diff --git a/Vanilla/m-Coumaricacid/orca.nmrspec b/Vanilla/m-Coumaricacid/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/m-Coumaricacid/orca_nmr.out b/Vanilla/m-Coumaricacid/orca_nmr.out new file mode 100644 index 0000000..69f6498 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_nmr.out @@ -0,0 +1,2926 @@ + + ***************** + * 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 Jul 16 12:02:51 2026 + * Host name: algochem-pc1 + * Process ID: 26120 + * Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O 4.579374 0.385663 -0.048745 + C 3.544755 -0.498489 0.016542 + C 2.239493 0.193213 -0.040537 + C 1.090098 -0.526312 0.010773 + C -0.282443 -0.025993 -0.031257 + C -0.601400 1.349489 -0.133565 + C -1.939905 1.755993 -0.168112 + C -2.983250 0.821444 -0.102963 + C -2.682165 -0.551593 -0.001128 + O -3.722041 -1.425720 0.059106 + C -1.338534 -0.964391 0.034165 + O 3.718244 -1.704662 0.110051 + H 5.389833 -0.166187 -0.003387 + H 2.256300 1.290166 -0.124288 + H 1.214014 -1.620948 0.094671 + H 0.200834 2.098839 -0.185567 + H -2.182420 2.826602 -0.247704 + H -4.037675 1.131754 -0.129482 + H -3.364965 -2.330855 0.126202 + H -1.098149 -2.038012 0.114320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115 + 1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260 + 2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604 + 3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358 + 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 + 5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401 + 6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686 + 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 + 8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132 + 9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694 + 10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562 + 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 + 12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401 + 13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870 + 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 + 15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671 + 16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093 + 17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686 + 18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487 + 19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362506376731 0.00000000 0.00000000 + C 2 1 0 1.478316122380 111.40648627 0.00000000 + C 3 2 1 1.357003245298 119.88780528 179.95396692 + C 4 3 2 1.461490478704 127.79623059 179.96862322 + C 5 4 3 1.415680481972 123.11237907 359.84880773 + C 6 5 4 1.399297906898 119.97059905 180.02158909 + C 7 6 5 1.402210759703 121.12995993 0.00000000 + C 8 7 6 1.409344935713 119.58473044 0.00000000 + O 9 8 7 1.359804486778 117.78149935 180.02324558 + C 9 8 7 1.406055492793 119.47120655 0.02316444 + O 2 1 3 1.222168430345 122.43198805 179.99692690 + H 1 2 3 0.981549571517 105.06651930 179.97137296 + H 3 2 1 1.100273870206 117.12531607 359.95067339 + H 4 3 2 1.104817641946 115.67179124 0.00000000 + H 6 5 4 1.099003649339 120.09531939 0.00000000 + H 7 6 5 1.100614393223 119.67920357 179.99882191 + H 8 7 6 1.099457881906 121.62562736 180.00207329 + H 10 9 8 0.975333025800 108.64130012 179.96117695 + H 11 9 8 1.103119134043 119.72240170 179.96966938 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.574763907744 0.00000000 0.00000000 + C 2 1 0 2.793612610659 111.40648627 0.00000000 + C 3 2 1 2.564364496456 119.88780528 179.95396692 + C 4 3 2 2.761816752084 127.79623059 179.96862322 + C 5 4 3 2.675248404065 123.11237907 359.84880773 + C 6 5 4 2.644289823807 119.97059905 180.02158909 + C 7 6 5 2.649794317876 121.12995993 0.00000000 + C 8 7 6 2.663275956726 119.58473044 0.00000000 + O 9 8 7 2.569658075687 117.78149935 180.02324558 + C 9 8 7 2.657059810475 119.47120655 0.02316444 + O 2 1 3 2.309563622876 122.43198805 179.99692690 + H 1 2 3 1.854859877035 105.06651930 179.97137296 + H 3 2 1 2.079216287000 117.12531607 359.95067339 + H 4 3 2 2.087802771203 115.67179124 0.00000000 + H 6 5 4 2.076815917430 120.09531939 0.00000000 + H 7 6 5 2.079859782244 119.67920357 179.99882191 + H 8 7 6 2.077674292584 121.62562736 180.00207329 + H 10 9 8 1.843112308132 108.64130012 179.96117695 + H 11 9 8 2.084593056429 119.72240170 179.96966938 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 1128 +Number of shells ... 328 +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 ... 5035 + # of shells in Aux-J ... 1139 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5035 + # of shells in Aux-JK ... 1139 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5035 + # of shells in Aux-C ... 1139 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 328 + => 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 ... 53956 +Shell pairs after pre-screening ... 37894 +Total number of primitive shell pairs ... 136092 +Primitive shell pairs kept ... 69073 + la=0 lb=0: 3391 shell pairs + la=1 lb=0: 8719 shell pairs + la=1 lb=1: 5564 shell pairs + la=2 lb=0: 4369 shell pairs + la=2 lb=1: 5530 shell pairs + la=2 lb=2: 1417 shell pairs + la=3 lb=0: 2101 shell pairs + la=3 lb=1: 2611 shell pairs + la=3 lb=2: 1295 shell pairs + la=3 lb=3: 315 shell pairs + la=4 lb=0: 798 shell pairs + la=4 lb=1: 998 shell pairs + la=4 lb=2: 504 shell pairs + la=4 lb=3: 231 shell pairs + la=4 lb=4: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 1128 fit in memory +:Max Core in MB = 4096.00 + MB in use = 56.18 + MB left = 4039.82 + MB needed = 19.43 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.244e-06 +Time for diagonalization ... 0.143 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.131 sec +Total time needed ... 0.284 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 ... 102800 +Total number of batches ... 1616 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5140 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 108.8 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 .... 5035 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1128 + Nuclear Repulsion ENuc .... 614.9051772208 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 ( 0.3 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 = 85.998707479 + EX = -72.797221143 + EC = -2.868620063 + EX+EC = -75.665841206 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 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_nmr.en.tmp) **** +Finished Guess after 2.0 sec +Maximum memory used throughout the entire GUESS-calculation: 101.1 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 -573.4976241276084465 0.00e+00 1.17e-03 4.37e-02 2.85e-01 0.700 7.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization + Will do a full diagonalization + 2 -573.6464370578354419 -1.49e-01 8.66e-04 2.58e-02 8.47e-02 0.700 6.2 + ***Turning on AO-DIIS*** + 3 -573.6972077010854036 -5.08e-02 5.40e-04 1.63e-02 2.79e-02 0.700 5.8 + 4 -573.7282441656794845 -3.10e-02 1.18e-03 3.52e-02 1.48e-02 0.000 5.9 + 5 -573.7987944380184899 -7.06e-02 1.72e-04 4.23e-03 6.96e-03 0.000 6.