 -1.913854 0.896028 + H -2.799225 -0.029893 2.460018 + H -2.522691 1.981500 0.599213 + H -1.221733 1.781770 1.785951 + H 3.218212 -2.112506 -0.987849 + H 4.620428 -1.549494 0.130081 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.699515 -0.304679 -0.265793 + 1 C 6.0000 0 12.011 3.183953 0.416922 -1.367118 + 2 C 6.0000 0 12.011 1.150947 0.857645 0.661142 + 3 C 6.0000 0 12.011 -1.385078 1.894193 -0.370504 + 4 C 6.0000 0 12.011 -2.508219 0.086181 -2.290849 + 5 C 6.0000 0 12.011 -4.145131 -1.744264 -1.555696 + 6 C 6.0000 0 12.011 -4.991341 -1.917857 1.072884 + 7 C 6.0000 0 12.011 -4.578164 0.024187 2.693068 + 8 C 6.0000 0 12.011 -3.280749 2.395214 1.788554 + 9 C 6.0000 0 12.011 6.895900 -2.513101 -0.643062 + 10 H 1.0000 0 1.008 6.586346 1.116926 0.986951 + 11 H 1.0000 0 1.008 3.402884 2.185710 -2.492670 + 12 H 1.0000 0 1.008 2.554203 -1.070268 -2.706794 + 13 H 1.0000 0 1.008 0.791008 -0.938095 1.688441 + 14 H 1.0000 0 1.008 1.879341 2.221324 2.088285 + 15 H 1.0000 0 1.008 -0.966367 3.721772 -1.319963 + 16 H 1.0000 0 1.008 -1.859573 0.189537 -4.266563 + 17 H 1.0000 0 1.008 -4.855033 -3.139567 -2.928677 + 18 H 1.0000 0 1.008 -6.021617 -3.616660 1.693248 + 19 H 1.0000 0 1.008 -5.289768 -0.056490 4.648760 + 20 H 1.0000 0 1.008 -4.767195 3.744493 1.132349 + 21 H 1.0000 0 1.008 -2.308742 3.367057 3.374958 + 22 H 1.0000 0 1.008 6.081539 -3.992058 -1.866764 + 23 H 1.0000 0 1.008 8.731344 -2.928120 0.245817 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502497758325 0.00000000 0.00000000 + C 2 1 0 1.537457267311 112.81272884 0.00000000 + C 3 2 1 1.549156657730 114.44815250 173.49097136 + C 4 3 2 1.517002483701 110.61887505 59.30649688 + C 5 4 3 1.356434837307 120.56056044 91.43922389 + C 6 5 4 1.464171372965 120.83536514 3.94703691 + C 7 6 5 1.356103067349 120.24969599 13.57196982 + C 8 7 6 1.508220488125 120.21100116 0.98529956 + C 1 2 3 1.344026706232 125.50004418 116.94568426 + H 1 2 3 1.107080607330 115.79384631 298.27917319 + H 2 1 3 1.115473235892 109.16885234 120.77228014 + H 2 1 3 1.110396336022 109.47618759 237.06511066 + H 3 2 1 1.111219215525 109.37461604 296.19489933 + H 3 2 1 1.113401038654 109.24405420 52.24236650 + H 4 3 2 1.112133290092 107.12865433 300.74793209 + H 5 4 3 1.101765626649 118.83575623 276.14358522 + H 6 5 4 1.101897550656 120.47178775 184.33516200 + H 7 6 5 1.101432346842 119.06126465 191.51471115 + H 8 7 6 1.102114795325 120.61253228 177.07179598 + H 9 8 7 1.117639249069 108.04044234 91.28324809 + H 9 8 7 1.110762294567 110.86154145 206.26393438 + H 10 1 2 1.103426032618 121.32734250 1.02508288 + H 10 1 2 1.101298947092 121.69426448 180.81344551 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839309280065 0.00000000 0.00000000 + C 2 1 0 2.905373177825 112.81272884 0.00000000 + C 3 2 1 2.927481821650 114.44815250 173.49097136 + C 4 3 2 2.866719238673 110.61887505 59.30649688 + C 5 4 3 2.563290361020 120.56056044 91.43922389 + C 6 5 4 2.766882908032 120.83536514 3.94703691 + C 7 6 5 2.562663406661 120.24969599 13.57196982 + C 8 7 6 2.850123672125 120.21100116 0.98529956 + C 1 2 3 2.539842391454 125.50004418 116.94568426 + H 1 2 3 2.092079156029 115.79384631 298.27917319 + H 2 1 3 2.107938925554 109.16885234 120.77228014 + H 2 1 3 2.098344975190 109.47618759 237.06511066 + H 3 2 1 2.099899992092 109.37461604 296.19489933 + H 3 2 1 2.104023040280 109.24405420 52.24236650 + H 4 3 2 2.101627342690 107.12865433 300.74793209 + H 5 4 3 2.082035298134 118.83575623 276.14358522 + H 6 5 4 2.082284598378 120.47178775 184.33516200 + H 7 6 5 2.081405490573 119.06126465 191.51471115 + H 8 7 6 2.082695131308 120.61253228 177.07179598 + H 9 8 7 2.112032097262 108.04044234 91.28324809 + H 9 8 7 2.099036536617 110.86154145 206.26393438 + H 10 1 2 2.085173010688 121.32734250 1.02508288 + H 10 1 2 2.081153401580 121.69426448 180.81344551 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4701 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11811 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1774 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.918380725654 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.528e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104737 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4364 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6229942181520869 0.00e+00 1.63e-04 1.27e-03 5.98e-03 0.700 0.1 + 2 -388.6230704360374943 -7.62e-05 1.53e-04 1.24e-03 4.68e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6231294045083473 -5.90e-05 1.20e-04 9.71e-04 3.43e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -388.6231713512805186 -4.19e-05 2.98e-04 2.41e-03 2.45e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -388.6232697078664273 -9.84e-05 2.16e-05 1.25e-04 4.37e-05 0.2 + 6 -388.6232697900584867 -8.22e-08 5.69e-06 3.60e-05 7.98e-06 0.1 + 7 -388.6232697830573102 7.00e-09 3.54e-06 2.91e-05 1.58e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62326979036123 Eh -10574.97679 eV + +Components: +Nuclear Repulsion : 492.91838072565366 Eh 13412.99104 eV +Electronic Energy : -881.54165051601490 Eh -23987.96784 eV +One Electron Energy: -1500.09383603430456 Eh -40819.62851 eV +Two Electron Energy: 618.55218551828966 Eh 16831.66067 eV + +Virial components: +Potential Energy : -772.50177644959012 Eh -21020.84202 eV +Kinetic Energy : 383.87850665922883 Eh 10445.86522 eV +Virial Ratio : 2.01236006457466 + +DFT components: +N(Alpha) : 37.000060291756 electrons +N(Beta) : 37.000060291756 electrons +N(Total) : 74.000120583512 electrons +E(X) : -56.317021804729 Eh +E(C) : -2.426925846476 Eh +E(XC) : -58.743947651206 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.0012e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5362e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4513e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5787e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7034e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023674842 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646944631988 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000357685 -0.000024103 0.000011139 + 2 C : 0.000338915 0.000071362 -0.000155629 + 3 C : 0.000273787 0.000175538 0.000142187 + 4 C : -0.000052968 0.000271665 -0.000053373 + 5 C : -0.000211801 -0.000029100 -0.000393952 + 6 C : -0.000352016 -0.000316005 -0.000263517 + 7 C : -0.000377667 -0.000314317 0.000106919 + 8 C : -0.000339961 -0.000032406 0.000342163 + 9 C : -0.000186265 0.000325126 0.000233085 + 10 C : 0.000332639 -0.000231298 -0.000025138 + 11 H : 0.000090271 -0.000001971 0.000011953 + 12 H : 0.000098673 0.000052051 -0.000047724 + 13 H : 0.000118158 -0.000017214 -0.000046052 + 14 H : 0.000081260 -0.000012413 0.000058736 + 15 H : 0.000083574 0.000066160 0.000065001 + 16 H : -0.000006605 0.000121541 -0.000041653 + 17 H : -0.000054680 -0.000010760 -0.000171655 + 18 H : -0.000062455 -0.000092386 -0.000084651 + 19 H : -0.000074378 -0.000097039 0.000038376 + 20 H : -0.000074898 -0.000015320 0.000120407 + 21 H : -0.000071116 0.000112821 0.000049248 + 22 H : -0.000036352 0.000102568 0.000104294 + 23 H : 0.000074814 -0.000065831 -0.000008425 + 24 H : 0.000051388 -0.000038670 0.000008261 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0014304789 +RMS gradient ... 0.0001685836 +MAX gradient ... 0.0003939517 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000149842 -0.000091041 -0.000126167 + 2 C : -0.000094374 0.000316284 0.000196954 + 3 C : 0.000262939 -0.000348596 0.000249844 + 4 C : -0.000296746 0.000227098 -0.000131428 + 5 C : -0.000143191 -0.000243867 0.000038162 + 6 C : 0.000169791 0.000215386 0.000116858 + 7 C : 0.000059686 -0.000021223 -0.000156571 + 8 C : 0.000138313 -0.000014872 -0.000144135 + 9 C : 0.000154869 -0.000075185 -0.000073439 + 10 C : -0.000155354 0.000113260 0.000058983 + 11 H : 0.000023411 -0.000010078 -0.000032289 + 12 H : -0.000045845 -0.000071997 -0.000065651 + 13 H : 0.000098920 -0.000110504 0.000040138 + 14 H : -0.000159466 -0.000039539 -0.000131454 + 15 H : -0.000087077 0.000111958 -0.000127540 + 16 H : 0.000103641 -0.000134417 -0.000129198 + 17 H : 0.000011360 0.000134877 0.000015015 + 18 H : -0.000064471 -0.000096728 0.000126172 + 19 H : 0.000032156 -0.000003864 0.000007942 + 20 H : -0.000115061 0.000021954 -0.000027247 + 21 H : -0.000023805 0.000143955 0.000221333 + 22 H : -0.000044505 -0.000019907 0.000065009 + 23 H : 0.000032410 -0.000006441 0.000016760 + 24 H : -0.000007441 0.000003485 -0.000008053 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003772610 0.0003360640 0.0000549514 + +Norm of the Cartesian gradient ... 0.0011062554 +RMS gradient ... 0.0001303734 +MAX gradient ... 0.0003485959 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.968 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 4.7%) +RI-J Coulomb gradient .... 0.217 sec ( 22.4%) +XC gradient .... 0.663 sec ( 68.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646944632 Eh +Current gradient norm .... 0.001106255 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998384044 +Lowest eigenvalues of augmented Hessian: + -0.000021456 0.004417140 0.007451680 0.010957222 0.012278517 +Length of the computed step .... 0.056918906 +The final length of the internal step .... 0.056918906 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0053077154 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0150160242 RMS(Int)= 0.0053060209 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000010763 +Previously predicted energy change .... -0.000027639 +Actually observed energy change .... -0.000038381 +Ratio of predicted to observed change .... 1.388664686 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000383814 0.0000050000 NO + RMS gradient 0.0000863478 0.0001000000 YES + MAX gradient 0.0002608618 0.0003000000 YES + RMS step 0.0053077154 0.0020000000 NO + MAX step 0.0160168328 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.21 + Max(Dihed) 0.92 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5025 0.000004 -0.0000 1.5025 + 2. B(C 2,C 1) 1.5375 -0.000087 -0.0002 1.5373 + 3. B(C 3,C 2) 1.5492 0.000100 -0.0004 1.5487 + 4. B(C 4,C 3) 1.5170 -0.000025 -0.0001 1.5169 + 5. B(C 5,C 4) 1.3564 -0.000179 0.0002 1.3566 + 6. B(C 6,C 5) 1.4642 -0.000261 -0.0000 1.4641 + 7. B(C 7,C 6) 1.3561 -0.000073 -0.0001 1.3560 + 8. B(C 8,C 7) 1.5082 -0.000058 0.0002 1.5084 + 9. B(C 8,C 3) 1.5434 0.000025 -0.0004 1.5429 + 10. B(C 9,C 0) 1.3440 -0.000166 0.0001 1.3441 + 11. B(H 10,C 0) 1.1071 -0.000015 0.0000 1.1071 + 12. B(H 11,C 1) 1.1155 -0.000030 0.0000 1.1155 + 13. B(H 12,C 1) 1.1104 0.000020 0.0000 1.1104 + 14. B(H 13,C 2) 1.1112 -0.000001 -0.0000 1.1112 + 15. B(H 14,C 2) 1.1134 -0.000044 0.0000 1.1134 + 16. B(H 15,C 3) 1.1121 -0.000038 0.0001 1.1122 + 17. B(H 16,C 4) 1.1018 -0.000002 0.0000 1.1018 + 18. B(H 17,C 5) 1.1019 0.000005 0.0000 1.1019 + 19. B(H 18,C 6) 1.1014 -0.000011 0.0000 1.1015 + 20. B(H 19,C 7) 1.1021 0.000011 -0.0000 1.1021 + 21. B(H 20,C 8) 1.1176 0.000038 -0.0000 1.1176 + 22. B(H 21,C 8) 1.1108 0.000020 -0.0002 1.1106 + 23. B(H 22,C 9) 1.1034 -0.000017 -0.0000 1.1034 + 24. B(H 23,C 9) 1.1013 -0.000011 -0.0001 1.1012 + 25. A(C 9,C 0,H 10) 118.69 -0.000013 0.03 118.73 + 26. A(C 1,C 0,C 9) 125.50 -0.000022 0.03 125.53 + 27. A(C 1,C 0,H 10) 115.79 0.000035 -0.06 115.73 + 28. A(C 2,C 1,H 12) 110.07 -0.000006 -0.01 110.06 + 29. A(C 2,C 1,H 11) 108.55 0.000030 -0.00 108.55 + 30. A(C 0,C 1,H 11) 109.17 -0.000025 -0.02 109.15 + 31. A(H 11,C 1,H 12) 106.56 0.000003 -0.02 106.54 + 32. A(C 0,C 1,H 12) 109.48 -0.000116 0.06 109.53 + 33. A(C 0,C 1,C 2) 112.81 0.000110 -0.00 112.81 + 34. A(H 13,C 2,H 14) 106.37 0.000161 -0.05 106.32 + 35. A(C 3,C 2,H 14) 108.03 -0.000237 0.06 108.09 + 36. A(C 1,C 2,C 3) 114.45 0.000117 -0.07 114.38 + 37. A(C 1,C 2,H 14) 109.24 0.000013 0.02 109.26 + 38. A(C 3,C 2,H 13) 109.07 -0.000084 0.04 109.11 + 39. A(C 1,C 2,H 13) 109.37 0.000032 0.00 109.37 + 40. A(C 2,C 3,C 4) 110.62 0.000073 0.06 110.67 + 41. A(C 2,C 3,H 15) 107.13 -0.000023 0.03 107.16 + 42. A(C 8,C 3,H 15) 108.33 0.000186 -0.16 108.17 + 43. A(C 4,C 3,C 8) 110.46 0.000111 -0.13 110.33 + 44. A(C 2,C 3,C 8) 111.29 -0.000232 0.14 111.43 + 45. A(C 4,C 3,H 15) 108.90 -0.000116 0.07 108.96 + 46. A(C 5,C 4,H 16) 120.43 0.000142 -0.10 120.33 + 47. A(C 3,C 4,H 16) 118.84 -0.000104 0.15 118.98 + 48. A(C 3,C 4,C 5) 120.56 -0.000036 -0.04 120.52 + 49. A(C 6,C 5,H 17) 118.69 -0.000174 0.04 118.73 + 50. A(C 4,C 5,H 17) 120.47 0.000155 -0.06 120.42 + 51. A(C 4,C 5,C 6) 120.84 0.000018 0.01 120.85 + 52. A(C 5,C 6,H 18) 119.06 -0.000025 0.01 119.08 + 53. A(C 5,C 6,C 7) 120.25 0.000036 -0.03 120.22 + 54. A(C 7,C 6,H 18) 120.66 -0.000010 0.01 120.67 + 55. A(C 6,C 7,C 8) 120.21 0.000092 -0.12 120.09 + 56. A(C 8,C 7,H 19) 119.06 -0.000016 0.10 119.16 + 57. A(C 6,C 7,H 19) 120.61 -0.000078 0.02 120.63 + 58. A(C 3,C 8,C 7) 112.82 -0.000197 -0.04 112.78 + 59. A(H 20,C 8,H 21) 105.36 -0.000021 0.21 105.57 + 60. A(C 7,C 8,H 21) 110.86 -0.000087 0.12 110.98 + 61. A(C 3,C 8,H 21) 109.76 0.000141 0.05 109.81 + 62. A(C 7,C 8,H 20) 108.04 0.000000 -0.13 107.91 + 63. A(C 3,C 8,H 20) 109.71 0.000178 -0.20 109.51 + 64. A(H 22,C 9,H 23) 116.98 -0.000023 0.12 117.10 + 65. A(C 0,C 9,H 23) 121.69 -0.000018 -0.03 121.67 + 66. A(C 0,C 9,H 22) 121.33 0.000041 -0.10 121.23 + 67. D(C 2,C 1,C 0,C 9) 116.95 -0.000082 0.44 117.39 + 68. D(H 11,C 1,C 0,H 10) 59.05 0.000019 0.38 59.43 + 69. D(C 2,C 1,C 0,H 10) -61.72 -0.000074 0.40 -61.32 + 70. D(H 11,C 1,C 0,C 9) -122.28 0.000011 0.43 -121.85 + 71. D(H 12,C 1,C 0,C 9) -5.99 -0.000066 0.42 -5.57 + 72. D(C 3,C 2,C 1,H 11) 52.37 -0.000092 0.82 53.18 + 73. D(H 13,C 2,C 1,H 12) 58.80 -0.000111 0.86 59.66 + 74. D(C 3,C 2,C 1,C 0) 173.49 -0.000032 0.79 174.28 + 75. D(H 13,C 2,C 1,C 0) -63.81 -0.000034 0.80 -63.01 + 76. D(H 13,C 2,C 1,H 11) 175.07 -0.000094 0.82 175.89 + 77. D(C 3,C 2,C 1,H 12) -63.91 -0.000110 0.85 -63.06 + 78. D(C 4,C 3,C 2,H 14) -178.78 -0.000050 0.18 -178.60 + 79. D(C 8,C 3,C 2,C 1) -177.50 0.000062 0.13 -177.37 + 80. D(C 4,C 3,C 2,C 1) 59.31 0.000030 0.16 59.47 + 81. D(C 4,C 3,C 2,H 13) -63.56 -0.000030 0.17 -63.39 + 82. D(C 8,C 3,C 2,H 14) -55.58 -0.000019 0.15 -55.44 + 83. D(C 8,C 3,C 2,H 13) 59.63 0.000001 0.14 59.77 + 84. D(C 5,C 4,C 3,H 15) -151.08 -0.000191 0.12 -150.97 + 85. D(C 5,C 4,C 3,C 8) -32.23 0.000032 -0.13 -32.36 + 86. D(C 5,C 4,C 3,C 2) 91.44 -0.000136 0.00 91.44 + 87. D(H 16,C 4,C 3,C 8) 152.48 -0.000001 -0.09 152.39 + 88. D(H 16,C 4,C 3,C 2) -83.86 -0.000169 0.04 -83.81 + 89. D(H 17,C 5,C 4,H 16) -0.44 0.000013 -0.08 -0.52 + 90. D(H 17,C 5,C 4,C 3) -175.66 -0.000009 -0.05 -175.71 + 91. D(C 6,C 5,C 4,H 16) 179.17 -0.000044 -0.22 178.95 + 92. D(C 6,C 5,C 4,C 3) 3.95 -0.000066 -0.19 3.76 + 93. D(H 18,C 6,C 5,H 17) 11.13 -0.000006 0.11 11.24 + 94. D(H 18,C 6,C 5,C 4) -168.49 0.000049 0.25 -168.24 + 95. D(C 7,C 6,C 5,H 17) -166.81 -0.000045 0.02 -166.78 + 96. D(C 7,C 6,C 5,C 4) 13.57 0.000009 0.17 13.74 + 97. D(C 8,C 7,C 6,C 5) 0.99 0.000051 0.21 1.20 + 98. D(H 19,C 7,C 6,H 18) -0.84 -0.000019 0.15 -0.69 + 99. D(H 19,C 7,C 6,C 5) 177.07 0.000020 0.23 177.30 + 100. D(C 8,C 7,C 6,H 18) -176.92 0.000012 0.13 -176.80 + 101. D(H 21,C 8,C 7,C 6) -153.74 0.000051 -0.66 -154.40 + 102. D(H 20,C 8,C 7,H 19) -84.86 0.000156 -0.92 -85.78 + 103. D(C 3,C 8,C 7,H 19) 153.68 0.000057 -0.55 153.13 + 104. D(C 3,C 8,C 7,C 6) -30.17 0.000024 -0.53 -30.71 + 105. D(H 20,C 8,C 3,H 15) 42.22 -0.000025 0.71 42.93 + 106. D(H 20,C 8,C 3,C 4) -76.97 -0.000064 0.81 -76.16 + 107. D(H 20,C 8,C 3,C 2) 159.75 -0.000073 0.73 160.47 + 108. D(H 20,C 8,C 7,C 6) 91.28 0.000123 -0.90 90.38 + 109. D(C 7,C 8,C 3,H 15) 162.73 -0.000031 0.37 163.11 + 110. D(C 7,C 8,C 3,C 4) 43.53 -0.000069 0.48 44.01 + 111. D(C 7,C 8,C 3,C 2) -79.75 -0.000079 0.40 -79.35 + 112. D(H 23,C 9,C 0,H 10) -0.56 -0.000005 0.02 -0.53 + 113. D(H 23,C 9,C 0,C 1) -179.19 0.000002 -0.02 -179.21 + 114. D(H 22,C 9,C 0,H 10) 179.66 -0.000002 0.02 179.68 + 115. D(H 22,C 9,C 0,C 1) 1.03 0.000006 -0.02 1.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.983 %) +Internal coordinates : 0.000 s ( 1.363 %) +B/P matrices and projection : 0.002 s (35.799 %) +Hessian update/contruction : 0.000 s ( 6.034 %) +Making the step : 0.001 s (20.045 %) +Converting the step to Cartesian: 0.000 s ( 1.855 %) +Storing new data : 0.000 s ( 0.447 %) +Checking convergence : 0.000 s ( 0.648 %) +Final printing : 0.001 s (32.782 %) +Total time : 0.004 s + +Time for energy+gradient : 5.169 s +Time for complete geometry iter : 5.892 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.013739 -0.167945 -0.134869 + C 1.687207 0.228029 -0.718802 + C 0.609300 0.458589 0.352743 + C -0.732519 1.002649 -0.196930 + C -1.324628 0.042442 -1.211029 + C -2.190287 -0.925871 -0.819378 + C -2.636075 -1.016335 0.572263 + C -2.419012 0.013857 1.426876 + C -1.740378 1.270084 0.940346 + C 3.644285 -1.335462 -0.349269 + H 3.481491 0.573032 0.541780 + H 1.811686 1.168810 -1.305130 + H 1.350602 -0.549480 -1.436586 + H 0.420966 -0.491905 0.896693 + H 0.991522 1.181156 1.108753 + H -0.512962 1.969791 -0.700397 + H -0.981467 0.092084 -2.256816 + H -2.564710 -1.666078 -1.544712 + H -3.177167 -1.916705 0.903563 + H -2.790624 -0.028773 2.463529 + H -2.532574 1.971118 0.579729 + H -1.233586 1.797367 1.776104 + H 3.212945 -2.105464 -1.011512 + H 4.612248 -1.564985 0.123052 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.695142 -0.317371 -0.254865 + 1 C 6.0000 0 12.011 3.188359 0.430913 -1.358338 + 2 C 6.0000 0 12.011 1.151410 0.866608 0.666588 + 3 C 6.0000 0 12.011 -1.384259 1.894731 -0.372144 + 4 C 6.0000 0 12.011 -2.503184 0.080204 -2.288513 + 5 C 6.0000 0 12.011 -4.139042 -1.749643 -1.548400 + 6 C 6.0000 0 12.011 -4.981460 -1.920596 1.081421 + 7 C 6.0000 0 12.011 -4.571271 0.026186 2.696404 + 8 C 6.0000 0 12.011 -3.288838 2.400111 1.776996 + 9 C 6.0000 0 12.011 6.886701 -2.523658 -0.660022 + 10 H 1.0000 0 1.008 6.579064 1.082873 1.023816 + 11 H 1.0000 0 1.008 3.423591 2.208730 -2.466339 + 12 H 1.0000 0 1.008 2.552268 -1.038367 -2.714753 + 13 H 1.0000 0 1.008 0.795511 -0.929565 1.694504 + 14 H 1.0000 0 1.008 1.873706 2.232061 2.095239 + 15 H 1.0000 0 1.008 -0.969358 3.722365 -1.323559 + 16 H 1.0000 0 1.008 -1.854704 0.174013 -4.264765 + 17 H 1.0000 0 1.008 -4.846599 -3.148431 -2.919083 + 18 H 1.0000 0 1.008 -6.003976 -3.622048 1.707488 + 19 H 1.0000 0 1.008 -5.273515 -0.054373 4.655395 + 20 H 1.0000 0 1.008 -4.785871 3.724872 1.095529 + 21 H 1.0000 0 1.008 -2.331139 3.396531 3.356350 + 22 H 1.0000 0 1.008 6.071586 -3.978750 -1.911481 + 23 H 1.0000 0 1.008 8.715885 -2.957392 0.232534 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502485400809 0.00000000 0.00000000 + C 2 1 0 1.537286382450 112.81076184 0.00000000 + C 3 2 1 1.548747298309 114.38009485 174.28071293 + C 4 3 2 1.516900152803 110.67654864 59.46251298 + C 5 4 3 1.356608668729 120.52392003 91.44383927 + C 6 5 4 1.464095999664 120.85085071 3.76089906 + C 7 6 5 1.356014289526 120.22308242 13.73588569 + C 8 7 6 1.508430322447 120.09517657 1.19151047 + C 1 2 3 1.344117011055 125.52831273 117.38873470 + H 1 2 3 1.107109719930 115.73216420 298.67685995 + H 2 1 3 1.115501979567 109.14884991 120.75582797 + H 2 1 3 1.110422161013 109.53132077 237.03992875 + H 3 2 1 1.111210469605 109.37557573 296.99068585 + H 3 2 1 1.113439376192 109.26310377 52.98782058 + H 4 3 2 1.112226673607 107.16332844 300.77875107 + H 5 4 3 1.101768977272 118.97757285 276.18647437 + H 6 5 4 1.101910903698 120.41539657 184.28766670 + H 7 6 5 1.101456205116 119.07691005 191.76017236 + H 8 7 6 1.102071908928 120.62816765 177.29941524 + H 9 8 7 1.117616422409 107.91219155 90.38261744 + H 9 8 7 1.110566431424 110.97620373 205.60258236 + H 10 1 2 1.103414631669 121.23161270 1.00159466 + H 10 1 2 1.101235289512 121.66603843 180.79142505 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839285927743 0.00000000 0.00000000 + C 2 1 0 2.905050252238 112.81076184 0.00000000 + C 3 2 1 2.926708244454 114.38009485 174.28071293 + C 4 3 2 2.866525861300 110.67654864 59.46251298 + C 5 4 3 2.563618854802 120.52392003 91.44383927 + C 6 5 4 2.766740473134 120.85085071 3.76089906 + C 7 6 5 2.562495640888 120.22308242 13.73588569 + C 8 7 6 2.850520201527 120.09517657 1.19151047 + C 1 2 3 2.540013042838 125.52831273 117.38873470 + H 1 2 3 2.092134170870 115.73216420 298.67685995 + H 2 1 3 2.107993243229 109.14884991 120.75582797 + H 2 1 3 2.098393777351 109.53132077 237.03992875 + H 3 2 1 2.099883464700 109.37557573 296.99068585 + H 3 2 1 2.104095487728 109.26310377 52.98782058 + H 4 3 2 2.101803811959 107.16332844 300.77875107 + H 5 4 3 2.082041629894 118.97757285 276.18647437 + H 6 5 4 2.082309831971 120.41539657 184.28766670 + H 7 6 5 2.081450576178 119.07691005 191.76017236 + H 8 7 6 2.082614087762 120.62816765 177.29941524 + H 9 8 7 2.111988961126 107.91219155 90.38261744 + H 9 8 7 2.098666408917 110.97620373 205.60258236 + H 10 1 2 2.085151466017 121.23161270 1.00159466 + H 10 1 2 2.081033106187 121.66603843 180.79142505 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4701 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11814 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1774 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 493.002903540431 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.557e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104717 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4363 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6230593951509036 0.00e+00 1.45e-04 1.13e-03 5.54e-03 0.700 0.1 + 2 -388.6231195388236301 -6.01e-05 1.37e-04 1.11e-03 4.34e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -388.6231662928183823 -4.68e-05 3.60e-04 2.90e-03 3.18e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -388.6232773330350483 -1.11e-04 4.83e-05 4.05e-04 8.41e-05 0.1 + 5 -388.6232774802004997 -1.47e-07 3.13e-05 3.66e-04 2.28e-04 0.1 + 6 -388.6232775902552703 -1.10e-07 2.50e-05 2.03e-04 1.33e-04 0.1 + 7 -388.6232777461234491 -1.56e-07 7.56e-06 8.60e-05 1.09e-05 0.1 + 8 -388.6232777451184575 1.00e-09 5.22e-06 4.44e-05 1.33e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62327775983442 Eh -10574.97701 eV + +Components: +Nuclear Repulsion : 493.00290354043113 Eh 13415.29103 eV +Electronic Energy : -881.62618130026556 Eh -23990.26803 eV +One Electron Energy: -1500.26278768712496 Eh -40824.22592 eV +Two Electron Energy: 618.63660638685940 Eh 16833.95788 eV + +Virial components: +Potential Energy : -772.50323094150906 Eh -21020.88159 eV +Kinetic Energy : 383.87995318167464 Eh 10445.90459 eV +Virial Ratio : 2.01235627059670 + +DFT components: +N(Alpha) : 37.000051862423 electrons +N(Beta) : 37.000051862423 electrons +N(Total) : 74.000103724845 electrons +E(X) : -56.317358825357 Eh +E(C) : -2.426978339024 Eh +E(XC) : -58.744337164381 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0050e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4369e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.2189e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1826e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3295e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5417e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023679579 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646957338614 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000357983 -0.000025329 0.000012493 + 2 C : 0.000339661 0.000073950 -0.000154275 + 3 C : 0.000274672 0.000177189 0.000142770 + 4 C : -0.000053502 0.000271674 -0.000054179 + 5 C : -0.000211991 -0.000030188 -0.000393904 + 6 C : -0.000351302 -0.000316945 -0.000262546 + 7 C : -0.000376847 -0.000314709 0.000108074 + 8 C : -0.000339856 -0.000032334 0.000342266 + 9 C : -0.000188338 0.000325585 0.000230391 + 10 C : 0.000332130 -0.000232256 -0.000026854 + 11 H : 0.000090083 -0.000002619 0.000012349 + 12 H : 0.000098733 0.000052708 -0.000046933 + 13 H : 0.000117977 -0.000016228 -0.000045958 + 14 H : 0.000081582 -0.000011957 0.000058795 + 15 H : 0.000083850 0.000066662 0.000065202 + 16 H : -0.000006598 0.000121405 -0.000041785 + 17 H : -0.000054579 -0.000011594 -0.000171872 + 18 H : -0.000062282 -0.000092790 -0.000084544 + 19 H : -0.000074142 -0.000097294 0.000038756 + 20 H : -0.000074838 -0.000015339 0.000120829 + 21 H : -0.000071335 0.000111948 0.000048281 + 22 H : -0.000036917 0.000103366 0.000103645 + 23 H : 0.000074725 -0.000065931 -0.000008953 + 24 H : 0.000051132 -0.000038974 0.000007951 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0014311305 +RMS gradient ... 