***************** * 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 13:52:37 2026 * Host name: algochem-pc1 * Process ID: 61434 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} *********************************** *************************************** 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 0.647379 -1.099217 0.856867 C 0.317340 -0.823428 -0.592442 C -1.127542 -0.469481 -0.839018 C -2.022904 -0.052382 0.090267 C -3.395855 0.319892 -0.210653 C -4.297496 0.745811 0.704061 C 1.249144 0.269017 -1.176946 C 2.706314 0.044601 -0.761169 C 2.857562 0.100621 0.764947 C 1.774394 -0.677528 1.465739 H -0.085060 -1.696685 1.426001 H 0.513810 -1.764348 -1.165304 H -1.453908 -0.519712 -1.894852 H -1.707504 0.021282 1.146825 H -3.701995 0.242145 -1.270300 H -5.325061 1.017500 0.419382 H -4.030095 0.836075 1.770053 H 1.148871 0.297636 -2.281968 H 0.902379 1.257130 -0.802162 H 3.367200 0.793726 -1.244323 H 3.040069 -0.952043 -1.125828 H 2.838334 1.159287 1.116549 H 3.853951 -0.284909 1.072922 H 1.930670 -0.919082 2.531350 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244 1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553 2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514 3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580 4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076 5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401 8 C 6.0000 0 12.011 5.400010 0.190146 1.445540 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751 13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295 18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866 19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 21 H 1.0000 0 1.008 5.363674 2.190735 2.109972 22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529 23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511781032929 0.00000000 0.00000000 C 2 1 0 1.507899929209 114.12783638 0.00000000 C 3 2 1 1.356176720811 126.35319445 18.01683390 C 4 3 2 1.454006611359 124.07910474 177.82604494 C 5 4 3 1.353168573844 124.74057171 180.44662842 C 2 1 3 1.550270846806 111.02575193 125.57075003 C 7 2 1 1.531854256672 111.48050890 43.88860467 C 8 7 2 1.534615340520 110.99718823 299.00114241 C 1 2 3 1.348595393485 123.93336694 220.82151246 H 1 2 3 1.103335130276 116.63957680 41.82118825 H 2 1 3 1.118973537821 107.40162031 242.34898794 H 3 2 1 1.106265499269 115.34684540 195.15349197 H 4 3 2 1.105087486247 119.15705392 358.17715705 H 5 4 3 1.105720606762 116.21672185 0.38417900 H 6 5 4 1.100339436259 121.67350542 179.84020841 H 6 5 4 1.102719288197 121.17492912 359.91099468 H 7 2 1 1.109931233083 109.83027441 167.46811037 H 7 2 1 1.112239323460 108.15554501 283.34402067 H 8 7 2 1.109682999030 110.45377933 176.12245539 H 8 7 2 1.112505213040 109.12634571 59.41269707 H 9 8 7 1.115691436708 110.26344417 282.79553896 H 9 8 7 1.111878150179 110.55555213 167.25073842 H 10 1 2 1.103765068487 119.06297734 179.58735576 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.856852126692 0.00000000 0.00000000 C 2 1 0 2.849517903565 114.12783638 0.00000000 C 3 2 1 2.562802591532 126.35319445 18.01683390 C 4 3 2 2.747674292380 124.07910474 177.82604494 C 5 4 3 2.557118017593 124.74057171 180.44662842 C 2 1 3 2.929587333866 111.02575193 125.57075003 C 7 2 1 2.894785022192 111.48050890 43.88860467 C 8 7 2 2.900002714498 110.99718823 299.00114241 C 1 2 3 2.548475959155 123.93336694 220.82151246 H 1 2 3 2.085001230156 116.63957680 41.82118825 H 2 1 3 2.114553537587 107.40162031 242.34898794 H 3 2 1 2.090538825024 115.34684540 195.15349197 H 4 3 2 2.088312703031 119.15705392 358.17715705 H 5 4 3 2.089509127413 116.21672185 0.38417900 H 6 5 4 2.079340188883 121.67350542 179.84020841 H 6 5 4 2.083837457284 121.17492912 359.91099468 H 7 2 1 2.097466058013 109.83027441 167.46811037 H 7 2 1 2.101827716717 108.15554501 283.34402067 H 8 7 2 2.096996963636 110.45377933 176.12245539 H 8 7 2 2.102330175206 109.12634571 59.41269707 H 9 8 7 2.108351265340 110.26344417 282.79553896 H 9 8 7 2.101145198130 110.55555213 167.25073842 H 10 1 2 2.085813695630 119.06297734 179.58735576 --------------------- 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 ... 47227 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 85186 la=0 lb=0: 4912 shell pairs la=1 lb=0: 11575 shell pairs la=1 lb=1: 6568 shell pairs la=2 lb=0: 5796 shell pairs la=2 lb=1: 6524 shell pairs la=2 lb=2: 1654 shell pairs la=3 lb=0: 2784 shell pairs la=3 lb=1: 2999 shell pairs la=3 lb=2: 1506 shell pairs la=3 lb=3: 355 shell pairs la=4 lb=0: 854 shell pairs la=4 lb=1: 960 shell pairs la=4 lb=2: 483 shell pairs la=4 lb=3: 217 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 = 67.10 MB left = 4028.90 MB needed = 21.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.792e-06 Time for diagonalization ... 0.148 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.089 sec Total time needed ... 0.247 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 ... 109763 Total number of batches ... 1726 Average number of points per batch ... 63 Average number of grid points per atom ... 4573 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 123.2 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 .... 486.6099978266 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 ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 73.986846010 EX = -55.180755215 EC = -2.409670817 EX+EC = -57.590426033 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.3 sec Maximum memory used throughout the entire GUESS-calculation: 116.6 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 -389.4108386565642945 0.00e+00 1.05e-03 2.00e-02 1.53e-01 0.700 7.6 2 -389.5374859556496290 -1.27e-01 7.56e-04 1.49e-02 7.19e-02 0.700 7.5 ***Turning on AO-DIIS*** 3 -389.5852754915193259 -4.78e-02 4.06e-04 9.35e-03 2.55e-02 0.700 7.5 4 -389.6129200428416084 -2.76e-02 9.15e-04 2.76e-02 1.46e-02 0.000 8.0 5 -389.6741958505862726 -6.13e-02 1.05e-04 2.34e-03 5.96e-03 0.000 8.