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -573.7993239732819575 -5.30e-04 8.80e-05 2.19e-03 2.19e-03 4.3 + *** Restarting incremental Fock matrix formation *** + 7 -573.7993651639766313 -4.12e-05 7.88e-05 2.36e-03 5.31e-04 3.6 + 8 -573.7993187522132530 4.64e-05 2.14e-05 9.19e-04 1.35e-03 3.1 + 9 -573.7993775171668176 -5.88e-05 1.11e-05 2.59e-04 9.87e-05 3.1 + 10 -573.7993761512390165 1.37e-06 3.89e-06 1.02e-04 2.39e-04 3.9 + 11 -573.7993780392654344 -1.89e-06 3.24e-06 7.58e-05 4.26e-05 3.7 + 12 -573.7993779431795929 9.61e-08 1.36e-06 4.53e-05 6.55e-05 3.8 + 13 -573.7993780724872295 -1.29e-07 2.02e-06 5.46e-05 7.62e-06 3.4 + 14 -573.7993780081372961 6.43e-08 9.94e-07 2.06e-05 1.14e-05 3.7 + 15 -573.7993781153635382 -1.07e-07 1.70e-06 5.51e-05 4.17e-06 3.3 + 16 -573.7993781816873025 -6.63e-08 1.60e-06 4.39e-05 7.23e-06 3.5 + 17 -573.7993781198844090 6.18e-08 1.74e-06 3.43e-05 1.77e-06 3.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -573.79937806407736 Eh -15613.87487 eV + +Components: +Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV +Electronic Energy : -1188.70455528492448 Eh -32346.29540 eV +One Electron Energy: -1999.28230396969889 Eh -54403.23730 eV +Two Electron Energy: 810.57774868477452 Eh 22056.94189 eV + +Virial components: +Potential Energy : -1145.01898526075638 Eh -31157.55061 eV +Kinetic Energy : 571.21960719667914 Eh 15543.67574 eV +Virial Ratio : 2.00451625055390 + +DFT components: +N(Alpha) : 43.000059925759 electrons +N(Beta) : 43.000059925759 electrons +N(Total) : 86.000119851519 electrons +E(X) : -74.784203152725 Eh +E(C) : -2.885372263378 Eh +E(XC) : -77.669575416103 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.1803e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4337e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7408e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7705e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.0088e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.932355 -515.1756 + 1 2.0000 -18.930840 -515.1343 + 2 2.0000 -18.867715 -513.4166 + 3 2.0000 -10.113347 -275.1982 + 4 2.0000 -10.068222 -273.9703 + 5 2.0000 -10.022875 -272.7363 + 6 2.0000 -10.022618 -272.7293 + 7 2.0000 -10.012847 -272.4634 + 8 2.0000 -10.011910 -272.4379 + 9 2.0000 -10.010669 -272.4041 + 10 2.0000 -10.007934 -272.3297 + 11 2.0000 -10.005848 -272.2730 + 12 2.0000 -1.031182 -28.0599 + 13 2.0000 -1.012231 -27.5442 + 14 2.0000 -0.942268 -25.6404 + 15 2.0000 -0.809645 -22.0316 + 16 2.0000 -0.753342 -20.4995 + 17 2.0000 -0.704473 -19.1697 + 18 2.0000 -0.694658 -18.9026 + 19 2.0000 -0.624902 -17.0044 + 20 2.0000 -0.587849 -15.9962 + 21 2.0000 -0.564375 -15.3574 + 22 2.0000 -0.526813 -14.3353 + 23 2.0000 -0.486841 -13.2476 + 24 2.0000 -0.480344 -13.0708 + 25 2.0000 -0.458863 -12.4863 + 26 2.0000 -0.438231 -11.9249 + 27 2.0000 -0.427100 -11.6220 + 28 2.0000 -0.407971 -11.1015 + 29 2.0000 -0.402875 -10.9628 + 30 2.0000 -0.394213 -10.7271 + 31 2.0000 -0.386032 -10.5045 + 32 2.0000 -0.372625 -10.1396 + 33 2.0000 -0.360737 -9.8162 + 34 2.0000 -0.347451 -9.4546 + 35 2.0000 -0.331303 -9.0152 + 36 2.0000 -0.330545 -8.9946 + 37 2.0000 -0.317892 -8.6503 + 38 2.0000 -0.287765 -7.8305 + 39 2.0000 -0.275415 -7.4944 + 40 2.0000 -0.239424 -6.5151 + 41 2.0000 -0.231039 -6.2869 + 42 2.0000 -0.211919 -5.7666 + 43 0.0000 -0.104791 -2.8515 + 44 0.0000 -0.046721 -1.2713 + 45 0.0000 -0.021931 -0.5968 + 46 0.0000 -0.020931 -0.5696 + 47 0.0000 -0.005586 -0.1520 + 48 0.0000 0.001691 0.0460 + 49 0.0000 0.017518 0.4767 + 50 0.0000 0.021414 0.5827 + 51 0.0000 0.036253 0.9865 + 52 0.0000 0.037282 1.0145 + 53 0.0000 0.046849 1.2748 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.358139 + 1 C : 0.494643 + 2 C : -0.281863 + 3 C : 0.029062 + 4 C : 0.022006 + 5 C : -0.124225 + 6 C : -0.104259 + 7 C : -0.203345 + 8 C : 0.212377 + 9 O : -0.332350 + 10 C : -0.102866 + 11 O : -0.449148 + 12 H : 0.286590 + 13 H : 0.098352 + 14 H : 0.105892 + 15 H : 0.117784 + 16 H : 0.099346 + 17 H : 0.140788 + 18 H : 0.265402 + 19 H : 0.083952 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.745406 s : 3.745406 + pz : 1.741090 p : 4.577033 + px : 1.242927 + py : 1.593016 + dz2 : 0.004762 d : 0.032585 + dxz : 0.003646 + dyz : 0.005681 + dx2y2 : 0.004368 + dxy : 0.014128 + f0 : 0.000396 f : 0.002847 + f+1 : 0.000502 + f-1 : 0.000330 + f+2 : 0.000052 + f-2 : 0.000320 + f+3 : 0.000424 + f-3 : 0.000822 + g0 : 0.000020 g : 0.000268 + g+1 : 0.000012 + g-1 : 0.000018 + g+2 : 0.000005 + g-2 : 0.000046 + g+3 : 0.000006 + g-3 : 0.000021 + g+4 : 0.000079 + g-4 : 0.000063 + + 1 C s : 3.046183 s : 3.046183 + pz : 0.771017 p : 2.198770 + px : 0.760133 + py : 0.667620 + dz2 : 0.015100 d : 0.242379 + dxz : 0.029840 + dyz : 0.056188 + dx2y2 : 0.063873 + dxy : 0.077377 + f0 : 0.002085 f : 0.016514 + f+1 : 0.000671 + f-1 : 0.000830 + f+2 : 0.001872 + f-2 : 0.002487 + f+3 : 0.006179 + f-3 : 0.002389 + g0 : 0.000046 g : 0.001511 + g+1 : 0.000079 + g-1 : 0.000194 + g+2 : 0.000090 + g-2 : 0.000091 + g+3 : 0.000042 + g-3 : 0.000188 + g+4 : 0.000391 + g-4 : 0.000390 + + 2 C s : 3.302581 s : 3.302581 + pz : 1.003928 p : 2.896826 + px : 0.900490 + py : 0.992409 + dz2 : 0.005923 d : 0.074003 + dxz : 0.017367 + dyz : 0.008231 + dx2y2 : 0.025482 + dxy : 0.017001 + f0 : 0.001184 f : 0.007877 + f+1 : 0.000864 + f-1 : 0.000940 + f+2 : 0.000466 + f-2 : 0.000682 + f+3 : 0.002086 + f-3 : 0.001656 + g0 : 0.000020 g : 0.000575 + g+1 : 0.000039 + g-1 : 0.000027 + g+2 : 0.000035 + g-2 : 0.000044 + g+3 : 0.000003 + g-3 : 0.000095 + g+4 : 0.000165 + g-4 : 0.000146 + + 3 C s : 3.247102 s : 3.247102 + pz : 0.866257 p : 2.643060 + px : 0.791354 + py : 0.985448 + dz2 : 0.004321 d : 0.072084 + dxz : 0.027499 + dyz : 0.005550 + dx2y2 : 0.018073 + dxy : 0.016641 + f0 : 0.001038 f : 0.008120 + f+1 : 0.000673 + f-1 : 0.000756 + f+2 : 0.000575 + f-2 : 0.000832 + f+3 : 0.002497 + f-3 : 0.001749 + g0 : 0.000021 g : 0.000571 + g+1 : 0.000058 + g-1 : 0.000023 + g+2 : 0.000032 + g-2 : 0.000041 + g+3 : 0.000009 + g-3 : 0.000084 + g+4 : 0.000157 + g-4 : 0.000146 + + 4 C s : 3.327882 s : 3.327882 + pz : 0.937005 p : 2.536947 + px : 0.790250 + py : 0.809691 + dz2 : 0.003340 d : 0.101235 + dxz : 0.024135 + dyz : 0.027850 + dx2y2 : 0.028895 + dxy : 0.017013 + f0 : 0.001659 f : 0.011245 + f+1 : 0.000783 + f-1 : 0.000828 + f+2 : 0.000892 + f-2 : 0.000994 + f+3 : 0.003326 + f-3 : 0.002764 + g0 : 0.000027 g : 0.000685 + g+1 : 0.000043 + g-1 : 0.000049 + g+2 : 0.000039 + g-2 : 0.000042 + g+3 : 0.000043 + g-3 : 0.000086 + g+4 : 0.000174 + g-4 : 0.000182 + + 5 C s : 3.230721 s : 3.230721 + pz : 0.967857 p : 2.810434 + px : 0.922900 + py : 0.919677 + dz2 : 0.006248 d : 0.073694 + dxz : 0.015493 + dyz : 0.015751 + dx2y2 : 0.009720 + dxy : 0.026481 + f0 : 0.001203 f : 0.008802 + f+1 : 0.000822 + f-1 : 0.000967 + f+2 : 0.001102 + f-2 : 0.000389 + f+3 : 0.002272 + f-3 : 0.002046 + g0 : 0.000021 g : 0.000574 + g+1 : 0.000037 + g-1 : 0.000033 + g+2 : 0.000044 + g-2 : 0.000033 + g+3 : 0.000040 + g-3 : 0.000058 + g+4 : 0.000168 + g-4 : 0.000140 + + 6 C s : 3.190804 s : 3.190804 + pz : 0.934566 p : 2.826745 + px : 0.874473 + py : 1.017706 + dz2 : 0.005000 d : 0.077208 + dxz : 0.024983 + dyz : 0.007962 + dx2y2 : 0.024740 + dxy : 0.014523 + f0 : 0.001191 f : 0.008902 + f+1 : 0.000828 + f-1 : 0.000955 + f+2 : 0.000534 + f-2 : 0.001068 + f+3 : 0.002276 + f-3 : 0.002051 + g0 : 0.000021 g : 0.000600 + g+1 : 0.000052 + g-1 : 0.000028 + g+2 : 0.000035 + g-2 : 0.000043 + g+3 : 0.000037 + g-3 : 0.000062 + g+4 : 0.000156 + g-4 : 0.000166 + + 7 C s : 3.227503 s : 3.227503 + pz : 0.978066 p : 2.890063 + px : 1.021805 + py : 0.890192 + dz2 : 0.005577 d : 0.076511 + dxz : 0.009155 + dyz : 0.021222 + dx2y2 : 0.029199 + dxy : 0.011359 + f0 : 0.001228 f : 0.008679 + f+1 : 0.001051 + f-1 : 0.000947 + f+2 : 0.000638 + f-2 : 0.000878 + f+3 : 0.002066 + f-3 : 0.001871 + g0 : 0.000021 g : 0.000589 + g+1 : 0.000029 + g-1 : 0.000041 + g+2 : 0.000042 + g-2 : 0.000039 + g+3 : 0.000037 + g-3 : 0.000062 + g+4 : 0.000151 + g-4 : 0.000165 + + 8 C s : 3.191081 s : 3.191081 + pz : 0.931221 p : 2.425334 + px : 0.747934 + py : 0.746179 + dz2 : 0.008050 d : 0.155736 + dxz : 0.037766 + dyz : 0.033882 + dx2y2 : 0.032016 + dxy : 0.044022 + f0 : 0.002123 f : 0.014471 + f+1 : 0.000917 + f-1 : 0.000957 + f+2 : 0.001009 + f-2 : 0.002394 + f+3 : 0.003554 + f-3 : 0.003516 + g0 : 0.000034 g : 0.001001 + g+1 : 0.000106 + g-1 : 0.000087 + g+2 : 0.000064 + g-2 : 0.000056 + g+3 : 0.000055 + g-3 : 0.000102 + g+4 : 0.000246 + g-4 : 0.000251 + + 9 O s : 3.714845 s : 3.714845 + pz : 1.777706 p : 4.578074 + px : 1.551527 + py : 1.248841 + dz2 : 0.004272 d : 0.036091 + dxz : 0.007444 + dyz : 0.004022 + dx2y2 : 0.009845 + dxy : 0.010508 + f0 : 0.000424 f : 0.003063 + f+1 : 0.000394 + f-1 : 0.000537 + f+2 : 0.000046 + f-2 : 0.000345 + f+3 : 0.000678 + f-3 : 0.000638 + g0 : 0.000020 g : 0.000278 + g+1 : 0.000022 + g-1 : 0.000010 + g+2 : 0.000012 + g-2 : 0.000042 + g+3 : 0.000010 + g-3 : 0.000018 + g+4 : 0.000069 + g-4 : 0.000075 + + 10 C s : 3.249578 s : 3.249578 + pz : 0.998811 p : 2.774846 + px : 0.838594 + py : 0.937441 + dz2 : 0.006630 d : 0.069106 + dxz : 0.023311 + dyz : 0.006687 + dx2y2 : 0.022890 + dxy : 0.009587 + f0 : 0.001326 f : 0.008770 + f+1 : 0.000872 + f-1 : 0.000992 + f+2 : 0.000571 + f-2 : 0.001014 + f+3 : 0.002219 + f-3 : 0.001777 + g0 : 0.000021 g : 0.000567 + g+1 : 0.000048 + g-1 : 0.000025 + g+2 : 0.000034 + g-2 : 0.000039 + g+3 : 0.000034 + g-3 : 0.000063 + g+4 : 0.000150 + g-4 : 0.000152 + + 11 O s : 3.755736 s : 3.755736 + pz : 1.432213 p : 4.643755 + px : 1.792274 + py : 1.419268 + dz2 : 0.005190 d : 0.044988 + dxz : 0.000854 + dyz : 0.014288 + dx2y2 : 0.014452 + dxy : 0.010204 + f0 : 0.000410 f : 0.004294 + f+1 : 0.000068 + f-1 : 0.000754 + f+2 : 0.000724 + f-2 : 0.000098 + f+3 : 0.000940 + f-3 : 0.001301 + g0 : 0.000027 g : 0.000374 + g+1 : 0.000002 + g-1 : 0.000062 + g+2 : 0.000054 + g-2 : 0.000013 + g+3 : 0.000011 + g-3 : 0.000043 + g+4 : 0.000091 + g-4 : 0.000071 + + 12 H s : 0.626760 s : 0.626760 + pz : 0.032512 p : 0.077483 + px : 0.015666 + py : 0.029304 + dz2 : 0.000446 d : 0.008849 + dxz : 0.002697 + dyz : 0.001353 + dx2y2 : 0.002063 + dxy : 0.002291 + f0 : 0.000027 f : 0.000318 + f+1 : 0.000053 + f-1 : 0.000024 + f+2 : 0.000009 + f-2 : 0.000035 + f+3 : 0.000057 + f-3 : 0.000114 + + 13 H s : 0.846666 s : 0.846666 + pz : 0.016776 p : 0.049426 + px : 0.012297 + py : 0.020353 + dz2 : 0.000696 d : 0.005472 + dxz : 0.000057 + dyz : 0.001412 + dx2y2 : 0.001742 + dxy : 0.001565 + f0 : 0.000002 f : 0.000084 + f+1 : -0.000000 + f-1 : 0.000033 + f+2 : 0.000002 + f-2 : -0.000000 + f+3 : -0.000006 + f-3 : 0.000053 + + 14 H s : 0.837006 s : 0.837006 + pz : 0.013711 p : 0.051260 + px : 0.015218 + py : 0.022331 + dz2 : 0.000665 d : 0.005755 + dxz : 0.000120 + dyz : 0.001277 + dx2y2 : 0.001897 + dxy : 0.001797 + f0 : 0.000001 f : 0.000086 + f+1 : 0.000000 + f-1 : 0.000032 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000004 + f-3 : 0.000046 + + 15 H s : 0.828078 s : 0.828078 + pz : 0.017815 p : 0.048908 + px : 0.017638 + py : 0.013455 + dz2 : 0.000689 d : 0.005147 + dxz : 0.000712 + dyz : 0.000605 + dx2y2 : 0.001521 + dxy : 0.001620 + f0 : 0.000001 f : 0.000083 + f+1 : 0.000018 + f-1 : 0.000016 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000018 + f-3 : 0.000030 + + 16 H s : 0.848646 s : 0.848646 + pz : 0.016966 p : 0.046921 + px : 0.010703 + py : 0.019252 + dz2 : 0.000650 d : 0.005006 + dxz : 0.000116 + dyz : 0.001194 + dx2y2 : 0.001504 + dxy : 0.001541 + f0 : 0.000001 f : 0.000081 + f+1 : 0.000001 + f-1 : 0.000031 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000016 + f-3 : 0.000031 + + 17 H s : 0.808964 s : 0.808964 + pz : 0.016250 p : 0.045092 + px : 0.019048 + py : 0.009794 + dz2 : 0.000686 d : 0.005075 + dxz : 0.001170 + dyz : 0.000106 + dx2y2 : 0.001492 + dxy : 0.001622 + f0 : 0.000001 f : 0.000082 + f+1 : 0.000032 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000020 + f-3 : 0.000028 + + 18 H s : 0.633897 s : 0.633897 + pz : 0.038358 p : 0.090630 + px : 0.029523 + py : 0.022749 + dz2 : 0.000571 d : 0.009736 + dxz : 0.000607 + dyz : 0.003870 + dx2y2 : 0.001451 + dxy : 0.003237 + f0 : 0.000033 f : 0.000335 + f+1 : 0.000011 + f-1 : 0.000072 + f+2 : 0.000030 + f-2 : 0.000020 + f+3 : 0.000097 + f-3 : 0.000073 + + 19 H s : 0.861301 s : 0.861301 + pz : 0.018696 p : 0.049310 + px : 0.011172 + py : 0.019442 + dz2 : 0.000693 d : 0.005351 + dxz : 0.000126 + dyz : 0.001236 + dx2y2 : 0.001635 + dxy : 0.001661 + f0 : 0.000002 f : 0.000085 + f+1 : 0.000002 + f-1 : 0.000031 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000019 + f-3 : 0.000030 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.583774 + 1 C : -0.620289 + 2 C : 0.092072 + 3 C : 0.115554 + 4 C : -0.097891 + 5 C : 0.097474 + 6 C : 0.084191 + 7 C : 0.107252 + 8 C : -0.255950 + 9 O : 0.593558 + 10 C : 0.112401 + 11 O : 0.241502 + 12 H : -0.318754 + 13 H : -0.076739 + 14 H : -0.055604 + 15 H : -0.072450 + 16 H : -0.068411 + 17 H : -0.066878 + 18 H : -0.325787 + 19 H : -0.069026 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.028221 s : 3.028221 + pz : 1.469972 p : 4.188023 + px : 1.239339 + py : 1.478711 + dz2 : 0.023533 d : 0.178831 + dxz : 0.019009 + dyz : 0.015181 + dx2y2 : 0.055189 + dxy : 0.065918 + f0 : 0.001508 f : 0.019854 + f+1 : 0.001966 + f-1 : 0.001161 + f+2 : 0.000157 + f-2 : 0.002541 + f+3 : 0.006196 + f-3 : 0.006326 + g0 : 0.000085 g : 0.001296 + g+1 : 0.000132 + g-1 : 0.000094 + g+2 : 0.000105 + g-2 : 0.000230 + g+3 : 0.000064 + g-3 : 0.000122 + g+4 : 0.000118 + g-4 : 0.000347 + + 1 C s : 2.567627 s : 2.567627 + pz : 0.699381 p : 2.615133 + px : 0.897105 + py : 1.018647 + dz2 : 0.100818 d : 1.221973 + dxz : 0.123429 + dyz : 0.219503 + dx2y2 : 0.336814 + dxy : 0.441410 + f0 : 0.010138 f : 0.200164 + f+1 : 0.008475 + f-1 : 0.017011 + f+2 : 0.022704 + f-2 : 0.023532 + f+3 : 0.075403 + f-3 : 0.042902 + g0 : 0.000733 g : 0.015391 + g+1 : 0.000841 + g-1 : 0.002786 + g+2 : 0.001518 + g-2 : 0.001978 + g+3 : 0.000354 + g-3 : 0.000962 + g+4 : 0.003116 + g-4 : 0.003103 + + 2 C s : 2.561510 s : 2.561510 + pz : 0.806126 p : 2.790765 + px : 0.993092 + py : 0.991546 + dz2 : 0.047170 d : 0.500570 + dxz : 0.068501 + dyz : 0.024030 + dx2y2 : 0.204194 + dxy : 0.156675 + f0 : 0.002938 f : 0.052188 + f+1 : 0.004971 + f-1 : 0.004225 + f+2 : 0.002855 + f-2 : 0.006208 + f+3 : 0.018485 + f-3 : 0.012506 + g0 : 0.000139 g : 0.002896 + g+1 : 0.000313 + g-1 : 0.000205 + g+2 : 0.000444 + g-2 : 0.000389 + g+3 : 0.000026 + g-3 : 0.000179 + g+4 : 0.000730 + g-4 : 0.000471 + + 3 C s : 2.553199 s : 2.553199 + pz : 0.721549 p : 2.719021 + px : 1.009361 + py : 0.988111 + dz2 : 0.045790 d : 0.554073 + dxz : 0.115044 + dyz : 0.020977 + dx2y2 : 0.217624 + dxy : 0.154639 + f0 : 0.002719 f : 0.055168 + f+1 : 0.005166 + f-1 : 0.003716 + f+2 : 0.003732 + f-2 : 0.007669 + f+3 : 0.019120 + f-3 : 0.013045 + g0 : 0.000129 g : 0.002984 + g+1 : 0.000499 + g-1 : 0.000189 + g+2 : 0.000457 + g-2 : 0.000357 + g+3 : 0.000043 + g-3 : 0.000139 + g+4 : 0.000712 + g-4 : 0.000460 + + 4 C s : 2.545694 s : 2.545694 + pz : 0.786263 p : 2.765712 + px : 0.973962 + py : 1.005487 + dz2 : 0.057435 d : 0.710296 + dxz : 0.090973 + dyz : 0.111203 + dx2y2 : 0.220940 + dxy : 0.229745 + f0 : 0.004423 f : 0.072777 + f+1 : 0.004944 + f-1 : 0.004829 + f+2 : 0.007624 + f-2 : 0.009272 + f+3 : 0.023895 + f-3 : 0.017790 + g0 : 0.000130 g : 0.003412 + g+1 : 0.000357 + g-1 : 0.000436 + g+2 : 0.000389 + g-2 : 0.000418 + g+3 : 0.000106 + g-3 : 0.000178 + g+4 : 0.000688 + g-4 : 0.000710 + + 5 C s : 2.545613 s : 2.545613 + pz : 0.788977 p : 2.761655 + px : 0.993441 + py : 0.979237 + dz2 : 0.046544 d : 0.536277 + dxz : 0.058578 + dyz : 0.062504 + dx2y2 : 0.152871 + dxy : 0.215780 + f0 : 0.002778 f : 0.056093 + f+1 : 0.004540 + f-1 : 0.004628 + f+2 : 0.009125 + f-2 : 0.002848 + f+3 : 0.017256 + f-3 : 0.014918 + g0 : 0.000135 g : 0.002888 + g+1 : 0.000313 + g-1 : 0.000288 + g+2 : 0.000395 + g-2 : 0.000450 + g+3 : 0.000080 + g-3 : 0.000092 + g+4 : 0.000756 + g-4 : 0.000379 + + 6 C s : 2.552994 s : 2.552994 + pz : 0.768375 p : 2.749931 + px : 1.003737 + py : 0.977819 + dz2 : 0.044009 d : 0.553416 + dxz : 0.108893 + dyz : 0.027821 + dx2y2 : 0.207842 + dxy : 0.164851 + f0 : 0.002649 f : 0.056540 + f+1 : 0.004600 + f-1 : 0.004287 + f+2 : 0.004185 + f-2 : 0.008887 + f+3 : 0.017120 + f-3 : 0.014812 + g0 : 0.000126 g : 0.002928 + g+1 : 0.000471 + g-1 : 0.000214 + g+2 : 0.000427 + g-2 : 0.000405 + g+3 : 0.000059 + g-3 : 0.000095 + g+4 : 0.000524 + g-4 : 0.000606 + + 7 C s : 2.551756 s : 2.551756 + pz : 0.792429 p : 2.763102 + px : 0.986916 + py : 0.983757 + dz2 : 0.047231 d : 0.519644 + dxz : 0.031487 + dyz : 0.087546 + dx2y2 : 0.194882 + dxy : 0.158499 + f0 : 0.002865 f : 0.055319 + f+1 : 0.004582 + f-1 : 0.004729 + f+2 : 0.005116 + f-2 : 0.007116 + f+3 : 0.016688 + f-3 : 0.014223 + g0 : 0.000141 g : 0.002927 + g+1 : 0.000227 + g-1 : 0.000380 + g+2 : 0.000463 + g-2 : 0.000370 + g+3 : 0.000064 + g-3 : 0.000135 + g+4 : 0.000431 + g-4 : 0.000715 + + 8 C s : 2.544589 s : 2.544589 + pz : 0.784496 p : 2.665837 + px : 0.942943 + py : 0.938397 + dz2 : 0.074628 d : 0.910417 + dxz : 0.149299 + dyz : 0.130786 + dx2y2 : 0.274176 + dxy : 0.281527 + f0 : 0.007592 f : 0.127230 + f+1 : 0.009510 + f-1 : 0.007562 + f+2 : 0.009760 + f-2 : 0.023051 + f+3 : 0.034878 + f-3 : 0.034877 + g0 : 0.000360 g : 0.007878 + g+1 : 0.001137 + g-1 : 0.000860 + g+2 : 0.000671 + g-2 : 0.001064 + g+3 : 0.000194 + g-3 : 0.000502 + g+4 : 0.001521 + g-4 : 0.001568 + + 9 O s : 3.010550 s : 3.010550 + pz : 1.505033 p : 4.182084 + px : 1.431930 + py : 1.245121 + dz2 : 0.020661 d : 0.192091 + dxz : 0.026370 + dyz : 0.019104 + dx2y2 : 0.070318 + dxy : 0.055637 + f0 : 0.002082 f : 0.020326 + f+1 : 0.001021 + f-1 : 0.002012 + f+2 : 0.000417 + f-2 : 0.002691 + f+3 : 0.007560 + f-3 : 0.004544 + g0 : 0.000077 g : 0.001392 + g+1 : 0.000136 + g-1 : 0.000137 + g+2 : 0.000157 + g-2 : 0.000190 + g+3 : 0.000109 + g-3 : 0.000138 + g+4 : 0.000080 + g-4 : 0.000367 + + 10 C s : 2.544616 s : 2.544616 + pz : 0.807910 p : 2.761668 + px : 0.986428 + py : 0.967331 + dz2 : 0.049092 d : 0.522468 + dxz : 0.096458 + dyz : 0.025619 + dx2y2 : 0.197482 + dxy : 0.153817 + f0 : 0.002979 f : 0.055914 + f+1 : 0.005078 + f-1 : 0.004373 + f+2 : 0.004217 + f-2 : 0.008165 + f+3 : 0.016469 + f-3 : 0.014633 + g0 : 0.000132 g : 0.002933 + g+1 : 0.000431 + g-1 : 0.000200 + g+2 : 0.000456 + g-2 : 0.000376 + g+3 : 0.000082 + g-3 : 0.000106 + g+4 : 0.000528 + g-4 : 0.000623 + + 11 O s : 3.243026 s : 3.243026 + pz : 1.307278 p : 4.348761 + px : 1.551577 + py : 1.489907 + dz2 : 0.017036 d : 0.146160 + dxz : 0.001428 + dyz : 0.031266 + dx2y2 : 0.046155 + dxy : 0.050275 + f0 : 0.001469 f : 0.018702 + f+1 : 0.000427 + f-1 : 0.002725 + f+2 : 0.002480 + f-2 : 0.000353 + f+3 : 0.006272 + f-3 : 0.004975 + g0 : 0.000101 g : 0.001848 + g+1 : 0.000008 + g-1 : 0.000225 + g+2 : 0.000211 + g-2 : 0.000084 + g+3 : 0.000053 + g-3 : 0.000168 + g+4 : 0.000469 + g-4 : 0.000529 + + 12 H s : 0.654499 s : 0.654499 + pz : 0.122182 p : 0.465506 + px : 0.173509 + py : 0.169815 + dz2 : 0.016734 d : 0.188254 + dxz : 0.042834 + dyz : 0.019792 + dx2y2 : 0.053399 + dxy : 0.055495 + f0 : 0.001381 f : 0.010495 + f+1 : 0.000952 + f-1 : 0.000556 + f+2 : 0.000367 + f-2 : 0.001997 + f+3 : 0.003099 + f-3 : 0.002143 + + 13 H s : 0.769762 s : 0.769762 + pz : 0.064380 p : 0.240864 + px : 0.054744 + py : 0.121740 + dz2 : 0.005830 d : 0.064394 + dxz : 0.000201 + dyz : 0.019880 + dx2y2 : 0.017273 + dxy : 0.021210 + f0 : 0.000201 f : 0.001719 + f+1 : 0.000033 + f-1 : 0.000214 + f+2 : 0.000354 + f-2 : 0.000014 + f+3 : 0.000550 + f-3 : 0.000353 + + 14 H s : 0.751653 s : 0.751653 + pz : 0.053099 p : 0.237909 + px : 0.059541 + py : 0.125268 + dz2 : 0.005928 d : 0.064359 + dxz : 0.000408 + dyz : 0.017428 + dx2y2 : 0.018289 + dxy : 0.022305 + f0 : 0.000171 f : 0.001683 + f+1 : 0.000038 + f-1 : 0.000212 + f+2 : 0.000301 + f-2 : 0.000022 + f+3 : 0.000561 + f-3 : 0.000380 + + 15 H s : 0.767043 s : 0.767043 + pz : 0.066603 p : 0.239800 + px : 0.092275 + py : 0.080922 + dz2 : 0.005667 d : 0.063884 + dxz : 0.010692 + dyz : 0.009005 + dx2y2 : 0.021551 + dxy : 0.016970 + f0 : 0.000203 f : 0.001722 + f+1 : 0.000125 + f-1 : 0.000114 + f+2 : 0.000012 + f-2 : 0.000349 + f+3 : 0.000483 + f-3 : 0.000436 + + 16 H s : 0.774464 s : 0.774464 + pz : 0.062587 p : 0.229544 + px : 0.052899 + py : 0.114058 + dz2 : 0.005668 d : 0.062717 + dxz : 0.001131 + dyz : 0.017464 + dx2y2 : 0.017597 + dxy : 0.020857 + f0 : 0.000187 f : 0.001685 + f+1 : 0.000043 + f-1 : 0.000199 + f+2 : 0.000266 + f-2 : 0.000074 + f+3 : 0.000483 + f-3 : 0.000434 + + 17 H s : 0.770993 s : 0.770993 + pz : 0.064649 p : 0.230401 + px : 0.112112 + py : 0.053640 + dz2 : 0.005557 d : 0.063766 + dxz : 0.018171 + dyz : 0.001533 + dx2y2 : 0.018078 + dxy : 0.020427 + f0 : 0.000204 f : 0.001718 + f+1 : 0.000187 + f-1 : 0.000049 + f+2 : 0.000251 + f-2 : 0.000109 + f+3 : 0.000479 + f-3 : 0.000439 + + 18 H s : 0.648388 s : 0.648388 + pz : 0.133396 p : 0.478454 + px : 0.143545 + py : 0.201514 + dz2 : 0.016800 d : 0.188222 + dxz : 0.009031 + dyz : 0.056396 + dx2y2 : 0.044541 + dxy : 0.061455 + f0 : 0.001468 f : 0.010722 + f+1 : 0.000356 + f-1 : 0.001189 + f+2 : 0.001395 + f-2 : 0.001156 + f+3 : 0.002534 + f-3 : 0.002625 + + 19 H s : 0.765906 s : 0.765906 + pz : 0.069019 p : 0.236868 + px : 0.053690 + py : 0.114159 + dz2 : 0.005734 d : 0.064536 + dxz : 0.001190 + dyz : 0.019082 + dx2y2 : 0.017838 + dxy : 0.020692 + f0 : 0.000204 f : 0.001716 + f+1 : 0.000042 + f-1 : 0.000198 + f+2 : 0.000294 + f-2 : 0.000078 + f+3 : 0.000469 + f-3 : 0.000431 + + + + ***************************** + * 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 O 8.3581 8.0000 -0.3581 2.1301 2.1301 -0.0000 + 1 C 5.5054 6.0000 0.4946 4.1356 4.1356 0.0000 + 2 C 6.2819 6.0000 -0.2819 3.8942 3.8942 -0.0000 + 3 C 5.9709 6.0000 0.0291 3.7216 3.7216 -0.0000 + 4 C 5.9780 6.0000 0.0220 3.6364 3.6364 0.0000 + 5 C 6.1242 6.0000 -0.1242 3.8302 3.8302 0.0000 + 6 C 6.1043 6.0000 -0.1043 3.9304 3.9304 0.0000 + 7 C 6.2033 