0.0001686603 +MAX gradient ... 0.0003939036 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000108890 -0.000134993 -0.000105191 + 2 C : -0.000176328 0.000267597 0.000201867 + 3 C : 0.000218363 -0.000294485 0.000143079 + 4 C : -0.000220589 -0.000086592 -0.000070767 + 5 C : 0.000000571 -0.000004649 0.000082436 + 6 C : 0.000110620 0.000222726 0.000184557 + 7 C : 0.000104914 0.000112125 -0.000116601 + 8 C : 0.000035207 -0.000087678 -0.000166924 + 9 C : 0.000231957 0.000205156 -0.000078655 + 10 C : 0.000090672 -0.000142466 0.000055095 + 11 H : -0.000029030 0.000038997 -0.000038349 + 12 H : -0.000001914 -0.000067271 -0.000058612 + 13 H : 0.000014088 -0.000032350 -0.000022724 + 14 H : -0.000065470 0.000004200 -0.000058382 + 15 H : -0.000088864 0.000086118 -0.000071588 + 16 H : 0.000008308 -0.000001875 0.000008729 + 17 H : -0.000048807 -0.000042913 -0.000012951 + 18 H : -0.000039125 -0.000059660 0.000067782 + 19 H : -0.000006177 0.000013241 0.000019721 + 20 H : -0.000060851 -0.000053471 -0.000013119 + 21 H : -0.000100783 -0.000061645 0.000015714 + 22 H : 0.000047590 -0.000090291 0.000016462 + 23 H : -0.000111624 0.000105036 -0.000028528 + 24 H : -0.000021619 0.000105143 0.000046950 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003156456 0.0003546367 0.0000100698 + +Norm of the Cartesian gradient ... 0.0009149620 +RMS gradient ... 0.0001078293 +MAX gradient ... 0.0002944853 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.713 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.034 sec ( 4.8%) +RI-J Coulomb gradient .... 0.163 sec ( 22.9%) +XC gradient .... 0.482 sec ( 67.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646957339 Eh +Current gradient norm .... 0.000914962 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999826994 +Lowest eigenvalues of augmented Hessian: + -0.000003411 0.004028811 0.006610007 0.010788466 0.012387821 +Length of the computed step .... 0.018603820 +The final length of the internal step .... 0.018603820 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0017348152 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0051736736 RMS(Int)= 0.0017345426 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001706 +Previously predicted energy change .... -0.000010763 +Actually observed energy change .... -0.000012707 +Ratio of predicted to observed change .... 1.180607631 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000127066 0.0000050000 NO + RMS gradient 0.0000698246 0.0001000000 YES + MAX gradient 0.0002843543 0.0003000000 YES + RMS step 0.0017348152 0.0020000000 YES + MAX step 0.0051338442 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.07 + Max(Dihed) 0.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5025 0.000018 -0.0001 1.5024 + 2. B(C 2,C 1) 1.5373 -0.000157 0.0002 1.5375 + 3. B(C 3,C 2) 1.5487 0.000003 -0.0002 1.5486 + 4. B(C 4,C 3) 1.5169 -0.000110 0.0001 1.5170 + 5. B(C 5,C 4) 1.3566 -0.000192 0.0002 1.3568 + 6. B(C 6,C 5) 1.4641 -0.000284 0.0003 1.4644 + 7. B(C 7,C 6) 1.3560 -0.000236 0.0001 1.3561 + 8. B(C 8,C 7) 1.5084 -0.000018 0.0000 1.5085 + 9. B(C 8,C 3) 1.5430 -0.000152 0.0000 1.5430 + 10. B(C 9,C 0) 1.3441 -0.000090 0.0001 1.3442 + 11. B(H 10,C 0) 1.1071 -0.000008 0.0000 1.1071 + 12. B(H 11,C 1) 1.1155 -0.000026 0.0000 1.1155 + 13. B(H 12,C 1) 1.1104 0.000030 -0.0000 1.1104 + 14. B(H 13,C 2) 1.1112 -0.000019 0.0000 1.1113 + 15. B(H 14,C 2) 1.1134 -0.000023 0.0000 1.1135 + 16. B(H 15,C 3) 1.1122 -0.000004 0.0000 1.1123 + 17. B(H 16,C 4) 1.1018 -0.000003 0.0000 1.1018 + 18. B(H 17,C 5) 1.1019 0.000010 -0.0000 1.1019 + 19. B(H 18,C 6) 1.1015 -0.000003 0.0000 1.1015 + 20. B(H 19,C 7) 1.1021 0.000008 -0.0000 1.1020 + 21. B(H 20,C 8) 1.1176 0.000027 -0.0000 1.1176 + 22. B(H 21,C 8) 1.1106 -0.000009 -0.0000 1.1106 + 23. B(H 22,C 9) 1.1034 -0.000013 0.0000 1.1034 + 24. B(H 23,C 9) 1.1012 -0.000020 0.0000 1.1012 + 25. A(C 9,C 0,H 10) 118.73 0.000037 -0.00 118.72 + 26. A(C 1,C 0,C 9) 125.53 0.000031 0.00 125.53 + 27. A(C 1,C 0,H 10) 115.73 -0.000067 0.00 115.73 + 28. A(C 2,C 1,H 12) 110.06 -0.000019 0.00 110.07 + 29. A(C 2,C 1,H 11) 108.55 0.000061 -0.03 108.52 + 30. A(C 0,C 1,H 11) 109.15 -0.000026 -0.00 109.15 + 31. A(H 11,C 1,H 12) 106.53 -0.000029 0.01 106.55 + 32. A(C 0,C 1,H 12) 109.53 -0.000022 0.03 109.56 + 33. A(C 0,C 1,C 2) 112.81 0.000032 -0.01 112.80 + 34. A(H 13,C 2,H 14) 106.31 0.000106 -0.04 106.28 + 35. A(C 3,C 2,H 14) 108.08 -0.000173 0.05 108.14 + 36. A(C 1,C 2,C 3) 114.38 -0.000092 -0.00 114.38 + 37. A(C 1,C 2,H 14) 109.26 0.000092 -0.01 109.26 + 38. A(C 3,C 2,H 13) 109.11 0.000003 0.01 109.12 + 39. A(C 1,C 2,H 13) 109.38 0.000076 -0.02 109.36 + 40. A(C 2,C 3,C 4) 110.68 0.000068 0.01 110.68 + 41. A(C 2,C 3,H 15) 107.16 0.000020 0.01 107.17 + 42. A(C 8,C 3,H 15) 108.17 -0.000007 -0.04 108.13 + 43. A(C 4,C 3,C 8) 110.33 0.000062 -0.05 110.29 + 44. A(C 2,C 3,C 8) 111.42 -0.000136 0.07 111.49 + 45. A(C 4,C 3,H 15) 108.96 -0.000008 0.00 108.96 + 46. A(C 5,C 4,H 16) 120.33 -0.000032 -0.01 120.32 + 47. A(C 3,C 4,H 16) 118.98 0.000093 0.01 118.99 + 48. A(C 3,C 4,C 5) 120.52 -0.000060 -0.00 120.52 + 49. A(C 6,C 5,H 17) 118.73 -0.000120 0.03 118.76 + 50. A(C 4,C 5,H 17) 120.42 0.000061 -0.03 120.39 + 51. A(C 4,C 5,C 6) 120.85 0.000059 -0.00 120.85 + 52. A(C 5,C 6,H 18) 119.08 0.000002 0.00 119.08 + 53. A(C 5,C 6,C 7) 120.22 0.000027 -0.01 120.22 + 54. A(C 7,C 6,H 18) 120.67 -0.000028 0.01 120.68 + 55. A(C 6,C 7,C 8) 120.10 0.000025 -0.04 120.06 + 56. A(C 8,C 7,H 19) 119.16 0.000069 0.01 119.17 + 57. A(C 6,C 7,H 19) 120.63 -0.000095 0.03 120.66 + 58. A(C 3,C 8,C 7) 112.78 -0.000102 0.00 112.79 + 59. A(H 20,C 8,H 21) 105.57 0.000115 0.01 105.58 + 60. A(C 7,C 8,H 21) 110.98 -0.000070 0.04 111.02 + 61. A(C 3,C 8,H 21) 109.81 0.000029 0.01 109.82 + 62. A(C 7,C 8,H 20) 107.91 -0.000052 -0.00 107.91 + 63. A(C 3,C 8,H 20) 109.51 0.000096 -0.07 109.44 + 64. A(H 22,C 9,H 23) 117.10 0.000188 -0.02 117.08 + 65. A(C 0,C 9,H 23) 121.67 -0.000050 0.01 121.68 + 66. A(C 0,C 9,H 22) 121.23 -0.000137 0.01 121.24 + 67. D(C 2,C 1,C 0,C 9) 117.39 -0.000064 0.27 117.66 + 68. D(H 11,C 1,C 0,H 10) 59.43 0.000022 0.20 59.63 + 69. D(C 2,C 1,C 0,H 10) -61.32 -0.000058 0.24 -61.08 + 70. D(H 11,C 1,C 0,C 9) -121.86 0.000016 0.23 -121.63 + 71. D(H 12,C 1,C 0,C 9) -5.57 -0.000046 0.25 -5.32 + 72. D(C 3,C 2,C 1,H 11) 53.18 -0.000040 0.29 53.48 + 73. D(H 13,C 2,C 1,H 12) 59.65 -0.000032 0.29 59.95 + 74. D(C 3,C 2,C 1,C 0) 174.28 -0.000010 0.26 174.54 + 75. D(H 13,C 2,C 1,C 0) -63.01 -0.000013 0.26 -62.75 + 76. D(H 13,C 2,C 1,H 11) 175.89 -0.000043 0.29 176.19 + 77. D(C 3,C 2,C 1,H 12) -63.06 -0.000029 0.29 -62.76 + 78. D(C 4,C 3,C 2,H 14) -178.60 -0.000051 0.05 -178.55 + 79. D(C 8,C 3,C 2,C 1) -177.37 0.000051 0.01 -177.37 + 80. D(C 4,C 3,C 2,C 1) 59.46 0.000020 0.02 59.48 + 81. D(C 4,C 3,C 2,H 13) -63.39 -0.000017 0.03 -63.36 + 82. D(C 8,C 3,C 2,H 14) -55.43 -0.000020 0.04 -55.40 + 83. D(C 8,C 3,C 2,H 13) 59.77 0.000014 0.02 59.80 + 84. D(C 5,C 4,C 3,H 15) -150.97 -0.000008 0.05 -150.92 + 85. D(C 5,C 4,C 3,C 8) -32.35 0.000015 -0.03 -32.38 + 86. D(C 5,C 4,C 3,C 2) 91.44 -0.000068 0.03 91.48 + 87. D(H 16,C 4,C 3,C 8) 152.40 0.000014 -0.02 152.37 + 88. D(H 16,C 4,C 3,C 2) -83.81 -0.000070 0.04 -83.78 + 89. D(H 17,C 5,C 4,H 16) -0.52 -0.000002 -0.03 -0.55 + 90. D(H 17,C 5,C 4,C 3) -175.71 -0.000010 -0.02 -175.74 + 91. D(C 6,C 5,C 4,H 16) 178.95 -0.000029 -0.06 178.89 + 92. D(C 6,C 5,C 4,C 3) 3.76 -0.000037 -0.05 3.71 + 93. D(H 18,C 6,C 5,H 17) 11.24 -0.000012 0.06 11.30 + 94. D(H 18,C 6,C 5,C 4) -168.24 0.000013 0.09 -168.15 + 95. D(C 7,C 6,C 5,H 17) -166.78 -0.000030 0.02 -166.76 + 96. D(C 7,C 6,C 5,C 4) 13.74 -0.000005 0.05 13.78 + 97. D(C 8,C 7,C 6,C 5) 1.19 0.000039 0.05 1.24 + 98. D(H 19,C 7,C 6,H 18) -0.69 -0.000003 0.04 -0.65 + 99. D(H 19,C 7,C 6,C 5) 177.30 0.000016 0.08 177.38 + 100. D(C 8,C 7,C 6,H 18) -176.80 0.000021 0.01 -176.79 + 101. D(H 21,C 8,C 7,C 6) -154.40 0.000091 -0.19 -154.59 + 102. D(H 20,C 8,C 7,H 19) -85.78 0.000050 -0.25 -86.03 + 103. D(C 3,C 8,C 7,H 19) 153.13 0.000030 -0.17 152.96 + 104. D(C 3,C 8,C 7,C 6) -30.71 0.000001 -0.14 -30.85 + 105. D(H 20,C 8,C 3,H 15) 42.93 0.000059 0.12 43.05 + 106. D(H 20,C 8,C 3,C 4) -76.16 0.000037 0.17 -75.99 + 107. D(H 20,C 8,C 3,C 2) 160.48 0.000001 0.15 160.63 + 108. D(H 20,C 8,C 7,C 6) 90.38 0.000021 -0.22 90.16 + 109. D(C 7,C 8,C 3,H 15) 163.11 -0.000007 0.07 163.19 + 110. D(C 7,C 8,C 3,C 4) 44.01 -0.000029 0.13 44.14 + 111. D(C 7,C 8,C 3,C 2) -79.35 -0.000065 0.10 -79.24 + 112. D(H 23,C 9,C 0,H 10) -0.53 0.000003 0.01 -0.52 + 113. D(H 23,C 9,C 0,C 1) -179.21 0.000010 -0.02 -179.23 + 114. D(H 22,C 9,C 0,H 10) 179.68 0.000009 0.00 179.68 + 115. D(H 22,C 9,C 0,C 1) 1.00 0.000015 -0.03 0.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.633 %) +Internal coordinates : 0.000 s ( 0.823 %) +B/P matrices and projection : 0.001 s (26.947 %) +Hessian update/contruction : 0.000 s ( 5.170 %) +Making the step : 0.001 s (15.256 %) +Converting the step to Cartesian: 0.000 s ( 1.435 %) +Storing new data : 0.000 s ( 0.359 %) +Checking convergence : 0.000 s ( 0.443 %) +Final printing : 0.002 s (48.913 %) +Total time : 0.005 s + +Time for energy+gradient : 5.024 s +Time for complete geometry iter : 5.662 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.012886 -0.170448 -0.132720 + C 1.688100 0.229972 -0.717416 + C 0.609400 0.460441 0.353626 + C -0.732534 1.002772 -0.196982 + C -1.323670 0.041012 -1.210369 + C -2.189302 -0.927260 -0.818029 + C -2.635114 -1.016819 0.573941 + C -2.418926 0.014577 1.427495 + C -1.742317 1.270971 0.938475 + C 3.643536 -1.336862 -0.353116 + H 3.479520 0.566067 0.549562 + H 1.815385 1.172336 -1.300672 + H 1.350364 -0.544584 -1.437789 + H 0.421886 -0.489985 0.898065 + H 0.991207 1.183119 1.109786 + H -0.513858 1.969705 -0.701300 + H -0.979883 0.089302 -2.256020 + H -2.562980 -1.668042 -1.543137 + H -3.174864 -1.917611 0.906297 + H -2.789166 -0.027327 2.464639 + H -2.535437 1.968785 0.573787 + H -1.238118 1.802483 1.773103 + H 3.213520 -2.102700 -1.021050 + H 4.610368 -1.569903 0.119826 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.693529 -0.322100 -0.250805 + 1 C 6.0000 0 12.011 3.190046 0.434584 -1.355720 + 2 C 6.0000 0 12.011 1.151600 0.870107 0.668257 + 3 C 6.0000 0 12.011 -1.384289 1.894964 -0.372242 + 4 C 6.0000 0 12.011 -2.501374 0.077502 -2.287267 + 5 C 6.0000 0 12.011 -4.137181 -1.752267 -1.545851 + 6 C 6.0000 0 12.011 -4.979644 -1.921509 1.084592 + 7 C 6.0000 0 12.011 -4.571107 0.027547 2.697575 + 8 C 6.0000 0 12.011 -3.292501 2.401787 1.773461 + 9 C 6.0000 0 12.011 6.885285 -2.526303 -0.667293 + 10 H 1.0000 0 1.008 6.575340 1.069712 1.038522 + 11 H 1.0000 0 1.008 3.430581 2.215395 -2.457913 + 12 H 1.0000 0 1.008 2.551818 -1.029115 -2.717028 + 13 H 1.0000 0 1.008 0.797249 -0.925938 1.697097 + 14 H 1.0000 0 1.008 1.873110 2.235772 2.097191 + 15 H 1.0000 0 1.008 -0.971050 3.722203 -1.325264 + 16 H 1.0000 0 1.008 -1.851711 0.168756 -4.263260 + 17 H 1.0000 0 1.008 -4.843330 -3.152143 -2.916106 + 18 H 1.0000 0 1.008 -5.999624 -3.623760 1.712653 + 19 H 1.0000 0 1.008 -5.270761 -0.051641 4.657493 + 20 H 1.0000 0 1.008 -4.791282 3.720465 1.084300 + 21 H 1.0000 0 1.008 -2.339705 3.406200 3.350678 + 22 H 1.0000 0 1.008 6.072672 -3.973527 -1.929506 + 23 H 1.0000 0 1.008 8.712333 -2.966687 0.226439 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502419237640 0.00000000 0.00000000 + C 2 1 0 1.537478324881 112.79890851 0.00000000 + C 3 2 1 1.548573874350 114.38017698 174.54533419 + C 4 3 2 1.517029197100 110.68067146 59.47812266 + C 5 4 3 1.356760812200 120.52324831 91.47604443 + C 6 5 4 1.464360197160 120.84812718 3.70951961 + C 7 6 5 1.356123369638 120.21495814 13.78502507 + C 8 7 6 1.508464755826 120.06074106 1.23914879 + C 1 2 3 1.344178381105 125.53228547 117.66055005 + H 1 2 3 1.107118687042 115.73340649 298.91737653 + H 2 1 3 1.115544473458 109.14775679 120.71032202 + H 2 1 3 1.110378475157 109.55848228 237.02259281 + H 3 2 1 1.111253756480 109.35869841 297.25244926 + H 3 2 1 1.113471001314 109.25601901 53.18938148 + H 4 3 2 1.112257061498 107.17557505 300.78460347 + H 5 4 3 1.101774432131 118.98663841 276.22517364 + H 6 5 4 1.101896198975 120.38809586 184.26490107 + H 7 6 5 1.101461704888 119.07977758 191.84470806 + H 8 7 6 1.102044395625 120.65479218 177.37593691 + H 9 8 7 1.117578893719 107.91022217 90.16113810 + H 9 8 7 1.110551330147 111.01597307 205.41075806 + H 10 1 2 1.103430246752 121.24351928 0.96946872 + H 10 1 2 1.101248104419 121.67629441 180.76847475 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839160897474 0.00000000 0.00000000 + C 2 1 0 2.905412970866 112.79890851 0.00000000 + C 3 2 1 2.926380520666 114.38017698 174.54533419 + C 4 3 2 2.866769719682 110.68067146 59.47812266 + C 5 4 3 2.563906364295 120.52324831 91.47604443 + C 6 5 4 2.767239734048 120.84812718 3.70951961 + C 7 6 5 2.562701772427 120.21495814 13.78502507 + C 8 7 6 2.850585271184 120.06074106 1.23914879 + C 1 2 3 2.540129015425 125.53228547 117.66055005 + H 1 2 3 2.092151116256 115.73340649 298.91737653 + H 2 1 3 2.108073545045 109.14775679 120.71032202 + H 2 1 3 2.098311223049 109.55848228 237.02259281 + H 3 2 1 2.099965265039 109.35869841 297.25244926 + H 3 2 1 2.104155250546 109.25601901 53.18938148 + H 4 3 2 2.101861236751 107.17557505 300.78460347 + H 5 4 3 2.082051938084 118.98663841 276.22517364 + H 6 5 4 2.082282044072 120.38809586 184.26490107 + H 7 6 5 2.081460969241 119.07977758 191.84470806 + H 8 7 6 2.082562095154 120.65479218 177.37593691 + H 9 8 7 2.111918042180 107.91022217 90.16113810 + H 9 8 7 2.098637871641 111.01597307 205.41075806 + H 10 1 2 2.085180974246 121.24351928 0.96946872 + H 10 1 2 2.081057322852 121.67629441 180.76847475 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4701 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11815 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1774 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.986346762897 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.570e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104716 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4363 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6232524544969920 0.00e+00 1.74e-04 1.51e-03 1.87e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6232789900338958 -2.65e-05 8.80e-05 6.64e-04 1.85e-04 0.1 + 3 -388.6232815305551185 -2.54e-06 2.34e-05 2.31e-04 5.00e-05 0.1 + 4 -388.6232813405432580 1.90e-07 1.65e-05 1.68e-04 1.33e-04 0.1 + 5 -388.6232815716863342 -2.31e-07 5.08e-06 4.67e-05 5.15e-06 0.1 + 6 -388.6232815758894503 -4.20e-09 2.60e-06 2.22e-05 8.43e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62328157194247 Eh -10574.97711 eV + +Components: +Nuclear Repulsion : 492.98634676289657 Eh 13414.84049 eV +Electronic Energy : -881.60962833483904 Eh -23989.81761 eV +One Electron Energy: -1500.22998550749503 Eh -40823.33332 eV +Two Electron Energy: 618.62035717265599 Eh 16833.51572 eV + +Virial components: +Potential Energy : -772.50143918333333 Eh -21020.83284 eV +Kinetic Energy : 383.87815761139086 Eh 10445.85573 eV +Virial Ratio : 2.01236101577146 + +DFT components: +N(Alpha) : 37.000050600624 electrons +N(Beta) : 37.000050600624 electrons +N(Total) : 74.000101201249 electrons +E(X) : -56.316956500049 Eh +E(C) : -2.426948467539 Eh +E(XC) : -58.743904967588 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.2031e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2212e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6011e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2800e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.4291e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6883e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023678058 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646959630386 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000357964 -0.000025751 0.000013064 + 2 C : 0.000339711 0.000074710 -0.000153726 + 3 C : 0.000275120 0.000177693 0.000142903 + 4 C : -0.000053631 0.000271694 -0.000054447 + 5 C : -0.000211916 -0.000030655 -0.000393872 + 6 C : -0.000350981 -0.000317384 -0.000262234 + 7 C : -0.000376568 -0.000314834 0.000108449 + 8 C : -0.000339918 -0.000032212 0.000342263 + 9 C : -0.000189010 0.000325751 0.000229503 + 10 C : 0.000331938 -0.000232410 -0.000027517 + 11 H : 0.000090007 -0.000002859 0.000012513 + 12 H : 0.000098713 0.000052881 -0.000046654 + 13 H : 0.000117878 -0.000015944 -0.000045909 + 14 H : 0.000081762 -0.000011802 0.000058810 + 15 H : 0.000083952 0.000066794 0.000065241 + 16 H : -0.000006602 0.000121345 -0.000041846 + 17 H : -0.000054510 -0.000011868 -0.000171888 + 18 H : -0.000062192 -0.000092929 -0.000084503 + 19 H : -0.000074051 -0.000097345 0.000038880 + 20 H : -0.000074814 -0.000015282 0.000120909 + 21 H : -0.000071419 0.000111757 0.000047961 + 22 H : -0.000037112 0.000103607 0.000103422 + 23 H : 0.000074627 -0.000065898 -0.000009148 + 24 H : 0.000051053 -0.000039058 0.000007827 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0014312227 +RMS gradient ... 0.0001686712 +MAX gradient ... 0.0003938724 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000034769 -0.000062682 -0.000057570 + 2 C : -0.000082084 0.000119453 0.000084624 + 3 C : 0.000134897 -0.000151974 0.000068595 + 4 C : -0.000122362 -0.000121188 -0.000004380 + 5 C : 0.000060045 0.000066809 0.000010061 + 6 C : 0.000041439 0.000095194 0.000088633 + 7 C : 0.000049856 0.000050338 -0.000045614 + 8 C : -0.000008896 -0.000047721 -0.000043284 + 9 C : 0.000120653 0.000197423 -0.000071487 + 10 C : 0.000117778 -0.000151208 0.000037366 + 11 H : -0.000024088 0.000035458 -0.000026719 + 12 H : -0.000005624 -0.000032157 -0.000031948 + 13 H : -0.000013624 -0.000003210 -0.000022312 + 14 H : -0.000023251 0.000006890 -0.000021224 + 15 H : -0.000052512 0.000045835 -0.000027764 + 16 H : -0.000012064 0.000025863 0.000027759 + 17 H : -0.000034639 -0.000055032 -0.000012554 + 18 H : -0.000015746 -0.000024371 0.000031503 + 19 H : -0.000009880 0.000014241 0.000025522 + 20 H : -0.000023535 -0.000037723 -0.000006322 + 21 H : -0.000068939 -0.000075338 -0.000008444 + 22 H : 0.000050275 -0.000056745 -0.000004476 + 23 H : -0.000094980 0.000084653 -0.000027657 + 24 H : -0.000017489 0.000077191 0.000037693 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002941997 0.0003574661 0.0000001044 + +Norm of the Cartesian gradient ... 0.0005575708 +RMS gradient ... 0.0000657103 +MAX gradient ... 0.0001974229 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.683 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.7%) +RI-J Coulomb gradient .... 0.141 sec ( 20.6%) +XC gradient .... 0.482 sec ( 70.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.646959630 Eh +Current gradient norm .... 0.000557571 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999951164 +Lowest eigenvalues of augmented Hessian: + -0.000001470 0.004242069 0.005860180 0.010500312 0.012517503 +Length of the computed step .... 0.009883261 +The final length of the internal step .... 0.009883261 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0009216189 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026303491 RMS(Int)= 0.0009215287 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000735 +Previously predicted energy change .... -0.000001706 +Actually observed energy change .... -0.000002292 +Ratio of predicted to observed change .... 1.343319329 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000022918 0.0000050000 YES + RMS gradient 0.0000398697 0.0001000000 YES + MAX gradient 0.0001498482 0.0003000000 YES + RMS step 0.0009216189 0.0020000000 YES + MAX step 0.0037935733 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.06 + Max(Dihed) 0.