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6746973031488892 -5.01e-04 4.79e-05 9.76e-04 1.17e-03 8.0 *** Restarting incremental Fock matrix formation *** 7 -389.6747279581902035 -3.07e-05 5.91e-05 1.82e-03 2.69e-04 7.4 8 -389.6747244212816099 3.54e-06 2.12e-05 6.62e-04 8.76e-04 6.1 9 -389.6747317945888085 -7.37e-06 2.20e-05 5.72e-04 2.88e-04 5.9 10 -389.6747313880584329 4.07e-07 4.97e-06 2.22e-04 1.63e-04 5.8 11 -389.6747330366316078 -1.65e-06 6.72e-06 1.55e-04 8.01e-05 6.9 12 -389.6747328391954284 1.97e-07 2.86e-06 5.70e-05 1.11e-04 7.3 13 -389.6747331860668169 -3.47e-07 1.96e-06 8.72e-05 6.07e-06 5.5 14 -389.6747331362850559 4.98e-08 8.92e-07 2.26e-05 7.79e-06 5.5 15 -389.6747333388673837 -2.03e-07 2.30e-06 9.57e-05 1.45e-06 5.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.67473321504309 Eh -10603.58857 eV Components: Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV Electronic Energy : -876.28473104164982 Eh -23844.91978 eV One Electron Energy: -1488.12098622419876 Eh -40493.83070 eV Two Electron Energy: 611.83625518254894 Eh 16648.91092 eV Virial components: Potential Energy : -777.11294855121605 Eh -21146.31839 eV Kinetic Energy : 387.43821533617302 Eh 10542.72982 eV Virial Ratio : 2.00577257944710 DFT components: N(Alpha) : 37.000031317724 electrons N(Beta) : 37.000031317724 electrons N(Total) : 74.000062635448 electrons E(X) : -57.118217575156 Eh E(C) : -2.410595749086 Eh E(XC) : -59.528813324242 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0258e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.5663e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3017e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1653e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4509e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.6689e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.004719 -272.2422 1 2.0000 -9.995254 -271.9847 2 2.0000 -9.994297 -271.9586 3 2.0000 -9.994220 -271.9566 4 2.0000 -9.992400 -271.9070 5 2.0000 -9.991341 -271.8782 6 2.0000 -9.990268 -271.8490 7 2.0000 -9.988415 -271.7986 8 2.0000 -9.986204 -271.7384 9 2.0000 -9.985885 -271.7297 10 2.0000 -0.782676 -21.2977 11 2.0000 -0.743534 -20.2326 12 2.0000 -0.705950 -19.2099 13 2.0000 -0.685302 -18.6480 14 2.0000 -0.653862 -17.7925 15 2.0000 -0.583697 -15.8832 16 2.0000 -0.554010 -15.0754 17 2.0000 -0.526654 -14.3310 18 2.0000 -0.504716 -13.7340 19 2.0000 -0.467294 -12.7157 20 2.0000 -0.449796 -12.2396 21 2.0000 -0.419414 -11.4128 22 2.0000 -0.413017 -11.2388 23 2.0000 -0.395918 -10.7735 24 2.0000 -0.374152 -10.1812 25 2.0000 -0.369305 -10.0493 26 2.0000 -0.356870 -9.7109 27 2.0000 -0.348369 -9.4796 28 2.0000 -0.340938 -9.2774 29 2.0000 -0.329784 -8.9739 30 2.0000 -0.309563 -8.4236 31 2.0000 -0.295068 -8.0292 32 2.0000 -0.291773 -7.9395 33 2.0000 -0.281481 -7.6595 34 2.0000 -0.272531 -7.4159 35 2.0000 -0.220496 -6.0000 36 2.0000 -0.198197 -5.3932 37 0.0000 -0.056300 -1.5320 38 0.0000 -0.022502 -0.6123 39 0.0000 -0.004314 -0.1174 40 0.0000 0.003505 0.0954 41 0.0000 0.011949 0.3252 42 0.0000 0.013527 0.3681 43 0.0000 0.019912 0.5418 44 0.0000 0.025304 0.6885 45 0.0000 0.025631 0.6975 46 0.0000 0.041595 1.1319 47 0.0000 0.043613 1.1868 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.212572 1 C : 0.011969 2 C : -0.158992 3 C : -0.049539 4 C : -0.070752 5 C : -0.266323 6 C : -0.213891 7 C : -0.259894 8 C : -0.167864 9 C : -0.181257 10 H : 0.133354 11 H : 0.104371 12 H : 0.104640 13 H : 0.074922 14 H : 0.079447 15 H : 0.116755 16 H : 0.102498 17 H : 0.125222 18 H : 0.143095 19 H : 0.119837 20 H : 0.123210 21 H : 0.124915 22 H : 0.113500 23 H : 0.103349 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.278669 s : 3.278669 pz : 0.929188 p : 2.840494 px : 0.957023 py : 0.954283 dz2 : 0.009826 d : 0.084300 dxz : 0.023795 dyz : 0.021088 dx2y2 : 0.012636 dxy : 0.016955 f0 : 0.001139 f : 0.008528 f+1 : 0.001928 f-1 : 0.001293 f+2 : 0.000992 f-2 : 0.001184 f+3 : 0.000922 f-3 : 0.001070 g0 : 0.000095 g : 0.000581 g+1 : 0.000094 g-1 : 0.000057 g+2 : 0.000037 g-2 : 0.000051 g+3 : 0.000071 g-3 : 0.000087 g+4 : 0.000057 g-4 : 0.000032 1 C s : 3.331725 s : 3.331725 pz : 0.839797 p : 2.524612 px : 0.777493 py : 0.907322 dz2 : 0.019046 d : 0.122249 dxz : 0.021997 dyz : 0.031663 dx2y2 : 0.029094 dxy : 0.020449 f0 : 0.001160 f : 0.008909 f+1 : 0.001545 f-1 : 0.001323 f+2 : 0.001321 f-2 : 0.000970 f+3 : 0.001153 f-3 : 0.001437 g0 : 0.000093 g : 0.000537 g+1 : 0.000071 g-1 : 0.000069 g+2 : 0.000036 g-2 : 0.000044 g+3 : 0.000038 g-3 : 0.000041 g+4 : 0.000074 g-4 : 0.000072 2 C s : 3.286143 s : 3.286143 pz : 0.969269 p : 2.783443 px : 0.871338 py : 0.942836 dz2 : 0.018879 d : 0.080507 dxz : 0.020563 dyz : 0.007526 dx2y2 : 0.012214 dxy : 0.021326 f0 : 0.001321 f : 0.008344 f+1 : 0.001607 f-1 : 0.000491 f+2 : 0.001594 f-2 : 0.001032 f+3 : 0.001187 f-3 : 0.001112 g0 : 0.000060 g : 0.000554 g+1 : 0.000128 g-1 : 0.000011 g+2 : 0.000079 g-2 : 0.000066 g+3 : 0.000072 g-3 : 0.000060 g+4 : 0.000045 g-4 : 0.000033 3 C s : 3.213391 s : 3.213391 pz : 0.961865 p : 2.745355 px : 0.850627 py : 0.932863 dz2 : 0.017963 d : 0.082199 dxz : 0.017313 dyz : 0.007724 dx2y2 : 0.018592 dxy : 0.020607 f0 : 0.001307 f : 0.008011 f+1 : 0.001455 f-1 : 0.000480 f+2 : 0.001576 f-2 : 0.000899 f+3 : 0.001228 f-3 : 0.001066 g0 : 0.000065 g : 0.000584 g+1 : 0.000131 g-1 : 0.000012 g+2 : 0.000080 g-2 : 0.000067 g+3 : 0.000081 g-3 : 0.000066 g+4 : 0.000044 g-4 : 0.000037 4 C s : 3.191425 s : 3.191425 pz : 0.954773 p : 2.785612 px : 0.900252 py : 0.930587 dz2 : 0.018367 d : 0.085008 dxz : 0.021175 dyz : 0.008452 dx2y2 : 0.015097 dxy : 0.021917 f0 : 0.001286 f : 0.008112 f+1 : 0.001608 f-1 : 0.000501 f+2 : 0.001478 f-2 : 0.000894 f+3 : 0.001237 f-3 : 0.001108 g0 : 0.000068 g : 0.000595 g+1 : 0.000131 g-1 : 0.000013 g+2 : 0.000080 g-2 : 0.000068 g+3 : 0.000083 g-3 : 0.000068 g+4 : 0.000048 g-4 : 0.000036 5 C s : 3.249332 s : 3.249332 pz : 0.979038 p : 2.949415 px : 0.997955 py : 0.972422 dz2 : 0.021206 d : 0.061565 dxz : 0.013279 dyz : 0.006453 dx2y2 : 0.012165 dxy : 0.008462 f0 : 0.000890 f : 0.005555 f+1 : 0.001042 f-1 : 0.000388 f+2 : 0.001115 f-2 : 0.000819 f+3 : 0.000669 f-3 : 0.000632 g0 : 0.000061 g : 0.000457 g+1 : 0.000107 g-1 : 0.000011 g+2 : 0.000058 g-2 : 0.000058 g+3 : 0.000068 g-3 : 0.000061 g+4 : 0.000018 g-4 : 0.000016 6 C s : 3.275423 s : 3.275423 pz : 1.002631 p : 2.822568 px : 0.824672 py : 0.995265 dz2 : 0.033700 d : 0.108140 dxz : 0.014131 dyz : 0.013333 dx2y2 : 0.025741 dxy : 0.021235 f0 : 0.000783 f : 0.007311 f+1 : 0.001091 f-1 : 0.000602 f+2 : 0.001188 f-2 : 0.001005 f+3 : 0.001216 f-3 : 0.001426 g0 : 0.000090 g : 0.000448 g+1 : 0.000045 g-1 : 0.000044 g+2 : 0.000023 g-2 : 0.000023 g+3 : 0.000051 g-3 : 0.000030 g+4 : 0.000060 g-4 : 0.000082 7 C s : 3.308980 s : 3.308980 pz : 0.886001 p : 2.841761 px : 0.909336 py : 1.046424 dz2 : 0.016723 d : 0.101561 dxz : 0.024737 dyz : 0.021644 dx2y2 : 0.015475 dxy : 0.022982 f0 : 0.000982 f : 0.007139 f+1 : 0.001682 f-1 : 0.001114 f+2 : 0.000944 f-2 : 0.000768 f+3 : 0.000697 f-3 : 0.000952 g0 : 0.000092 g : 0.000453 g+1 : 0.000078 g-1 : 0.000078 g+2 : 0.000024 g-2 : 0.000005 g+3 : 0.000036 g-3 : 0.000019 g+4 : 0.000059 g-4 : 0.000062 8 C s : 3.263933 s : 3.263933 pz : 0.867209 p : 2.795727 px : 0.942070 py : 0.986448 dz2 : 0.016386 d : 0.100764 dxz : 0.022432 dyz : 0.021817 dx2y2 : 0.028731 dxy : 0.011400 f0 : 0.000876 f : 0.006977 f+1 : 0.001554 f-1 : 0.001400 f+2 : 0.000843 f-2 : 0.000884 f+3 : 0.000674 f-3 : 0.000746 g0 : 0.000088 g : 0.000463 g+1 : 0.000085 g-1 : 0.000079 g+2 : 0.000013 g-2 : 0.000023 g+3 : 0.000022 g-3 : 0.000043 g+4 : 0.000055 g-4 : 0.000055 9 C s : 3.268323 s : 3.268323 pz : 0.973846 p : 2.816111 px : 0.896257 py : 0.946008 dz2 : 0.031018 d : 0.088083 dxz : 0.009389 dyz : 0.007268 dx2y2 : 0.025385 dxy : 0.015024 f0 : 0.000712 f : 0.008162 f+1 : 0.001890 f-1 : 0.000846 f+2 : 0.001151 f-2 : 0.001158 f+3 : 0.001425 f-3 : 0.000981 g0 : 0.000084 g : 0.000577 g+1 : 0.000074 g-1 : 0.000041 g+2 : 0.000032 g-2 : 0.000055 g+3 : 0.000091 g-3 : 0.000094 g+4 : 0.000064 g-4 : 0.000042 10 H s : 0.819858 s : 0.819858 pz : 0.012490 p : 0.041894 px : 0.015293 py : 0.014110 dz2 : 0.000904 d : 0.004814 dxz : 0.001055 dyz : 0.000796 dx2y2 : 0.000996 dxy : 0.001064 f0 : 0.000016 f : 0.000080 f+1 : -0.000001 f-1 : -0.000001 f+2 : 0.000001 f-2 : 0.000045 f+3 : 0.000005 f-3 : 0.000015 11 H s : 0.835728 s : 0.835728 pz : 0.017515 p : 0.053196 px : 0.017035 py : 0.018646 dz2 : 0.001626 d : 0.006622 dxz : 0.000454 dyz : 0.001514 dx2y2 : 0.001416 dxy : 0.001612 f0 : 0.000016 f : 0.000084 f+1 : 0.000000 f-1 : 0.000005 f+2 : 0.000034 f-2 : 0.000006 f+3 : 0.000008 f-3 : 0.000014 12 H s : 0.846223 s : 0.846223 pz : 0.015415 p : 0.043992 px : 0.011917 py : 0.016661 dz2 : 0.001715 d : 0.005062 dxz : 0.001668 dyz : 0.001248 dx2y2 : 0.000259 dxy : 0.000172 f0 : 0.000043 f : 0.000082 f+1 : 0.000035 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.870180 s : 0.870180 pz : 0.018473 p : 0.049262 px : 0.014890 py : 0.015899 dz2 : 0.002000 d : 0.005553 dxz : 0.001812 dyz : 0.001194 dx2y2 : 0.000305 dxy : 0.000242 f0 : 0.000046 f : 0.000083 f+1 : 0.000033 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.868581 s : 0.868581 pz : 0.018082 p : 0.046646 px : 0.012350 py : 0.016213 dz2 : 0.001742 d : 0.005246 dxz : 0.001832 dyz : 0.001244 dx2y2 : 0.000254 dxy : 0.000174 f0 : 0.000046 f : 0.000080 f+1 : 0.000031 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.833895 s : 0.833895 pz : 0.010877 p : 0.044821 px : 0.015794 py : 0.018150 dz2 : 0.000486 d : 0.004443 dxz : 0.001287 dyz : 0.000131 dx2y2 : 0.001264 dxy : 0.001274 f0 : 0.000010 f : 0.000087 f+1 : 0.000011 f-1 : 0.000001 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000024 f-3 : 0.000023 16 H s : 0.847624 s : 0.847624 pz : 0.016222 p : 0.045260 px : 0.011838 py : 0.017200 dz2 : 0.001641 d : 0.004532 dxz : 0.001400 dyz : 0.001292 dx2y2 : 0.000123 dxy : 0.000075 f0 : 0.000056 f : 0.000086 f+1 : 0.000025 f-1 : 0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 17 H s : 0.830987 s : 0.830987 pz : 0.010860 p : 0.038215 px : 0.013764 py : 0.013591 dz2 : 0.001607 d : 0.005492 dxz : 0.001839 dyz : 0.001771 dx2y2 : 0.000179 dxy : 0.000096 f0 : 0.000077 f : 0.000085 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.806542 s : 0.806542 pz : 0.013678 p : 0.044751 px : 0.014555 py : 0.016518 dz2 : 0.001021 d : 0.005529 dxz : 0.000282 dyz : 0.001134 dx2y2 : 0.001505 dxy : 0.001587 f0 : 0.000014 f : 0.000083 f+1 : 0.000001 f-1 : 0.000006 f+2 : 0.000015 f-2 : 0.000009 f+3 : 0.000026 f-3 : 0.000012 19 H s : 0.836748 s : 0.836748 pz : 0.013240 p : 0.037736 px : 0.013177 py : 0.011319 dz2 : 0.001214 d : 0.005593 dxz : 0.000845 dyz : 0.000895 dx2y2 : 0.001617 dxy : 0.001022 f0 : 0.000018 f : 0.000086 f+1 : 0.000002 f-1 : 0.000001 f+2 : -0.000000 f-2 : 0.000037 f+3 : 0.000019 f-3 : 0.000010 20 H s : 0.827913 s : 0.827913 pz : 0.015625 p : 0.043326 px : 0.016076 py : 0.011625 dz2 : 0.000971 d : 0.005467 dxz : 0.000314 dyz : 0.001461 dx2y2 : 0.001119 dxy : 0.001603 f0 : 0.000013 f : 0.000083 f+1 : 0.000001 f-1 : 0.000007 f+2 : 0.000015 f-2 : 0.000009 f+3 : 0.000024 f-3 : 0.000013 21 H s : 0.827687 s : 0.827687 pz : 0.014419 p : 0.041761 px : 0.016745 py : 0.010597 dz2 : 0.000940 d : 0.005553 dxz : 0.000145 dyz : 0.001637 dx2y2 : 0.001005 dxy : 0.001826 f0 : 0.000013 f : 0.000085 f+1 : 0.000001 f-1 : 0.000009 f+2 : 0.000023 f-2 : -0.000000 f+3 : 0.000004 f-3 : 0.000036 22 H s : 0.839914 s : 0.839914 pz : 0.013759 p : 0.040762 px : 0.013380 py : 0.013623 dz2 : 0.000901 d : 0.005737 dxz : 0.001574 dyz : 0.000285 dx2y2 : 0.001630 dxy : 0.001346 f0 : 0.000011 f : 0.000087 f+1 : 0.000012 f-1 : 0.000002 f+2 : 0.000012 f-2 : 0.000008 f+3 : 0.000011 f-3 : 0.000032 23 H s : 0.849418 s : 0.849418 pz : 0.015053 p : 0.042324 px : 0.010851 py : 0.016420 dz2 : 0.001702 d : 0.004829 dxz : 0.001328 dyz : 0.001482 dx2y2 : 0.000131 dxy : 0.000185 f0 : 0.000055 f : 0.000080 f+1 : 0.000003 f-1 : 0.000021 f+2 : -0.000000 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.091706 1 