6.0000 -0.2033 3.8570 3.8570 -0.0000 + 8 C 5.7876 6.0000 0.2124 3.8680 3.8680 0.0000 + 9 O 8.3323 8.0000 -0.3323 2.1377 2.1377 -0.0000 + 10 C 6.1029 6.0000 -0.1029 3.7803 3.7803 0.0000 + 11 O 8.4491 8.0000 -0.4491 2.0975 2.0975 0.0000 + 12 H 0.7134 1.0000 0.2866 0.9976 0.9976 -0.0000 + 13 H 0.9016 1.0000 0.0984 1.0368 1.0368 -0.0000 + 14 H 0.8941 1.0000 0.1059 1.0249 1.0249 -0.0000 + 15 H 0.8822 1.0000 0.1178 1.0135 1.0135 0.0000 + 16 H 0.9007 1.0000 0.0993 1.0356 1.0356 0.0000 + 17 H 0.8592 1.0000 0.1408 1.0259 1.0259 -0.0000 + 18 H 0.7346 1.0000 0.2654 1.0168 1.0168 -0.0000 + 19 H 0.9160 1.0000 0.0840 1.0375 1.0375 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1214 B( 0-O , 12-H ) : 0.9193 B( 1-C , 2-C ) : 1.0723 +B( 1-C , 11-O ) : 1.9070 B( 2-C , 3-C ) : 1.6255 B( 2-C , 13-H ) : 1.0340 +B( 3-C , 4-C ) : 0.9953 B( 3-C , 14-H ) : 1.0328 B( 4-C , 5-C ) : 1.2497 +B( 4-C , 10-C ) : 1.2848 B( 5-C , 6-C ) : 1.3960 B( 5-C , 15-H ) : 1.0202 +B( 6-C , 7-C ) : 1.3754 B( 6-C , 16-H ) : 1.0234 B( 7-C , 8-C ) : 1.3199 +B( 7-C , 17-H ) : 1.0171 B( 8-C , 9-O ) : 1.0979 B( 8-C , 10-C ) : 1.3533 +B( 9-O , 18-H ) : 0.9646 B( 10-C , 19-H ) : 1.0306 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 18 sec + +Total time .... 78.827 sec +Sum of individual times .... 75.784 sec ( 96.1%) + +SCF preparation .... 0.714 sec ( 0.9%) +Fock matrix formation .... 67.507 sec ( 85.6%) + Startup .... 0.180 sec ( 0.3% of F) + Split-RI-J .... 44.545 sec ( 66.0% of F) + XC integration .... 24.996 sec ( 37.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.938 sec ( 7.8% of XC) + Density eval. .... 8.514 sec ( 34.1% of XC) + XC-Functional eval. .... 0.165 sec ( 0.7% of XC) + XC-Potential eval. .... 12.568 sec ( 50.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.727 sec ( 0.9%) +Total Energy calculation .... 0.318 sec ( 0.4%) +Population analysis .... 0.187 sec ( 0.2%) +Orbital Transformation .... 0.735 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.578 sec ( 4.5%) +SOSCF solution .... 2.018 sec ( 2.6%) +Finished LeanSCF after 78.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 126.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ( 20 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4155, -0.2769, -0.0395) +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 ( 21.3 sec) + DFT XC-terms ... done ( 29.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 43 NV=1085 + 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 ( 0.9 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 8.0 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 61.4 sec) + + +Property integrals calculated in 61.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 284.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -573.799378064077 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ... 0.415527 -0.276903 -0.039475 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 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 ... 1128 +Dimension of the CPSCF-problem ... 46655 +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 = 1.8326e-01 ( 2.3 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.1936e-03 ( 2.0 sec 0/ 3 done) + ITERATION 2: ||err||_max = 3.7537e-05 ( 2.1 sec 3/ 3 done) + +CP-SCF equations solved in 6.4 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 160.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ... 0.415527 -0.276903 -0.039475 + +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 ( 20 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 : -573.7993780640773593 Eh +Basis : AO + X Y Z +Electronic contribution: 2.595059842 -1.929417354 0.151527351 +Nuclear contribution : -3.114369467 2.183385539 -0.173783666 + ----------------------------------------- +Total Dipole Moment : -0.519309625 0.253968185 -0.022256316 + ----------------------------------------- +Magnitude (a.u.) : 0.578513327 +Magnitude (Debye) : 1.470464017 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087399 0.012642 0.011044 +Rotational constants in MHz : 2620.150791 378.992512 331.100608 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.530671 0.230354 -0.001627 +x,y,z [Debye]: -1.348860 0.585513 -0.004136 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.3 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 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 409.518 4.526 -0.440 + 0.921 390.319 -1.251 + 0.046 -1.583 370.384 + +Paramagnetic contribution to the shielding tensor (ppm): + -273.862 71.502 -5.392 + 178.671 -331.917 6.315 + -13.930 6.268 -254.524 + +Total shielding tensor (ppm): + 135.655 76.028 -5.832 + 179.592 58.403 5.064 + -13.885 4.685 115.860 + + + Diagonalized sT*s matrix: + + sDSO 391.279 370.285 408.657 iso= 390.074 + sPSO -412.487 -254.017 -193.799 iso= -286.768 + --------------- --------------- --------------- + Total -21.208 116.268 214.858 iso= 103.306 + + Orientation: + X -0.3821827 -0.0030004 -0.9240819 + Y 0.9212501 0.0770572 -0.3812617 + Z -0.0723511 0.9970222 0.0266858 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 255.289 -0.783 0.075 + -2.951 261.732 -2.771 + 0.330 -2.950 223.323 + +Paramagnetic contribution to the shielding tensor (ppm): + -333.946 -15.523 0.766 + -38.322 -225.590 4.815 + 2.435 5.057 -159.278 + +Total shielding tensor (ppm): + -78.657 -16.306 0.842 + -41.273 36.142 2.044 + 2.764 2.107 64.045 + + + Diagonalized sT*s matrix: + + sDSO 261.815 223.111 255.417 iso= 246.781 + sPSO -227.806 -158.912 -332.096 iso= -239.605 + --------------- --------------- --------------- + Total 34.010 64.199 -76.680 iso= 7.176 + + Orientation: + X 0.0322510 -0.0028615 -0.9994757 + Y 0.9965450 0.0766691 0.0319369 + Z -0.0765375 0.9970525 -0.0053243 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.948 -0.835 0.065 + -2.285 257.751 -1.120 + 0.236 -0.981 245.336 + +Paramagnetic contribution to the shielding tensor (ppm): + -228.402 49.932 -4.125 + 42.890 -260.056 12.345 + -3.441 12.219 -103.190 + +Total shielding tensor (ppm): + 43.546 49.098 -4.060 + 40.605 -2.306 11.224 + -3.205 11.238 142.146 + + + Diagonalized sT*s matrix: + + sDSO 264.518 265.269 245.248 iso= 258.345 + sPSO -293.936 -195.478 -102.234 iso= -197.216 + --------------- --------------- --------------- + Total -29.418 69.791 143.015 iso= 61.129 + + Orientation: + X -0.6052851 0.7960076 -0.0013570 + Y 0.7936290 0.6036063 0.0762390 + Z -0.0615060 -0.0450694 0.9970886 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.807 1.056 -0.055 + -2.000 252.084 -0.390 + 0.205 -0.713 243.539 + +Paramagnetic contribution to the shielding tensor (ppm): + -266.616 44.108 -3.728 + 41.834 -311.993 15.298 + -3.620 15.697 -110.693 + +Total shielding tensor (ppm): + 5.191 45.163 -3.783 + 39.834 -59.909 14.907 + -3.415 14.984 132.846 + + + Diagonalized sT*s matrix: + + sDSO 268.367 255.558 243.505 iso= 255.810 + sPSO -242.545 -337.251 -109.506 iso= -229.767 + --------------- --------------- --------------- + Total 25.822 -81.693 133.999 iso= 26.043 + + Orientation: + X 0.9180900 -0.3963606 -0.0030150 + Y 0.3954018 0.9152842 0.0768914 + Z -0.0277171 -0.0717853 0.9970349 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.884 -2.026 0.269 + -1.337 255.469 -1.177 + 0.172 -1.192 239.222 + +Paramagnetic contribution to the shielding tensor (ppm): + -310.459 12.639 -1.771 + 13.556 -256.221 13.260 + -1.881 13.211 -77.571 + +Total shielding tensor (ppm): + -45.575 10.613 -1.502 + 12.219 -0.752 12.084 + -1.709 12.019 161.651 + + + Diagonalized sT*s matrix: + + sDSO 255.282 265.157 239.136 iso= 253.192 + sPSO -254.108 -313.550 -76.593 iso= -214.750 + --------------- --------------- --------------- + Total 1.174 -48.393 162.543 iso= 38.441 + + Orientation: + X 0.2221890 0.9749953 -0.0040327 + Y 0.9724539 -0.2213071 0.0731886 + Z -0.0704660 0.0201833 0.9973100 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.210 -6.707 0.567 + -4.199 260.786 -1.173 + 0.406 -1.033 246.626 + +Paramagnetic contribution to the shielding tensor (ppm): + -264.366 -37.913 2.111 + -38.223 -256.683 13.182 + 2.255 12.900 -77.643 + +Total shielding tensor (ppm): + 2.844 -44.620 2.678 + -42.422 4.103 12.009 + 2.661 11.866 168.983 + + + Diagonalized sT*s matrix: + + sDSO 259.988 268.094 246.540 iso= 258.207 + sPSO -297.963 -224.033 -76.696 iso= -199.564 + --------------- --------------- --------------- + Total -37.975 44.062 169.844 iso= 58.643 + + Orientation: + X 0.8195546 -0.5729949 -0.0026458 + Y 0.5716537 0.8173023 0.0723116 + Z -0.0392718 -0.0607758 0.9973786 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.327 3.144 -0.027 + 2.918 259.557 -1.933 + -0.084 -1.683 236.388 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.348 17.286 -1.938 + 15.611 -315.495 18.181 + -1.772 17.855 -73.623 + +Total shielding tensor (ppm): + 28.979 20.430 -1.966 + 18.529 -55.938 16.248 + -1.856 16.171 162.766 + + + Diagonalized sT*s matrix: + + sDSO 271.053 258.972 236.248 iso= 255.424 + sPSO -237.945 -320.235 -72.286 iso= -210.155 + --------------- --------------- --------------- + Total 33.107 -61.263 163.962 iso= 45.269 + + Orientation: + X 0.9839239 -0.1785519 -0.0035957 + Y 0.1783367 0.9812715 0.0728167 + Z -0.0094732 -0.0722873 0.9973389 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.175 5.214 -0.106 + 4.684 270.198 -2.498 + -0.255 -2.397 236.723 + +Paramagnetic contribution to the shielding tensor (ppm): + -281.687 14.972 -1.983 + 11.744 -233.418 11.416 + -1.710 11.378 -79.883 + +Total shielding tensor (ppm): + -19.512 20.185 -2.089 + 16.427 36.781 8.918 + -1.965 8.981 156.840 + + + Diagonalized sT*s matrix: + + sDSO 260.689 271.863 236.544 iso= 256.366 + sPSO -284.919 -231.030 -79.038 iso= -198.329 + --------------- --------------- --------------- + Total -24.230 40.833 157.506 iso= 58.036 + + Orientation: + X 0.9836542 0.1800138 -0.0044051 + Y -0.1792095 0.9810586 0.0735385 + Z 0.0175596 -0.0715471 0.9972826 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.725 3.638 -0.123 + 3.248 260.948 -1.827 + -0.195 -1.744 236.702 + +Paramagnetic contribution to the shielding tensor (ppm): + -292.784 -43.433 2.507 + -36.759 -290.891 11.917 + 2.168 11.854 -127.966 + +Total shielding tensor (ppm): + -32.059 -39.796 2.384 + -33.511 -29.943 10.090 + 1.973 10.110 108.736 + + + Diagonalized sT*s matrix: + + sDSO 257.454 264.350 236.571 iso= 252.792 + sPSO -252.284 -332.255 -127.101 iso= -237.214 + --------------- --------------- --------------- + Total 5.170 -67.905 109.469 iso= 15.578 + + Orientation: + X -0.7352117 0.6778307 -0.0030376 + Y 0.6758228 0.7333643 0.0737589 + Z -0.0522237 -0.0521756 0.9972715 + + -------------- + Nucleus 9O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 391.984 4.094 -0.349 + 12.930 408.622 -1.077 + -0.886 -1.453 388.260 + +Paramagnetic contribution to the shielding tensor (ppm): + -199.835 36.950 -2.671 + 34.206 -227.258 3.058 + -2.817 3.293 -182.249 + +Total shielding tensor (ppm): + 192.149 41.044 -3.020 + 47.137 181.364 1.981 + -3.703 1.840 206.011 + + + Diagonalized sT*s matrix: + + sDSO 393.049 388.185 407.631 iso= 396.289 + sPSO -250.915 -182.027 -176.400 iso= -203.114 + --------------- --------------- --------------- + Total 142.134 206.158 231.232 iso= 193.175 + + Orientation: + X -0.6561436 -0.0008145 -0.7546356 + Y 0.7524311 0.0756818 -0.6543086 + Z -0.0576451 0.9971317 0.0490452 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.259 2.847 -0.061 + 0.706 257.997 -0.858 + -0.021 -0.979 243.991 + +Paramagnetic contribution to the shielding tensor (ppm): + -214.454 5.302 -0.826 + 10.651 -271.837 11.655 + -0.982 11.775 -112.859 + +Total shielding tensor (ppm): + 54.805 8.149 -0.886 + 11.358 -13.840 10.797 + -1.004 10.796 131.132 + + + Diagonalized sT*s matrix: + + sDSO 257.818 269.497 243.932 iso= 257.082 + sPSO -273.698 -213.452 -112.000 iso= -199.717 + --------------- --------------- --------------- + Total -15.880 56.046 131.932 iso= 57.366 + + Orientation: + X -0.0974900 0.9952331 -0.0025832 + Y 0.9925126 0.0974148 0.0736821 + Z -0.0735825 -0.0046194 0.9972784 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 401.530 -6.131 0.248 + -2.707 417.707 -2.839 + 0.286 -3.060 378.206 + +Paramagnetic contribution to the shielding tensor (ppm): + -609.015 -25.112 0.790 + -15.660 -667.581 43.210 + -0.375 43.445 -107.288 + +Total shielding tensor (ppm): + -207.485 -31.243 1.038 + -18.368 -249.874 40.371 + -0.089 40.385 270.918 + + + Diagonalized sT*s matrix: + + sDSO 407.189 412.266 377.988 iso= 399.148 + sPSO -603.810 -676.120 -103.954 iso= -461.295 + --------------- --------------- --------------- + Total -196.621 -263.854 274.034 iso= -62.147 + + Orientation: + X -0.9210883 0.3893341 -0.0039247 + Y 0.3878989 0.9184703 0.0771145 + Z -0.0336281 -0.0695069 0.9970145 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.688 -7.273 0.456 + -6.232 26.732 -1.691 + 0.595 -1.733 4.865 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.500 3.713 -0.151 + 6.484 -4.785 1.729 + -0.586 1.756 17.548 + +Total shielding tensor (ppm): + 31.188 -3.560 0.304 + 0.252 21.947 0.039 + 0.009 0.023 22.413 + + + Diagonalized sT*s matrix: + + sDSO 24.757 4.732 43.795 iso= 24.428 + sPSO -3.089 17.683 -12.330 iso= 0.755 + --------------- --------------- --------------- + Total 21.668 22.415 31.465 iso= 25.183 + + Orientation: + X -0.2069317 0.0032888 0.9783499 + Y -0.9754996 -0.0770434 -0.2060698 + Z 0.0746977 -0.9970223 0.0191509 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.726 -0.770 -0.045 + -0.802 39.849 -0.676 + 0.048 -0.567 32.772 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.315 2.181 -0.039 + 0.321 -16.912 0.535 + 0.010 0.426 -11.722 + +Total shielding tensor (ppm): + 29.411 1.410 -0.084 + -0.481 22.938 -0.141 + 0.058 -0.142 21.049 + + + Diagonalized sT*s matrix: + + sDSO 32.719 39.985 32.644 iso= 35.116 + sPSO -11.680 -17.068 -3.202 iso= -10.650 + --------------- --------------- --------------- + Total 21.039 22.917 29.442 iso= 24.466 + + Orientation: + X -0.0025789 -0.0893351 -0.9959983 + Y 0.0748238 0.9931923 -0.0892772 + Z 0.9971934 -0.0747546 0.0041230 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.900 -1.644 0.041 + -0.833 38.073 0.170 + 0.046 0.024 38.664 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.371 3.112 -0.126 + 1.937 -17.364 -0.155 + -0.102 -0.010 -17.847 + +Total shielding tensor (ppm): + 28.529 1.469 -0.085 + 1.104 20.708 0.015 + -0.056 0.014 20.817 + + + Diagonalized sT*s matrix: + + sDSO 38.321 38.676 32.640 iso= 36.546 + sPSO -17.821 -17.857 -3.904 iso= -13.194 + --------------- --------------- --------------- + Total 20.500 