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5024 0.000009 -0.0001 1.5024 + 2. B(C 2,C 1) 1.5375 -0.000077 0.0002 1.5377 + 3. B(C 3,C 2) 1.5486 0.000005 -0.0001 1.5484 + 4. B(C 4,C 3) 1.5170 -0.000067 0.0002 1.5172 + 5. B(C 5,C 4) 1.3568 -0.000065 0.0001 1.3568 + 6. B(C 6,C 5) 1.4644 -0.000110 0.0002 1.4646 + 7. B(C 7,C 6) 1.3561 -0.000119 0.0001 1.3562 + 8. B(C 8,C 7) 1.5085 0.000019 -0.0001 1.5084 + 9. B(C 8,C 3) 1.5430 -0.000092 0.0001 1.5431 + 10. B(C 9,C 0) 1.3442 -0.000015 0.0000 1.3442 + 11. B(H 10,C 0) 1.1071 -0.000001 -0.0000 1.1071 + 12. B(H 11,C 1) 1.1155 -0.000011 0.0000 1.1156 + 13. B(H 12,C 1) 1.1104 0.000018 -0.0001 1.1103 + 14. B(H 13,C 2) 1.1113 -0.000010 0.0000 1.1113 + 15. B(H 14,C 2) 1.1135 -0.000007 0.0000 1.1135 + 16. B(H 15,C 3) 1.1123 0.000008 -0.0000 1.1123 + 17. B(H 16,C 4) 1.1018 0.000001 0.0000 1.1018 + 18. B(H 17,C 5) 1.1019 0.000002 -0.0000 1.1019 + 19. B(H 18,C 6) 1.1015 0.000000 0.0000 1.1015 + 20. B(H 19,C 7) 1.1020 0.000001 -0.0000 1.1020 + 21. B(H 20,C 8) 1.1176 0.000004 -0.0000 1.1176 + 22. B(H 21,C 8) 1.1106 -0.000008 0.0000 1.1106 + 23. B(H 22,C 9) 1.1034 -0.000006 0.0000 1.1034 + 24. B(H 23,C 9) 1.1012 -0.000015 0.0000 1.1013 + 25. A(C 9,C 0,H 10) 118.72 0.000030 -0.01 118.71 + 26. A(C 1,C 0,C 9) 125.53 0.000029 -0.00 125.53 + 27. A(C 1,C 0,H 10) 115.73 -0.000059 0.02 115.75 + 28. A(C 2,C 1,H 12) 110.07 -0.000016 0.01 110.08 + 29. A(C 2,C 1,H 11) 108.52 0.000035 -0.03 108.49 + 30. A(C 0,C 1,H 11) 109.15 -0.000003 -0.00 109.15 + 31. A(H 11,C 1,H 12) 106.55 -0.000022 0.02 106.56 + 32. A(C 0,C 1,H 12) 109.56 0.000015 0.01 109.57 + 33. A(C 0,C 1,C 2) 112.80 -0.000010 -0.01 112.79 + 34. A(H 13,C 2,H 14) 106.27 0.000048 -0.03 106.24 + 35. A(C 3,C 2,H 14) 108.14 -0.000086 0.04 108.18 + 36. A(C 1,C 2,C 3) 114.38 -0.000091 0.02 114.40 + 37. A(C 1,C 2,H 14) 109.26 0.000072 -0.02 109.24 + 38. A(C 3,C 2,H 13) 109.12 0.000018 -0.00 109.12 + 39. A(C 1,C 2,H 13) 109.36 0.000048 -0.02 109.34 + 40. A(C 2,C 3,C 4) 110.68 0.000021 -0.00 110.68 + 41. A(C 2,C 3,H 15) 107.18 0.000019 0.01 107.18 + 42. A(C 8,C 3,H 15) 108.13 -0.000044 -0.00 108.13 + 43. A(C 4,C 3,C 8) 110.29 0.000038 -0.02 110.27 + 44. A(C 2,C 3,C 8) 111.49 -0.000045 0.04 111.52 + 45. A(C 4,C 3,H 15) 108.96 0.000009 -0.01 108.94 + 46. A(C 5,C 4,H 16) 120.32 -0.000039 0.01 120.33 + 47. A(C 3,C 4,H 16) 118.99 0.000086 -0.02 118.96 + 48. A(C 3,C 4,C 5) 120.52 -0.000048 0.01 120.54 + 49. A(C 6,C 5,H 17) 118.76 -0.000054 0.02 118.78 + 50. A(C 4,C 5,H 17) 120.39 0.000015 -0.02 120.37 + 51. A(C 4,C 5,C 6) 120.85 0.000039 -0.01 120.84 + 52. A(C 5,C 6,H 18) 119.08 0.000016 -0.00 119.08 + 53. A(C 5,C 6,C 7) 120.21 0.000012 -0.00 120.21 + 54. A(C 7,C 6,H 18) 120.68 -0.000028 0.01 120.68 + 55. A(C 6,C 7,C 8) 120.06 -0.000006 -0.01 120.05 + 56. A(C 8,C 7,H 19) 119.17 0.000055 -0.02 119.16 + 57. A(C 6,C 7,H 19) 120.65 -0.000049 0.02 120.68 + 58. A(C 3,C 8,C 7) 112.79 -0.000033 0.02 112.80 + 59. A(H 20,C 8,H 21) 105.58 0.000081 -0.04 105.54 + 60. A(C 7,C 8,H 21) 111.02 -0.000030 0.01 111.03 + 61. A(C 3,C 8,H 21) 109.82 -0.000014 0.01 109.83 + 62. A(C 7,C 8,H 20) 107.91 -0.000043 0.03 107.94 + 63. A(C 3,C 8,H 20) 109.44 0.000048 -0.03 109.41 + 64. A(H 22,C 9,H 23) 117.08 0.000150 -0.06 117.02 + 65. A(C 0,C 9,H 23) 121.68 -0.000028 0.02 121.69 + 66. A(C 0,C 9,H 22) 121.24 -0.000122 0.04 121.28 + 67. D(C 2,C 1,C 0,C 9) 117.66 -0.000035 0.22 117.88 + 68. D(H 11,C 1,C 0,H 10) 59.63 0.000007 0.14 59.77 + 69. D(C 2,C 1,C 0,H 10) -61.08 -0.000029 0.19 -60.90 + 70. D(H 11,C 1,C 0,C 9) -121.63 0.000001 0.17 -121.45 + 71. D(H 12,C 1,C 0,C 9) -5.32 -0.000019 0.20 -5.11 + 72. D(C 3,C 2,C 1,H 11) 53.48 -0.000016 0.14 53.62 + 73. D(H 13,C 2,C 1,H 12) 59.95 -0.000006 0.13 60.08 + 74. D(C 3,C 2,C 1,C 0) 174.55 -0.000002 0.11 174.66 + 75. D(H 13,C 2,C 1,C 0) -62.75 -0.000007 0.11 -62.63 + 76. D(H 13,C 2,C 1,H 11) 176.18 -0.000021 0.14 176.32 + 77. D(C 3,C 2,C 1,H 12) -62.76 -0.000001 0.13 -62.63 + 78. D(C 4,C 3,C 2,H 14) -178.55 -0.000035 0.02 -178.53 + 79. D(C 8,C 3,C 2,C 1) -177.36 0.000029 -0.01 -177.37 + 80. D(C 4,C 3,C 2,C 1) 59.48 -0.000003 0.00 59.48 + 81. D(C 4,C 3,C 2,H 13) -63.36 -0.000015 0.01 -63.35 + 82. D(C 8,C 3,C 2,H 14) -55.39 -0.000002 0.02 -55.38 + 83. D(C 8,C 3,C 2,H 13) 59.80 0.000017 0.00 59.80 + 84. D(C 5,C 4,C 3,H 15) -150.92 0.000028 0.04 -150.88 + 85. D(C 5,C 4,C 3,C 8) -32.37 0.000003 0.01 -32.36 + 86. D(C 5,C 4,C 3,C 2) 91.48 -0.000013 0.04 91.51 + 87. D(H 16,C 4,C 3,C 8) 152.38 0.000006 0.00 152.38 + 88. D(H 16,C 4,C 3,C 2) -83.77 -0.000010 0.03 -83.75 + 89. D(H 17,C 5,C 4,H 16) -0.55 -0.000003 -0.01 -0.56 + 90. D(H 17,C 5,C 4,C 3) -175.74 -0.000007 -0.02 -175.75 + 91. D(C 6,C 5,C 4,H 16) 178.90 -0.000010 -0.01 178.89 + 92. D(C 6,C 5,C 4,C 3) 3.71 -0.000013 -0.02 3.69 + 93. D(H 18,C 6,C 5,H 17) 11.30 -0.000006 0.03 11.33 + 94. D(H 18,C 6,C 5,C 4) -168.16 -0.000000 0.04 -168.12 + 95. D(C 7,C 6,C 5,H 17) -166.76 -0.000014 0.01 -166.75 + 96. D(C 7,C 6,C 5,C 4) 13.79 -0.000008 0.01 13.80 + 97. D(C 8,C 7,C 6,C 5) 1.24 0.000021 0.01 1.25 + 98. D(H 19,C 7,C 6,H 18) -0.65 0.000002 0.01 -0.64 + 99. D(H 19,C 7,C 6,C 5) 177.38 0.000011 0.03 177.41 + 100. D(C 8,C 7,C 6,H 18) -176.79 0.000012 -0.02 -176.81 + 101. D(H 21,C 8,C 7,C 6) -154.59 0.000064 -0.05 -154.64 + 102. D(H 20,C 8,C 7,H 19) -86.03 0.000021 -0.06 -86.09 + 103. D(C 3,C 8,C 7,H 19) 152.96 0.000010 -0.05 152.91 + 104. D(C 3,C 8,C 7,C 6) -30.85 -0.000003 -0.02 -30.87 + 105. D(H 20,C 8,C 3,H 15) 43.05 0.000049 -0.04 43.01 + 106. D(H 20,C 8,C 3,C 4) -75.99 0.000043 -0.01 -76.01 + 107. D(H 20,C 8,C 3,C 2) 160.63 0.000019 -0.02 160.61 + 108. D(H 20,C 8,C 7,C 6) 90.16 0.000007 -0.03 90.13 + 109. D(C 7,C 8,C 3,H 15) 163.19 0.000007 -0.02 163.17 + 110. D(C 7,C 8,C 3,C 4) 44.14 0.000000 0.01 44.15 + 111. D(C 7,C 8,C 3,C 2) -79.24 -0.000023 0.01 -79.23 + 112. D(H 23,C 9,C 0,H 10) -0.52 0.000004 0.00 -0.52 + 113. D(H 23,C 9,C 0,C 1) -179.23 0.000011 -0.03 -179.26 + 114. D(H 22,C 9,C 0,H 10) 179.68 0.000007 -0.01 179.67 + 115. D(H 22,C 9,C 0,C 1) 0.97 0.000015 -0.04 0.93 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.398 %) +Internal coordinates : 0.000 s ( 0.398 %) +B/P matrices and projection : 0.001 s (17.358 %) +Hessian update/contruction : 0.000 s ( 5.283 %) +Making the step : 0.001 s (14.214 %) +Converting the step to Cartesian: 0.000 s ( 1.426 %) +Storing new data : 0.000 s ( 0.356 %) +Checking convergence : 0.000 s ( 0.482 %) +Final printing : 0.003 s (60.084 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 16 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.012511 -0.171672 -0.131449 + C 1.688621 0.230479 -0.716833 + C 0.609380 0.461319 0.353885 + C -0.732664 1.002733 -0.196980 + C -1.323358 0.039937 -1.209867 + C -2.189188 -0.928185 -0.817322 + C -2.635488 -1.016902 0.574773 + C -2.419721 0.015224 1.427702 + C -1.743316 1.271311 0.937787 + C 3.644030 -1.336950 -0.355465 + H 3.478119 0.562333 0.554228 + H 1.817160 1.173546 -1.298741 + H 1.350570 -0.542959 -1.438178 + H 0.422270 -0.488996 0.898744 + H 0.991361 1.183906 1.110072 + H -0.514485 1.969341 -0.702134 + H -0.978914 0.087761 -2.255323 + H -2.562407 -1.669221 -1.542392 + H -3.174846 -1.917751 0.907611 + H -2.789605 -0.025812 2.464995 + H -2.536069 1.968799 0.571716 + H -1.240124 1.804346 1.772084 + H 3.215760 -2.100987 -1.026606 + H 4.610405 -1.571597 0.117696 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 + 1 C 6.0000 0 12.011 3.191030 0.435542 -1.354619 + 2 C 6.0000 0 12.011 1.151562 0.871767 0.668745 + 3 C 6.0000 0 12.011 -1.384535 1.894890 -0.372238 + 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 + 5 C 6.0000 0 12.011 -4.136965 -1.754015 -1.544516 + 6 C 6.0000 0 12.011 -4.980350 -1.921666 1.086163 + 7 C 6.0000 0 12.011 -4.572611 0.028769 2.697966 + 8 C 6.0000 0 12.011 -3.294390 2.402429 1.772161 + 9 C 6.0000 0 12.011 6.886218 -2.526470 -0.671732 + 10 H 1.0000 0 1.008 6.572692 1.062655 1.047340 + 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454264 + 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 + 13 H 1.0000 0 1.008 0.797974 -0.924068 1.698380 + 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 + 15 H 1.0000 0 1.008 -0.972236 3.721516 -1.326840 + 16 H 1.0000 0 1.008 -1.849880 0.165845 -4.261943 + 17 H 1.0000 0 1.008 -4.842248 -3.154370 -2.914699 + 18 H 1.0000 0 1.008 -5.999589 -3.624025 1.715135 + 19 H 1.0000 0 1.008 -5.271590 -0.048778 4.658166 + 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080386 + 21 H 1.0000 0 1.008 -2.343495 3.409719 3.348754 + 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940005 + 23 H 1.0000 0 1.008 8.712403 -2.969889 0.222414 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502360033748 0.00000000 0.00000000 + C 2 1 0 1.537687853007 112.78987142 0.00000000 + C 3 2 1 1.548439423991 114.39838850 174.65920876 + C 4 3 2 1.517179872493 110.67458831 59.47881019 + C 5 4 3 1.356838783587 120.53677235 91.51292897 + C 6 5 4 1.464576117499 120.84161435 3.69165434 + C 7 6 5 1.356218061618 120.21183506 13.79840784 + C 8 7 6 1.508407928872 120.05360542 1.24450805 + C 1 2 3 1.344199304738 125.52896056 117.87801583 + H 1 2 3 1.107116903201 115.75040410 299.10419922 + H 2 1 3 1.115578437524 109.14721149 120.66775388 + H 2 1 3 1.110325208573 109.57075298 237.00785220 + H 3 2 1 1.111296735587 109.34139573 297.36544258 + H 3 2 1 1.113490177431 109.24009526 53.24670536 + H 4 3 2 1.112256379066 107.18305765 300.79934684 + H 5 4 3 1.101774720064 118.96159221 276.25351072 + H 6 5 4 1.101886412883 120.37215700 184.24889782 + H 7 6 5 1.101461890988 119.07700631 191.87984409 + H 8 7 6 1.102032449360 120.67857413 177.40928257 + H 9 8 7 1.117566673965 107.93936030 90.12921017 + H 9 8 7 1.110576327982 111.03029040 205.35498046 + H 10 1 2 1.103447912772 121.28292574 0.93023687 + H 10 1 2 1.101282019754 121.69270798 180.73875398 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839049018332 0.00000000 0.00000000 + C 2 1 0 2.905808921641 112.78987142 0.00000000 + C 3 2 1 2.926126446310 114.39838850 174.65920876 + C 4 3 2 2.867054454909 110.67458831 59.47881019 + C 5 4 3 2.564053708862 120.53677235 91.51292897 + C 6 5 4 2.767647764354 120.84161435 3.69165434 + C 7 6 5 2.562880714335 120.21183506 13.79840784 + C 8 7 6 2.850477883804 120.05360542 1.24450805 + C 1 2 3 2.540168555362 125.52896056 117.87801583 + H 1 2 3 2.092147745285 115.75040410 299.10419922 + H 2 1 3 2.108137727827 109.14721149 120.66775388 + H 2 1 3 2.098210563793 109.57075298 237.00785220 + H 3 2 1 2.100046483780 109.34139573 297.36544258 + H 3 2 1 2.104191488155 109.24009526 53.24670536 + H 4 3 2 2.101859947142 107.18305765 300.79934684 + H 5 4 3 2.082052482199 118.96159221 276.25351072 + H 6 5 4 2.082263551038 120.37215700 184.24889782 + H 7 6 5 2.081461320918 119.07700631 191.87984409 + H 8 7 6 2.082539519986 120.67857413 177.40928257 + H 9 8 7 2.111894950190 107.93936030 90.12921017 + H 9 8 7 2.098685110702 111.03029040 205.35498046 + H 10 1 2 2.085214358187 121.28292574 0.93023687 + H 10 1 2 2.081121413546 121.69270798 180.73875398 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4701 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11814 + la=0 lb=0: 1562 shell pairs + la=1 lb=0: 1774 shell pairs + la=1 lb=1: 524 shell pairs + la=2 lb=0: 508 shell pairs + la=2 lb=1: 288 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951892264281 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.576e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104715 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4363 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 492.9518922643 Eh + +Convergence Acceleration: + AO-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 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +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 .... 0 + 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 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6232762586892022 0.00e+00 9.78e-05 9.28e-04 1.31e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6232844509346478 -8.19e-06 5.19e-05 4.04e-04 1.29e-04 0.2 + 3 -388.6232853164692642 -8.66e-07 1.63e-05 1.79e-04 3.11e-05 0.1 + 4 -388.6232852234896882 9.30e-08 1.18e-05 1.41e-04 7.94e-05 0.1 + 5 -388.6232853315549391 -1.08e-07 4.10e-06 3.43e-05 5.37e-06 0.1 + 6 -388.6232853317800391 -2.25e-10 2.30e-06 1.55e-05 1.02e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62328533206778 Eh -10574.97722 eV + +Components: +Nuclear Repulsion : 492.95189226428147 Eh 13413.90294 eV +Electronic Energy : -881.57517759634925 Eh -23988.88015 eV +One Electron Energy: -1500.16147155205431 Eh -40821.46896 eV +Two Electron Energy: 618.58629395570506 Eh 16832.58881 eV + +Virial components: +Potential Energy : -772.49997831662995 Eh -21020.79309 eV +Kinetic Energy : 383.87669298456223 Eh 10445.81587 eV +Virial Ratio : 2.01236488808581 + +DFT components: +N(Alpha) : 37.000050821779 electrons +N(Beta) : 37.000050821779 electrons +N(Total) : 74.000101643558 electrons +E(X) : -56.316620352277 Eh +E(C) : -2.426916179021 Eh +E(XC) : -58.743536531298 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.2510e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5547e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3043e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3913e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0186e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6784e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.907239 -269.5897 + 1 2.0000 -9.901972 -269.4464 + 2 2.0000 -9.898577 -269.3540 + 3 2.0000 -9.898417 -269.3496 + 4 2.0000 -9.897885 -269.3352 + 5 2.0000 -9.897292 -269.3190 + 6 2.0000 -9.896214 -269.2897 + 7 2.0000 -9.896138 -269.2876 + 8 2.0000 -9.894654 -269.2472 + 9 2.0000 -9.889100 -269.0961 + 10 2.0000 -0.761878 -20.7318 + 11 2.0000 -0.716462 -19.4959 + 12 2.0000 -0.677108 -18.4251 + 13 2.0000 -0.661083 -17.9890 + 14 2.0000 -0.628747 -17.1091 + 15 2.0000 -0.563738 -15.3401 + 16 2.0000 -0.531894 -14.4736 + 17 2.0000 -0.512920 -13.9573 + 18 2.0000 -0.485353 -13.2071 + 19 2.0000 -0.454543 -12.3688 + 20 2.0000 -0.420391 -11.4394 + 21 2.0000 -0.414993 -11.2925 + 22 2.0000 -0.398228 -10.8363 + 23 2.0000 -0.387476 -10.5438 + 24 2.0000 -0.371083 -10.0977 + 25 2.0000 -0.364742 -9.9251 + 26 2.0000 -0.358940 -9.7672 + 27 2.0000 -0.339416 -9.2360 + 28 2.0000 -0.326587 -8.8869 + 29 2.0000 -0.317066 -8.6278 + 30 2.0000 -0.296402 -8.0655 + 31 2.0000 -0.289351 -7.8736 + 32 2.0000 -0.279375 -7.6022 + 33 2.0000 -0.271802 -7.3961 + 34 2.0000 -0.270225 -7.3532 + 35 2.0000 -0.223586 -6.0841 + 36 2.0000 -0.186619 -5.0782 + 37 0.0000 -0.062179 -1.6920 + 38 0.0000 -0.019329 -0.5260 + 39 0.0000 0.031074 0.8456 + 40 0.0000 0.037872 1.0305 + 41 0.0000 0.054530 1.4838 + 42 0.0000 0.059583 1.6213 + 43 0.0000 0.069872 1.9013 + 44 0.0000 0.076235 2.0745 + 45 0.0000 0.090548 2.4639 + 46 0.0000 0.094488 2.5712 + 47 0.0000 0.102772 2.7966 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.081253 + 1 C : 0.050833 + 2 C : -0.000601 + 3 C : -0.080004 + 4 C : -0.034107 + 5 C : -0.007742 + 6 C : 0.008130 + 7 C : -0.092562 + 8 C : 0.105005 + 9 C : -0.054721 + 10 H : 0.010119 + 11 H : 0.016530 + 12 H : 0.014053 + 13 H : 0.028533 + 14 H : 0.007579 + 15 H : 0.004605 + 16 H : 0.007437 + 17 H : -0.003123 + 18 H : -0.003503 + 19 H : 0.005711 + 20 H : 0.034279 + 21 H : 0.010823 + 22 H : 0.024338 + 23 H : 0.029641 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.165748 s : 3.165748 + pz : 0.957591 p : 2.882946 + px : 0.957548 + py : 0.967807 + dz2 : 0.002745 d : 0.032559 + dxz : 0.005262 + dyz : 0.007116 + dx2y2 : 0.008662 + dxy : 0.008775 + + 1 C s : 2.981793 s : 2.981793 + pz : 1.004215 p : 2.934625 + px : 0.940202 + py : 0.990208 + dz2 : 0.003663 d : 0.032748 + dxz : 0.007885 + dyz : 0.008837 + dx2y2 : 0.007398 + dxy : 0.004965 + + 2 C s : 3.045000 s : 3.045000 + pz : 0.997367 p : 2.923361 + px : 0.919581 + py : 1.006413 + dz2 : 0.003478 d : 0.032240 + dxz : 0.007853 + dyz : 0.008878 + dx2y2 : 0.006650 + dxy : 0.005381 + + 3 C s : 3.075331 s : 3.075331 + pz : 0.985500 p : 2.964355 + px : 0.979314 + py : 0.999541 + dz2 : 0.006142 d : 0.040318 + dxz : 0.009562 + dyz : 0.009118 + dx2y2 : 0.008613 + dxy : 0.006883 + + 4 C s : 3.178455 s : 3.178455 + pz : 0.867023 p : 2.825009 + px : 0.978765 + py : 0.979222 + dz2 : 0.007361 d : 0.030643 + dxz : 0.005527 + dyz : 0.006139 + dx2y2 : 0.006582 + dxy : 0.005033 + + 5 C s : 3.149931 s : 3.149931 + pz : 0.917779 p : 2.826135 + px : 0.986563 + py : 0.921793 + dz2 : 0.007157 d : 0.031676 + dxz : 0.006947 + dyz : 0.008658 + dx2y2 : 0.004975 + dxy : 0.003940 + + 6 C s : 3.143110 s : 3.143110 + pz : 0.954850 p : 2.817299 + px : 0.958841 + py : 0.903609 + dz2 : 0.009231 d : 0.031460 + dxz : 0.005985 + dyz : 0.008491 + dx2y2 : 0.003245 + dxy : 0.004507 + + 7 C s : 3.201541 s : 3.201541 + pz : 0.903546 p : 2.859783 + px : 0.975884 + py : 0.980352 + dz2 : 0.007708 d : 0.031238 + dxz : 0.004269 + dyz : 0.007516 + dx2y2 : 0.005519 + dxy : 0.006226 + + 8 C s : 2.945923 s : 2.945923 + pz : 0.962888 p : 2.916939 + px : 0.960219 + py : 0.993832 + dz2 : 0.004965 d : 0.032133 + dxz : 0.007104 + dyz : 0.006884 + dx2y2 : 0.004375 + dxy : 0.008805 + + 9 C s : 3.128420 s : 3.128420 + pz : 0.980355 p : 2.903518 + px : 0.944196 + py : 0.978968 + dz2 : 0.001568 d : 0.022783 + dxz : 0.002805 + dyz : 0.005667 + dx2y2 : 0.006850 + dxy : 0.005892 + + 10 H s : 0.967803 s : 0.967803 + pz : 0.008104 p : 0.022078 + px : 0.005747 + py : 0.008227 + + 11 H s : 0.961316 s : 0.961316 + pz : 0.006988 p : 0.022155 + px : 0.004510 + py : 0.010656 + + 12 H s : 0.963976 s : 0.963976 + pz : 0.007867 p : 0.021971 + px : 0.005038 + py : 0.009065 + + 13 H s : 0.949594 s : 0.949594 + pz : 0.006359 p : 0.021873 + px : 0.004246 + py : 0.011269 + + 14 H s : 0.970770 s : 0.970770 + pz : 0.008295 p : 0.021650 + px : 0.005011 + py : 0.008344 + + 15 H s : 0.974692 s : 0.974692 + pz : 0.005747 p : 0.020702 + px : 0.004174 + py : 0.010782 + + 16 H s : 0.970125 s : 0.970125 + pz : 0.012634 p : 0.022438 + px : 0.005549 + py : 0.004256 + + 17 H s : 0.980796 s : 0.980796 + pz : 0.008021 p : 0.022327 + px : 0.005654 + py : 0.008652 + + 18 H s : 0.981091 s : 0.981091 + pz : 0.004512 p : 0.022411 + px : 0.007117 + py : 0.010782 + + 19 H s : 0.971937 s : 0.971937 + pz : 0.012795 p : 0.022353 + px : 0.005820 + py : 0.003738 + + 20 H s : 0.943568 s : 0.943568 + pz : 0.005592 p : 0.022153 + px : 0.008714 + py : 0.007846 + + 21 H s : 0.967136 s : 0.967136 + pz : 0.009168 p : 0.022041 + px : 0.006415 + py : 0.006458 + + 22 H s : 0.952668 s : 0.952668 + pz : 0.008237 p : 0.022994 + px : 0.005897 + py : 0.008860 + + 23 H s : 0.947340 s : 0.947340 + pz : 0.006531 p : 0.023019 + px : 0.011709 + py : 0.004779 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.030970 + 1 C : -0.047239 + 2 C : -0.030700 + 3 C : -0.041745 + 4 C : -0.024292 + 5 C : -0.047391 + 6 C : -0.053628 + 7 C : -0.027999 + 8 C : -0.037175 + 9 C : -0.074997 + 10 H : 0.026651 + 11 H : 0.033370 + 12 H : 0.030090 + 13 H : 0.031595 + 14 H : 0.023084 + 15 H : 0.030870 + 16 H : 0.026265 + 17 H : 0.030092 + 18 H : 0.029865 + 19 H : 0.027476 + 20 H : 0.042167 + 21 H : 0.032812 + 22 H : 0.024604 + 23 H : 0.027195 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.888287 s : 2.888287 + pz : 0.982686 p : 3.057342 + px : 1.012501 + py : 1.062156 + dz2 : 0.007445 d : 0.085340 + dxz : 0.012567 + dyz : 0.017630 + dx2y2 : 0.023271 + dxy : 0.024428 + + 1 C s : 2.845095 s : 2.845095 + pz : 1.042095 p : 3.116340 + px : 1.019126 + py : 1.055120 + dz2 : 0.007727 d : 0.085804 + dxz : 0.022963 + dyz : 0.023440 + dx2y2 : 0.020437 + dxy : 0.011237 + + 2 C s : 2.856945 s : 2.856945 + pz : 1.032413 p : 3.090545 + px : 0.992832 + py : 1.065300 + dz2 : 0.008020 d : 0.083210 + dxz : 0.022073 + dyz : 0.022249 + dx2y2 : 0.017995 + dxy : 0.012873 + + 3 C s : 2.847405 s : 2.847405 + pz : 1.033273 p : 3.093489 + px : 1.018803 + py : 1.041413 + dz2 : 0.012932 d : 0.100852 + dxz : 0.025941 + dyz : 0.024202 + dx2y2 : 0.021805 + dxy : 0.015971 + + 4 C s : 2.886833 s : 2.886833 + pz : 1.026686 p : 3.055619 + px : 1.008180 + py : 1.020754 + dz2 : 0.020268 d : 0.081840 + dxz : 0.015515 + dyz : 0.017802 + dx2y2 : 0.013938 + dxy : 0.014318 + + 5 C s : 2.874160 s : 2.874160 + pz : 1.031949 p : 3.086772 + px : 1.022933 + py : 1.031890 + dz2 : 0.021289 d : 0.086460 + dxz : 0.018577 + dyz : 0.023325 + dx2y2 : 0.011048 + dxy : 0.012221 + + 6 C s : 2.874034 s : 2.874034 + pz : 1.045959 p : 3.093462 + px : 0.998202 + py : 1.049301 + dz2 : 0.026885 d : 0.086132 + dxz : 0.014365 + dyz : 0.025107 + dx2y2 : 0.008544 + dxy : 0.011231 + + 7 C s : 2.886013 s : 2.886013 + pz : 1.041898 p : 3.059566 + px : 0.972165 + py : 1.045502 + dz2 : 0.021603 d : 0.082421 + dxz : 0.010042 + dyz : 0.022631 + dx2y2 : 0.013225 + dxy : 0.014920 + + 8 C s : 2.845402 s : 2.845402 + pz : 1.034753 p : 3.106987 + px : 1.036631 + py : 1.035603 + dz2 : 0.011956 d : 0.084785 + dxz : 0.021105 + dyz : 0.017557 + dx2y2 : 0.010179 + dxy : 0.023989 + + 9 C s : 2.898809 s : 2.898809 + pz : 1.018203 p : 3.111818 + px : 1.036090 + py : 1.057525 + dz2 : 0.004760 d : 0.064370 + dxz : 0.007655 + dyz : 0.014778 + dx2y2 : 0.018992 + dxy : 0.018184 + + 10 H s : 0.908175 s : 0.908175 + pz : 0.024264 p : 0.065174 + px : 0.017398 + py : 0.023513 + + 11 H s : 0.902698 s : 0.902698 + pz : 0.019903 p : 0.063931 + px : 0.012769 + py : 0.031259 + + 12 H s : 0.905256 s : 0.905256 + pz : 0.024093 p : 0.064654 + px : 0.014935 + py : 0.025626 + + 13 H s : 0.902809 s : 0.902809 + pz : 0.019097 p : 0.065596 + px : 0.013239 + py : 0.033261 + + 14 H s : 0.912427 s : 0.912427 + pz : 0.025735 p : 0.064489 + px : 0.015490 + py : 0.023264 + + 15 H s : 0.903910 s : 0.903910 + pz : 0.018708 p : 0.065219 + px : 0.013735 + py : 0.032777 + + 16 H s : 0.905224 s : 0.905224 + pz : 0.039181 p : 0.068510 + px : 0.016384 + py : 0.012946 + + 17 H s : 0.903688 s : 0.903688 + pz : 0.024565 p : 0.066220 + px : 0.016406 + py : 0.025248 + + 18 H s : 0.903793 s : 0.903793 + pz : 0.014128 p : 0.066342 + px : 0.020899 + py : 0.031314 + + 19 H s : 0.904789 s : 0.904789 + pz : 0.037937 p : 0.067735 + px : 0.017732 + py : 0.012066 + + 20 H s : 0.893153 s : 0.893153 + pz : 0.015168 p : 0.064680 + px : 0.026330 + py : 0.023182 + + 21 H s : 0.902308 s : 0.902308 + pz : 0.028319 p : 0.064880 + px : 0.017941 + py : 0.018620 + + 22 H s : 0.908845 s : 0.908845 + pz : 0.024733 p : 0.066551 + px : 0.016670 + py : 0.025149 + + 23 H s : 0.906039 s : 0.906039 + pz : 0.019253 p : 0.066766 + px : 0.035168 + py : 0.012345 + + + + ***************************** + * 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 6.0813 6.0000 -0.0813 4.1101 4.1101 -0.0000 + 1 C 5.9492 6.0000 0.0508 3.9639 3.9639 0.0000 + 2 C 6.0006 6.0000 -0.0006 3.9949 3.9949 0.0000 + 3 C 6.0800 6.0000 -0.0800 4.0825 4.0825 0.0000 + 4 C 6.0341 6.0000 -0.0341 3.8967 3.8967 0.0000 + 5 C 6.0077 6.0000 -0.0077 3.9263 3.9263 -0.0000 + 6 C 5.9919 6.0000 0.0081 3.9076 3.9076 -0.0000 + 7 C 6.0926 6.0000 -0.0926 3.9726 3.9726 0.0000 + 8 C 5.8950 6.0000 0.1050 3.9429 3.9429 0.0000 + 9 C 6.0547 6.0000 -0.0547 3.9461 3.9461 -0.0000 + 10 H 0.9899 1.0000 0.0101 0.9813 0.9813 0.0000 + 11 H 0.9835 1.0000 0.0165 0.9795 0.9795 0.0000 + 12 H 0.9859 1.0000 0.0141 1.0045 1.0045 0.0000 + 13 H 0.9715 1.0000 0.0285 0.9942 0.9942 0.0000 + 14 H 0.9924 1.0000 0.0076 0.9854 0.9854 0.0000 + 15 H 0.9954 1.0000 0.0046 0.9743 0.9743 0.0000 + 16 H 0.9926 1.0000 0.0074 0.9836 0.9836 -0.0000 + 17 H 1.0031 1.0000 -0.0031 0.9779 0.9779 -0.0000 + 18 H 1.0035 1.0000 -0.0035 0.9785 0.9785 -0.0000 + 19 H 0.9943 1.0000 0.0057 0.9815 0.9815 0.0000 + 20 H 0.9657 1.0000 0.0343 0.9763 0.9763 0.0000 + 21 H 0.9892 1.0000 0.0108 0.9867 0.9867 0.0000 + 22 H 0.9757 1.0000 0.0243 0.9853 0.9853 -0.0000 + 23 H 0.9704 1.0000 0.0296 0.9741 0.9741 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0666 B( 0-C , 9-C ) : 2.0112 B( 0-C , 10-H ) : 0.9488 +B( 1-C , 2-C ) : 1.0720 B( 1-C , 11-H ) : 0.9080 B( 1-C , 12-H ) : 0.9208 +B( 2-C , 3-C ) : 1.0246 B( 2-C , 13-H ) : 0.9350 B( 2-C , 14-H ) : 0.9263 +B( 3-C , 4-C ) : 1.0027 B( 3-C , 8-C ) : 1.0733 B( 3-C , 15-H ) : 0.8924 +B( 4-C , 5-C ) : 1.7932 B( 4-C , 16-H ) : 0.9566 B( 5-C , 6-C ) : 1.1017 +B( 5-C , 17-H ) : 0.9655 B( 6-C , 7-C ) : 1.7922 B( 6-C , 18-H ) : 0.9663 +B( 7-C , 8-C ) : 1.0443 B( 7-C , 19-H ) : 0.9599 B( 8-C , 20-H ) : 0.8989 +B( 8-C , 21-H ) : 0.9166 B( 9-C , 22-H ) : 0.9450 B( 9-C , 23-H ) : 0.9432 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.545 sec +Sum of individual times .... 