C : -0.069432 2 C : 0.110572 3 C : 0.054920 4 C : 0.033847 5 C : 0.229126 6 C : 0.124511 7 C : 0.115517 8 C : 0.092550 9 C : 0.094173 10 H : -0.069149 11 H : -0.036293 12 H : -0.068506 13 H : -0.069230 14 H : -0.071631 15 H : -0.101638 16 H : -0.098669 17 H : -0.047377 18 H : -0.041096 19 H : -0.052444 20 H : -0.046504 21 H : -0.048234 22 H : -0.050269 23 H : -0.076446 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.549756 s : 2.549756 pz : 0.933955 p : 2.755039 px : 0.976013 py : 0.845071 dz2 : 0.133756 d : 0.547400 dxz : 0.165259 dyz : 0.104216 dx2y2 : 0.058792 dxy : 0.085377 f0 : 0.008431 f : 0.053192 f+1 : 0.014209 f-1 : 0.007970 f+2 : 0.006776 f-2 : 0.006569 f+3 : 0.003293 f-3 : 0.005943 g0 : 0.000398 g : 0.002907 g+1 : 0.000373 g-1 : 0.000311 g+2 : 0.000325 g-2 : 0.000261 g+3 : 0.000157 g-3 : 0.000495 g+4 : 0.000354 g-4 : 0.000233 1 C s : 2.497581 s : 2.497581 pz : 0.928904 p : 2.767155 px : 0.916861 py : 0.921390 dz2 : 0.155986 d : 0.728051 dxz : 0.140567 dyz : 0.148770 dx2y2 : 0.157009 dxy : 0.125719 f0 : 0.010679 f : 0.074268 f+1 : 0.012930 f-1 : 0.009542 f+2 : 0.011881 f-2 : 0.008614 f+3 : 0.009386 f-3 : 0.011237 g0 : 0.000324 g : 0.002377 g+1 : 0.000328 g-1 : 0.000238 g+2 : 0.000194 g-2 : 0.000297 g+3 : 0.000206 g-3 : 0.000240 g+4 : 0.000273 g-4 : 0.000277 2 C s : 2.554499 s : 2.554499 pz : 0.991050 p : 2.731091 px : 0.954712 py : 0.785329 dz2 : 0.157630 d : 0.548041 dxz : 0.147476 dyz : 0.040174 dx2y2 : 0.095029 dxy : 0.107732 f0 : 0.009810 f : 0.052950 f+1 : 0.012118 f-1 : 0.002772 f+2 : 0.008737 f-2 : 0.006813 f+3 : 0.005893 f-3 : 0.006806 g0 : 0.000267 g : 0.002846 g+1 : 0.000563 g-1 : 0.000131 g+2 : 0.000285 g-2 : 0.000219 g+3 : 0.000350 g-3 : 0.000339 g+4 : 0.000407 g-4 : 0.000285 3 C s : 2.554076 s : 2.554076 pz : 0.987476 p : 2.777293 px : 0.979266 py : 0.810551 dz2 : 0.158244 d : 0.555933 dxz : 0.156876 dyz : 0.040715 dx2y2 : 0.100332 dxy : 0.099766 f0 : 0.010504 f : 0.054837 f+1 : 0.012761 f-1 : 0.002963 f+2 : 0.009238 f-2 : 0.007223 f+3 : 0.005638 f-3 : 0.006510 g0 : 0.000297 g : 0.002941 g+1 : 0.000558 g-1 : 0.000136 g+2 : 0.000305 g-2 : 0.000228 g+3 : 0.000359 g-3 : 0.000364 g+4 : 0.000408 g-4 : 0.000287 4 C s : 2.566108 s : 2.566108 pz : 0.990585 p : 2.772753 px : 0.978831 py : 0.803337 dz2 : 0.163182 d : 0.570490 dxz : 0.155671 dyz : 0.039904 dx2y2 : 0.105308 dxy : 0.106424 f0 : 0.009978 f : 0.053888 f+1 : 0.012867 f-1 : 0.003075 f+2 : 0.008912 f-2 : 0.007047 f+3 : 0.005535 f-3 : 0.006474 g0 : 0.000293 g : 0.002915 g+1 : 0.000531 g-1 : 0.000133 g+2 : 0.000300 g-2 : 0.000238 g+3 : 0.000352 g-3 : 0.000346 g+4 : 0.000431 g-4 : 0.000291 5 C s : 2.575839 s : 2.575839 pz : 0.992146 p : 2.792083 px : 0.986874 py : 0.813063 dz2 : 0.145694 d : 0.363766 dxz : 0.084897 dyz : 0.033174 dx2y2 : 0.059461 dxy : 0.040541 f0 : 0.007765 f : 0.036876 f+1 : 0.008880 f-1 : 0.002135 f+2 : 0.006061 f-2 : 0.006041 f+3 : 0.002691 f-3 : 0.003304 g0 : 0.000262 g : 0.002310 g+1 : 0.000464 g-1 : 0.000156 g+2 : 0.000180 g-2 : 0.000195 g+3 : 0.000279 g-3 : 0.000306 g+4 : 0.000225 g-4 : 0.000243 6 C s : 2.491358 s : 2.491358 pz : 0.941798 p : 2.741735 px : 0.887693 py : 0.912244 dz2 : 0.154559 d : 0.581536 dxz : 0.086584 dyz : 0.059513 dx2y2 : 0.147130 dxy : 0.133750 f0 : 0.009763 f : 0.059108 f+1 : 0.007178 f-1 : 0.004152 f+2 : 0.009198 f-2 : 0.008454 f+3 : 0.009805 f-3 : 0.010557 g0 : 0.000321 g : 0.001753 g+1 : 0.000095 g-1 : 0.000070 g+2 : 0.000147 g-2 : 0.000188 g+3 : 0.000238 g-3 : 0.000195 g+4 : 0.000154 g-4 : 0.000347 7 C s : 2.493481 s : 2.493481 pz : 0.894726 p : 2.748065 px : 0.903814 py : 0.949525 dz2 : 0.129855 d : 0.581683 dxz : 0.136147 dyz : 0.108095 dx2y2 : 0.089710 dxy : 0.117876 f0 : 0.009514 f : 0.059495 f+1 : 0.011914 f-1 : 0.007845 f+2 : 0.007536 f-2 : 0.008039 f+3 : 0.007640 f-3 : 0.007007 g0 : 0.000210 g : 0.001760 g+1 : 0.000312 g-1 : 0.000333 g+2 : 0.000155 g-2 : 0.000051 g+3 : 0.000225 g-3 : 0.000136 g+4 : 0.000142 g-4 : 0.000195 8 C s : 2.495672 s : 2.495672 pz : 0.897820 p : 2.766631 px : 0.929106 py : 0.939704 dz2 : 0.140156 d : 0.582806 dxz : 0.122397 dyz : 0.119433 dx2y2 : 0.125810 dxy : 0.075009 f0 : 0.008427 f : 0.060507 f+1 : 0.011635 f-1 : 0.010511 f+2 : 0.008364 f-2 : 0.007360 f+3 : 0.005002 f-3 : 0.009209 g0 : 0.000193 g : 0.001835 g+1 : 0.000333 g-1 : 0.000351 g+2 : 0.000049 g-2 : 0.000178 g+3 : 0.000196 g-3 : 0.000237 g+4 : 0.000145 g-4 : 0.000153 9 C s : 2.557006 s : 2.557006 pz : 0.965004 p : 2.746896 px : 0.956062 py : 0.825830 dz2 : 0.148286 d : 0.546042 dxz : 0.121944 dyz : 0.050615 dx2y2 : 0.118138 dxy : 0.107060 f0 : 0.005771 f : 0.052995 f+1 : 0.013873 f-1 : 0.005076 f+2 : 0.008469 f-2 : 0.006764 f+3 : 0.005956 f-3 : 0.007086 g0 : 0.000365 g : 0.002888 g+1 : 0.000228 g-1 : 0.000235 g+2 : 0.000240 g-2 : 0.000327 g+3 : 0.000264 g-3 : 0.000463 g+4 : 0.000435 g-4 : 0.000330 10 H s : 0.767274 s : 0.767274 pz : 0.069945 p : 0.236261 px : 0.085211 py : 0.081105 dz2 : 0.012840 d : 0.063916 dxz : 0.012677 dyz : 0.009994 dx2y2 : 0.014949 dxy : 0.013456 f0 : 0.000125 f : 0.001698 f+1 : 0.000298 f-1 : 0.000210 f+2 : 0.000252 f-2 : 0.000309 f+3 : 0.000286 f-3 : 0.000219 11 H s : 0.730566 s : 0.730566 pz : 0.075854 p : 0.236383 px : 0.059721 py : 0.100807 dz2 : 0.015205 d : 0.067629 dxz : 0.005271 dyz : 0.016487 dx2y2 : 0.014239 dxy : 0.016427 f0 : 0.000141 f : 0.001715 f+1 : 0.000017 f-1 : 0.000483 f+2 : 0.000291 f-2 : 0.000250 f+3 : 0.000268 f-3 : 0.000266 12 H s : 0.769047 s : 0.769047 pz : 0.115969 p : 0.234091 px : 0.056587 py : 0.061535 dz2 : 0.022243 d : 0.063684 dxz : 0.020177 dyz : 0.017663 dx2y2 : 0.002115 dxy : 0.001486 f0 : 0.000536 f : 0.001683 f+1 : 0.000489 f-1 : 0.000439 f+2 : 0.000119 f-2 : 0.000092 f+3 : 0.000005 f-3 : 0.000003 13 H s : 0.762372 s : 0.762372 pz : 0.117071 p : 0.241052 px : 0.062405 py : 0.061576 dz2 : 0.022232 d : 0.064127 dxz : 0.020337 dyz : 0.017725 dx2y2 : 0.002165 dxy : 0.001668 f0 : 0.000540 f : 0.001679 f+1 : 0.000487 f-1 : 0.000434 f+2 : 0.000118 f-2 : 0.000092 f+3 : 0.000005 f-3 : 0.000003 14 H s : 0.774943 s : 