1.396 sec ( 90.3%) + +SCF preparation .... 0.431 sec ( 27.9%) +Fock matrix formation .... 0.838 sec ( 54.2%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.320 sec ( 38.2% of F) + XC integration .... 0.613 sec ( 73.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.226 sec ( 36.8% of XC) + Density eval. .... 0.128 sec ( 20.9% of XC) + XC-Functional eval. .... 0.032 sec ( 5.3% of XC) + XC-Potential eval. .... 0.145 sec ( 23.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.009 sec ( 0.6%) +Total Energy calculation .... 0.005 sec ( 0.3%) +Population analysis .... 0.046 sec ( 3.0%) +Orbital Transformation .... 0.009 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.7%) +SOSCF solution .... 0.048 sec ( 3.1%) +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023675192 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.646960523969 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 24 +Number of basis functions ... 210 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.323642 -0.067032 -0.020723 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -388.6232853320677805 Eh +Basis : AO + X Y Z +Electronic contribution: -4.288158658 -0.657935613 -0.214621259 +Nuclear contribution : 4.209494834 0.871857868 0.269534306 + ----------------------------------------- +Total Dipole Moment : -0.078663823 0.213922255 0.054913047 + ----------------------------------------- +Magnitude (a.u.) : 0.234448653 +Magnitude (Debye) : 0.595921118 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087666 0.022362 0.021216 +Rotational constants in MHz : 2628.158291 670.396901 636.046136 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.103313 0.193898 -0.081829 +x,y,z [Debye]: 0.262602 0.492850 -0.207992 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 11.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 92.285 sec (= 1.538 min) +Startup calculation ... 18.929 sec (= 0.315 min) 20.5 % +SCF iterations ... 48.551 sec (= 0.809 min) 52.6 % +Property calculations ... 0.679 sec (= 0.011 min) 0.7 % +SCF Gradient evaluation ... 24.038 sec (= 0.401 min) 26.0 % +Geometry relaxation ... 0.088 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 831 msec diff --git a/Butadien/p_{0,12}/orca_sscc.out b/Butadien/p_{0,12}/orca_sscc.out new file mode 100644 index 0000000..0601501 --- /dev/null +++ b/Butadien/p_{0,12}/orca_sscc.out @@ -0,0 +1,5180 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + 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 : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + 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) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + 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: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:50:53 2026 + * Host name: algochem-pc1 + * Process ID: 59232 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.012511 -0.171672 -0.131449 + C 1.688621 0.230479 -0.716833 + C 0.609380 0.461319 0.353885 + C -0.732664 1.002733 -0.196980 + C -1.323358 0.039937 -1.209867 + C -2.189188 -0.928185 -0.817322 + C -2.635488 -1.016902 0.574773 + C -2.419721 0.015224 1.427702 + C -1.743316 1.271311 0.937787 + C 3.644030 -1.336950 -0.355465 + H 3.478119 0.562333 0.554228 + H 1.817160 1.173546 -1.298741 + H 1.350570 -0.542959 -1.438178 + H 0.422270 -0.488996 0.898744 + H 0.991361 1.183906 1.110072 + H -0.514485 1.969341 -0.702134 + H -0.978914 0.087761 -2.255323 + H -2.562407 -1.669221 -1.542392 + H -3.174846 -1.917751 0.907611 + H -2.789605 -0.025812 2.464995 + H -2.536069 1.968799 0.571716 + H -1.240124 1.804346 1.772084 + H 3.215760 -2.100987 -1.026606 + H 4.610405 -1.571597 0.117696 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 + 1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618 + 2 C 6.0000 0 12.011 1.151561 0.871767 0.668746 + 3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238 + 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 + 5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515 + 6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164 + 7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966 + 8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161 + 9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732 + 10 H 1.0000 0 1.008 6.572692 1.062655 1.047339 + 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265 + 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 + 13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380 + 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 + 15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841 + 16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943 + 17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698 + 18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136 + 19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165 + 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387 + 21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753 + 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004 + 23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502359672767 0.00000000 0.00000000 + C 2 1 0 1.537688290001 112.78989454 0.00000000 + C 3 2 1 1.548439041602 114.39839736 174.65920259 + C 4 3 2 1.517180152131 110.67459355 59.47885492 + C 5 4 3 1.356839479382 120.53675549 91.51289000 + C 6 5 4 1.464576008650 120.84163013 3.69166902 + C 7 6 5 1.356218034538 120.21180203 13.79838415 + C 8 7 6 1.508408095583 120.05363746 1.24453825 + C 1 2 3 1.344199476603 125.52897199 117.87801514 + H 1 2 3 1.107116569300 115.75038252 299.10413318 + H 2 1 3 1.115578128808 109.14726952 120.66783816 + H 2 1 3 1.110325820410 109.57074689 237.00789091 + H 3 2 1 1.111296576619 109.34136606 297.36548673 + H 3 2 1 1.113490114864 109.24003678 53.24674650 + H 4 3 2 1.112256115030 107.18309534 300.79941137 + H 5 4 3 1.101774501451 118.96159801 276.25353278 + H 6 5 4 1.101886237393 120.37212350 184.24893354 + H 7 6 5 1.101461350756 119.07702341 191.87981005 + H 8 7 6 1.102032165865 120.67855085 177.40925891 + H 9 8 7 1.117566466119 107.93936153 90.12920680 + H 9 8 7 1.110576419837 111.03027994 205.35494166 + H 10 1 2 1.103448219062 121.28291820 0.93015831 + H 10 1 2 1.101281611194 121.69270733 180.73873241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839048336177 0.00000000 0.00000000 + C 2 1 0 2.905809747439 112.78989454 0.00000000 + C 3 2 1 2.926125723699 114.39839736 174.65920259 + C 4 3 2 2.867054983349 110.67459355 59.47885492 + C 5 4 3 2.564055023724 120.53675549 91.51289000 + C 6 5 4 2.767647558661 120.84163013 3.69166902 + C 7 6 5 2.562880663162 120.21180203 13.79838415 + C 8 7 6 2.850478198841 120.05363746 1.24453825 + C 1 2 3 2.540168880141 125.52897199 117.87801514 + H 1 2 3 2.092147114303 115.75038252 299.10413318 + H 2 1 3 2.108137144439 109.14726952 120.66783816 + H 2 1 3 2.098211719997 109.57074689 237.00789091 + H 3 2 1 2.100046183375 109.34136606 297.36548673 + H 3 2 1 2.104191369921 109.24003678 53.24674650 + H 4 3 2 2.101859448185 107.18309534 300.79941137 + H 5 4 3 2.082052069080 118.96159801 276.25353278 + H 6 5 4 2.082263219410 120.37212350 184.24893354 + H 7 6 5 2.081460300028 119.07702341 191.87981005 + H 8 7 6 2.082538984257 120.67855085 177.40925891 + H 9 8 7 2.111894557419 107.93936153 90.12920680 + H 9 8 7 2.098685284283 111.03027994 205.35494166 + H 10 1 2 2.085214936989 121.28291820 0.93015831 + H 10 1 2 2.081120641481 121.69270733 180.73873241 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +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 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - 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, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1452 +Number of shells ... 460 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 7362 + # of shells in Aux-J ... 1706 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7362 + # of shells in Aux-JK ... 1706 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7362 + # of shells in Aux-C ... 1706 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 106030 +Shell pairs after pre-screening ... 69301 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 101861 + la=0 lb=0: 10457 shell pairs + la=1 lb=0: 16727 shell pairs + la=1 lb=1: 6828 shell pairs + la=2 lb=0: 10149 shell pairs + la=2 lb=1: 8205 shell pairs + la=2 lb=2: 2476 shell pairs + la=3 lb=0: 4744 shell pairs + la=3 lb=1: 3831 shell pairs + la=3 lb=2: 2252 shell pairs + la=3 lb=3: 560 shell pairs + la=4 lb=0: 1192 shell pairs + la=4 lb=1: 963 shell pairs + la=4 lb=2: 593 shell pairs + la=4 lb=3: 284 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 91.07 + MB left = 4004.93 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951883664762 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.260e-06 +Time for diagonalization ... 0.155 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.110 sec +Total time needed ... 0.276 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 109690 +Total number of batches ... 1724 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4570 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 7.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 193.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7362 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1452 + Nuclear Repulsion ENuc .... 492.9518836648 Eh + +Convergence Acceleration: + AO-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 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +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 .... 0 + 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 + +------------------------------ +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 ( 0.4 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 74.000325669 + EX = -55.179144878 + EC = -2.410380685 + EX+EC = -57.589525563 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.1 sec +Maximum memory used throughout the entire GUESS-calculation: 164.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.8082230945638571 0.00e+00 7.29e-04 2.91e-02 1.46e-01 0.700 5.6 + 2 -388.9369063926922649 -1.29e-01 5.51e-04 1.74e-02 7.07e-02 0.700 5.7 + ***Turning on AO-DIIS*** + 3 -388.9820147964086914 -4.51e-02 2.46e-04 7.36e-03 2.26e-02 0.700 7.1 + 4 -389.0083469041210833 -2.63e-02 4.61e-04 1.21e-02 1.00e-02 0.000 6.7 + 5 -389.0681873620998772 -5.98e-02 1.04e-04 2.56e-03 6.70e-03 0.000 7.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0688535721694166 -6.66e-04 4.34e-05 1.07e-03 1.63e-03 7.0 + *** Restarting incremental Fock matrix formation *** + 7 -389.0689049874028456 -5.14e-05 5.83e-05 1.60e-03 2.49e-04 7.1 + 8 -389.0689058159861702 -8.29e-07 1.89e-05 5.15e-04 5.06e-04 5.7 + 9 -389.0689094822659513 -3.67e-06 2.04e-05 5.09e-04 2.93e-04 5.6 + 10 -389.0689097840893851 -3.02e-07 3.67e-06 1.75e-04 1.03e-04 5.6 + 11 -389.0689117481976496 -1.96e-06 5.79e-06 1.49e-04 5.40e-05 5.8 + 12 -389.0689116253949464 1.23e-07 1.55e-06 4.40e-05 7.86e-05 5.4 + 13 -389.0689113659468035 2.59e-07 2.59e-06 6.30e-05 5.38e-05 5.1 + 14 -389.0689115824858959 -2.17e-07 1.25e-06 2.90e-05 3.87e-05 5.2 + 15 -389.0689116586166278 -7.61e-08 1.30e-06 3.59e-05 4.24e-06 4.7 + 16 -389.0689119715499942 -3.13e-07 8.33e-07 2.79e-05 4.52e-06 5.1 + 17 -389.0689118644159521 1.07e-07 1.60e-06 5.77e-05 3.54e-06 5.9 + 18 -389.0689119867086561 -1.22e-07 5.23e-07 1.92e-05 8.21e-06 5.7 + 19 -389.0689120002360255 -1.35e-08 1.68e-06 6.90e-05 1.10e-06 5.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.06891207959728 Eh -10587.10334 eV + +Components: +Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV +Electronic Energy : -882.02079574435902 Eh -24001.00604 eV +One Electron Energy: -1500.82441640077764 Eh -40839.50861 eV +Two Electron Energy: 618.80362065641862 Eh 16838.50257 eV + +Virial components: +Potential Energy : -775.87621824829966 Eh -21112.66525 eV +Kinetic Energy : 386.80730616870244 Eh 10525.56191 eV +Virial Ratio : 2.00584685416958 + +DFT components: +N(Alpha) : 37.000054767849 electrons +N(Beta) : 37.000054767849 electrons +N(Total) : 74.000109535699 electrons +E(X) : -56.443795774648 Eh +E(C) : -2.406366872326 Eh +E(XC) : -58.850162646974 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3527e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.9014e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6814e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6261e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1006e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6883e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900176 -269.3975 + 1 2.0000 -9.893189 -269.2074 + 2 2.0000 -9.891380 -269.1581 + 3 2.0000 -9.890937 -269.1461 + 4 2.0000 -9.889710 -269.1127 + 5 2.0000 -9.889549 -269.1083 + 6 2.0000 -9.888563 -269.0815 + 7 2.0000 -9.887476 -269.0519 + 8 2.0000 -9.887040 -269.0400 + 9 2.0000 -9.878984 -268.8208 + 10 2.0000 -0.771179 -20.9848 + 11 2.0000 -0.726389 -19.7661 + 12 2.0000 -0.687273 -18.7016 + 13 2.0000 -0.671164 -18.2633 + 14 2.0000 -0.638633 -17.3781 + 15 2.0000 -0.572714 -15.5843 + 16 2.0000 -0.539870 -14.6906 + 17 2.0000 -0.520795 -14.1716 + 18 2.0000 -0.493191 -13.4204 + 19 2.0000 -0.458696 -12.4818 + 20 2.0000 -0.426377 -11.6023 + 21 2.0000 -0.419968 -11.4279 + 22 2.0000 -0.401912 -10.9366 + 23 2.0000 -0.391666 -10.6578 + 24 2.0000 -0.374699 -10.1961 + 25 2.0000 -0.368139 -10.0176 + 26 2.0000 -0.362456 -9.8629 + 27 2.0000 -0.343037 -9.3345 + 28 2.0000 -0.330225 -8.9859 + 29 2.0000 -0.320394 -8.7184 + 30 2.0000 -0.299873 -8.1600 + 31 2.0000 -0.292428 -7.9574 + 32 2.0000 -0.282913 -7.6985 + 33 2.0000 -0.275571 -7.4987 + 34 2.0000 -0.273370 -7.4388 + 35 2.0000 -0.228516 -6.2182 + 36 2.0000 -0.191124 -5.2007 + 37 0.0000 -0.069257 -1.8846 + 38 0.0000 -0.030910 -0.8411 + 39 0.0000 -0.014010 -0.3812 + 40 0.0000 0.000646 0.0176 + 41 0.0000 0.002771 0.0754 + 42 0.0000 0.004697 0.1278 + 43 0.0000 0.017362 0.4724 + 44 0.0000 0.023465 0.6385 + 45 0.0000 0.027302 0.7429 + 46 0.0000 0.033486 0.9112 + 47 0.0000 0.035027 0.9531 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.101843 + 1 C : -0.198661 + 2 C : -0.231737 + 3 C : 0.090877 + 4 C : -0.224256 + 5 C : -0.088958 + 6 C : -0.120635 + 7 C : -0.114278 + 8 C : -0.243265 + 9 C : -0.222712 + 10 H : 0.077184 + 11 H : 0.101904 + 12 H : 0.099923 + 13 H : 0.161614 + 14 H : 0.083812 + 15 H : 0.160494 + 16 H : 0.089895 + 17 H : 0.095247 + 18 H : 0.099519 + 19 H : 0.100431 + 20 H : 0.092465 + 21 H : 0.099365 + 22 H : 0.090963 + 23 H : 0.102652 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.193201 s : 3.193201 + pz : 0.941912 p : 2.797841 + px : 0.920631 + py : 0.935298 + dz2 : 0.008634 d : 0.102439 + dxz : 0.015767 + dyz : 0.024412 + dx2y2 : 0.025401 + dxy : 0.028225 + f0 : 0.000713 f : 0.007887 + f+1 : 0.000967 + f-1 : 0.000637 + f+2 : 0.001144 + f-2 : 0.001419 + f+3 : 0.001150 + f-3 : 0.001857 + g0 : 0.000037 g : 0.000474 + g+1 : 0.000024 + g-1 : 0.000033 + g+2 : 0.000032 + g-2 : 0.000047 + g+3 : 0.000092 + g-3 : 0.000038 + g+4 : 0.000084 + g-4 : 0.000087 + + 1 C s : 3.266266 s : 3.266266 + pz : 0.931591 p : 2.813414 + px : 0.860032 + py : 1.021791 + dz2 : 0.013127 d : 0.111615 + dxz : 0.021430 + dyz : 0.031161 + dx2y2 : 0.026358 + dxy : 0.019539 + f0 : 0.000772 f : 0.006917 + f+1 : 0.001401 + f-1 : 0.000416 + f+2 : 0.001292 + f-2 : 0.001236 + f+3 : 0.000891 + f-3 : 0.000909 + g0 : 0.000028 g : 0.000448 + g+1 : 0.000039 + g-1 : 0.000018 + g+2 : 0.000087 + g-2 : 0.000043 + g+3 : 0.000088 + g-3 : 0.000094 + g+4 : 0.000026 + g-4 : 0.000024 + + 2 C s : 3.269464 s : 3.269464 + pz : 0.925811 p : 2.829523 + px : 0.862896 + py : 1.040816 + dz2 : 0.013005 d : 0.125110 + dxz : 0.022383 + dyz : 0.042180 + dx2y2 : 0.027108 + dxy : 0.020434 + f0 : 0.000803 f : 0.007204 + f+1 : 0.001401 + f-1 : 0.000457 + f+2 : 0.001223 + f-2 : 0.001371 + f+3 : 0.001089 + f-3 : 0.000860 + g0 : 0.000028 g : 0.000435 + g+1 : 0.000040 + g-1 : 0.000021 + g+2 : 0.000070 + g-2 : 0.000053 + g+3 : 0.000085 + g-3 : 0.000085 + g+4 : 0.000026 + g-4 : 0.000027 + + 3 C s : 3.079165 s : 3.079165 + pz : 0.862663 p : 2.656193 + px : 0.864292 + py : 0.929239 + dz2 : 0.026131 d : 0.164148 + dxz : 0.034642 + dyz : 0.035327 + dx2y2 : 0.039285 + dxy : 0.028762 + f0 : 0.001356 f : 0.009158 + f+1 : 0.001482 + f-1 : 0.000931 + f+2 : 0.001626 + f-2 : 0.001430 + f+3 : 0.001176 + f-3 : 0.001158 + g0 : 0.000026 g : 0.000458 + g+1 : 0.000046 + g-1 : 0.000036 + g+2 : 0.000062 + g-2 : 0.000058 + g+3 : 0.000080 + g-3 : 0.000091 + g+4 : 0.000029 + g-4 : 0.000030 + + 4 C s : 3.246503 s : 3.246503 + pz : 0.996887 p : 2.867059 + px : 0.960863 + py : 0.909309 + dz2 : 0.025194 d : 0.102350 + dxz : 0.020615 + dyz : 0.015846 + dx2y2 : 0.023414 + dxy : 0.017280 + f0 : 0.001000 f : 0.007880 + f+1 : 0.000973 + f-1 : 0.001373 + f+2 : 0.000975 + f-2 : 0.001241 + f+3 : 0.001107 + f-3 : 0.001211 + g0 : 0.000065 g : 0.000464 + g+1 : 0.000074 + g-1 : 0.000048 + g+2 : 0.000027 + g-2 : 0.000065 + g+3 : 0.000054 + g-3 : 0.000046 + g+4 : 0.000031 + g-4 : 0.000055 + + 5 C s : 3.164483 s : 3.164483 + pz : 0.920425 p : 2.817178 + px : 0.956734 + py : 0.940019 + dz2 : 0.017783 d : 0.098662 + dxz : 0.022737 + dyz : 0.031877 + dx2y2 : 0.015015 + dxy : 0.011249 + f0 : 0.001347 f : 0.008143 + f+1 : 0.001254 + f-1 : 0.001564 + f+2 : 0.000582 + f-2 : 0.001343 + f+3 : 0.000974 + f-3 : 0.001079 + g0 : 0.000090 g : 0.000492 + g+1 : 0.000073 + g-1 : 0.000058 + g+2 : 0.000033 + g-2 : 0.000069 + g+3 : 0.000058 + g-3 : 0.000033 + g+4 : 0.000028 + g-4 : 0.000050 + + 6 C s : 3.174056 s : 3.174056 + pz : 0.898635 p : 2.839932 + px : 0.987563 + py : 0.953735 + dz2 : 0.026875 d : 0.098001 + dxz : 0.019107 + dyz : 0.028964 + dx2y2 : 0.008659 + dxy : 0.014396 + f0 : 0.001356 f : 0.008154 + f+1 : 0.000970 + f-1 : 0.002139 + f+2 : 0.000845 + f-2 : 0.001307 + f+3 : 0.000995 + f-3 : 0.000542 + g0 : 0.000078 g : 0.000493 + g+1 : 0.000055 + g-1 : 0.000096 + g+2 : 0.000063 + g-2 : 0.000045 + g+3 : 0.000069 + g-3 : 0.000049 + g+4 : 0.000018 + g-4 : 0.000021 + + 7 C s : 3.189615 s : 3.189615 + pz : 0.972093 p : 2.811583 + px : 0.943493 + py : 0.895997 + dz2 : 0.026886 d : 0.104763 + dxz : 0.013521 + dyz : 0.023242 + dx2y2 : 0.020128 + dxy : 0.020986 + f0 : 0.001042 f : 0.007848 + f+1 : 0.000790 + f-1 : 0.001622 + f+2 : 0.000827 + f-2 : 0.001403 + f+3 : 0.001019 + f-3 : 0.001145 + g0 : 0.000059 g : 0.000468 + g+1 : 0.000053 + g-1 : 0.000073 + g+2 : 0.000056 + g-2 : 0.000043 + g+3 : 0.000070 + g-3 : 0.000058 + g+4 : 0.000032 + g-4 : 0.000025 + + 8 C s : 3.291548 s : 3.291548 + pz : 0.923754 p : 2.832741 + px : 0.957220 + py : 0.951767 + dz2 : 0.015563 d : 0.111589 + dxz : 0.023593 + dyz : 0.027130 + dx2y2 : 0.013854 + dxy : 0.031450 + f0 : 0.000812 f : 0.006941 + f+1 : 0.001073 + f-1 : 0.001073 + f+2 : 0.000749 + f-2 : 0.001367 + f+3 : 0.000691 + f-3 : 0.001175 + g0 : 0.000027 g : 0.000445 + g+1 : 0.000054 + g-1 : 0.000025 + g+2 : 0.000036 + g-2 : 0.000089 + g+3 : 0.000073 + g-3 : 0.000065 + g+4 : 0.000048 + g-4 : 0.000028 + + 9 C s : 3.230020 s : 3.230020 + pz : 0.992048 p : 2.926433 + px : 0.985897 + py : 0.948488 + dz2 : 0.003794 d : 0.060398 + dxz : 0.007949 + dyz : 0.016624 + dx2y2 : 0.017846 + dxy : 0.014185 + f0 : 0.000728 f : 0.005422 + f+1 : 0.000258 + f-1 : 0.000568 + f+2 : 0.000826 + f-2 : 0.001052 + f+3 : 0.000672 + f-3 : 0.001318 + g0 : 0.000029 g : 0.000440 + g+1 : 0.000027 + g-1 : 0.000031 + g+2 : 0.000022 + g-2 : 0.000042 + g+3 : 0.000097 + g-3 : 0.000028 + g+4 : 0.000079 + g-4 : 0.000085 + + 10 H s : 0.875132 s : 0.875132 + pz : 0.015942 p : 0.043942 + px : 0.013739 + py : 0.014261 + dz2 : 0.000978 d : 0.003714 + dxz : 0.000613 + dyz : 0.000583 + dx2y2 : 0.000921 + dxy : 0.000620 + f0 : 0.000002 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000003 + f-3 : 0.000004 + + 11 H s : 0.851442 s : 0.851442 + pz : 0.013729 p : 0.042465 + px : 0.015144 + py : 0.013593 + dz2 : 0.000944 d : 0.004151 + dxz : 0.000663 + dyz : 0.000630 + dx2y2 : 0.000716 + dxy : 0.001198 + f0 : 0.000001 f : 0.000037 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000003 + f-2 : 0.000008 + f+3 : 0.000007 + f-3 : 0.000005 + + 12 H s : 0.853692 s : 0.853692 + pz : 0.012186 p : 0.042009 + px : 0.016692 + py : 0.013131 + dz2 : 0.001190 d : 0.004338 + dxz : 0.000880 + dyz : 0.000438 + dx2y2 : 0.001044 + dxy : 0.000786 + f0 : 0.000004 f : 0.000037 + f+1 : 0.000003 + f-1 : 0.000009 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000005 + + 13 H s : 0.790573 s : 0.790573 + pz : 0.013131 p : 0.043765 + px : 0.016985 + py : 0.013649 + dz2 : 0.000877 d : 0.004015 + dxz : 0.000627 + dyz : 0.000558 + dx2y2 : 0.000721 + dxy : 0.001232 + f0 : 0.000000 f : 0.000034 + f+1 : 0.000001 + f-1 : 0.000012 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000007 + f-3 : 0.000004 + + 14 H s : 0.869104 s : 0.869104 + pz : 0.012575 p : 0.042833 + px : 0.015150 + py : 0.015109 + dz2 : 0.001192 d : 0.004213 + dxz : 0.000892 + dyz : 0.000428 + dx2y2 : 0.000993 + dxy : 0.000708 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000008 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000004 + + 15 H s : 0.791891 s : 0.791891 + pz : 0.014447 p : 0.043381 + px : 0.015222 + py : 0.013711 + dz2 : 0.000796 d : 0.004198 + dxz : 0.000621 + dyz : 0.000797 + dx2y2 : 0.000698 + dxy : 0.001286 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000001 + f-1 : 0.000011 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000008 + f-3 : 0.000005 + + 16 H s : 0.862677 s : 0.862677 + pz : 0.014090 p : 0.043687 + px : 0.016043 + py : 0.013554 + dz2 : 0.000852 d : 0.003712 + dxz : 0.001111 + dyz : 0.001308 + dx2y2 : 0.000258 + dxy : 0.000183 + f0 : 0.000007 f : 0.000029 + f+1 : 0.000005 + f-1 : 0.000010 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.857482 s : 0.857482 + pz : 0.013168 p : 0.043526 + px : 0.016031 + py : 0.014327 + dz2 : 0.001151 d : 0.003717 + dxz : 0.000582 + dyz : 0.000515 + dx2y2 : 0.000808 + dxy : 0.000662 + f0 : 0.000003 f : 0.000027 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000006 + + 18 H s : 0.853704 s : 0.853704 + pz : 0.011441 p : 0.043035 + px : 0.018507 + py : 0.013087 + dz2 : 0.000478 d : 0.003715 + dxz : 0.000445 + dyz : 0.000859 + dx2y2 : 0.001132 + dxy : 0.000800 + f0 : 0.000001 f : 0.000027 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000013 + + 19 H s : 0.852604 s : 0.852604 + pz : 0.013643 p : 0.043245 + px : 0.017410 + py : 0.012193 + dz2 : 0.000903 d : 0.003692 + dxz : 0.001097 + dyz : 0.001319 + dx2y2 : 0.000126 + dxy : 0.000245 + f0 : 0.000008 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000008 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 20 H s : 0.857206 s : 0.857206 + pz : 0.013856 p : 0.045918 + px : 0.014359 + py : 0.017704 + dz2 : 0.000593 d : 0.004372 + dxz : 0.000972 + dyz : 0.000665 + dx2y2 : 0.001531 + dxy : 0.000611 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000006 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000006 + f+3 : 0.000008 + f-3 : 0.000007 + + 21 H s : 0.854767 s : 0.854767 + pz : 0.011919 p : 0.041584 + px : 0.014532 + py : 0.015133 + dz2 : 0.001297 d : 0.004246 + dxz : 0.000873 + dyz : 0.000666 + dx2y2 : 0.000758 + dxy : 0.000653 + f0 : 0.000007 f : 0.000038 + f+1 : 0.000006 + f-1 : 0.000005 + f+2 : 0.000010 + f-2 : 0.000005 + f+3 : 0.000003 + f-3 : 0.000002 + + 22 H s : 0.860777 s : 0.860777 + pz : 0.017362 p : 0.044469 + px : 0.014270 + py : 0.012837 + dz2 : 0.000976 d : 0.003763 + dxz : 0.000613 + dyz : 0.000627 + dx2y2 : 0.000849 + dxy : 0.000697 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000009 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000004 + + 23 H s : 0.849511 s : 0.849511 + pz : 0.016385 p : 0.044035 + px : 0.015077 + py : 0.012573 + dz2 : 0.000613 d : 0.003774 + dxz : 0.000947 + dyz : 0.000379 + dx2y2 : 0.000765 + dxy : 0.001070 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000010 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000005 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.073469 + 1 C : 0.119682 + 2 C : 0.149888 + 3 C : -0.030098 + 4 C : 0.120447 + 5 C : 0.079417 + 6 C : 0.072152 + 7 C : 0.116575 + 8 C : 0.140500 + 9 C : 0.244968 + 10 H : -0.088775 + 11 H : -0.062787 + 12 H : -0.066097 + 13 H : -0.053887 + 14 H : -0.063147 + 15 H : -0.057212 + 16 H : -0.087676 + 17 H : -0.087869 + 18 H : -0.089415 + 19 H : -0.092818 + 20 H : -0.053765 + 21 H : -0.061638 + 22 H : -0.109776 + 23 H : -0.112138 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.616051 s : 2.616051 + pz : 0.834715 p : 2.720994 + px : 0.909522 + py : 0.976757 + dz2 : 0.046489 d : 0.539467 + dxz : 0.087647 + dyz : 0.114899 + dx2y2 : 0.143958 + dxy : 0.146474 + f0 : 0.004034 f : 0.047568 + f+1 : 0.006718 + f-1 : 0.003106 + f+2 : 0.006697 + f-2 : 0.006096 + f+3 : 0.007995 + f-3 : 0.012922 + g0 : 0.000270 g : 0.002451 + g+1 : 0.000193 + g-1 : 0.000200 + g+2 : 0.000265 + g-2 : 0.000155 + g+3 : 0.000400 + g-3 : 0.000167 + g+4 : 0.000452 + g-4 : 0.000349 + + 1 C s : 2.541442 s : 2.541442 + pz : 0.902255 p : 2.734254 + px : 0.902964 + py : 0.929035 + dz2 : 0.068877 d : 0.550283 + dxz : 0.132979 + dyz : 0.137657 + dx2y2 : 0.118859 + dxy : 0.091911 + f0 : 0.007240 f : 0.052909 + f+1 : 0.010015 + f-1 : 0.004001 + f+2 : 0.008052 + f-2 : 0.008222 + f+3 : 0.007495 + f-3 : 0.007884 + g0 : 0.000147 g : 0.001431 + g+1 : 0.000230 + g-1 : 0.000042 + g+2 : 0.000163 + g-2 : 0.000168 + g+3 : 0.000167 + g-3 : 0.000188 + g+4 : 0.000193 + g-4 : 0.000133 + + 2 C s : 2.538740 s : 2.538740 + pz : 0.896443 p : 2.708407 + px : 0.880885 + py : 0.931079 + dz2 : 0.068771 d : 0.550273 + dxz : 0.131562 + dyz : 0.137864 + dx2y2 : 0.115750 + dxy : 0.096326 + f0 : 0.006879 f : 0.051323 + f+1 : 0.009426 + f-1 : 0.004138 + f+2 : 0.007508 + f-2 : 0.008556 + f+3 : 0.007874 + f-3 : 0.006941 + g0 : 0.000139 g : 0.001370 + g+1 : 0.000222 + g-1 : 0.000046 + g+2 : 0.000138 + g-2 : 0.000182 + g+3 : 0.000180 + g-3 : 0.000161 + g+4 : 0.000183 + g-4 : 0.000119 + + 3 C s : 2.541033 s : 2.541033 + pz : 0.906679 p : 2.727813 + px : 0.898574 + py : 0.922560 + dz2 : 0.119053 d : 0.691700 + dxz : 0.158187 + dyz : 0.149719 + dx2y2 : 0.143541 + dxy : 0.121199 + f0 : 0.010552 f : 0.067567 + f+1 : 0.010767 + f-1 : 0.007568 + f+2 : 0.010728 + f-2 : 0.009931 + f+3 : 0.008904 + f-3 : 0.009117 + g0 : 0.000156 g : 0.001985 + g+1 : 0.000268 + g-1 : 0.000228 + g+2 : 0.000206 + g-2 : 0.000241 + g+3 : 0.000236 + g-3 : 0.000298 + g+4 : 0.000218 + g-4 : 0.000135 + + 4 C s : 2.600463 s : 2.600463 + pz : 0.942984 p : 2.713910 + px : 0.874434 + py : 0.896492 + dz2 : 0.124778 d : 0.514327 + dxz : 0.097620 + dyz : 0.100377 + dx2y2 : 0.103653 + dxy : 0.087898 + f0 : 0.006225 f : 0.048443 + f+1 : 0.006700 + f-1 : 0.009493 + f+2 : 0.006765 + f-2 : 0.008458 + f+3 : 0.005676 + f-3 : 0.005127 + g0 : 0.000197 g : 0.002409 + g+1 : 0.000198 + g-1 : 0.000193 + g+2 : 0.000152 + g-2 : 0.000370 + g+3 : 0.000356 + g-3 : 0.000289 + g+4 : 0.000240 + g-4 : 0.000414 + + 5 C s : 2.602723 s : 2.602723 + pz : 0.947946 p : 2.744590 + px : 0.877222 + py : 0.919422 + dz2 : 0.116145 d : 0.520805 + dxz : 0.120522 + dyz : 0.152980 + dx2y2 : 0.062931 + dxy : 0.068227 + f0 : 0.009402 f : 0.049958 + f+1 : 0.008710 + f-1 : 0.011129 + f+2 : 0.003395 + f-2 : 0.007770 + f+3 : 0.005233 + f-3 : 0.004318 + g0 : 0.000433 g : 0.002506 + g+1 : 0.000268 + g-1 : 0.000223 + g+2 : 0.000121 + g-2 : 0.000431 + g+3 : 0.000302 + g-3 : 0.000116 + g+4 : 0.000248 + g-4 : 0.000365 + + 6 C s : 2.603617 s : 2.603617 + pz : 0.962849 p : 2.752193 + px : 0.828836 + py : 0.960509 + dz2 : 0.161482 d : 0.519586 + dxz : 0.098767 + dyz : 0.144560 + dx2y2 : 0.046696 + dxy : 0.068081 + f0 : 0.008805 f : 0.049947 + f+1 : 0.005401 + f-1 : 0.015513 + f+2 : 0.006666 + f-2 : 0.007246 + f+3 : 0.004514 + f-3 : 0.001802 + g0 : 0.000310 g : 0.002505 + g+1 : 0.000250 + g-1 : 0.000523 + g+2 : 0.000344 + g-2 : 0.000229 + g+3 : 0.000335 + g-3 : 0.000145 + g+4 : 0.000195 + g-4 : 0.000174 + + 7 C s : 2.606088 s : 2.606088 + pz : 0.962768 p : 2.710949 + px : 0.805880 + py : 0.942302 + dz2 : 0.132452 d : 0.515629 + dxz : 0.059286 + dyz : 0.120531 + dx2y2 : 0.098318 + dxy : 0.105043 + f0 : 0.005892 f : 0.048348 + f+1 : 0.003180 + f-1 : 0.012516 + f+2 : 0.007332 + f-2 : 0.008498 + f+3 : 0.005231 + f-3 : 0.005700 + g0 : 0.000170 g : 0.002411 + g+1 : 0.000164 + g-1 : 0.000358 + g+2 : 0.000298 + g-2 : 0.000224 + g+3 : 0.000385 + g-3 : 0.000223 + g+4 : 0.000355 + g-4 : 0.000235 + + 8 C s : 2.538029 s : 2.538029 + pz : 0.902505 p : 2.726343 + px : 0.911824 + py : 0.912014 + dz2 : 0.090258 d : 0.540680 + dxz : 0.113572 + dyz : 0.120109 + dx2y2 : 0.079160 + dxy : 0.137581 + f0 : 0.006922 f : 0.052985 + f+1 : 0.007224 + f-1 : 0.008635 + f+2 : 0.006025 + f-2 : 0.008955 + f+3 : 0.006434 + f-3 : 0.008791 + g0 : 0.000147 g : 0.001463 + g+1 : 0.000197 + g-1 : 0.000085 + g+2 : 0.000136 + g-2 : 0.000228 + g+3 : 0.000168 + g-3 : 0.000163 + g+4 : 0.000229 + g-4 : 0.000110 + + 9 C s : 2.625587 s : 2.625587 + pz : 0.860609 p : 2.760663 + px : 0.932915 + py : 0.967139 + dz2 : 0.024027 d : 0.336040 + dxz : 0.035092 + dyz : 0.085238 + dx2y2 : 0.101119 + dxy : 0.090564 + f0 : 0.003875 f : 0.030983 + f+1 : 0.002238 + f-1 : 0.002401 + f+2 : 0.004131 + f-2 : 0.003991 + f+3 : 0.004894 + f-3 : 0.009454 + g0 : 0.000188 g : 0.001760 + g+1 : 0.000126 + g-1 : 0.000172 + g+2 : 0.000184 + g-2 : 0.000124 + g+3 : 0.000297 + g-3 : 0.000084 + g+4 : 0.000357 + g-4 : 0.000228 + + 10 H s : 0.797830 s : 0.797830 + pz : 0.083816 p : 0.230386 + px : 0.064528 + py : 0.082042 + dz2 : 0.012913 d : 0.058957 + dxz : 0.010270 + dyz : 0.012306 + dx2y2 : 0.013308 + dxy : 0.010160 + f0 : 0.000139 f : 0.001602 + f+1 : 0.000136 + f-1 : 0.000338 + f+2 : 0.000345 + f-2 : 0.000269 + f+3 : 0.000154 + f-3 : 0.000221 + + 11 H s : 0.766507 s : 0.766507 + pz : 0.074879 p : 0.232659 + px : 0.058660 + py : 0.099120 + dz2 : 0.012176 d : 0.061989 + dxz : 0.007579 + dyz : 0.015455 + dx2y2 : 0.011273 + dxy : 0.015505 + f0 : 0.000087 f : 0.001632 + f+1 : 0.000032 + f-1 : 0.000484 + f+2 : 0.000254 + f-2 : 0.000322 + f+3 : 0.000264 + f-3 : 0.000188 + + 12 H s : 0.767310 s : 0.767310 + pz : 0.081990 p : 0.234579 + px : 0.065220 + py : 0.087369 + dz2 : 0.015713 d : 0.062545 + dxz : 0.011320 + dyz : 0.012774 + dx2y2 : 0.012404 + dxy : 0.010334 + f0 : 0.000160 f : 0.001663 + f+1 : 0.000131 + f-1 : 0.000439 + f+2 : 0.000317 + f-2 : 0.000305 + f+3 : 0.000133 + f-3 : 0.000177 + + 13 H s : 0.759480 s : 0.759480 + pz : 0.072528 p : 0.230629 + px : 0.058125 + py : 0.099976 + dz2 : 0.011084 d : 0.062124 + dxz : 0.006893 + dyz : 0.016425 + dx2y2 : 0.012070 + dxy : 0.015653 + f0 : 0.000088 f : 0.001655 + f+1 : 0.000037 + f-1 : 0.000461 + f+2 : 0.000272 + f-2 : 0.000303 + f+3 : 0.000283 + f-3 : 0.000212 + + 14 H s : 0.768539 s : 0.768539 + pz : 0.085625 p : 0.230720 + px : 0.061749 + py : 0.083347 + dz2 : 0.016676 d : 0.062241 + dxz : 0.012360 + dyz : 0.012270 + dx2y2 : 0.011589 + dxy : 0.009344 + f0 : 0.000196 f : 0.001647 + f+1 : 0.000164 + f-1 : 0.000404 + f+2 : 0.000332 + f-2 : 0.000280 + f+3 : 0.000128 + f-3 : 0.000144 + + 15 H s : 0.762494 s : 0.762494 + pz : 0.069626 p : 0.229118 + px : 0.059534 + py : 0.099958 + dz2 : 0.010612 d : 0.063899 + dxz : 0.006875 + dyz : 0.016516 + dx2y2 : 0.012807 + dxy : 0.017089 + f0 : 0.000093 f : 0.001701 + f+1 : 0.000041 + f-1 : 0.000436 + f+2 : 0.000269 + f-2 : 0.000292 + f+3 : 0.000325 + f-3 : 0.000246 + + 16 H s : 0.795187 s : 0.795187 + pz : 0.107273 p : 0.231644 + px : 0.066202 + py : 0.058169 + dz2 : 0.018388 d : 0.059205 + dxz : 0.017328 + dyz : 0.018857 + dx2y2 : 0.002414 + dxy : 0.002218 + f0 : 0.000499 f : 0.001640 + f+1 : 0.000385 + f-1 : 0.000466 + f+2 : 0.000143 + f-2 : 0.000133 + f+3 : 0.000008 + f-3 : 0.000006 + + 17 H s : 0.798601 s : 0.798601 + pz : 0.078412 p : 0.228788 + px : 0.067194 + py : 0.083181 + dz2 : 0.016301 d : 0.058851 + dxz : 0.009165 + dyz : 0.012237 + dx2y2 : 0.010692 + dxy : 0.010458 + f0 : 0.000216 f : 0.001629 + f+1 : 0.000124 + f-1 : 0.000395 + f+2 : 0.000305 + f-2 : 0.000279 + f+3 : 0.000126 + f-3 : 0.000185 + + 18 H s : 0.799349 s : 0.799349 + pz : 0.057628 p : 0.229520 + px : 0.077661 + py : 0.094231 + dz2 : 0.007854 d : 0.058913 + dxz : 0.006423 + dyz : 0.014007 + dx2y2 : 0.016902 + dxy : 0.013728 + f0 : 0.000137 f : 0.001633 + f+1 : 0.000109 + f-1 : 0.000282 + f+2 : 0.000146 + f-2 : 0.000272 + f+3 : 0.000234 + f-3 : 0.000454 + + 19 H s : 0.800946 s : 0.800946 + pz : 0.106465 p : 0.231447 + px : 0.070680 + py : 0.054302 + dz2 : 0.018216 d : 0.058792 + dxz : 0.017168 + dyz : 0.018855 + dx2y2 : 0.001935 + dxy : 0.002618 + f0 : 0.000488 f : 0.001634 + f+1 : 0.000394 + f-1 : 0.000451 + f+2 : 0.000119 + f-2 : 0.000166 + f+3 : 0.000006 + f-3 : 0.000009 + + 20 H s : 0.759565 s : 0.759565 + pz : 0.065464 p : 0.230992 + px : 0.084897 + py : 0.080631 + dz2 : 0.007867 d : 0.061592 + dxz : 0.012645 + dyz : 0.009222 + dx2y2 : 0.019205 + dxy : 0.012652 + f0 : 0.000118 f : 0.001617 + f+1 : 0.000219 + f-1 : 0.000143 + f+2 : 0.000184 + f-2 : 0.000275 + f+3 : 0.000349 + f-3 : 0.000330 + + 21 H s : 0.766956 s : 0.766956 + pz : 0.087280 p : 0.230771 + px : 0.071762 + py : 0.071730 + dz2 : 0.017967 d : 0.062248 + dxz : 0.013381 + dyz : 0.012904 + dx2y2 : 0.009571 + dxy : 0.008426 + f0 : 0.000294 f : 0.001663 + f+1 : 0.000243 + f-1 : 0.000296 + f+2 : 0.000375 + f-2 : 0.000261 + f+3 : 0.000121 + f-3 : 0.000073 + + 22 H s : 0.811285 s : 0.811285 + pz : 0.085810 p : 0.238708 + px : 0.069970 + py : 0.082929 + dz2 : 0.013240 d : 0.058198 + dxz : 0.009051 + dyz : 0.012260 + dx2y2 : 0.013385 + dxy : 0.010261 + f0 : 0.000130 f : 0.001584 + f+1 : 0.000111 + f-1 : 0.000369 + f+2 : 0.000330 + f-2 : 0.000259 + f+3 : 0.000158 + f-3 : 0.000226 + + 23 H s : 0.814674 s : 0.814674 + pz : 0.076066 p : 0.238062 + px : 0.102949 + py : 0.059047 + dz2 : 0.009360 d : 0.057812 + dxz : 0.014730 + dyz : 0.004838 + dx2y2 : 0.012484 + dxy : 0.016399 + f0 : 0.000082 f : 0.001590 + f+1 : 0.000401 + f-1 : 0.000030 + f+2 : 0.000238 + f-2 : 0.000244 + f+3 : 0.000288 + f-3 : 0.000308 + + + + ***************************** + * 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 6.1018 6.0000 -0.1018 3.9255 3.9255 0.0000 + 1 C 6.1987 6.0000 -0.1987 3.8898 3.8898 0.0000 + 2 C 6.2317 6.0000 -0.2317 3.7791 3.7791 0.0000 + 3 C 5.9091 6.0000 0.0909 3.5952 3.5952 0.0000 + 4 C 6.2243 6.0000 -0.2243 3.9952 3.9952 0.0000 + 5 C 6.0890 6.0000 -0.0890 3.9656 3.9656 -0.0000 + 6 C 6.1206 6.0000 -0.1206 3.9945 3.9945 -0.0000 + 7 C 6.1143 6.0000 -0.1143 3.9024 3.9024 -0.0000 + 8 C 6.2433 6.0000 -0.2433 3.9710 3.9710 -0.0000 + 9 C 6.2227 6.0000 -0.2227 3.9070 3.9070 0.0000 + 10 H 0.9228 1.0000 0.0772 1.0381 1.0381 0.0000 + 11 H 0.8981 1.0000 0.1019 1.0226 1.0226 0.0000 + 12 H 0.9001 1.0000 0.0999 1.0230 1.0230 -0.0000 + 13 H 0.8384 1.0000 0.1616 1.0097 1.0097 0.0000 + 14 H 0.9162 1.0000 0.0838 1.0436 1.0436 0.0000 + 15 H 0.8395 1.0000 0.1605 0.9624 0.9624 0.0000 + 16 H 0.9101 1.0000 0.0899 1.0357 1.0357 -0.0000 + 17 H 0.9048 1.0000 0.0952 1.0288 1.0288 -0.0000 + 18 H 0.9005 1.0000 0.0995 1.0237 1.0237 -0.0000 + 19 H 0.8996 1.0000 0.1004 1.0223 1.0223 -0.0000 + 20 H 0.9075 1.0000 0.0925 1.0320 1.0320 -0.0000 + 21 H 0.9006 1.0000 0.0994 1.0005 1.0005 -0.0000 + 22 H 0.9090 1.0000 0.0910 1.0412 1.0412 -0.0000 + 23 H 0.8973 1.0000 0.1027 1.0232 1.0232 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0136 B( 0-C , 9-C ) : 1.8533 B( 0-C , 10-H ) : 0.9904 +B( 1-C , 2-C ) : 0.8893 B( 1-C , 11-H ) : 0.9720 B( 1-C , 12-H ) : 0.9740 +B( 2-C , 3-C ) : 0.8562 B( 2-C , 13-H ) : 0.9761 B( 2-C , 14-H ) : 0.9843 +B( 3-C , 4-C ) : 0.9394 B( 3-C , 8-C ) : 0.9043 B( 3-C , 15-H ) : 0.9707 +B( 4-C , 5-C ) : 1.7899 B( 4-C , 16-H ) : 0.9951 B( 5-C , 6-C ) : 1.1389 +B( 5-C , 17-H ) : 0.9864 B( 6-C , 7-C ) : 1.7684 B( 6-C , 18-H ) : 0.9842 +B( 7-C , 8-C ) : 1.0108 B( 7-C , 19-H ) : 0.9818 B( 8-C , 20-H ) : 0.9716 +B( 8-C , 21-H ) : 0.9782 B( 9-C , 22-H ) : 0.9927 B( 9-C , 23-H ) : 0.9875 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 59 sec + +Total time .... 119.453 sec +Sum of individual times .... 113.612 sec ( 95.1%) + +SCF preparation .... 0.650 sec ( 0.5%) +Fock matrix formation .... 100.612 sec ( 84.2%) + Startup .... 0.396 sec ( 0.4% of F) + Split-RI-J .... 83.401 sec ( 82.9% of F) + XC integration .... 20.721 sec ( 20.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.704 sec ( 13.0% of XC) + Density eval. .... 7.181 sec ( 34.7% of XC) + XC-Functional eval. .... 0.088 sec ( 0.4% of XC) + XC-Potential eval. .... 8.323 sec ( 40.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.360 sec ( 1.1%) +Total Energy calculation .... 0.575 sec ( 0.5%) +Population analysis .... 0.431 sec ( 0.4%) +Orbital Transformation .... 0.984 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.134 sec ( 3.5%) +SOSCF solution .... 4.866 sec ( 4.1%) +Finished LeanSCF after 119.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 209.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.3236, -0.0670, -0.0207) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 6.4 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 5.6 sec) + +Property integrals calculated in 12.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 217.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.068912079597 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.323642 -0.067031 -0.020722 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 33 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 33 +Total number of triplet perturbations ... 77 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 33 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.4585e-17 ( 2.7 sec 33/ 33 done) + +CP-SCF equations solved in 2.7 sec +Response densities calculated in 2.0 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 77 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.4357e-01 ( 40.8 sec 0/ 77 done) + ITERATION 1: ||err||_max = 1.0684e-01 ( 40.1 sec 0/ 77 done) + ITERATION 2: ||err||_max = 3.3908e-02 ( 38.3 sec 0/ 77 done) + ITERATION 3: ||err||_max = 4.9522e-03 ( 43.1 sec 0/ 77 done) + ITERATION 4: ||err||_max = 8.0885e-04 ( 41.1 sec 55/ 77 done) + ITERATION 5: ||err||_max = 1.4311e-04 ( 11.0 sec 75/ 77 done) + ITERATION 6: ||err||_max = 1.6756e-05 ( 1.0 sec 77/ 77 done) + +CP-SCF equations solved in 215.4 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2667.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.323642 -0.067031 -0.020722 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 14 nuclei, 63 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -389.0689120795972826 Eh +Basis : AO + X Y Z +Electronic contribution: -4.291854040 -0.632424366 -0.209181475 +Nuclear contribution : 4.209494532 0.871857256 0.269532260 + ----------------------------------------- +Total Dipole Moment : -0.082359508 0.239432890 0.060350785 + ----------------------------------------- +Magnitude (a.u.) : 0.260294861 +Magnitude (Debye) : 0.661616958 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087666 0.022362 0.021216 +Rotational constants in MHz : 2628.158076 670.396855 636.046100 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.109869 0.217251 -0.092110 +x,y,z [Debye]: 0.279266 0.552207 -0.234126 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 63 + ---- + Number of nuclear pairs to calculate DSO terms: 63 + Number of nuclear pairs to calculate PSO terms: 63 + Number of nuclear pairs to calculate FC terms: 63 + Number of nuclear pairs to calculate SD terms: 63 + Number of nuclear pairs to calculate SD/FC terms: 63 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.8 sec) + +Processing PSO nuclear pairs ... done ( 3.9 sec) +Processing SD/FC nuclear pairs ... done ( 7.2 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5624 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5707 1.2542 1.8525 + -3.2827 -2.6531 -3.2626 + 3.5537 1.1727 1.9600 +Paramagnetic contribution to J (Hz): + 0.7279 -1.4204 -1.2713 + 3.0564 2.3393 3.0932 + -2.9661 -1.3860 -1.7294 +Fermi-contact contribution to J (Hz): + 3.9460 0.0000 0.0000 + 0.0000 3.9460 0.0000 + 0.0000 0.0000 3.9460 +Spin-dipolar contribution to J (Hz): + 0.1106 0.0303 0.0871 + -0.0270 0.1474 -0.1453 + 0.0864 0.0859 0.0479 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3709 0.3308 0.0277 + 0.3308 -0.3236 0.2329 + 0.0277 0.2329 0.6945 + +Total spin-spin coupling tensor J (Hz): + 3.8429 0.1948 0.6960 + 0.0775 3.4560 -0.0818 + 0.7018 0.1055 4.9190 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -1.914 -2.802 3.452 iso= -0.421 + J[10,11](PSO) 1.731 2.406 -2.800 iso= 0.446 + J[10,11](FC) 3.946 3.946 3.946 iso= 3.946 + J[10,11](SD) 0.090 0.089 0.127 iso= 0.102 + J[10,11](SD/FC) -0.497 -0.044 0.541 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 3.357 3.595 5.265 iso= 4.073 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1173 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6759 2.3640 2.6189 + 2.4860 -3.6471 1.8308 + 3.3288 2.0853 -1.5484 +Paramagnetic contribution to J (Hz): + 2.7944 -2.1121 -2.2252 + -2.3772 3.3626 -1.7733 + -3.0027 -1.9439 1.5348 +Fermi-contact contribution to J (Hz): + 12.1155 0.0000 0.0000 + 0.0000 12.1155 0.0000 + 0.0000 0.0000 12.1155 +Spin-dipolar contribution to J (Hz): + -0.0788 0.0126 -0.0776 + -0.0040 -0.0254 -0.0242 + -0.0863 -0.0247 -0.0192 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5939 0.2671 -0.4316 + 0.2671 0.4253 0.1461 + -0.4316 0.1461 0.1686 + +Total spin-spin coupling tensor J (Hz): + 11.5614 0.5316 -0.1155 + 0.3719 12.2309 0.1794 + -0.1918 0.2628 12.2512 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -3.912 -4.515 0.555 iso= -2.624 + J[10,12](PSO) 3.924 4.234 -0.466 iso= 2.564 + J[10,12](FC) 12.115 12.115 12.115 iso= 12.115 + J[10,12](SD) -0.096 0.043 -0.070 iso= -0.041 + J[10,12](SD/FC) -0.757 0.361 0.395 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 11.276 12.238 12.530 iso= 12.014 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2500 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0695 1.8746 1.4364 + 2.6069 -0.4932 0.3385 + -1.9959 -0.7598 -1.7212 +Paramagnetic contribution to J (Hz): + -0.7186 -1.7037 -1.4879 + -2.4568 0.3345 -0.3291 + 1.9298 0.7652 1.5207 +Fermi-contact contribution to J (Hz): + -0.1892 0.0000 0.0000 + 0.0000 -0.1892 0.0000 + 0.0000 0.0000 -0.1892 +Spin-dipolar contribution to J (Hz): + -0.0066 0.0417 0.0290 + -0.0023 -0.0173 0.0272 + -0.0150 0.0016 0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2312 0.1069 0.0745 + 0.1069 0.2171 0.0155 + 0.0745 0.0155 0.0141 + +Total spin-spin coupling tensor J (Hz): + -0.0762 0.3195 0.0520 + 0.2547 -0.1481 0.0520 + -0.0065 0.0225 -0.3754 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 2.681 -1.780 -2.046 iso= -0.382 + J[10,13](PSO) -2.332 1.593 1.875 iso= 0.379 + J[10,13](FC) -0.189 -0.189 -0.189 iso= -0.189 + J[10,13](SD) 0.006 0.004 -0.034 iso= -0.008 + J[10,13](SD/FC) -0.012 0.019 -0.007 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.154 -0.353 -0.401 iso= -0.200 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6228 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7252 1.2787 1.2131 + -2.6027 0.8205 -0.7411 + -3.0138 -0.5522 0.6121 +Paramagnetic contribution to J (Hz): + -2.1370 -1.4664 -1.3973 + 2.3682 -1.0955 0.7749 + 2.8090 0.5933 -0.9291 +Fermi-contact contribution to J (Hz): + -0.2275 0.0000 0.0000 + 0.0000 -0.2275 0.0000 + 