0.774943 pz : 0.117395 p : 0.232017 px : 0.056155 py : 0.058467 dz2 : 0.021795 d : 0.063012 dxz : 0.020578 dyz : 0.017351 dx2y2 : 0.001934 dxy : 0.001354 f0 : 0.000536 f : 0.001660 f+1 : 0.000492 f-1 : 0.000425 f+2 : 0.000115 f-2 : 0.000084 f+3 : 0.000004 f-3 : 0.000003 15 H s : 0.794638 s : 0.794638 pz : 0.061940 p : 0.243553 px : 0.110473 py : 0.071140 dz2 : 0.007915 d : 0.061807 dxz : 0.018347 dyz : 0.002145 dx2y2 : 0.015908 dxy : 0.017492 f0 : 0.000151 f : 0.001640 f+1 : 0.000319 f-1 : 0.000041 f+2 : 0.000255 f-2 : 0.000121 f+3 : 0.000381 f-3 : 0.000372 16 H s : 0.792132 s : 0.792132 pz : 0.115505 p : 0.243018 px : 0.061797 py : 0.065715 dz2 : 0.021542 d : 0.061891 dxz : 0.019461 dyz : 0.018265 dx2y2 : 0.001534 dxy : 0.001088 f0 : 0.000541 f : 0.001629 f+1 : 0.000466 f-1 : 0.000467 f+2 : 0.000088 f-2 : 0.000063 f+3 : 0.000003 f-3 : 0.000001 17 H s : 0.751679 s : 0.751679 pz : 0.113624 p : 0.229054 px : 0.055557 py : 0.059873 dz2 : 0.020983 d : 0.064953 dxz : 0.020922 dyz : 0.022170 dx2y2 : 0.000667 dxy : 0.000210 f0 : 0.000522 f : 0.001691 f+1 : 0.000543 f-1 : 0.000581 f+2 : 0.000035 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000000 18 H s : 0.741190 s : 0.741190 pz : 0.066719 p : 0.232200 px : 0.061608 py : 0.103873 dz2 : 0.011187 d : 0.066009 dxz : 0.003406 dyz : 0.016391 dx2y2 : 0.017324 dxy : 0.017701 f0 : 0.000109 f : 0.001696 f+1 : 0.000061 f-1 : 0.000407 f+2 : 0.000214 f-2 : 0.000163 f+3 : 0.000322 f-3 : 0.000420 19 H s : 0.754923 s : 0.754923 pz : 0.066833 p : 0.230785 px : 0.076853 py : 0.087098 dz2 : 0.012426 d : 0.065045 dxz : 0.009396 dyz : 0.011166 dx2y2 : 0.019145 dxy : 0.012913 f0 : 0.000112 f : 0.001692 f+1 : 0.000212 f-1 : 0.000277 f+2 : 0.000172 f-2 : 0.000300 f+3 : 0.000261 f-3 : 0.000358 20 H s : 0.746973 s : 0.746973 pz : 0.061855 p : 0.232375 px : 0.061749 py : 0.108771 dz2 : 0.009918 d : 0.065468 dxz : 0.003138 dyz : 0.017518 dx2y2 : 0.016164 dxy : 0.018731 f0 : 0.000119 f : 0.001688 f+1 : 0.000055 f-1 : 0.000375 f+2 : 0.000236 f-2 : 0.000177 f+3 : 0.000331 f-3 : 0.000394 21 H s : 0.745729 s : 0.745729 pz : 0.060960 p : 0.235704 px : 0.062347 py : 0.112397 dz2 : 0.009499 d : 0.065137 dxz : 0.001381 dyz : 0.019040 dx2y2 : 0.013879 dxy : 0.021339 f0 : 0.000120 f : 0.001664 f+1 : 0.000019 f-1 : 0.000396 f+2 : 0.000311 f-2 : 0.000085 f+3 : 0.000468 f-3 : 0.000263 22 H s : 0.749815 s : 0.749815 pz : 0.060300 p : 0.233309 px : 0.103497 py : 0.069512 dz2 : 0.008851 d : 0.065457 dxz : 0.017219 dyz : 0.003272 dx2y2 : 0.018389 dxy : 0.017727 f0 : 0.000133 f : 0.001688 f+1 : 0.000330 f-1 : 0.000065 f+2 : 0.000221 f-2 : 0.000164 f+3 : 0.000482 f-3 : 0.000292 23 H s : 0.777471 s : 0.777471 pz : 0.115091 p : 0.234270 px : 0.054929 py : 0.064250 dz2 : 0.021492 d : 0.063023 dxz : 0.019715 dyz : 0.018714 dx2y2 : 0.001388 dxy : 0.001714 f0 : 0.000532 f : 0.001683 f+1 : 0.000479 f-1 : 0.000479 f+2 : 0.000087 f-2 : 0.000100 f+3 : 0.000003 f-3 : 0.000004 ***************************** * 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 6.2126 6.0000 -0.2126 3.8127 3.8127 -0.0000 1 C 5.9880 6.0000 0.0120 3.5639 3.5639 -0.0000 2 C 6.1590 6.0000 -0.1590 3.7628 3.7628 -0.0000 3 C 6.0495 6.0000 -0.0495 3.8073 3.8073 0.0000 4 C 6.0708 6.0000 -0.0708 3.8515 3.8515 -0.0000 5 C 6.2663 6.0000 -0.2663 3.8832 3.8832 -0.0000 6 C 6.2139 6.0000 -0.2139 3.6554 3.6554 0.0000 7 C 6.2599 6.0000 -0.2599 3.7670 3.7670 0.0000 8 C 6.1679 6.0000 -0.1679 3.7785 3.7785 -0.0000 9 C 6.1813 6.0000 -0.1813 3.8473 3.8473 -0.0000 10 H 0.8666 1.0000 0.1334 0.9941 0.9941 0.0000 11 H 0.8956 1.0000 0.1044 1.0460 1.0460 0.0000 12 H 0.8954 1.0000 0.1046 1.0186 1.0186 -0.0000 13 H 0.9251 1.0000 0.0749 1.0287 1.0287 -0.0000 14 H 0.9206 1.0000 0.0794 1.0413 1.0413 -0.0000 15 H 0.8832 1.0000 0.1168 1.0284 1.0284 0.0000 16 H 0.8975 1.0000 0.1025 1.0390 1.0390 -0.0000 17 H 0.8748 1.0000 0.1252 0.9951 0.9951 0.0000 18 H 0.8569 1.0000 0.1431 1.0228 1.0228 -0.0000 19 H 0.8802 1.0000 0.1198 0.9909 0.9909 0.0000 20 H 0.8768 1.0000 0.1232 1.0227 1.0227 0.0000 21 H 0.8751 1.0000 0.1249 0.9950 0.9950 -0.0000 22 H 0.8865 1.0000 0.1135 0.9997 0.9997 0.0000 23 H 0.8967 1.0000 0.1033 1.0246 1.0246 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9289 B( 0-C , 9-C ) : 1.7963 B( 0-C , 10-H ) : 1.0042 B( 1-C , 2-C ) : 0.9259 B( 1-C , 6-C ) : 0.7789 B( 1-C , 11-H ) : 0.9835 B( 2-C , 3-C ) : 1.6568 B( 2-C , 5-C ) : 0.1147 B( 2-C , 12-H ) : 1.0183 B( 3-C , 4-C ) : 1.0740 B( 3-C , 13-H ) : 1.0281 B( 4-C , 5-C ) : 1.7150 B( 4-C , 14-H ) : 1.0239 B( 5-C , 15-H ) : 1.0041 B( 5-C , 16-H ) : 1.0117 B( 6-C , 7-C ) : 0.8723 B( 6-C , 17-H ) : 0.9851 B( 6-C , 18-H ) : 0.9917 B( 7-C , 8-C ) : 0.8806 B( 7-C , 19-H ) : 0.9858 B( 7-C , 20-H ) : 0.9917 B( 8-C , 9-C ) : 0.9575 B( 8-C , 21-H ) : 0.9607 B( 8-C , 22-H ) : 0.9797 B( 9-C , 23-H ) : 1.0139 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 49 sec Total time .... 109.034 sec Sum of individual times .... 104.165 sec ( 95.5%) SCF preparation .... 0.729 sec ( 0.7%) Fock matrix formation .... 94.941 sec ( 87.1%) Startup .... 0.225 sec ( 0.2% of F) Split-RI-J .... 59.317 sec ( 62.5% of F) XC integration .... 39.060 sec ( 41.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.736 sec ( 7.0% of XC) Density eval. .... 14.469 sec ( 37.0% of XC) XC-Functional eval. .... 0.189 sec ( 0.5% of XC) XC-Potential eval. .... 18.362 sec ( 47.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.826 sec ( 0.8%) Total Energy calculation .... 0.387 sec ( 0.4%) Population analysis .... 0.303 sec ( 0.3%) Orbital Transformation .... 0.784 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.373 sec ( 3.1%) SOSCF solution .... 2.822 sec ( 2.6%) Finished LeanSCF after 109.