0.0000 0.0000 -0.2275 +Spin-dipolar contribution to J (Hz): + 0.0917 -0.0468 -0.0903 + 0.0423 0.0307 0.0536 + 0.0682 0.0233 0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3744 -0.1215 -0.1647 + -0.1215 -0.1476 -0.1302 + -0.1647 -0.1302 -0.2268 + +Total spin-spin coupling tensor J (Hz): + 0.8268 -0.3561 -0.4390 + -0.3137 -0.6194 -0.0428 + -0.3012 -0.0657 -0.7657 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 1.322 0.521 2.315 iso= 1.386 + J[10,14](PSO) -1.643 -0.569 -1.950 iso= -1.387 + J[10,14](FC) -0.227 -0.227 -0.227 iso= -0.227 + J[10,14](SD) -0.008 0.060 0.076 iso= 0.043 + J[10,14](SD/FC) -0.056 -0.121 0.176 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) -0.613 -0.336 0.390 iso= -0.186 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4158 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3540 0.6238 0.8873 + -1.9749 -0.8515 -0.7838 + 0.9809 0.0009 -0.3967 +Paramagnetic contribution to J (Hz): + -0.2404 -0.6942 -0.8273 + 1.9148 0.7893 0.7734 + -0.9175 -0.0215 0.3378 +Fermi-contact contribution to J (Hz): + 0.0068 0.0000 0.0000 + 0.0000 0.0068 0.0000 + 0.0000 0.0000 0.0068 +Spin-dipolar contribution to J (Hz): + 0.0126 -0.0058 0.0066 + -0.0076 0.0077 0.0045 + -0.0025 0.0022 0.0044 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0284 0.0063 0.0463 + 0.0063 -0.0106 -0.0181 + 0.0463 -0.0181 0.0390 + +Total spin-spin coupling tensor J (Hz): + 0.1046 -0.0700 0.1128 + -0.0614 -0.0584 -0.0240 + 0.1073 -0.0365 -0.0088 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.027 -1.137 1.270 iso= -0.298 + J[10,15](PSO) 0.958 1.059 -1.130 iso= 0.296 + J[10,15](FC) 0.007 0.007 0.007 iso= 0.007 + J[10,15](SD) 0.010 0.000 0.014 iso= 0.008 + J[10,15](SD/FC) -0.017 -0.014 0.030 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) -0.069 -0.085 0.191 iso= 0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.7165 0.9593 0.2743 + 1.6240 -0.4388 3.4103 + 0.6375 3.0918 -3.1329 +Paramagnetic contribution to J (Hz): + 5.1064 -1.2899 -0.6390 + -1.8388 0.4961 -3.3509 + -0.9419 -3.1114 2.6318 +Fermi-contact contribution to J (Hz): + 17.7713 0.0000 0.0000 + 0.0000 17.7713 0.0000 + 0.0000 0.0000 17.7713 +Spin-dipolar contribution to J (Hz): + 0.3419 -0.1471 0.1612 + -0.1633 0.2444 0.0528 + 0.1535 0.0622 0.0871 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2068 1.0879 0.1777 + 1.0879 -0.4494 0.2100 + 0.1777 0.2100 0.6562 + +Total spin-spin coupling tensor J (Hz): + 17.2963 0.6102 -0.0257 + 0.7098 17.6235 0.3223 + 0.0268 0.2526 18.0136 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -5.298 -5.174 1.184 iso= -3.096 + J[10,22](PSO) 5.141 4.871 -1.777 iso= 2.745 + J[10,22](FC) 17.771 17.771 17.771 iso= 17.771 + J[10,22](SD) 0.471 -0.043 0.245 iso= 0.224 + J[10,22](SD/FC) -1.331 0.434 0.897 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) 16.754 17.859 18.320 iso= 17.644 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4549 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8716 -5.1736 -2.8226 + 0.3855 2.3207 2.2719 + 0.1167 -1.1244 -2.1154 +Paramagnetic contribution to J (Hz): + 1.2553 4.6948 2.4881 + -1.3027 -1.7707 -2.2861 + -0.6914 1.3820 1.4130 +Fermi-contact contribution to J (Hz): + 10.4904 0.0000 0.0000 + 0.0000 10.4904 0.0000 + 0.0000 0.0000 10.4904 +Spin-dipolar contribution to J (Hz): + -0.0233 -0.4431 -0.1414 + 0.2454 0.0898 0.2899 + 0.2246 -0.1423 -0.1037 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0996 0.2230 0.0936 + 0.2230 -0.2616 -0.0679 + 0.0936 -0.0679 0.1619 + +Total spin-spin coupling tensor J (Hz): + 9.9504 -0.6990 -0.3824 + -0.4488 10.8686 0.2078 + -0.2565 0.0474 9.8462 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -3.669 -1.612 3.615 iso= -0.555 + J[10,23](PSO) 2.451 1.126 -2.680 iso= 0.299 + J[10,23](FC) 10.490 10.490 10.490 iso= 10.490 + J[10,23](SD) -0.023 -0.169 0.155 iso= -0.012 + J[10,23](SD/FC) 0.249 0.138 -0.387 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 9.499 9.973 11.193 iso= 10.222 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7842 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.8698 4.4742 -1.3238 + 2.8328 7.5191 -3.7769 + 1.3312 6.4809 -7.3953 +Paramagnetic contribution to J (Hz): + 3.8375 -3.3943 1.4706 + -1.8985 -5.0802 3.6559 + -1.0363 -5.9142 6.8532 +Fermi-contact contribution to J (Hz): + -12.8336 0.0000 0.0000 + 0.0000 -12.8336 0.0000 + 0.0000 0.0000 -12.8336 +Spin-dipolar contribution to J (Hz): + -0.2091 0.2948 0.0728 + 0.1008 0.5628 -0.5128 + 0.3200 0.3745 0.8149 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.5907 -1.1023 -1.3030 + -1.1023 -0.8443 0.5158 + -1.3030 0.5158 -2.7464 + +Total spin-spin coupling tensor J (Hz): + -10.4843 0.2725 -1.0835 + -0.0671 -10.6761 -0.1180 + -0.6882 1.4570 -15.3072 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.402 8.205 -7.549 iso= -1.582 + J[11,12](PSO) 4.180 -5.589 7.020 iso= 1.870 + J[11,12](FC) -12.834 -12.834 -12.834 iso= -12.834 + J[11,12](SD) -0.273 0.587 0.855 iso= 0.390 + J[11,12](SD/FC) 4.003 -0.957 -3.045 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -10.326 -10.588 -15.554 iso= -12.156 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0885 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3896 2.1149 -1.7533 + 2.2410 -1.8378 -3.2747 + -1.8583 -3.2013 -1.0012 +Paramagnetic contribution to J (Hz): + 4.3007 -1.8556 1.3991 + -1.9693 1.7315 2.9395 + 1.4917 2.8747 1.2012 +Fermi-contact contribution to J (Hz): + 14.1874 0.0000 0.0000 + 0.0000 14.1874 0.0000 + 0.0000 0.0000 14.1874 +Spin-dipolar contribution to J (Hz): + 0.0401 -0.0334 0.0465 + -0.0201 0.0371 0.0104 + 0.0563 0.0031 -0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3202 0.1517 0.5979 + 0.1517 0.5893 -0.2000 + 0.5979 -0.2000 -0.2694 + +Total spin-spin coupling tensor J (Hz): + 13.8183 0.3776 0.2902 + 0.4033 14.7076 -0.5248 + 0.2877 -0.5235 14.1129 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -4.267 -4.671 1.710 iso= -2.410 + J[11,13](PSO) 4.237 4.358 -1.361 iso= 2.411 + J[11,13](FC) 14.187 14.187 14.187 iso= 14.187 + J[11,13](SD) 0.003 0.061 0.008 iso= 0.024 + J[11,13](SD/FC) -0.805 0.301 0.504 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 13.356 14.236 15.047 iso= 14.213 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3421 0.9074 -0.1989 + -1.0986 -2.6770 2.5898 + -2.4054 -3.2340 4.2916 +Paramagnetic contribution to J (Hz): + 2.0905 -0.8717 -0.1897 + 1.0680 2.2663 -2.5722 + 1.9923 3.2442 -3.6031 +Fermi-contact contribution to J (Hz): + 3.0677 0.0000 0.0000 + 0.0000 3.0677 0.0000 + 0.0000 0.0000 3.0677 +Spin-dipolar contribution to J (Hz): + 0.0303 -0.0174 -0.0622 + 0.0665 0.0857 0.0654 + -0.0868 -0.0242 0.1219 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2565 -0.0143 0.2008 + -0.0143 -0.1573 -0.0733 + 0.2008 -0.0733 0.4137 + +Total spin-spin coupling tensor J (Hz): + 2.5898 0.0040 -0.2500 + 0.0216 2.5853 0.0097 + -0.2992 -0.0873 4.2918 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -2.534 -2.737 4.544 iso= -0.243 + J[11,14](PSO) 2.180 2.329 -3.756 iso= 0.251 + J[11,14](FC) 3.068 3.068 3.068 iso= 3.068 + J[11,14](SD) 0.003 0.093 0.142 iso= 0.079 + J[11,14](SD/FC) -0.170 -0.167 0.337 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 2.546 2.586 4.336 iso= 3.156 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5349 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1010 1.5704 -1.6964 + -3.4089 0.9151 2.0982 + 0.9887 -0.0923 1.4309 +Paramagnetic contribution to J (Hz): + -2.5361 -1.8341 1.4501 + 3.0477 -1.1579 -1.9819 + -1.2015 0.1644 -1.7413 +Fermi-contact contribution to J (Hz): + -0.2388 0.0000 0.0000 + 0.0000 -0.2388 0.0000 + 0.0000 0.0000 -0.2388 +Spin-dipolar contribution to J (Hz): + 0.0404 -0.0843 0.0240 + 0.0572 0.0276 -0.0398 + -0.0605 0.0225 -0.0027 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5335 -0.2741 -0.1755 + -0.2741 -0.2929 0.2376 + -0.1755 0.2376 -0.2407 + +Total spin-spin coupling tensor J (Hz): + 0.9001 -0.6222 -0.3978 + -0.5781 -0.7469 0.3142 + -0.4487 0.3322 -0.7926 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 1.728 0.275 3.445 iso= 1.816 + J[11,15](PSO) -2.073 -0.579 -2.783 iso= -1.812 + J[11,15](FC) -0.239 -0.239 -0.239 iso= -0.239 + J[11,15](SD) -0.009 0.024 0.050 iso= 0.022 + J[11,15](SD/FC) -0.166 -0.431 0.596 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.759 -0.950 1.070 iso= -0.213 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1483 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2845 1.7117 -0.9450 + 0.4258 1.0642 -0.2109 + 2.7042 1.6461 0.0625 +Paramagnetic contribution to J (Hz): + -1.0206 -1.5457 1.1053 + -0.2724 -1.2168 0.2644 + -2.5168 -1.5844 -0.2057 +Fermi-contact contribution to J (Hz): + -0.0182 0.0000 0.0000 + 0.0000 -0.0182 0.0000 + 0.0000 0.0000 -0.0182 +Spin-dipolar contribution to J (Hz): + 0.0241 0.0435 0.0377 + 0.0265 0.0045 0.0083 + -0.0001 -0.0192 0.0291 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0060 0.1279 0.0790 + 0.1279 0.0213 0.0954 + 0.0790 0.0954 -0.0272 + +Total spin-spin coupling tensor J (Hz): + 0.2757 0.3374 0.2770 + 0.3079 -0.1451 0.1571 + 0.2663 0.1379 -0.1596 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -0.423 0.176 2.658 iso= 0.804 + J[11,16](PSO) 0.222 -0.360 -2.305 iso= -0.814 + J[11,16](FC) -0.018 -0.018 -0.018 iso= -0.018 + J[11,16](SD) 0.021 -0.019 0.056 iso= 0.019 + J[11,16](SD/FC) -0.088 -0.097 0.186 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.288 -0.318 0.577 iso= -0.010 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8043 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5548 0.7383 -1.3232 + -1.2202 -1.4041 0.7591 + -0.1933 -0.2888 -0.9111 +Paramagnetic contribution to J (Hz): + -0.4458 -0.7834 1.2541 + 1.2000 1.3323 -0.7410 + 0.1148 0.3268 0.8772 +Fermi-contact contribution to J (Hz): + -0.0183 0.0000 0.0000 + 0.0000 -0.0183 0.0000 + 0.0000 0.0000 -0.0183 +Spin-dipolar contribution to J (Hz): + 0.0043 0.0007 -0.0070 + 0.0020 0.0074 0.0016 + 0.0028 0.0059 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0166 -0.0125 0.0430 + -0.0125 0.0085 0.0397 + 0.0430 0.0397 0.0082 + +Total spin-spin coupling tensor J (Hz): + 0.0785 -0.0568 -0.0330 + -0.0307 -0.0743 0.0594 + -0.0327 0.0837 -0.0345 + + Diagonalized JT*J matrix: + + J[11,20](DSO) -1.124 0.655 -1.291 iso= -0.587 + J[11,20](PSO) 1.071 -0.537 1.231 iso= 0.588 + J[11,20](FC) -0.018 -0.018 -0.018 iso= -0.018 + J[11,20](SD) 0.009 0.008 0.004 iso= 0.007 + J[11,20](SD/FC) 0.053 -0.053 0.000 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.010 0.054 -0.074 iso= -0.010 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6824 0.7872 -0.7529 + -0.9946 -1.2596 0.9206 + -1.6748 -0.6789 0.6860 +Paramagnetic contribution to J (Hz): + 0.7186 -0.8161 0.6331 + 0.9691 1.1667 -0.8997 + 1.5535 0.7122 -0.6618 +Fermi-contact contribution to J (Hz): + 0.0456 0.0000 0.0000 + 0.0000 0.0456 0.0000 + 0.0000 0.0000 0.0456 +Spin-dipolar contribution to J (Hz): + 0.0099 -0.0005 -0.0027 + -0.0002 0.0016 -0.0071 + -0.0020 0.0090 0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0563 0.0082 -0.0046 + 0.0082 -0.0198 -0.0052 + -0.0046 -0.0052 0.0762 + +Total spin-spin coupling tensor J (Hz): + 0.0353 -0.0212 -0.1272 + -0.0174 -0.0655 0.0086 + -0.1279 0.0370 0.1499 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -1.357 -1.261 1.362 iso= -0.419 + J[11,21](PSO) 1.277 1.165 -1.218 iso= 0.408 + J[11,21](FC) 0.046 0.046 0.046 iso= 0.046 + J[11,21](SD) 0.005 0.002 0.008 iso= 0.005 + J[11,21](SD/FC) -0.018 -0.018 0.036 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) -0.047 -0.067 0.234 iso= 0.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5711 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4439 -0.8574 0.6373 + -0.8534 1.6871 -1.7479 + -0.5642 1.0643 -2.3930 +Paramagnetic contribution to J (Hz): + 2.3419 0.6560 -0.6404 + 0.6906 -1.4469 1.7725 + 0.5623 -1.1004 2.1975 +Fermi-contact contribution to J (Hz): + -2.4062 0.0000 0.0000 + 0.0000 -2.4062 0.0000 + 0.0000 0.0000 -2.4062 +Spin-dipolar contribution to J (Hz): + -0.0346 0.0160 -0.0020 + 0.0232 -0.0392 -0.0447 + -0.0540 0.0514 -0.0002 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2387 -0.2324 -0.0526 + -0.2324 0.1320 -0.3738 + -0.0526 -0.3738 -0.3703 + +Total spin-spin coupling tensor J (Hz): + -2.3041 -0.4177 -0.0576 + -0.3721 -2.0732 -0.3939 + -0.1084 -0.3586 -2.9722 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 1.209 -2.199 -2.160 iso= -1.050 + J[11,22](PSO) -0.924 2.021 1.996 iso= 1.031 + J[11,22](FC) -2.406 -2.406 -2.406 iso= -2.406 + J[11,22](SD) -0.061 0.002 -0.016 iso= -0.025 + J[11,22](SD/FC) 0.459 0.123 -0.582 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -1.723 -2.459 -3.168 iso= -2.450 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1647 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4951 -2.5155 1.5528 + -0.5394 -1.0038 -0.9995 + 0.4819 -0.9492 -1.9801 +Paramagnetic contribution to J (Hz): + 1.5269 2.3615 -1.4983 + 0.4213 1.0304 0.9726 + -0.4145 0.8884 1.8918 +Fermi-contact contribution to J (Hz): + -1.8713 0.0000 0.0000 + 0.0000 -1.8713 0.0000 + 0.0000 0.0000 -1.8713 +Spin-dipolar contribution to J (Hz): + 0.0111 -0.0154 0.0246 + -0.0162 0.0092 0.0037 + 0.0237 0.0319 0.0332 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4810 0.1449 -0.1904 + 0.1449 0.4804 0.4275 + -0.1904 0.4275 0.0009 + +Total spin-spin coupling tensor J (Hz): + -2.3094 -0.0245 -0.1113 + 0.0106 -1.3551 0.4043 + -0.0992 0.3986 -1.9256 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -1.917 -2.166 -0.396 iso= -1.493 + J[11,23](PSO) 1.893 2.066 0.491 iso= 1.483 + J[11,23](FC) -1.871 -1.871 -1.871 iso= -1.871 + J[11,23](SD) 0.029 -0.008 0.032 iso= 0.018 + J[11,23](SD/FC) 0.721 -0.115 -0.605 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -1.145 -2.095 -2.349 iso= -1.863 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9436 -1.2137 -2.4003 + 1.1541 -2.2399 -3.1551 + -0.7911 2.7120 4.5759 +Paramagnetic contribution to J (Hz): + 1.7267 1.1777 1.9539 + -1.1353 1.8364 3.1839 + 0.3352 -2.6732 -3.9179 +Fermi-contact contribution to J (Hz): + 4.8506 0.0000 0.0000 + 0.0000 4.8506 0.0000 + 0.0000 0.0000 4.8506 +Spin-dipolar contribution to J (Hz): + 0.0614 0.0852 -0.1097 + -0.0230 0.1067 -0.0339 + -0.0575 0.0800 0.1379 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2207 -0.0009 0.1523 + -0.0009 -0.1574 -0.0946 + 0.1523 -0.0946 0.3781 + +Total spin-spin coupling tensor J (Hz): + 4.4744 0.0483 -0.4038 + -0.0052 4.3963 -0.0996 + -0.3611 0.0241 6.0246 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -2.220 -2.339 4.951 iso= 0.131 + J[12,13](PSO) 1.844 1.942 -4.141 iso= -0.118 + J[12,13](FC) 4.851 4.851 4.851 iso= 4.851 + J[12,13](SD) 0.021 0.115 0.170 iso= 0.102 + J[12,13](SD/FC) -0.119 -0.165 0.284 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 4.377 4.404 6.115 iso= 4.965 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0991 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.7376 0.0960 0.1878 + -0.1132 -1.8673 3.3845 + -0.1582 3.5645 0.3397 +Paramagnetic contribution to J (Hz): + 5.4154 -0.1991 -0.3448 + 0.0057 1.8503 -2.9559 + -0.0212 -3.1510 -0.0088 +Fermi-contact contribution to J (Hz): + 14.5742 0.0000 0.0000 + 0.0000 14.5742 0.0000 + 0.0000 0.0000 14.5742 +Spin-dipolar contribution to J (Hz): + 0.0665 0.0089 0.0400 + 0.0081 0.0227 -0.0224 + 0.0438 -0.0364 -0.0212 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2160 0.2421 0.6386 + 0.2421 0.4493 -0.0864 + 0.6386 -0.0864 -0.2333 + +Total spin-spin coupling tensor J (Hz): + 14.1024 0.1478 0.5217 + 0.1427 15.0293 0.3198 + 0.5031 0.2906 14.6505 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -4.205 -4.525 1.465 iso= -2.422 + J[12,14](PSO) 4.192 4.215 -1.150 iso= 2.419 + J[12,14](FC) 14.574 14.574 14.574 iso= 14.574 + J[12,14](SD) 0.007 0.054 0.007 iso= 0.023 + J[12,14](SD/FC) -0.773 0.338 0.435 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 13.794 14.656 15.332 iso= 14.594 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2143 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6327 -1.4854 -1.3736 + -2.0653 2.2299 2.4547 + 0.6534 -0.5046 -1.4907 +Paramagnetic contribution to J (Hz): + 1.6549 1.2028 1.2745 + 1.7727 -2.1219 -2.3515 + -0.7439 0.6063 1.2860 +Fermi-contact contribution to J (Hz): + -0.2229 0.0000 0.0000 + 0.0000 -0.2229 0.0000 + 0.0000 0.0000 -0.2229 +Spin-dipolar contribution to J (Hz): + 0.0070 -0.0108 -0.0036 + -0.0037 0.0294 0.0215 + 0.0037 0.0019 -0.0231 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2393 0.0834 0.0357 + 0.0834 0.2340 0.0328 + 0.0357 0.0328 0.0053 + +Total spin-spin coupling tensor J (Hz): + -0.4329 -0.2100 -0.0671 + -0.2129 0.1485 0.1575 + -0.0511 0.1364 -0.4454 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 3.123 -1.812 -2.205 iso= -0.298 + J[12,15](PSO) -2.826 1.611 2.035 iso= 0.273 + J[12,15](FC) -0.223 -0.223 -0.223 iso= -0.223 + J[12,15](SD) 0.034 -0.023 0.003 iso= 0.004 + J[12,15](SD/FC) 0.143 -0.028 -0.115 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.251 -0.475 -0.506 iso= -0.243 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5479 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1914 -1.6844 -1.2111 + -0.3397 2.4922 -0.0717 + 3.1641 -1.7280 1.4996 +Paramagnetic contribution to J (Hz): + -1.6314 1.4409 1.5110 + 0.1497 -2.8055 0.0048 + -2.8322 1.6415 -1.7404 +Fermi-contact contribution to J (Hz): + 0.1338 0.0000 0.0000 + 0.0000 0.1338 0.0000 + 0.0000 0.0000 0.1338 +Spin-dipolar contribution to J (Hz): + -0.0002 0.0029 0.0997 + -0.0737 -0.0583 -0.0567 + -0.0436 0.0001 0.0326 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1218 -0.3309 0.3296 + -0.3309 -0.0467 -0.2349 + 0.3296 -0.2349 -0.0753 + +Total spin-spin coupling tensor J (Hz): + 0.8154 -0.5715 0.7293 + -0.5946 -0.2844 -0.3585 + 0.6180 -0.3214 -0.1497 + + Diagonalized JT*J matrix: + + J[12,16](DSO) 1.068 1.429 3.686 iso= 2.061 + J[12,16](PSO) -1.360 -1.790 -3.028 iso= -2.059 + J[12,16](FC) 0.134 0.134 0.134 iso= 0.134 + J[12,16](SD) -0.015 -0.063 0.052 iso= -0.009 + J[12,16](SD/FC) -0.303 -0.271 0.574 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.476 -0.561 1.419 iso= 0.127 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0732 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1209 -0.6071 -0.9070 + 1.5465 -0.1438 -0.5692 + 1.1611 -0.0313 -0.3065 +Paramagnetic contribution to J (Hz): + -0.9534 0.6931 0.9031 + -1.4678 0.0700 0.5691 + -1.1384 0.0468 0.2426 +Fermi-contact contribution to J (Hz): + -0.0129 0.0000 0.0000 + 0.0000 -0.0129 0.0000 + 0.0000 0.0000 -0.0129 +Spin-dipolar contribution to J (Hz): + -0.0033 -0.0200 0.0175 + 0.0283 0.0109 -0.0334 + -0.0233 -0.0166 0.0136 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0809 0.0299 0.0320 + 0.0299 -0.0338 0.0061 + 0.0320 0.0061 -0.0470 + +Total spin-spin coupling tensor J (Hz): + 0.2324 0.0958 0.0456 + 0.1369 -0.1096 -0.0274 + 0.0314 0.0050 -0.1103 + + Diagonalized JT*J matrix: + + J[12,17](DSO) 0.013 -0.575 1.233 iso= 0.224 + J[12,17](PSO) -0.088 0.494 -1.047 iso= -0.214 + J[12,17](FC) -0.013 -0.013 -0.013 iso= -0.013 + J[12,17](SD) 0.036 -0.012 -0.003 iso= 0.007 + J[12,17](SD/FC) -0.048 -0.043 0.091 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.101 -0.149 0.262 iso= 0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7463 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0050 -0.6130 -0.7227 + -0.7836 -0.8093 1.1662 + -1.0724 1.2716 -0.1067 +Paramagnetic contribution to J (Hz): + 2.0002 0.5485 0.6265 + 0.7157 0.7918 -1.1043 + 0.9782 -1.2043 0.1300 +Fermi-contact contribution to J (Hz): + 0.0223 0.0000 0.0000 + 0.0000 0.0223 0.0000 + 0.0000 0.0000 0.0223 +Spin-dipolar contribution to J (Hz): + 0.0049 0.0121 0.0056 + 0.0000 0.0037 0.0055 + -0.0053 0.0030 0.0193 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1803 0.0489 0.0578 + 0.0489 0.0926 -0.0007 + 0.0578 -0.0007 0.0877 + +Total spin-spin coupling tensor J (Hz): + -0.1578 -0.0034 -0.0329 + -0.0190 0.1011 0.0666 + -0.0418 0.0696 0.1525 + + Diagonalized JT*J matrix: + + J[12,21](DSO) -1.736 -2.386 1.201 iso= -0.974 + J[12,21](PSO) 1.671 2.323 -1.073 iso= 0.974 + J[12,21](FC) 0.022 0.022 0.022 iso= 0.022 + J[12,21](SD) 0.006 0.007 0.015 iso= 0.009 + J[12,21](SD/FC) 0.091 -0.116 0.025 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) 0.054 -0.149 0.191 iso= 0.032 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4649 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1851 0.9063 1.2504 + -3.3864 1.7128 -2.6897 + -1.3482 0.4281 1.0308 +Paramagnetic contribution to J (Hz): + -1.9151 -1.5495 -1.1536 + 2.7718 -1.6791 2.4992 + 1.4415 -0.6207 -1.4513 +Fermi-contact contribution to J (Hz): + -0.4669 0.0000 0.0000 + 0.0000 -0.4669 0.0000 + 0.0000 0.0000 -0.4669 +Spin-dipolar contribution to J (Hz): + 0.0866 -0.0826 0.0149 + 0.0105 0.1105 0.0693 + 0.0765 0.0064 0.0422 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2301 -0.4912 -0.0127 + -0.4912 0.0368 -0.2759 + -0.0127 -0.2759 -0.2668 + +Total spin-spin coupling tensor J (Hz): + 0.1198 -1.2170 0.0990 + -1.0953 -0.2859 -0.3971 + 0.1571 -0.4620 -1.1119 + + Diagonalized JT*J matrix: + + J[12,22](DSO) 1.642 3.285 0.002 iso= 1.643 + J[12,22](PSO) -2.021 -2.531 -0.494 iso= -1.682 + J[12,22](FC) -0.467 -0.467 -0.467 iso= -0.467 + J[12,22](SD) -0.008 0.128 0.119 iso= 0.080 + J[12,22](SD/FC) -0.112 0.606 -0.494 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) -0.966 1.021 -1.333 iso= -0.426 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7557 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1433 0.3248 2.3384 + -1.0607 -2.9177 -1.0745 + 1.2011 -0.0543 -1.7310 +Paramagnetic contribution to J (Hz): + -0.0647 -0.4521 -2.2605 + 0.8897 2.7806 0.9637 + -1.1605 -0.0254 1.5724 +Fermi-contact contribution to J (Hz): + -0.0730 0.0000 0.0000 + 0.0000 -0.0730 0.0000 + 0.0000 0.0000 -0.0730 +Spin-dipolar contribution to J (Hz): + -0.0043 -0.0566 -0.0382 + 0.0501 0.0183 0.0408 + 0.0192 -0.0265 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1682 0.1457 -0.2617 + 0.1457 0.0565 -0.0744 + -0.2617 -0.0744 0.1118 + +Total spin-spin coupling tensor J (Hz): + -0.1669 -0.0382 -0.2219 + 0.0248 -0.1354 -0.1444 + -0.2019 -0.1805 -0.1156 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -2.350 -1.563 -0.593 iso= -1.502 + J[12,23](PSO) 2.236 1.632 0.420 iso= 1.429 + J[12,23](FC) -0.073 -0.073 -0.073 iso= -0.073 + J[12,23](SD) 0.006 0.013 0.000 iso= 0.006 + J[12,23](SD/FC) 0.276 -0.116 -0.160 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) 0.095 -0.107 -0.406 iso= -0.139 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3460 5.4668 -1.3735 + 3.1634 7.3373 -3.2041 + 1.7811 6.9246 -7.0231 +Paramagnetic contribution to J (Hz): + 3.4399 -4.1763 1.5386 + -2.0328 -5.0227 3.1545 + -1.4177 -6.2536 6.5270 +Fermi-contact contribution to J (Hz): + -13.0434 0.0000 0.0000 + 0.0000 -13.0434 0.0000 + 0.0000 0.0000 -13.0434 +Spin-dipolar contribution to J (Hz): + -0.1675 0.3272 0.0485 + 0.1780 0.6038 -0.5328 + 0.3394 0.3492 0.8434 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.4601 -1.4469 -1.1911 + -1.4469 -0.8214 0.6061 + -1.1911 0.6061 -2.6387 + +Total spin-spin coupling tensor J (Hz): + -10.6569 0.1707 -0.9775 + -0.1383 -10.9464 0.0238 + -0.4883 1.6264 -15.3348 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.637 8.903 -7.297 iso= -1.344 + J[13,14](PSO) 4.305 -6.151 6.790 iso= 1.648 + J[13,14](FC) -13.043 -13.043 -13.043 iso= -13.043 + J[13,14](SD) -0.281 0.672 0.888 iso= 0.427 + J[13,14](SD/FC) 4.150 -1.226 -2.924 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -10.506 -10.846 -15.586 iso= -12.313 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3847 -1.1114 0.8527 + -1.6755 0.7552 -3.6675 + 1.0070 -3.1083 -2.4516 +Paramagnetic contribution to J (Hz): + 5.1839 0.8489 -0.6510 + 1.3600 -0.4995 3.3126 + -0.7983 2.7481 2.3646 +Fermi-contact contribution to J (Hz): + 13.0225 0.0000 0.0000 + 0.0000 13.0225 0.0000 + 0.0000 0.0000 13.0225 +Spin-dipolar contribution to J (Hz): + 0.0294 0.0388 -0.0268 + 0.0346 0.0172 0.0264 + -0.0362 0.0163 0.0392 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5980 0.5493 -0.4287 + 0.5493 0.4071 0.0778 + -0.4287 0.0778 0.1908 + +Total spin-spin coupling tensor J (Hz): + 12.2531 0.3255 -0.2538 + 0.2684 13.7024 -0.2507 + -0.2562 -0.2660 13.1655 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -4.141 -4.563 1.623 iso= -2.360 + J[13,15](PSO) 4.143 4.248 -1.342 iso= 2.350 + J[13,15](FC) 13.022 13.022 13.022 iso= 13.022 + J[13,15](SD) 0.005 0.054 0.026 iso= 0.029 + J[13,15](SD/FC) -0.876 0.315 0.562 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 12.153 13.077 13.891 iso= 13.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4992 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6574 -0.8632 0.5876 + -0.1115 -1.9850 -0.1201 + 1.9474 -2.3721 1.9628 +Paramagnetic contribution to J (Hz): + 2.5799 0.8325 -0.4382 + 0.0664 1.7924 0.0471 + -1.7433 2.3352 -1.7593 +Fermi-contact contribution to J (Hz): + -0.1969 0.0000 0.0000 + 0.0000 -0.1969 0.0000 + 0.0000 0.0000 -0.1969 +Spin-dipolar contribution to J (Hz): + 0.0035 -0.0238 -0.0768 + 0.0020 -0.0167 0.0410 + 0.0034 -0.0066 -0.0331 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0512 0.0299 -0.2696 + 0.0299 0.1134 -0.0301 + -0.2696 -0.0301 -0.0621 + +Total spin-spin coupling tensor J (Hz): + -0.3221 -0.0247 -0.1971 + -0.0132 -0.2928 -0.0622 + -0.0621 -0.0736 -0.0885 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -0.224 -1.513 -0.943 iso= -0.893 + J[13,16](PSO) 0.195 1.385 1.033 iso= 0.871 + J[13,16](FC) -0.197 -0.197 -0.197 iso= -0.197 + J[13,16](SD) 0.002 -0.009 -0.039 iso= -0.015 + J[13,16](SD/FC) 0.195 0.052 -0.246 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.029 -0.282 -0.393 iso= -0.234 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0324 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2776 -0.7038 1.4307 + 1.4992 -1.4761 1.3916 + 1.6705 -0.3154 0.1737 +Paramagnetic contribution to J (Hz): + 0.3294 0.7446 -1.3309 + -1.4294 1.4096 -1.3019 + -1.5367 0.3645 -0.2129 +Fermi-contact contribution to J (Hz): + 0.2102 0.0000 0.0000 + 0.0000 0.2102 0.0000 + 0.0000 0.0000 0.2102 +Spin-dipolar contribution to J (Hz): + 0.0295 0.0292 -0.0645 + -0.0284 -0.0286 -0.0089 + 0.0363 0.0052 -0.0080 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1384 -0.0287 0.0126 + -0.0287 0.0390 -0.0023 + 0.0126 -0.0023 0.0993 + +Total spin-spin coupling tensor J (Hz): + 0.1531 0.0413 0.0479 + 0.0126 0.1541 0.0784 + 0.1827 0.0519 0.2623 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.653 -1.557 1.630 iso= -0.527 + J[13,17](PSO) 1.539 1.471 -1.484 iso= 0.509 + J[13,17](FC) 0.210 0.210 0.210 iso= 0.210 + J[13,17](SD) 0.018 -0.016 -0.009 iso= -0.002 + J[13,17](SD/FC) -0.031 0.024 0.007 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.083 0.132 0.354 iso= 0.190 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8705 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2348 -0.6212 0.8580 + 2.2205 -0.6434 0.5530 + -0.6560 -0.0414 -0.7239 +Paramagnetic contribution to J (Hz): + -1.0760 0.7072 -0.8349 + -2.0922 0.5852 -0.5612 + 0.6293 0.0193 0.6147 +Fermi-contact contribution to J (Hz): + -0.0572 0.0000 0.0000 + 0.0000 -0.0572 0.0000 + 0.0000 0.0000 -0.0572 +Spin-dipolar contribution to J (Hz): + 0.0051 0.0262 0.0728 + -0.0005 -0.0132 0.0088 + -0.0278 -0.0063 0.0126 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0101 0.0197 -0.0762 + 0.0197 0.0056 0.0221 + -0.0762 0.0221 0.0046 + +Total spin-spin coupling tensor J (Hz): + 0.0966 0.1319 0.0197 + 0.1476 -0.1231 0.0228 + -0.1307 -0.0062 -0.1492 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -0.219 -0.508 0.595 iso= -0.044 + J[13,18](PSO) 0.203 0.451 -0.531 iso= 0.041 + J[13,18](FC) -0.057 -0.057 -0.057 iso= -0.057 + J[13,18](SD) -0.008 -0.011 0.024 iso= 0.002 + J[13,18](SD/FC) 0.066 0.013 -0.079 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.015 -0.112 -0.048 iso= -0.059 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6033 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0164 -1.4185 0.3815 + 0.0275 -0.5604 0.0065 + -2.6811 1.1533 -0.3571 +Paramagnetic contribution to J (Hz): + -0.8363 1.3704 -0.4929 + -0.0611 0.4088 0.0107 + 2.5117 -1.1246 0.3070 +Fermi-contact contribution to J (Hz): + 0.1980 0.0000 0.0000 + 0.0000 0.1980 0.0000 + 0.0000 0.0000 0.1980 +Spin-dipolar contribution to J (Hz): + -0.0460 -0.0476 0.0736 + 0.0034 -0.0312 -0.0398 + 0.0004 -0.0089 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1107 0.0144 -0.0041 + 0.0144 0.0112 0.0197 + -0.0041 0.0197 0.0995 + +Total spin-spin coupling tensor J (Hz): + 0.2213 -0.0812 -0.0419 + -0.0158 0.0264 -0.0028 + -0.1730 0.0395 0.2503 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -0.792 -0.973 1.863 iso= 0.033 + J[13,19](PSO) 0.652 0.867 -1.639 iso= -0.040 + J[13,19](FC) 0.198 0.198 0.198 iso= 0.198 + J[13,19](SD) -0.050 0.036 -0.060 iso= -0.025 + J[13,19](SD/FC) 0.009 0.007 -0.017 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) 0.018 0.135 0.345 iso= 0.166 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8600 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9591 -2.7626 1.2030 + -2.1448 -0.6027 -0.8201 + 0.4024 -0.2232 -2.9140 +Paramagnetic contribution to J (Hz): + 1.0831 2.5353 -1.1874 + 1.9460 0.5885 0.8290 + -0.3854 0.2290 2.7482 +Fermi-contact contribution to J (Hz): + -0.8807 0.0000 0.0000 + 0.0000 -0.8807 0.0000 + 0.0000 0.0000 -0.8807 +Spin-dipolar contribution to J (Hz): + -0.0086 0.0062 -0.0288 + 0.0199 0.0033 0.0000 + 0.0135 -0.0202 0.0071 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0743 0.1734 -0.0485 + 0.1734 -0.0660 0.1582 + -0.0485 0.1582 0.1404 + +Total spin-spin coupling tensor J (Hz): + -0.8395 -0.0477 -0.0617 + -0.0055 -0.9575 0.1672 + -0.0180 0.1438 -0.8989 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -1.368 -2.163 -0.945 iso= -1.492 + J[13,20](PSO) 1.422 2.130 0.868 iso= 1.473 + J[13,20](FC) -0.881 -0.881 -0.881 iso= -0.881 + J[13,20](SD) -0.007 -0.005 0.014 iso= 0.001 + J[13,20](SD/FC) 0.088 0.055 -0.143 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) -0.746 -0.864 -1.087 iso= -0.899 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9641 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0877 -1.4148 0.9229 + -1.8285 2.7700 -0.6205 + -1.8037 2.9237 -0.9809 +Paramagnetic contribution to J (Hz): + 1.0912 1.0579 -1.0642 + 1.4914 -2.6361 0.7755 + 1.6448 -2.7563 0.7662 +Fermi-contact contribution to J (Hz): + -0.3892 0.0000 0.0000 + 0.0000 -0.3892 0.0000 + 0.0000 0.0000 -0.3892 +Spin-dipolar contribution to J (Hz): + 0.0007 -0.0221 -0.0272 + -0.0138 0.0478 0.0155 + -0.0076 0.0282 0.0060 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2060 0.0594 0.0284 + 0.0594 0.2612 0.1297 + 0.0284 0.1297 -0.0551 + +Total spin-spin coupling tensor J (Hz): + -0.5910 -0.3196 -0.1401 + -0.2916 0.0537 0.3002 + -0.1381 0.3253 -0.6530 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 3.600 -1.617 -1.281 iso= 0.234 + J[13,21](PSO) -3.164 1.381 1.004 iso= -0.260 + J[13,21](FC) -0.389 -0.389 -0.389 iso= -0.389 + J[13,21](SD) 0.065 -0.002 -0.009 iso= 0.018 + J[13,21](SD/FC) 0.184 -0.082 -0.102 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) 0.296 -0.709 -0.778 iso= -0.397 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7562 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0680 0.9173 -0.8841 + -1.6803 -0.3584 1.4722 + -1.1876 -0.1430 0.9580 +Paramagnetic contribution to J (Hz): + -0.0033 -1.0402 0.7457 + 1.5458 0.2944 -1.3922 + 1.0746 0.2473 -0.9788 +Fermi-contact contribution to J (Hz): + 0.1324 0.0000 0.0000 + 0.0000 0.1324 0.0000 + 0.0000 0.0000 0.1324 +Spin-dipolar contribution to J (Hz): + 0.0210 0.0124 0.0040 + -0.0336 0.0272 -0.0055 + -0.0303 -0.0252 -0.0166 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0287 0.0435 -0.0793 + 0.0435 -0.0501 0.0285 + -0.0793 0.0285 0.0788 + +Total spin-spin coupling tensor J (Hz): + 0.1894 -0.0670 -0.2138 + -0.1247 0.0455 0.1030 + -0.2227 0.1076 0.1738 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -0.502 -0.589 1.758 iso= 0.223 + J[13,22](PSO) 0.369 0.481 -1.538 iso= -0.229 + J[13,22](FC) 0.132 0.132 0.132 iso= 0.132 + J[13,22](SD) 0.002 0.013 0.016 iso= 0.011 + J[13,22](SD/FC) -0.008 -0.072 0.080 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) -0.006 -0.034 0.449 iso= 0.136 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3957 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8722 0.5916 -1.2927 + -0.7584 -1.2776 0.5385 + 0.4894 -0.1739 -1.1188 +Paramagnetic contribution to J (Hz): + -0.7541 -0.6637 1.2426 + 0.6895 1.2085 -0.5235 + -0.4982 0.1923 1.0568 +Fermi-contact contribution to J (Hz): + 0.2033 0.0000 0.0000 + 0.0000 0.2033 0.0000 + 0.0000 0.0000 0.2033 +Spin-dipolar contribution to J (Hz): + 0.0037 -0.0072 -0.0103 + 0.0156 0.0405 0.0243 + -0.0249 0.0302 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0388 0.0689 0.0455 + 0.0689 -0.0258 -0.0376 + 0.0455 -0.0376 -0.0130 + +Total spin-spin coupling tensor J (Hz): + 0.3638 -0.0105 -0.0149 + 0.0156 0.1489 0.0017 + 0.0117 0.0110 0.1330 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -1.267 -1.156 0.899 iso= -0.508 + J[13,23](PSO) 1.194 1.095 -0.777 iso= 0.504 + J[13,23](FC) 0.203 0.203 0.203 iso= 0.203 + J[13,23](SD) -0.009 0.053 0.005 iso= 0.016 + J[13,23](SD/FC) 0.010 -0.044 0.034 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 0.131 0.151 0.364 iso= 0.215 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4837 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4568 1.0840 2.1260 + -3.6471 -1.8762 -4.3440 + 3.2434 0.7667 2.6736 +Paramagnetic contribution to J (Hz): + 0.5475 -1.2943 -1.5628 + 3.3534 1.6027 4.0319 + -2.6608 -1.0505 -2.4374 +Fermi-contact contribution to J (Hz): + 4.0870 0.0000 0.0000 + 0.0000 4.0870 0.0000 + 0.0000 0.0000 4.0870 +Spin-dipolar contribution to J (Hz): + 0.1009 -0.0550 0.0737 + 0.0239 0.1247 -0.0740 + 0.1150 0.0162 0.0648 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2830 0.0229 0.1268 + 0.0229 -0.1692 -0.0970 + 0.1268 -0.0970 0.4522 + +Total spin-spin coupling tensor J (Hz): + 3.9956 -0.2424 0.7637 + -0.2468 3.7690 -0.4831 + 0.8244 -0.3645 4.8402 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -1.968 -2.603 4.911 iso= 0.114 + J[14,15](PSO) 1.591 2.200 -4.078 iso= -0.096 + J[14,15](FC) 4.087 4.087 4.087 iso= 4.087 + J[14,15](SD) 0.006 0.112 0.173 iso= 0.097 + J[14,15](SD/FC) -0.198 -0.168 0.366 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 3.518 3.628 5.459 iso= 4.202 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0509 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6077 0.6464 0.9294 + 0.3613 -2.3184 0.4367 + 2.3664 1.7232 0.5354 +Paramagnetic contribution to J (Hz): + 2.5674 -0.5853 -0.7571 + -0.3049 2.2169 -0.3698 + -2.2163 -1.6467 -0.4183 +Fermi-contact contribution to J (Hz): + -0.1107 0.0000 0.0000 + 0.0000 -0.1107 0.0000 + 0.0000 0.0000 -0.1107 +Spin-dipolar contribution to J (Hz): + 0.0017 0.0143 -0.0468 + -0.0038 0.0118 -0.0422 + 0.0144 0.0583 -0.0113 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0218 -0.0715 -0.1756 + -0.0715 0.1458 -0.0520 + -0.1756 -0.0520 -0.1240 + +Total spin-spin coupling tensor J (Hz): + -0.1711 0.0039 -0.0501 + -0.0190 -0.0545 -0.0274 + -0.0111 0.0828 -0.1290 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -0.974 -2.946 -0.471 iso= -1.464 + J[14,16](PSO) 0.954 2.822 0.590 iso= 1.455 + J[14,16](FC) -0.111 -0.111 -0.111 iso= -0.111 + J[14,16](SD) 0.013 0.010 -0.021 iso= 0.001 + J[14,16](SD/FC) 0.068 0.104 -0.172 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.049 -0.121 -0.184 iso= -0.118 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1946 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7317 1.0083 0.7322 + 0.5313 -0.6821 0.1280 + -2.1838 -0.9759 -1.2199 +Paramagnetic contribution to J (Hz): + -0.6109 -0.9178 -0.7988 + -0.4751 0.6013 -0.1395 + 2.0863 0.9468 1.1657 +Fermi-contact contribution to J (Hz): + -0.0222 0.0000 0.0000 + 0.0000 -0.0222 0.0000 + 0.0000 0.0000 -0.0222 +Spin-dipolar contribution to J (Hz): + -0.0220 0.0163 0.0447 + -0.0057 -0.0235 0.0261 + -0.0152 -0.0307 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0920 0.0066 0.0325 + 0.0066 0.0914 0.0146 + 0.0325 0.0146 0.0006 + +Total spin-spin coupling tensor J (Hz): + -0.0155 0.1134 0.0106 + 0.0572 -0.0352 0.0293 + -0.0802 -0.0452 -0.0752 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 0.456 -0.938 -0.689 iso= -0.390 + J[14,19](PSO) -0.350 0.858 0.649 iso= 0.385 + J[14,19](FC) -0.022 -0.022 -0.022 iso= -0.022 + J[14,19](SD) -0.020 -0.016 -0.009 iso= -0.015 + J[14,19](SD/FC) -0.063 -0.001 0.064 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) 0.000 -0.119 -0.007 iso= -0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6536 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3679 0.7612 1.7595 + -2.3013 -2.2605 -0.8570 + 0.5736 -0.1258 -2.0317 +Paramagnetic contribution to J (Hz): + -1.0847 -0.8826 -1.7144 + 2.2117 2.1103 0.8394 + -0.5305 0.1008 1.8570 +Fermi-contact contribution to J (Hz): + -0.4434 0.0000 0.0000 + 0.0000 -0.4434 0.0000 + 0.0000 0.0000 -0.4434 +Spin-dipolar contribution to J (Hz): + -0.0175 0.0146 -0.0107 + -0.0012 0.0083 -0.0075 + 0.0086 -0.0055 -0.0224 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1534 -0.0924 -0.1288 + -0.0924 0.1236 -0.1739 + -0.1288 -0.1739 0.0299 + +Total spin-spin coupling tensor J (Hz): + -0.3312 -0.1991 -0.0944 + -0.1832 -0.4618 -0.1991 + -0.0772 -0.2044 -0.6107 + + Diagonalized JT*J matrix: + + J[14,20](DSO) 0.956 -2.017 -1.864 iso= -0.975 + J[14,20](PSO) -0.741 1.910 1.713 iso= 0.961 + J[14,20](FC) -0.443 -0.443 -0.443 iso= -0.443 + J[14,20](SD) -0.013 -0.005 -0.014 iso= -0.011 + J[14,20](SD/FC) 0.054 0.158 -0.212 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.187 -0.396 -0.820 iso= -0.468 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4089 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3589 1.1500 1.4221 + -2.6546 1.6438 -0.8382 + -3.5472 -0.5852 1.1556 +Paramagnetic contribution to J (Hz): + -2.6816 -1.4113 -1.7181 + 2.3023 -1.9660 0.9234 + 3.1773 0.6901 -1.4883 +Fermi-contact contribution to J (Hz): + -0.2676 0.0000 0.0000 + 0.0000 -0.2676 0.0000 + 0.0000 0.0000 -0.2676 +Spin-dipolar contribution to J (Hz): + 0.0571 -0.0677 -0.1046 + 0.0613 0.0026 0.0210 + 0.0856 0.0220 0.0113 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6015 -0.2914 -0.4462 + -0.2914 -0.2304 -0.1159 + -0.4462 -0.1159 -0.3711 + +Total spin-spin coupling tensor J (Hz): + 1.0684 -0.6204 -0.8468 + -0.5824 -0.8176 -0.0097 + -0.7305 0.0109 -0.9600 + + Diagonalized JT*J matrix: + + J[14,21](DSO) 2.126 0.560 3.472 iso= 2.053 + J[14,21](PSO) -2.540 -0.844 -2.751 iso= -2.045 + J[14,21](FC) -0.268 -0.268 -0.268 iso= -0.268 + J[14,21](SD) -0.013 0.030 0.054 iso= 0.024 + J[14,21](SD/FC) -0.166 -0.513 0.680 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) -0.862 -1.035 1.187 iso= -0.236 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5060 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1278 -0.5720 -0.8017 + -0.6991 0.0276 1.6063 + -0.4730 0.9987 -0.8264 +Paramagnetic contribution to J (Hz): + 2.1128 0.4823 0.7435 + 0.6194 0.0224 -1.5209 + 0.4269 -0.9164 0.7957 +Fermi-contact contribution to J (Hz): + 0.0416 0.0000 0.0000 + 0.0000 0.0416 0.0000 + 0.0000 0.0000 0.0416 +Spin-dipolar contribution to J (Hz): + -0.0226 -0.0029 -0.0134 + 0.0191 -0.0145 0.0070 + 0.0511 -0.0040 0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1377 0.1001 -0.0006 + 0.1001 0.0509 0.0491 + -0.0006 0.0491 0.0868 + +Total spin-spin coupling tensor J (Hz): + -0.1337 0.0075 -0.0722 + 0.0394 0.1281 0.1415 + 0.0044 0.1274 0.1092 + + Diagonalized JT*J matrix: + + J[14,22](DSO) -1.766 -1.285 0.125 iso= -0.976 + J[14,22](PSO) 1.686 1.341 -0.096 iso= 0.977 + J[14,22](FC) 0.042 0.042 0.042 iso= 0.042 + J[14,22](SD) -0.012 -0.024 0.010 iso= -0.009 + J[14,22](SD/FC) 0.045 -0.180 0.135 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) -0.005 -0.107 0.215 iso= 0.035 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6557 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3803 -1.6078 -1.3789 + -0.4374 -0.3453 0.7619 + 0.3456 -0.2303 -1.3102 +Paramagnetic contribution to J (Hz): + 0.4526 1.5063 1.3551 + 0.3604 0.3497 -0.7335 + -0.3808 0.2582 1.2449 +Fermi-contact contribution to J (Hz): + 0.0297 0.0000 0.0000 + 0.0000 0.0297 0.0000 + 0.0000 0.0000 0.0297 +Spin-dipolar contribution to J (Hz): + -0.0119 0.0320 0.0141 + 0.0051 -0.0178 -0.0032 + -0.0083 -0.0337 -0.0345 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0144 0.0044 0.0013 + 0.0044 0.0111 -0.0124 + 0.0013 -0.0124 0.0033 + +Total spin-spin coupling tensor J (Hz): + 0.0759 -0.0650 -0.0084 + -0.0676 0.0274 0.0128 + -0.0422 -0.0181 -0.0667 + + Diagonalized JT*J matrix: + + J[14,23](DSO) -1.235 -1.310 0.509 iso= -0.679 + J[14,23](PSO) 1.168 1.256 -0.377 iso= 0.682 + J[14,23](FC) 0.030 0.030 0.030 iso= 0.030 + J[14,23](SD) 0.004 -0.039 -0.029 iso= -0.021 + J[14,23](SD/FC) 0.016 -0.004 -0.012 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) -0.017 -0.067 0.121 iso= 0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4836 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1868 -0.0748 -0.3670 + 0.5150 1.9985 -0.1045 + 1.8324 6.8339 -0.0721 +Paramagnetic contribution to J (Hz): + 0.8164 0.3150 0.5082 + -0.3164 -1.6699 0.6713 + -1.6676 -6.1982 0.2245 +Fermi-contact contribution to J (Hz): + 6.5079 0.0000 0.0000 + 0.0000 6.5079 0.0000 + 0.0000 0.0000 6.5079 +Spin-dipolar contribution to J (Hz): + 0.0880 0.0455 -0.0133 + 0.1723 0.2627 -0.0707 + -0.0178 0.1053 0.2568 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0320 -0.3802 -0.2439 + -0.3802 -0.1730 0.2706 + -0.2439 0.2706 0.2052 + +Total spin-spin coupling tensor J (Hz): + 6.1935 -0.0944 -0.1161 + -0.0093 6.9262 0.7667 + -0.0969 1.0116 7.1223 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -1.890 -1.477 4.107 iso= 0.247 + J[15,16](PSO) 1.492 1.193 -3.314 iso= -0.210 + J[15,16](FC) 6.508 6.508 6.508 iso= 6.508 + J[15,16](SD) 0.148 0.192 0.268 iso= 0.203 + J[15,16](SD/FC) -0.142 -0.215 0.357 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 6.115 6.201 7.926 iso= 6.747 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2590 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1053 1.8566 -0.2051 + 1.1973 0.3592 -0.4077 + 0.8364 1.7132 -2.9624 +Paramagnetic contribution to J (Hz): + 2.0728 -1.7510 0.2169 + -1.0809 -0.2475 0.4629 + -0.7947 -1.6582 2.8602 +Fermi-contact contribution to J (Hz): + -0.5512 0.0000 0.0000 + 0.0000 -0.5512 0.0000 + 0.0000 0.0000 -0.5512 +Spin-dipolar contribution to J (Hz): + 0.0079 0.0134 0.0101 + 0.0084 0.0267 0.0415 + -0.0354 0.0019 0.0564 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0965 -0.1143 -0.1375 + -0.1143 -0.1338 -0.1891 + -0.1375 -0.1891 0.0372 + +Total spin-spin coupling tensor J (Hz): + -0.4793 0.0047 -0.1156 + 0.0105 -0.5466 -0.0924 + -0.1312 -0.1322 -0.5599 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -1.890 -2.320 -0.499 iso= -1.569 + J[15,17](PSO) 1.857 2.251 0.577 iso= 1.562 + J[15,17](FC) -0.551 -0.551 -0.551 iso= -0.551 + J[15,17](SD) 0.036 0.000 0.054 iso= 0.030 + J[15,17](SD/FC) 0.189 0.095 -0.284 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -0.358 -0.525 -0.703 iso= -0.529 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9778 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0579 1.6410 -0.7111 + 1.1389 -0.4650 -1.1247 + -0.4014 -0.9760 -2.4681 +Paramagnetic contribution to J (Hz): + 2.0320 -1.5756 0.7013 + -1.0784 0.4816 1.0941 + 0.3842 0.9418 2.3976 +Fermi-contact contribution to J (Hz): + 0.1395 0.0000 0.0000 + 0.0000 0.1395 0.0000 + 0.0000 0.0000 0.1395 +Spin-dipolar contribution to J (Hz): + 0.0017 0.0028 0.0312 + -0.0247 -0.0042 0.0425 + -0.0085 -0.0265 -0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0234 -0.1389 0.0550 + -0.1389 -0.0265 -0.0531 + 0.0550 -0.0531 0.0030 + +Total spin-spin coupling tensor J (Hz): + 0.1388 -0.0707 0.0764 + -0.1030 0.1255 -0.0411 + 0.0292 -0.1138 0.0687 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -2.853 0.158 -2.296 iso= -1.664 + J[15,18](PSO) 2.771 -0.099 2.240 iso= 1.637 + J[15,18](FC) 0.140 0.140 0.140 iso= 0.140 + J[15,18](SD) -0.001 -0.013 0.009 iso= -0.002 + J[15,18](SD/FC) -0.034 -0.137 0.170 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 0.022 0.048 0.262 iso= 0.111 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3804 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0929 1.4215 -1.1770 + 0.3853 -2.1015 -0.7184 + -1.4718 -2.4194 -0.7023 +Paramagnetic contribution to J (Hz): + 2.0825 -1.3292 1.0812 + -0.3227 2.0648 0.6231 + 1.3559 2.2944 0.7707 +Fermi-contact contribution to J (Hz): + 0.8831 0.0000 0.0000 + 0.0000 0.8831 0.0000 + 0.0000 0.0000 0.8831 +Spin-dipolar contribution to J (Hz): + -0.0192 -0.0258 0.0251 + -0.0484 -0.0480 0.0420 + 0.0135 -0.0629 -0.0404 