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 145.5 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 ... ( -0.2001, -0.2850, 0.0467) 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 ( 0.4 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 35.6 sec) DFT XC-terms ... done ( 48.4 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 ( 0.4 sec) Recalculating density on grid ... done ( 2.2 sec) Calculating the xc-kernel ... done ( 0.1 sec) Building VXC[dS/dB_ij] ... done ( 13.5 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (101.5 sec) Property integrals calculated in 101.7 sec Maximum memory used throughout the entire PROPINT-calculation: 317.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.674733215043 ------------------------- -------------------- ************************************************************ * 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 ... -0.200095 -0.284951 0.046730 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 = 2.1454e-01 ( 2.6 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.4147e-03 ( 2.5 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.8084e-05 ( 2.6 sec 3/ 3 done) CP-SCF equations solved in 7.8 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 181.4 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 ... -0.200095 -0.284951 0.046730 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 : -389.6747332150430907 Eh Basis : AO X Y Z Electronic contribution: -2.210660059 -1.484753445 0.450795503 Nuclear contribution : 2.602557597 1.500197328 -0.607799114 ----------------------------------------- Total Dipole Moment : 0.391897538 0.015443884 -0.157003611 ----------------------------------------- Magnitude (a.u.) : 0.422459853 Magnitude (Debye) : 1.073807610 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.106116 0.020196 0.018529 Rotational constants in MHz : 3181.284276 605.449195 555.497698 Dipole components along the rotational axes: x,y,z [a.u.] : 0.388873 0.162429 0.029440 x,y,z [Debye]: 0.988437 0.412863 0.074830 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.7 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) : 257.781 12.049 12.547 12.895 252.638 -9.279 14.903 -6.873 263.820 Paramagnetic contribution to the shielding tensor (ppm): -207.206 -71.621 10.725 -76.090 -163.402 74.588 11.892 73.154 -277.958 Total shielding tensor (ppm): 50.575 -59.572 23.272 -63.194 89.236 65.309 26.794 66.281 -14.138 Diagonalized sT*s matrix: sDSO 274.789 262.184 237.266 iso= 258.080 sPSO -227.202 -329.207 -92.157 iso= -216.189 --------------- --------------- --------------- Total 47.587 -67.023 145.109 iso= 41.891 Orientation: X 0.7280885 0.4881219 -0.4812735 Y 0.2002977 0.5199588 0.8303756 Z 0.6555669 -0.7009849 0.2808063 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.519 1.181 6.218 3.500 238.886 -11.209 3.065 -5.111 245.807 Paramagnetic contribution to the shielding tensor (ppm): -112.603 -8.516 -1.747 -10.810 -95.721 8.735 -4.362 3.351 -121.363 Total shielding tensor (ppm): 134.916 -7.336 4.470 -7.310 143.166 -2.474 -1.297 -1.760 124.444 Diagonalized sT*s matrix: sDSO 243.559 247.291 241.363 iso= 244.071 sPSO -119.423 -116.642 -93.622 iso= -109.896 --------------- --------------- --------------- Total 124.135 130.649 147.741 iso= 134.175 Orientation: X -0.1070707 -0.8578475 0.5026267 Y 0.0745817 -0.5110383 -0.8563162 Z 0.9914502 -0.0541996 0.1186969 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.340 -12.157 -2.708 -5.488 241.902 6.848 0.998 6.266 256.952 Paramagnetic contribution to the shielding tensor (ppm): -255.827 44.490 -53.766 34.707 -123.769 -22.395 -50.109 -19.036 -289.730 Total shielding tensor (ppm): 11.513 32.334 -56.473 29.219 118.133 -15.546 -49.111 -12.770 -32.778 Diagonalized sT*s matrix: sDSO 269.762 259.021 237.412 iso= 255.398 sPSO -236.935 -325.934 -106.458 iso= -223.109 --------------- --------------- --------------- Total 32.827 -66.913 130.954 iso= 32.289 Orientation: X -0.8068786 0.5150529 -0.2892534 Y 0.3629710 0.0459666 -0.9306660 Z 0.4660462 0.8559250 0.2240388 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.346 -10.400 -1.862 -8.962 247.563 1.557 -3.446 0.189 257.750 Paramagnetic contribution to the shielding tensor (ppm): -248.867 38.412 -53.612 31.651 -115.900 -7.705 -41.526 -10.054 -275.318 Total shielding tensor (ppm): 18.479 28.012 -55.474 22.689 131.663 -6.149 -44.972 -9.865 -17.568 Diagonalized sT*s matrix: sDSO 271.283 256.947 244.430 iso= 257.553 sPSO -247.177 -287.883 -105.025 iso= -213.362 --------------- --------------- --------------- Total 24.106 -30.937 139.405 iso= 44.191 Orientation: X 0.9608272 0.1514026 -0.2321386 Y -0.2489191 0.1031333 -0.9630176 Z -0.1218621 0.9830772 0.1367802 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.516 -10.439 -2.087 -12.843 229.982 5.373 -1.223 9.693 257.731 Paramagnetic contribution to the shielding tensor (ppm): -254.129 40.075 -58.869 43.233 -101.579 -16.413 -55.287 -21.105 -293.385 Total shielding tensor (ppm): 12.387 29.636 -60.956 30.390 128.403 -11.040 -56.510 -11.413 -35.653 Diagonalized sT*s matrix: sDSO 270.362 258.598 225.269 iso= 251.410 sPSO -230.042 -333.490 -85.561 iso= -216.364 --------------- --------------- --------------- Total 40.320 -74.891 139.708 iso= 35.046 Orientation: X -0.8044891 0.5164463 -0.2933947 Y 0.3365541 -0.0106641 -0.9416037 Z 0.4894166 0.8562532 0.1652330 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.289 -9.311 -5.395 -11.902 229.352 7.936 -5.784 5.308 263.063 Paramagnetic contribution to the shielding tensor (ppm): -242.081 41.055 -51.099 43.058 -88.056 -11.124 -52.991 -8.366 -241.535 Total shielding tensor (ppm): 20.208 31.744 -56.494 31.157 141.296 -3.187 -58.775 -3.058 21.528 Diagonalized sT*s matrix: sDSO 257.361 271.658 225.686 iso= 251.568 sPSO -296.307 -201.238 -74.126 iso= -190.557 --------------- --------------- --------------- Total -38.947 70.419 151.560 iso= 61.011 Orientation: X 0.6995270 0.6518718 0.2927886 Y -0.1038759 -0.3126113 0.9441843 Z 0.7070162 -0.6908960 -0.1509663 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.369 3.467 1.282 5.804 247.714 -5.742 -5.401 -6.730 247.176 Paramagnetic contribution to the shielding tensor (ppm): -100.026 -2.573 -5.095 0.355 -103.621 13.424 -0.144 4.649 -116.036 Total shielding tensor (ppm): 153.343 0.893 -3.813 6.160 144.093 