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1076 0.0523 0.3491 + 0.0523 0.0984 0.1815 + 0.3491 0.1815 -0.2060 + +Total spin-spin coupling tensor J (Hz): + 0.9612 0.1188 0.2784 + 0.0665 0.8968 0.1282 + 0.2467 -0.0064 0.7051 + + Diagonalized JT*J matrix: + + J[15,19](DSO) 0.291 -2.329 -2.859 iso= -1.632 + J[15,19](PSO) -0.135 2.269 2.784 iso= 1.639 + J[15,19](FC) 0.883 0.883 0.883 iso= 0.883 + J[15,19](SD) -0.053 -0.016 -0.039 iso= -0.036 + J[15,19](SD/FC) -0.444 0.044 0.400 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 0.542 0.851 1.170 iso= 0.854 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4605 3.5762 -4.1920 + -2.0687 -2.1777 2.1955 + -0.5109 -1.3605 0.2854 +Paramagnetic contribution to J (Hz): + -2.9374 -3.5535 3.5162 + 2.0345 1.7215 -2.1516 + -0.1316 1.3135 -0.3275 +Fermi-contact contribution to J (Hz): + 10.7625 0.0000 0.0000 + 0.0000 10.7625 0.0000 + 0.0000 0.0000 10.7625 +Spin-dipolar contribution to J (Hz): + 0.1602 -0.0196 -0.0994 + -0.1018 0.1480 -0.1540 + -0.0741 0.0249 0.1222 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5373 0.1350 -0.3211 + 0.1350 -0.4608 -0.0225 + -0.3211 -0.0225 -0.0762 + +Total spin-spin coupling tensor J (Hz): + 11.9831 0.1381 -1.0964 + -0.0011 9.9935 -0.1326 + -1.0377 -0.0445 10.7664 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -1.789 -1.368 4.726 iso= 0.523 + J[15,20](PSO) 1.334 0.897 -3.775 iso= -0.514 + J[15,20](FC) 10.762 10.762 10.762 iso= 10.762 + J[15,20](SD) 0.105 0.102 0.224 iso= 0.143 + J[15,20](SD/FC) -0.433 -0.236 0.670 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) 9.979 10.157 12.607 iso= 10.914 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5837 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1858 0.6481 0.2177 + -0.9356 -2.9090 1.9514 + -2.3179 -4.0253 4.0721 +Paramagnetic contribution to J (Hz): + 1.8912 -0.5881 -0.5833 + 0.9230 2.5373 -1.9965 + 1.9517 3.9121 -3.4266 +Fermi-contact contribution to J (Hz): + 0.9151 0.0000 0.0000 + 0.0000 0.9151 0.0000 + 0.0000 0.0000 0.9151 +Spin-dipolar contribution to J (Hz): + 0.0091 -0.0067 -0.0449 + 0.0998 0.0501 0.0559 + -0.0718 -0.0022 0.0973 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1577 -0.0952 0.2311 + -0.0952 -0.1138 -0.1869 + 0.2311 -0.1869 0.2718 + +Total spin-spin coupling tensor J (Hz): + 0.4719 -0.0418 -0.1793 + -0.0080 0.4798 -0.1761 + -0.2069 -0.3023 1.9297 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -2.991 -2.396 4.365 iso= -0.341 + J[15,21](PSO) 2.594 2.055 -3.646 iso= 0.334 + J[15,21](FC) 0.915 0.915 0.915 iso= 0.915 + J[15,21](SD) 0.067 -0.012 0.102 iso= 0.052 + J[15,21](SD/FC) -0.193 -0.061 0.255 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) 0.391 0.500 1.990 iso= 0.960 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4704 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7764 1.5706 -3.3616 + 3.1130 1.1607 -4.7608 + 1.1650 0.9562 -2.7907 +Paramagnetic contribution to J (Hz): + -0.6707 -0.8791 3.2639 + -2.5444 -1.0141 4.4603 + -1.5956 -1.6810 1.8395 +Fermi-contact contribution to J (Hz): + 10.2761 0.0000 0.0000 + 0.0000 10.2761 0.0000 + 0.0000 0.0000 10.2761 +Spin-dipolar contribution to J (Hz): + -0.0346 0.0298 -0.3255 + 0.2311 0.0347 -0.3578 + 0.2180 0.3338 -0.0316 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0819 -0.3117 0.1364 + -0.3117 -0.1688 0.1062 + 0.1364 0.1062 0.2509 + +Total spin-spin coupling tensor J (Hz): + 10.2654 0.4097 -0.2869 + 0.4881 10.2886 -0.5521 + -0.0762 -0.2847 9.5442 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.538 -1.311 3.996 iso= -0.285 + J[16,17](PSO) 2.391 0.842 -3.078 iso= 0.052 + J[16,17](FC) 10.276 10.276 10.276 iso= 10.276 + J[16,17](SD) -0.029 -0.146 0.144 iso= -0.011 + J[16,17](SD/FC) 0.257 0.216 -0.472 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 9.356 9.876 10.866 iso= 10.033 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3415 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9824 0.4580 -1.9669 + 1.0538 -2.1338 -2.4425 + -0.9085 -0.6177 -0.8946 +Paramagnetic contribution to J (Hz): + 1.9548 -0.4190 1.8586 + -0.9914 2.0922 2.3231 + 0.8482 0.5596 0.9084 +Fermi-contact contribution to J (Hz): + 1.1281 0.0000 0.0000 + 0.0000 1.1281 0.0000 + 0.0000 0.0000 1.1281 +Spin-dipolar contribution to J (Hz): + 0.0241 -0.0136 -0.0765 + 0.0426 0.0084 -0.0671 + 0.0446 0.0975 0.0661 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0423 -0.1438 0.1976 + -0.1438 0.0974 0.2197 + 0.1976 0.2197 -0.1397 + +Total spin-spin coupling tensor J (Hz): + 1.1669 -0.1183 0.0128 + -0.0389 1.1924 0.0333 + 0.1820 0.2592 1.0683 + + Diagonalized JT*J matrix: + + J[16,18](DSO) 0.986 -2.869 -3.128 iso= -1.670 + J[16,18](PSO) -0.852 2.784 3.024 iso= 1.652 + J[16,18](FC) 1.128 1.128 1.128 iso= 1.128 + J[16,18](SD) 0.051 0.013 0.034 iso= 0.033 + J[16,18](SD/FC) -0.400 0.169 0.231 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 0.912 1.226 1.289 iso= 1.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7357 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3170 -0.7991 -2.6000 + -1.0011 -1.2941 3.0746 + -0.4267 0.0824 -0.2501 +Paramagnetic contribution to J (Hz): + 1.2212 0.7445 2.4994 + 0.9045 1.2507 -2.9140 + 0.2814 0.0237 0.3214 +Fermi-contact contribution to J (Hz): + -2.1008 0.0000 0.0000 + 0.0000 -2.1008 0.0000 + 0.0000 0.0000 -2.1008 +Spin-dipolar contribution to J (Hz): + -0.0302 -0.0241 0.0488 + -0.0186 -0.0428 0.0289 + 0.0140 -0.1085 -0.0235 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0587 0.4199 0.2356 + 0.4199 0.3744 -0.0142 + 0.2356 -0.0142 -0.4330 + +Total spin-spin coupling tensor J (Hz): + -2.1682 0.3412 0.1837 + 0.3046 -1.8127 0.1752 + 0.1043 -0.0166 -2.4860 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -1.929 -2.001 1.068 iso= -0.954 + J[16,20](PSO) 1.819 1.876 -0.902 iso= 0.931 + J[16,20](FC) -2.101 -2.101 -2.101 iso= -2.101 + J[16,20](SD) -0.062 0.020 -0.054 iso= -0.032 + J[16,20](SD/FC) 0.673 -0.117 -0.556 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) -1.600 -2.323 -2.545 iso= -2.156 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3858 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2219 0.0445 0.2985 + -0.3560 -2.4874 2.1372 + -0.4203 0.6862 0.6120 +Paramagnetic contribution to J (Hz): + 3.1161 -0.0399 -0.2994 + 0.3341 2.4449 -2.0207 + 0.4109 -0.6024 -0.4599 +Fermi-contact contribution to J (Hz): + 1.2002 0.0000 0.0000 + 0.0000 1.2002 0.0000 + 0.0000 0.0000 1.2002 +Spin-dipolar contribution to J (Hz): + -0.0104 -0.0250 0.0506 + -0.0263 -0.0443 0.0077 + -0.0230 -0.0515 -0.0436 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0411 0.0281 0.1215 + 0.0281 0.3096 -0.1859 + 0.1215 -0.1859 -0.3507 + +Total spin-spin coupling tensor J (Hz): + 1.1251 0.0077 0.1712 + -0.0202 1.4230 -0.0617 + 0.0891 -0.1536 0.9581 + + Diagonalized JT*J matrix: + + J[16,21](DSO) 0.143 -2.319 -2.921 iso= -1.699 + J[16,21](PSO) -0.020 2.275 2.846 iso= 1.700 + J[16,21](FC) 1.200 1.200 1.200 iso= 1.200 + J[16,21](SD) -0.050 -0.021 -0.028 iso= -0.033 + J[16,21](SD/FC) -0.401 0.048 0.354 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) 0.872 1.184 1.450 iso= 1.169 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8883 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1946 -0.0583 1.0684 + -0.8723 0.4630 -0.9233 + -0.4464 0.1056 0.0743 +Paramagnetic contribution to J (Hz): + -0.1354 -0.0121 -1.0428 + 0.8153 -0.4847 0.9035 + 0.4738 -0.1301 -0.1177 +Fermi-contact contribution to J (Hz): + -0.0014 0.0000 0.0000 + 0.0000 -0.0014 0.0000 + 0.0000 0.0000 -0.0014 +Spin-dipolar contribution to J (Hz): + 0.0002 0.0016 0.0031 + -0.0095 0.0008 -0.0005 + -0.0003 0.0023 0.0077 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0036 -0.0170 0.0178 + -0.0170 0.0069 -0.0157 + 0.0178 -0.0157 -0.0032 + +Total spin-spin coupling tensor J (Hz): + 0.0544 -0.0858 0.0464 + -0.0835 -0.0155 -0.0361 + 0.0449 -0.0381 -0.0402 + + Diagonalized JT*J matrix: + + J[16,22](DSO) -0.112 -0.117 0.960 iso= 0.244 + J[16,22](PSO) 0.067 0.057 -0.861 iso= -0.246 + J[16,22](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[16,22](SD) 0.004 -0.001 0.005 iso= 0.003 + J[16,22](SD/FC) -0.016 -0.012 0.029 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.058 -0.074 0.131 iso= -0.000 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5376 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4931 -1.3685 -3.0171 + -0.2500 -2.6817 -3.8897 + 0.5887 2.0478 3.3127 +Paramagnetic contribution to J (Hz): + 1.1310 1.3562 2.7216 + 0.2538 2.2128 3.7993 + -0.9346 -2.2329 -2.4900 +Fermi-contact contribution to J (Hz): + 5.7130 0.0000 0.0000 + 0.0000 5.7130 0.0000 + 0.0000 0.0000 5.7130 +Spin-dipolar contribution to J (Hz): + 0.0581 0.0585 -0.0919 + 0.0929 0.1377 -0.1135 + 0.0487 0.1358 0.1871 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0773 -0.1478 0.1706 + -0.1478 -0.0034 -0.1146 + 0.1706 -0.1146 -0.0738 + +Total spin-spin coupling tensor J (Hz): + 5.4862 -0.1015 -0.2167 + -0.0510 5.3784 -0.3186 + -0.1266 -0.1639 6.6489 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -3.380 -1.117 3.635 iso= -0.287 + J[17,18](PSO) 2.875 0.722 -2.743 iso= 0.285 + J[17,18](FC) 5.713 5.713 5.713 iso= 5.713 + J[17,18](SD) 0.183 0.011 0.188 iso= 0.128 + J[17,18](SD/FC) -0.115 0.195 -0.080 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 5.276 5.525 6.713 iso= 5.838 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3372 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0380 -0.6144 -0.7302 + 0.0428 -2.5007 0.6259 + 0.6598 2.1633 0.4008 +Paramagnetic contribution to J (Hz): + 2.9489 0.5871 0.7068 + -0.0433 2.4407 -0.5691 + -0.6405 -2.0401 -0.3033 +Fermi-contact contribution to J (Hz): + 1.0902 0.0000 0.0000 + 0.0000 1.0902 0.0000 + 0.0000 0.0000 1.0902 +Spin-dipolar contribution to J (Hz): + 0.0110 -0.0226 -0.0744 + 0.0425 0.0292 -0.0960 + 0.0155 0.0881 0.0557 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2224 0.0342 0.0223 + 0.0342 0.1100 -0.1909 + 0.0223 -0.1909 -0.3322 + +Total spin-spin coupling tensor J (Hz): + 1.2344 -0.0157 -0.0754 + 0.0762 1.1695 -0.2300 + 0.0571 0.0205 0.9111 + + Diagonalized JT*J matrix: + + J[17,19](DSO) 0.946 -2.814 -3.271 iso= -1.713 + J[17,19](PSO) -0.809 2.729 3.166 iso= 1.695 + J[17,19](FC) 1.090 1.090 1.090 iso= 1.090 + J[17,19](SD) 0.047 0.008 0.041 iso= 0.032 + J[17,19](SD/FC) -0.399 0.172 0.227 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 0.876 1.186 1.253 iso= 1.105 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2078 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4112 -1.1373 -0.7112 + 0.8437 0.5885 2.2766 + 0.4283 0.6543 -1.5621 +Paramagnetic contribution to J (Hz): + 2.3061 1.1315 0.7176 + -0.8195 -0.5235 -2.1713 + -0.3903 -0.5663 1.5098 +Fermi-contact contribution to J (Hz): + 1.1790 0.0000 0.0000 + 0.0000 1.1790 0.0000 + 0.0000 0.0000 1.1790 +Spin-dipolar contribution to J (Hz): + -0.0091 0.0343 0.0065 + -0.0218 0.0149 0.0318 + -0.0010 -0.0691 -0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0935 -0.0901 0.1369 + -0.0901 -0.0081 0.1102 + 0.1369 0.1102 -0.0855 + +Total spin-spin coupling tensor J (Hz): + 1.1584 -0.0617 0.1499 + -0.0877 1.2509 0.2472 + 0.1739 0.1291 1.0373 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -2.276 -2.276 1.167 iso= -1.128 + J[17,20](PSO) 2.158 2.182 -1.048 iso= 1.097 + J[17,20](FC) 1.179 1.179 1.179 iso= 1.179 + J[17,20](SD) 0.012 -0.003 -0.007 iso= 0.001 + J[17,20](SD/FC) -0.242 0.170 0.071 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) 0.832 1.253 1.362 iso= 1.149 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9799 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6667 0.5650 0.7035 + 0.6821 -1.1909 1.5609 + 0.8870 1.7495 -1.2440 +Paramagnetic contribution to J (Hz): + 2.6077 -0.5346 -0.6697 + -0.6545 1.2083 -1.4860 + -0.8529 -1.6843 1.2243 +Fermi-contact contribution to J (Hz): + -0.0889 0.0000 0.0000 + 0.0000 -0.0889 0.0000 + 0.0000 0.0000 -0.0889 +Spin-dipolar contribution to J (Hz): + 0.0073 0.0046 0.0161 + -0.0144 -0.0008 0.0138 + -0.0166 -0.0390 -0.0127 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1119 -0.0742 0.0379 + -0.0742 -0.0853 -0.1241 + 0.0379 -0.1241 -0.0266 + +Total spin-spin coupling tensor J (Hz): + -0.0286 -0.0391 0.0878 + -0.0609 -0.1576 -0.0354 + 0.0553 -0.0979 -0.1479 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -2.490 -2.957 0.346 iso= -1.701 + J[17,21](PSO) 2.435 2.884 -0.279 iso= 1.680 + J[17,21](FC) -0.089 -0.089 -0.089 iso= -0.089 + J[17,21](SD) 0.009 0.003 -0.018 iso= -0.002 + J[17,21](SD/FC) 0.169 0.011 -0.180 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) 0.034 -0.148 -0.220 iso= -0.111 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4806 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8836 -1.0280 -0.1939 + 1.1231 1.1127 0.1725 + 2.8686 6.5165 -0.5152 +Paramagnetic contribution to J (Hz): + 1.2990 1.1060 0.6748 + -1.2013 -0.9445 0.9809 + -2.6108 -5.8547 0.2350 +Fermi-contact contribution to J (Hz): + 10.1947 0.0000 0.0000 + 0.0000 10.1947 0.0000 + 0.0000 0.0000 10.1947 +Spin-dipolar contribution to J (Hz): + -0.0989 -0.0584 -0.1973 + 0.1973 0.0375 -0.3003 + 0.1859 0.4905 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1642 -0.1044 -0.0755 + -0.1044 -0.1943 -0.3720 + -0.0755 -0.3720 0.0301 + +Total spin-spin coupling tensor J (Hz): + 9.6755 -0.0847 0.2081 + 0.0147 10.2060 0.4810 + 0.3682 0.7803 9.9489 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -3.734 -1.424 3.872 iso= -0.429 + J[18,19](PSO) 2.589 0.958 -2.958 iso= 0.196 + J[18,19](FC) 10.195 10.195 10.195 iso= 10.195 + J[18,19](SD) -0.041 -0.143 0.127 iso= -0.019 + J[18,19](SD/FC) 0.267 0.224 -0.491 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 9.277 9.809 10.745 iso= 9.943 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9530 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0040 -1.0167 0.1323 + 1.7822 1.3227 -0.7509 + -0.0805 -0.5744 -2.7492 +Paramagnetic contribution to J (Hz): + 2.8980 1.0415 -0.1291 + -1.7051 -1.1619 0.7170 + 0.0676 0.6280 2.6161 +Fermi-contact contribution to J (Hz): + -3.9565 0.0000 0.0000 + 0.0000 -3.9565 0.0000 + 0.0000 0.0000 -3.9565 +Spin-dipolar contribution to J (Hz): + -0.0087 -0.0027 -0.0192 + 0.0092 0.0555 -0.0136 + 0.0115 0.0459 0.0749 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3109 -0.2608 -0.0328 + -0.2608 -0.5168 0.7351 + -0.0328 0.7351 0.8277 + +Total spin-spin coupling tensor J (Hz): + -4.3821 -0.2387 -0.0488 + -0.1745 -4.2570 0.6875 + -0.0342 0.8345 -3.1869 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -2.472 -2.562 0.603 iso= -1.477 + J[18,20](PSO) 2.405 2.450 -0.503 iso= 1.451 + J[18,20](FC) -3.957 -3.957 -3.957 iso= -3.957 + J[18,20](SD) 0.084 -0.002 0.040 iso= 0.041 + J[18,20](SD/FC) 1.159 -0.244 -0.915 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -2.781 -4.314 -4.731 iso= -3.942 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2830 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0282 1.4974 0.0198 + 1.5313 0.0719 -0.2545 + 1.0826 1.7751 -2.9414 +Paramagnetic contribution to J (Hz): + 1.9998 -1.3953 0.0202 + -1.4067 0.0457 0.3029 + -1.0600 -1.7209 2.8265 +Fermi-contact contribution to J (Hz): + -0.6170 0.0000 0.0000 + 0.0000 -0.6170 0.0000 + 0.0000 0.0000 -0.6170 +Spin-dipolar contribution to J (Hz): + 0.0232 0.0232 -0.0222 + 0.0149 0.0187 0.0218 + -0.0312 -0.0385 0.0345 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0232 -0.2243 0.0387 + -0.2243 -0.2248 0.1084 + 0.0387 0.1084 0.2016 + +Total spin-spin coupling tensor J (Hz): + -0.5990 -0.0990 0.0565 + -0.0849 -0.7055 0.1785 + 0.0301 0.1241 -0.4958 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -1.625 -2.656 -0.617 iso= -1.633 + J[18,21](PSO) 1.606 2.575 0.690 iso= 1.624 + J[18,21](FC) -0.617 -0.617 -0.617 iso= -0.617 + J[18,21](SD) 0.024 0.002 0.050 iso= 0.025 + J[18,21](SD/FC) 0.195 0.141 -0.336 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.417 -0.554 -0.829 iso= -0.600 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7617 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3771 -1.3677 1.7005 + 1.9417 -0.3692 -5.4492 + -0.9303 -1.4332 0.2863 +Paramagnetic contribution to J (Hz): + 3.0236 1.4592 -1.8274 + -1.8228 0.5957 4.9358 + 0.8760 0.9659 -0.1044 +Fermi-contact contribution to J (Hz): + 3.0596 0.0000 0.0000 + 0.0000 3.0596 0.0000 + 0.0000 0.0000 3.0596 +Spin-dipolar contribution to J (Hz): + 0.0125 -0.0479 -0.0407 + 0.0451 0.0464 -0.1350 + -0.0889 0.1173 -0.0386 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1205 -0.4529 -0.1141 + -0.4529 -1.0540 -0.0153 + -0.1141 -0.0153 0.9334 + +Total spin-spin coupling tensor J (Hz): + 2.8390 -0.4094 -0.2816 + -0.2888 2.2786 -0.6637 + -0.2572 -0.3654 4.1363 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -2.016 -2.915 1.471 iso= -1.153 + J[19,20](PSO) 1.991 2.601 -1.077 iso= 1.172 + J[19,20](FC) 3.060 3.060 3.060 iso= 3.060 + J[19,20](SD) 0.017 0.018 -0.015 iso= 0.007 + J[19,20](SD/FC) -1.094 0.242 0.851 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 1.958 3.006 4.290 iso= 3.085 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4961 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1566 1.7567 -2.9851 + 2.8355 1.2821 -4.3374 + 1.3359 1.2487 -2.4710 +Paramagnetic contribution to J (Hz): + -1.0910 -1.1469 2.7400 + -2.2342 -0.9775 4.0331 + -1.5830 -1.4936 2.2085 +Fermi-contact contribution to J (Hz): + 6.7355 0.0000 0.0000 + 0.0000 6.7355 0.0000 + 0.0000 0.0000 6.7355 +Spin-dipolar contribution to J (Hz): + 0.1131 0.0981 -0.1070 + 0.1412 0.2168 -0.0093 + 0.0797 0.0699 0.2584 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3586 -0.0877 -0.3371 + -0.0877 -0.3364 -0.1403 + -0.3371 -0.1403 -0.0223 + +Total spin-spin coupling tensor J (Hz): + 7.2727 0.6203 -0.6892 + 0.6548 6.9205 -0.4540 + -0.5044 -0.3154 6.7091 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -1.997 -1.484 3.449 iso= -0.011 + J[19,21](PSO) 1.595 1.180 -2.635 iso= 0.047 + J[19,21](FC) 6.735 6.735 6.735 iso= 6.735 + J[19,21](SD) 0.178 0.154 0.257 iso= 0.196 + J[19,21](SD/FC) -0.182 -0.127 0.309 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 6.329 6.458 8.115 iso= 6.967 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7741 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8048 -3.8814 4.7708 + 3.2022 -7.4251 1.7043 + 9.2722 -5.4281 0.6762 +Paramagnetic contribution to J (Hz): + -0.9134 3.2110 -2.9421 + -3.4095 6.7765 -1.4712 + -7.1546 5.1889 -0.0723 +Fermi-contact contribution to J (Hz): + -19.0389 0.0000 0.0000 + 0.0000 -19.0389 0.0000 + 0.0000 0.0000 -19.0389 +Spin-dipolar contribution to J (Hz): + 0.2773 -0.5973 0.2168 + 0.0143 0.6869 0.5996 + 0.5641 0.0347 0.2908 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.8933 1.6912 -2.2416 + 1.6912 -1.6089 -1.8189 + -2.2416 -1.8189 0.7150 + +Total spin-spin coupling tensor J (Hz): + -16.9769 0.4234 -0.1962 + 1.4981 -20.6096 -0.9862 + 0.4400 -2.0235 -17.4292 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -5.111 8.278 -8.111 iso= -1.648 + J[20,21](PSO) 3.804 -5.575 7.562 iso= 1.930 + J[20,21](FC) -19.039 -19.039 -19.039 iso= -19.039 + J[20,21](SD) -0.283 0.660 0.877 iso= 0.418 + J[20,21](SD/FC) 4.062 -1.368 -2.695 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) -16.566 -17.044 -21.406 iso= -18.339 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4084 7.4888 7.9269 + 0.2239 -7.6609 -0.4134 + 4.0461 4.0743 -2.0030 +Paramagnetic contribution to J (Hz): + 1.5132 -6.6242 -6.0238 + -0.3597 7.5480 0.9237 + -2.6743 -2.9462 2.2228 +Fermi-contact contribution to J (Hz): + 3.1429 0.0000 0.0000 + 0.0000 3.1429 0.0000 + 0.0000 0.0000 3.1429 +Spin-dipolar contribution to J (Hz): + 0.3816 0.5607 0.6409 + -1.0236 0.5560 -0.2448 + -0.2003 0.7354 0.0926 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4084 1.3451 -1.7419 + 1.3451 -1.1750 -1.6838 + -1.7419 -1.6838 1.5837 + +Total spin-spin coupling tensor J (Hz): + 4.2209 2.7705 0.8022 + 0.1859 2.4110 -1.4182 + -0.5704 0.1797 5.0389 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -8.583 -3.019 1.530 iso= -3.357 + J[22,23](PSO) 8.592 2.917 -0.225 iso= 3.761 + J[22,23](FC) 3.143 3.143 3.143 iso= 3.143 + J[22,23](SD) 0.714 0.030 0.286 iso= 0.343 + J[22,23](SD/FC) -2.190 2.040 0.150 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 1.676 5.111 4.884 iso= 3.890 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 4.073 12.014 -0.200 -0.186 0.012 + 11 H 4.073 0.000 -12.156 14.213 3.156 -0.213 + 12 H 12.014 -12.156 0.000 4.965 14.594 -0.243 + 13 H -0.200 14.213 4.965 0.000 -12.313 13.040 + 14 H -0.186 3.156 14.594 -12.313 0.000 4.202 + 15 H 0.012 -0.213 -0.243 13.040 4.202 0.000 + 16 H 0.000 -0.010 0.127 -0.234 -0.118 6.747 + 17 H 0.000 0.000 0.004 0.190 0.000 -0.529 + 18 H 0.000 0.000 0.000 -0.059 0.000 0.111 + 19 H 0.000 0.000 0.000 0.166 -0.042 0.854 + 20 H 0.000 -0.010 0.000 -0.899 -0.468 10.914 + 21 H 0.000 0.040 0.032 -0.397 -0.236 0.960 + 22 H 17.644 -2.450 -0.426 0.136 0.035 0.000 + 23 H 10.222 -1.863 -0.139 0.215 0.012 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 0.000 0.000 0.000 + 11 H -0.010 0.000 0.000 0.000 -0.010 0.040 + 12 H 0.127 0.004 0.000 0.000 0.000 0.032 + 13 H -0.234 0.190 -0.059 0.166 -0.899 -0.397 + 14 H -0.118 0.000 0.000 -0.042 -0.468 -0.236 + 15 H 6.747 -0.529 0.111 0.854 10.914 0.960 + 16 H 0.000 10.033 1.143 0.000 -2.156 1.169 + 17 H 10.033 0.000 5.838 1.105 1.149 -0.111 + 18 H 1.143 5.838 0.000 9.943 -3.942 -0.600 + 19 H 0.000 1.105 9.943 0.000 3.085 6.967 + 20 H -2.156 1.149 -3.942 3.085 0.000 -18.339 + 21 H 1.169 -0.111 -0.600 6.967 -18.339 0.000 + 22 H -0.000 0.000 0.000 0.000 0.000 0.000 + 23 H 0.000 0.000 0.000 0.000 0.000 0.000 + 22 H 23 H + 10 H 17.644 10.222 + 11 H -2.450 -1.863 + 12 H -0.426 -0.139 + 13 H 0.136 0.215 + 14 H 0.035 0.012 + 15 H 0.000 0.000 + 16 H -0.000 0.000 + 17 H 0.000 0.000 + 18 H 0.000 0.000 + 19 H 0.000 0.000 + 20 H 0.000 0.000 + 21 H 0.000 0.000 + 22 H 0.000 3.890 + 23 H 3.890 0.000 + +NMR spin-spin coupling calculation done in 12.2 sec + +Maximum memory used throughout the entire PROP-calculation: 219.9 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 381.741 sec (= 6.362 min) +Startup calculation ... 7.875 sec (= 0.131 min) 2.1 % +SCF iterations ... 122.159 sec (= 2.036 min) 32.0 % +Property integrals ... 13.167 sec (= 0.219 min) 3.4 % +SCF Response ... 225.248 sec (= 3.754 min) 59.0 % +Property calculations ... 13.291 sec (= 0.222 min) 3.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 6 minutes 22 seconds 501 msec