7.682 -5.544 -2.081 131.140 Diagonalized sT*s matrix: sDSO 249.123 242.913 256.223 iso= 249.420 sPSO -119.746 -98.801 -101.136 iso= -106.561 --------------- --------------- --------------- Total 129.377 144.113 155.087 iso= 142.859 Orientation: X 0.2132679 -0.2121167 -0.9536893 Y -0.2511067 0.9314535 -0.2633245 Z 0.9441728 0.2956365 0.1453852 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.040 0.023 -0.981 0.200 232.598 0.297 -5.825 -0.395 241.340 Paramagnetic contribution to the shielding tensor (ppm): -96.738 -4.640 3.746 1.798 -83.582 -1.093 9.456 2.366 -90.336 Total shielding tensor (ppm): 153.301 -4.617 2.766 1.998 149.016 -0.796 3.632 1.972 151.004 Diagonalized sT*s matrix: sDSO 241.400 238.554 244.024 iso= 241.326 sPSO -93.787 -88.481 -88.389 iso= -90.219 --------------- --------------- --------------- Total 147.614 150.073 155.635 iso= 151.107 Orientation: X 0.4786753 -0.2996086 0.8252906 Y 0.6677963 0.7344960 -0.1206802 Z -0.5700158 0.6088927 0.5516626 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 246.142 5.558 -1.512 7.138 229.997 -1.963 6.177 -1.525 242.356 Paramagnetic contribution to the shielding tensor (ppm): -101.953 -10.728 -8.308 -10.037 -80.021 -1.064 -11.280 -0.784 -91.206 Total shielding tensor (ppm): 144.189 -5.170 -9.821 -2.899 149.975 -3.027 -5.103 -2.310 151.150 Diagonalized sT*s matrix: sDSO 247.937 229.110 241.448 iso= 239.498 sPSO -110.383 -77.253 -85.545 iso= -91.060 --------------- --------------- --------------- Total 137.555 151.856 155.903 iso= 148.438 Orientation: X 0.7904966 -0.3131375 -0.5263649 Y 0.3603181 0.9327280 -0.0137583 Z 0.4952635 -0.1787829 0.8501475 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.348 16.909 3.054 16.809 239.416 -6.762 11.171 -12.807 260.853 Paramagnetic contribution to the shielding tensor (ppm): -196.106 -62.211 6.007 -62.477 -135.916 74.364 -7.815 72.250 -301.891 Total shielding tensor (ppm): 65.242 -45.302 9.062 -45.668 103.501 67.602 3.357 59.444 -41.037 Diagonalized sT*s matrix: sDSO 270.803 264.659 226.156 iso= 253.873 sPSO -226.673 -328.600 -78.639 iso= -211.304 --------------- --------------- --------------- Total 44.129 -63.941 147.517 iso= 42.568 Orientation: X 0.8900002 -0.0206569 -0.4554919 Y 0.4363760 0.3282183 0.8377641 Z 0.1321951 -0.9443760 0.3011285 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.120 7.886 -0.346 10.703 37.477 -8.086 -2.215 -9.241 31.479 Paramagnetic contribution to the shielding tensor (ppm): -6.948 -8.010 2.155 -11.519 -13.154 6.938 4.054 9.394 -6.422 Total shielding tensor (ppm): 26.172 -0.124 1.809 -0.816 24.323 -1.147 1.839 0.153 25.057 Diagonalized sT*s matrix: sDSO 27.969 43.407 30.700 iso= 34.025 sPSO -4.289 -19.192 -3.043 iso= -8.841 --------------- --------------- --------------- Total 23.680 24.215 27.657 iso= 25.184 Orientation: X -0.5513021 0.2823835 0.7850641 Y 0.2254117 0.9563985 -0.1857190 Z 0.8032780 -0.0745753 0.5909170 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.748 -2.857 2.664 -1.857 39.066 2.902 -2.317 6.199 32.575 Paramagnetic contribution to the shielding tensor (ppm): -0.257 3.213 -2.270 1.279 -8.948 1.559 3.414 -3.244 -4.967 Total shielding tensor (ppm): 26.491 0.356 0.393 -0.578 30.118 4.461 1.096 2.955 27.608 Diagonalized sT*s matrix: sDSO 29.056 28.437 40.896 iso= 32.796 sPSO -4.358 -1.713 -8.101 iso= -4.724 --------------- --------------- --------------- Total 24.698 26.724 32.795 iso= 28.072 Orientation: X 0.3425503 0.9381342 0.0506310 Y 0.5463955 -0.2427714 0.8015697 Z -0.7642717 0.2469134 0.5957537 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.212 -1.988 4.827 0.636 31.248 1.512 1.602 2.779 42.436 Paramagnetic contribution to the shielding tensor (ppm): -2.407 1.302 -6.354 -0.804 -7.246 -1.038 -1.673 -2.354 -19.721 Total shielding tensor (ppm): 28.805 -0.687 -1.527 -0.168 24.003 0.475 -0.072 0.425 22.715 Diagonalized sT*s matrix: sDSO 41.183 32.989 30.724 iso= 34.966 sPSO -18.676 -8.928 -1.770 iso= -9.791 --------------- --------------- --------------- Total 22.508 24.061 28.954 iso= 25.174 Orientation: X 0.1160881 0.1363156 -0.9838402 Y -0.2633031 0.9593217 0.1018501 Z 0.9577030 0.2472246 0.1472581 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.501 -0.960 2.838 1.072 37.812 0.475 4.014 -2.416 41.955 Paramagnetic contribution to the shielding tensor (ppm): -5.400 -0.999 -5.964 -3.320 -14.148 -0.267 -6.808 2.640 -19.960 Total shielding tensor (ppm): 29.101 -1.959 -3.126 -2.247 23.664 0.209 -2.794 0.224 21.996 Diagonalized sT*s matrix: sDSO 42.683 38.251 33.334 iso= 38.089 sPSO -21.869 -15.072 -2.568 iso= -13.169 --------------- --------------- --------------- Total 20.815 23.179 30.767 iso= 24.920 Orientation: X 0.3779087 -0.1823576 0.9077063 Y 0.2102889 -0.9378802 -0.2759698 Z 0.9016449 0.2951720 -0.3160853 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.063 -1.310 4.738 -3.184 18.885 2.212 4.902 5.879 40.764 Paramagnetic contribution to the shielding tensor (ppm): -3.797 0.097 -6.823 1.894 5.105 -1.817 -7.096 -5.365 -17.865 Total shielding tensor (ppm): 27.265 -1.213 -2.085 -1.290 23.989 0.395 -2.194 0.514 22.899 Diagonalized sT*s matrix: sDSO 42.914 17.585 30.212 iso= 30.237 sPSO -20.890 6.016 -1.683 iso= -5.519 --------------- --------------- --------------- Total 22.024 23.601 28.529 iso= 24.718 Orientation: X 0.3831423 -0.2477253 0.8898506 Y 0.0326812 -0.9591269 -0.2810827 Z 0.9231110 0.1367760 -0.3593862 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.023 -6.961 2.552 -10.372 6.977 2.895 3.114 2.842 26.978 Paramagnetic contribution to the shielding tensor (ppm): -12.948 6.187 -3.983 9.279 18.439 -2.338 -6.060 -1.808 -0.987 Total shielding tensor (ppm): 27.075 -0.774 -1.431 -1.093 25.416 0.556 -2.945 1.034 25.992 Diagonalized sT*s matrix: sDSO 34.475 4.375 35.129 iso= 24.659 sPSO -10.197 20.646 -5.944 iso= 1.501 --------------- --------------- --------------- Total 24.277 25.021 29.185 iso= 26.161 Orientation: X -0.5902318 0.2828945 -0.7560404 Y 0.0582170 0.9490605 0.3096692 Z -0.8051318 -0.1387622 0.5766350 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.560 -1.379 0.857 -2.300 21.002 3.330 0.751 0.008 42.203 Paramagnetic contribution to the shielding tensor (ppm): -1.528 0.258 -4.908 1.551 4.477 -2.050 -2.087 0.395 -16.616 Total shielding tensor (ppm): 27.032 -1.121 -4.051 -0.749 25.479 1.279 -1.337 0.403 25.587 Diagonalized sT*s matrix: sDSO 37.664 20.504 33.596 iso= 30.588 sPSO -14.146 4.589 -4.110 iso= -4.556 --------------- --------------- --------------- Total 23.519 25.093 29.486 iso= 26.033 Orientation: X -0.6173364 0.2727018 -0.7379224 Y 0.0665390 0.9527365 0.2964215 Z -0.7838803 -0.1338912 0.6063042 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.789 -0.393 1.290 0.515 30.372 -2.903 -5.802 -2.906 42.694 Paramagnetic contribution to the shielding tensor (ppm): 3.788 0.933 -0.399 0.290 -5.126 1.242 6.628 1.262 -8.973 Total shielding tensor (ppm): 28.577 0.540 0.891 0.805 25.246 -1.661 0.826 -1.644 33.721 Diagonalized sT*s matrix: sDSO 29.669 25.753 42.433 iso= 32.618 sPSO -4.913 2.908 -8.306 iso= -3.437 --------------- --------------- --------------- Total 24.756 28.661 34.126 iso= 29.181 Orientation: X -0.2103998 0.9690156 0.1293860 Y 0.9576591 0.2308968 -0.1719757 Z 0.1965219 -0.0877241 0.9765673 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.700 -2.432 -2.263 -1.657 42.943 2.590 -3.068 0.158 30.182 Paramagnetic contribution to the shielding tensor (ppm): 1.792 0.514 2.320 0.841 -9.755 -2.966 3.408 -0.265 -3.864 Total shielding tensor (ppm): 30.493 -1.918 0.057 -0.816 33.188 -0.376 0.339 -0.107 26.318 Diagonalized sT*s matrix: sDSO 30.466 29.236 42.124 iso= 33.942 sPSO -4.162 0.688 -8.353 iso= -3.942 --------------- --------------- --------------- Total 26.304 29.923 33.771 iso= 30.000 Orientation: X -0.0351471 -0.9249220 0.3785287 Y 0.0299779 -0.3795681 -0.9246780 Z 0.9989324 -0.0211523 0.0410680 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.817 7.268 -6.468 6.191 29.739 -2.805 -11.922 -4.530 22.257 Paramagnetic contribution to the shielding tensor (ppm): -0.517 -3.592 4.133 -2.339 -2.227 -0.180 9.721 1.920 6.904 Total shielding tensor (ppm): 31.300 3.676 -2.335 3.853 27.512 -2.986 -2.201 -2.610 29.160 Diagonalized sT*s matrix: sDSO 24.992 16.759 42.062 iso= 27.938 sPSO -0.255 10.990 -6.575 iso= 1.387 --------------- --------------- --------------- Total 24.737 27.749 35.486 iso= 29.324 Orientation: X 0.3691055 0.5924502 -0.7160753 Y -0.8606265 -0.0729637 -0.5039824 Z -0.3508320 0.8022961 0.4829471 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.499 -5.840 -3.648 -4.070 33.167 1.343 -6.306 5.304 23.858 Paramagnetic contribution to the shielding tensor (ppm): 1.663 2.171 2.045 0.637 -3.754 1.736 5.233 -2.424 4.982 Total shielding tensor (ppm): 30.162 -3.669 -1.603 -3.434 29.413 3.079 -1.073 2.880 28.841 Diagonalized sT*s matrix: sDSO 26.442 20.947 38.134 iso= 28.508 sPSO -0.995 7.135 -3.249 iso= 0.964 --------------- --------------- --------------- Total 25.448 28.082 34.886 iso= 29.472 Orientation: X 0.4282975 -0.6659012 -0.6108493 Y 0.7558501 -0.1064697 0.6460301 Z -0.4952292 -0.7384036 0.4577207 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.650 3.847 -0.354 2.659 34.722 4.637 4.782 3.850 24.601 Paramagnetic contribution to the shielding tensor (ppm): 0.145 -1.763 1.332 0.298 -2.849 -1.741 -4.278 -0.887 3.639 Total shielding tensor (ppm): 26.795 2.084 0.978 2.957 31.874 2.895 0.504 2.963 28.241 Diagonalized sT*s matrix: sDSO 25.625 22.909 37.440 iso= 28.658 sPSO -0.001 4.002 -3.065 iso= 0.312 --------------- --------------- --------------- Total 25.624 26.911 34.375 iso= 28.970 Orientation: X 0.8257289 0.4601415 0.3262540 Y -0.4787781 0.2659342 0.8366902 Z 0.2982338 -0.8470825 0.4398952 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.953 -3.780 3.294 -1.007 22.828 -1.942 10.899 -0.011 19.018 Paramagnetic contribution to the shielding tensor (ppm): -5.833 2.350 0.024 -1.019 2.488 0.627 -8.246 -1.060 9.717 Total shielding tensor (ppm): 33.120 -1.430 3.318 -2.026 25.316 -1.315 2.653 -1.070 28.735 Diagonalized sT*s matrix: sDSO 22.332 17.671 40.796 iso= 26.933 sPSO 2.509 9.585 -5.722 iso= 2.124 --------------- --------------- --------------- Total 24.841 27.256 35.075 iso= 29.057 Orientation: X 0.1262370 -0.4807287 0.8677351 Y 0.9727156 -0.1116540 -0.2033662 Z 0.1946501 0.8697318 0.4535174 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.927 3.335 2.650 2.381 23.596 -5.764 9.968 -8.301 42.877 Paramagnetic contribution to the shielding tensor (ppm): -0.250 -2.202 -1.632 -1.235 0.060 5.869 -9.519 7.887 -17.820 Total shielding tensor (ppm): 26.677 1.133 1.018 1.146 23.656 0.105 0.448 -0.414 25.057 Diagonalized sT*s matrix: sDSO 19.393 42.274 31.734 iso= 31.134 sPSO 3.800 -17.328 -4.482 iso= -6.003 --------------- --------------- --------------- Total 23.193 24.946 27.252 iso= 25.130 Orientation: X -0.3450409 -0.2087424 0.9150811 Y 0.9139167 -0.2967865 0.2769008 Z 0.2137827 0.9318500 0.2931767 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 41.891 154.827 1 C 134.175 20.349 2 C 32.289 147.997 3 C 44.191 142.820 4 C 35.046 156.993 5 C 61.011 135.824 6 C 142.859 18.342 7 C 151.107 6.792 8 C 148.438 11.198 9 C 42.568 157.423 10 H 25.184 3.709 11 H 28.072 7.084 12 H 25.174 5.670 13 H 24.920 8.770 14 H 24.718 5.717 15 H 26.161 4.536 16 H 26.033 5.180 17 H 29.181 7.418 18 H 30.000 5.658 19 H 29.324 9.243 20 H 29.472 8.121 21 H 28.970 8.108 22 H 29.057 9.026 23 H 25.130 3.182 NMR shielding tensor and spin rotation calculation done in 3.7 sec Maximum memory used throughout the entire PROP-calculation: 139.2 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 ... 234.334 sec (= 3.906 min) Startup calculation ... 5.886 sec (= 0.098 min) 2.5 % SCF iterations ... 111.830 sec (= 1.864 min) 47.7 % Property integrals ... 102.570 sec (= 1.710 min) 43.8 % SCF Response ... 9.326 sec (= 0.155 min) 4.0 % Property calculations ... 4.721 sec (= 0.079 min) 2.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 55 seconds 85 msec