20.819 28.735 iso= 23.351 + + Orientation: + X -0.1620480 -0.0043771 -0.9867732 + Y 0.9834831 0.0809941 -0.1618670 + Z -0.0806314 0.9967050 0.0088201 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.691 5.306 -0.429 + 5.773 34.897 -0.046 + -0.403 0.121 35.753 + +Paramagnetic contribution to the shielding tensor (ppm): + -11.091 -8.158 0.660 + -7.820 -10.159 -0.337 + 0.568 -0.487 -16.057 + +Total shielding tensor (ppm): + 26.599 -2.852 0.232 + -2.047 24.738 -0.384 + 0.165 -0.366 19.696 + + + Diagonalized sT*s matrix: + + sDSO 35.754 41.060 31.527 iso= 36.114 + sPSO -16.085 -18.001 -3.221 iso= -12.436 + --------------- --------------- --------------- + Total 19.668 23.060 28.305 iso= 23.678 + + Orientation: + X -0.0030597 0.5767435 -0.8169195 + Y 0.0725490 0.8148987 0.5750451 + Z 0.9973602 -0.0575072 -0.0443355 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.281 -3.454 0.352 + -3.591 42.116 -1.829 + 0.288 -1.606 20.425 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.342 4.032 -0.373 + 4.175 -18.022 1.576 + -0.314 1.353 0.251 + +Total shielding tensor (ppm): + 26.939 0.579 -0.021 + 0.585 24.094 -0.254 + -0.026 -0.253 20.676 + + + Diagonalized sT*s matrix: + + sDSO 20.290 43.071 27.461 iso= 30.274 + sPSO 0.367 -19.074 -0.407 iso= -6.371 + --------------- --------------- --------------- + Total 20.658 23.998 27.054 iso= 23.903 + + Orientation: + X -0.0031268 -0.1939528 -0.9810059 + Y 0.0740593 0.9782717 -0.1936483 + Z 0.9972489 -0.0732581 0.0113051 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.493 -3.787 0.601 + -4.435 28.880 -1.224 + 0.426 -1.177 13.115 + +Paramagnetic contribution to the shielding tensor (ppm): + -17.270 4.906 -0.672 + 4.987 -1.636 0.789 + -0.462 0.745 8.208 + +Total shielding tensor (ppm): + 24.223 1.119 -0.071 + 0.552 27.243 -0.436 + -0.036 -0.432 21.323 + + + Diagonalized sT*s matrix: + + sDSO 13.023 42.705 27.760 iso= 27.829 + sPSO 8.268 -18.696 -0.270 iso= -3.566 + --------------- --------------- --------------- + Total 21.292 24.009 27.490 iso= 24.263 + + Orientation: + X -0.0026747 -0.9700349 -0.2429509 + Y 0.0730831 0.2421125 -0.9674918 + Z 0.9973223 -0.0203434 0.0702456 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.893 -2.170 0.294 + -2.416 44.051 -1.691 + 0.207 -1.893 18.108 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.519 2.016 -0.259 + 0.125 -9.338 0.555 + 0.002 0.775 1.215 + +Total shielding tensor (ppm): + 26.375 -0.154 0.035 + -2.291 34.714 -1.136 + 0.210 -1.117 19.324 + + + Diagonalized sT*s matrix: + + sDSO 17.985 26.607 44.461 iso= 29.684 + sPSO 1.257 -0.405 -9.493 iso= -2.880 + --------------- --------------- --------------- + Total 19.241 26.202 34.968 iso= 26.804 + + Orientation: + X -0.0045022 -0.9873071 0.1587589 + Y 0.0723606 -0.1586659 -0.9846771 + Z 0.9973684 0.0070547 0.0721565 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.073 -1.520 0.103 + -2.386 40.139 -0.075 + 0.144 -0.173 37.681 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.113 2.418 -0.144 + 3.337 -16.655 -0.064 + -0.183 0.032 -16.076 + +Total shielding tensor (ppm): + 28.961 0.898 -0.041 + 0.951 23.483 -0.139 + -0.039 -0.141 21.605 + + + Diagonalized sT*s matrix: + + sDSO 37.677 40.531 30.686 iso= 36.298 + sPSO -16.082 -17.189 -1.573 iso= -11.615 + --------------- --------------- --------------- + Total 21.595 23.342 29.113 iso= 24.683 + + Orientation: + X -0.0040568 -0.1618829 -0.9868016 + Y 0.0758567 0.9839166 -0.1617215 + Z 0.9971105 -0.0755116 0.0082883 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 103.306 167.328 + 1 C 7.176 -125.784 + 2 C 61.129 122.828 + 3 C 26.043 161.934 + 4 C 38.441 186.153 + 5 C 58.643 166.801 + 6 C 45.269 178.040 + 7 C 58.036 149.205 + 8 C 15.578 140.837 + 9 O 193.175 57.085 + 10 C 57.366 111.849 + 11 O -62.147 504.272 + 12 H 25.183 9.423 + 13 H 24.466 7.464 + 14 H 23.351 8.076 + 15 H 23.678 6.942 + 16 H 23.903 4.727 + 17 H 24.263 4.839 + 18 H 26.804 12.247 + 19 H 24.683 6.645 + + +NMR shielding tensor and spin rotation calculation done in 3.3 sec + +Maximum memory used throughout the entire PROP-calculation: 121.9 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_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 ... 161.279 sec (= 2.688 min) +Startup calculation ... 5.652 sec (= 0.094 min) 3.5 % +SCF iterations ... 81.244 sec (= 1.354 min) 50.4 % +Property integrals ... 62.352 sec (= 1.039 min) 38.7 % +SCF Response ... 7.730 sec (= 0.129 min) 4.8 % +Property calculations ... 4.302 sec (= 0.072 min) 2.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 42 seconds 40 msec diff --git a/Vanilla/m-Coumaricacid/orca_opt.out b/Vanilla/m-Coumaricacid/orca_opt.out new file mode 100644 index 0000000..9a70b50 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_opt.out @@ -0,0 +1,7533 @@ + + ***************** + * 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 Jul 16 12:01:42 2026 + * Host name: algochem-pc1 + * Process ID: 24340 + * Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid + *********************************** + + + +*************************************** +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 .... 60 + +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 .... 89 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3882 0.563348 + 2. B(C 2,C 1) 1.4666 0.471499 + 3. B(C 3,C 2) 1.3137 0.826867 + 4. B(C 4,C 3) 1.4356 0.528367 + 5. B(C 5,C 4) 1.3770 0.655393 + 6. B(C 6,C 5) 1.3820 0.643420 + 7. B(C 7,C 6) 1.3785 0.651792 + 8. B(C 8,C 7) 1.3879 0.629600 + 9. B(O 9,C 8) 1.3995 0.540345 + 10. B(C 10,C 8) 1.3809 0.645989 + 11. B(C 10,C 4) 1.3810 0.645902 + 12. B(O 11,C 1) 1.2621 0.895213 + 13. B(H 12,O 0) 1.0294 0.402959 + 14. B(H 13,C 2) 1.0578 0.405328 + 15. B(H 14,C 3) 1.0936 0.355354 + 16. B(H 15,C 5) 1.0658 0.393529 + 17. B(H 16,C 6) 1.0905 0.359444 + 18. B(H 17,C 7) 1.0798 0.373870 + 19. B(H 18,O 9) 1.0017 0.446170 + 20. B(H 19,C 10) 1.0767 0.378173 + 21. A(C 1,O 0,H 12) 119.9970 0.348663 + 22. A(C 2,C 1,O 11) 120.2043 0.438549 + 23. A(O 0,C 1,O 11) 117.1438 0.449923 + 24. A(O 0,C 1,C 2) 122.6519 0.403761 + 25. A(C 3,C 2,H 13) 121.0574 0.378325 + 26. A(C 1,C 2,H 13) 118.4487 0.343783 + 27. A(C 1,C 2,C 3) 120.4938 0.435171 + 28. A(C 2,C 3,C 4) 124.3425 0.444209 + 29. A(C 2,C 3,H 14) 116.0376 0.369836 + 30. A(C 4,C 3,H 14) 119.6200 0.342764 + 31. A(C 5,C 4,C 10) 116.7379 0.441681 + 32. A(C 3,C 4,C 10) 120.6343 0.424896 + 33. A(C 3,C 4,C 5) 122.6277 0.426007 + 34. A(C 4,C 5,C 6) 120.4337 0.441374 + 35. A(C 6,C 5,H 15) 117.2302 0.360534 + 36. A(C 4,C 5,H 15) 122.3361 0.361670 + 37. A(C 7,C 6,H 16) 117.1667 0.355803 + 38. A(C 5,C 6,C 7) 122.9780 0.440935 + 39. A(C 5,C 6,H 16) 119.8552 0.355023 + 40. A(C 6,C 7,C 8) 116.7199 0.439210 + 41. A(C 8,C 7,H 17) 120.0256 0.356087 + 42. A(C 6,C 7,H 17) 123.2546 0.358190 + 43. A(O 9,C 8,C 10) 120.4840 0.423837 + 44. A(C 7,C 8,C 10) 120.0115 0.438501 + 45. A(C 7,C 8,O 9) 119.5045 0.421895 + 46. A(C 8,O 9,H 18) 119.1882 0.352224 + 47. A(C 8,C 10,H 19) 118.8608 0.358342 + 48. A(C 4,C 10,H 19) 118.0203 0.358334 + 49. A(C 4,C 10,C 8) 123.1189 0.440529 + 50. D(O 11,C 1,O 0,H 12) -39.3940 0.023007 + 51. D(C 2,C 1,O 0,H 12) 140.6059 0.023007 + 52. D(H 13,C 2,C 1,O 0) 0.0020 0.015137 + 53. D(C 3,C 2,C 1,O 0) -179.9985 0.015137 + 54. D(C 3,C 2,C 1,O 11) 0.0014 0.015137 + 55. D(H 13,C 2,C 1,O 11) -179.9981 0.015137 + 56. D(C 4,C 3,C 2,C 1) 179.9996 0.049767 + 57. D(H 14,C 3,C 2,C 1) -0.0007 0.049767 + 58. D(H 14,C 3,C 2,H 13) 179.9988 0.049767 + 59. D(C 4,C 3,C 2,H 13) -0.0009 0.049767 + 60. D(C 10,C 4,C 3,H 14) 0.0067 0.019053 + 61. D(C 5,C 4,C 3,H 14) -179.9954 0.019053 + 62. D(C 5,C 4,C 3,C 2) 0.0042 0.019053 + 63. D(C 10,C 4,C 3,C 2) -179.9936 0.019053 + 64. D(C 6,C 5,C 4,C 3) -179.9982 0.029943 + 65. D(H 15,C 5,C 4,C 10) -179.9993 0.029943 + 66. D(H 15,C 5,C 4,C 3) 0.0027 0.029943 + 67. D(C 6,C 5,C 4,C 10) -0.0002 0.029943 + 68. D(H 16,C 6,C 5,H 15) 0.0000 0.028784 + 69. D(H 16,C 6,C 5,C 4) -179.9991 0.028784 + 70. D(C 7,C 6,C 5,H 15) 179.9993 0.028784 + 71. D(C 7,C 6,C 5,C 4) 0.0001 0.028784 + 72. D(H 17,C 7,C 6,H 16) -0.0007 0.029591 + 73. D(H 17,C 7,C 6,C 5) -180.0000 0.029591 + 74. D(C 8,C 7,C 6,H 16) 179.9992 0.029591 + 75. D(C 8,C 7,C 6,C 5) -0.0001 0.029591 + 76. D(C 10,C 8,C 7,H 17) 179.9999 0.027482 + 77. D(C 10,C 8,C 7,C 6) 0.0000 0.027482 + 78. D(O 9,C 8,C 7,H 17) -0.0005 0.027482 + 79. D(O 9,C 8,C 7,C 6) 179.9996 0.027482 + 80. D(H 18,O 9,C 8,C 7) 145.3080 0.021084 + 81. D(H 18,O 9,C 8,C 10) -34.6924 0.021084 + 82. D(H 19,C 10,C 8,O 9) 0.0002 0.029030 + 83. D(C 4,C 10,C 8,O 9) -179.9997 0.029030 + 84. D(C 4,C 10,C 8,C 7) -0.0001 0.029030 + 85. D(H 19,C 10,C 4,C 5) -179.9998 0.029022 + 86. D(H 19,C 10,C 4,C 3) -0.0018 0.029022 + 87. D(H 19,C 10,C 8,C 7) 179.9998 0.029030 + 88. D(C 8,C 10,C 4,C 5) 0.0002 0.029022 + 89. D(C 8,C 10,C 4,C 3) 179.9982 0.029022 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 89 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.657393 0.325536 -0.194553 + C 3.494819 -0.425194 -0.085583 + C 2.158120 0.177736 -0.112287 + C 1.085688 -0.573518 -0.005647 + C -0.259378 -0.071939 -0.021609 + C -0.550790 1.267451 -0.152769 + C -1.863102 1.700671 -0.162478 + C -2.936865 0.844283 -0.044770 + C -2.646255 -0.506397 0.087585 + O -3.692525 -1.427646 0.211293 + C -1.332802 -0.932661 0.096541 + O 3.625605 -1.674165 0.040400 + H 5.479513 0.087037 0.377180 + H 2.080776 1.227281 -0.219057 + H 1.260746 -1.647742 0.101044 + H 0.208384 2.009191 -0.250142 + H -2.083117 2.763627 -0.266885 + H -3.963814 1.177842 -0.051802 + H -3.593853 -2.336711 -0.197593 + H -1.128544 -1.984681 0.200226 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.801197 0.615174 -0.367652 + 1 C 6.0000 0 12.011 6.604251 -0.803500 -0.161728 + 2 C 6.0000 0 12.011 4.078256 0.335872 -0.212192 + 3 C 6.0000 0 12.011 2.051653 -1.083792 -0.010671 + 4 C 6.0000 0 12.011 -0.490153 -0.135945 -0.040835 + 5 C 6.0000 0 12.011 -1.040842 2.395135 -0.288692 + 6 C 6.0000 0 12.011 -3.520753 3.213802 -0.307039 + 7 C 6.0000 0 12.011 -5.549871 1.595464 -0.084603 + 8 C 6.0000 0 12.011 -5.000697 -0.956952 0.165512 + 9 O 8.0000 0 15.999 -6.977861 -2.697860 0.399286 + 10 C 6.0000 0 12.011 -2.518631 -1.762474 0.182436 + 11 O 8.0000 0 15.999 6.851401 -3.163713 0.076345 + 12 H 1.0000 0 1.008 10.354779 0.164476 0.712767 + 13 H 1.0000 0 1.008 3.932097 2.319225 -0.413958 + 14 H 1.0000 0 1.008 2.382465 -3.113781 0.190945 + 15 H 1.0000 0 1.008 0.393789 3.796821 -0.472700 + 16 H 1.0000 0 1.008 -3.936521 5.222498 -0.504340 + 17 H 1.0000 0 1.008 -7.490523 2.225799 -0.097892 + 18 H 1.0000 0 1.008 -6.791398 -4.415744 -0.373397 + 19 H 1.0000 0 1.008 -2.132639 -3.750504 0.378372 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.388181652118 0.00000000 0.00000000 + C 2 1 0 1.466629436878 122.65194594 0.00000000 + C 3 2 1 1.313721833852 120.49383788 180.00151647 + C 4 3 2 1.435631854983 124.34246627 179.99961715 + C 5 4 3 1.376985646782 122.62772695 0.00000000 + C 6 5 4 1.382004565269 120.43368979 180.00184596 + C 7 6 5 1.378485603834 122.97803790 0.00000000 + C 8 7 6 1.387915156097 116.71986496 0.00000000 + O 9 8 7 1.399530029033 119.50446261 179.99963568 + C 9 8 7 1.380919979883 120.01154121 0.00000000 + O 2 1 3 1.262103503254 117.14380143 180.00008026 + H 1 2 3 1.029388989008 119.99702694 140.60593035 + H 3 2 1 1.057793285222 118.44871326 0.00000000 + H 4 3 2 1.093611208346 116.03756904 0.00000000 + H 6 5 4 1.065835302007 122.33609392 0.00000000 + H 7 6 5 1.090496620724 119.85524440 180.00088045 + H 8 7 6 1.079784841580 123.25457269 180.00003238 + H 10 9 8 1.001660171318 119.18817520 145.30797082 + H 11 9 8 1.076669861280 118.86075831 179.99983544 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.623283146637 0.00000000 0.00000000 + C 2 1 0 2.771527975647 122.65194594 0.00000000 + C 3 2 1 2.482574482133 120.49383788 180.00151647 + C 4 3 2 2.712951035051 124.34246627 179.99961715 + C 5 4 3 2.602125762759 122.62772695 0.00000000 + C 6 5 4 2.611610144188 120.43368979 180.00184596 + C 7 6 5 2.604960270799 122.97803790 0.00000000 + C 8 7 6 2.622779542143 116.71986496 0.00000000 + O 9 8 7 2.644728471071 119.50446261 179.99963568 + C 9 8 7 2.609560574840 120.01154121 0.00000000 + O 2 1 3 2.385029973813 117.14380143 180.00008026 + H 1 2 3 1.945263274498 119.99702694 140.60593035 + H 3 2 1 1.998939615371 118.44871326 0.00000000 + H 4 3 2 2.066625680762 116.03756904 0.00000000 + H 6 5 4 2.014136824659 122.33609392 0.00000000 + H 7 6 5 2.060739963135 119.85524440 180.00088045 + H 8 7 6 2.040497634146 123.25457269 180.00003238 + H 10 9 8 1.892863403048 119.18817520 145.30797082 + H 11 9 8 2.034611174466 118.86075831 179.99983544 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3850 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9908 + la=0 lb=0: 1151 shell pairs + la=1 lb=0: 1400 shell pairs + la=1 lb=1: 451 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.30 + MB left = 4087.70 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 619.992284284092 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.322e-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 ... 0.006 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 ... 97974 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4899 +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: 25.7 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 .... 676 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 208 + Nuclear Repulsion ENuc .... 619.9922842841 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 ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 85.999118964 + EX = -72.838682555 + EC = -2.873984288 + EX+EC = -75.712666843 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 11.2 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 -572.0270371100131115 0.00e+00 1.39e-02 1.64e-01 2.62e-01 0.700 0.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization + Will do a full diagonalization + 2 -572.1773467154811215 -1.50e-01 7.69e-03 6.82e-02 8.17e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.2262202102889432 -4.89e-02 2.91e-03 1.64e-02 2.52e-02 0.700 0.1 + 4 -572.2568908917600083 -3.07e-02 4.72e-03 3.09e-02 1.25e-02 0.000 0.2 + 5 -572.3263263258455709 -6.94e-02 1.23e-03 7.98e-03 7.31e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -572.3268646213124384 -5.38e-04 4.92e-04 2.73e-03 2.24e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -572.3269060126850718 -4.14e-05 4.69e-04 5.04e-03 6.61e-04 0.1 + 8 -572.3268481284975451 5.79e-05 3.16e-04 4.29e-03 2.01e-03 0.1 + 9 -572.3269171240177684 -6.90e-05 1.53e-04 1.38e-03 1.43e-04 0.1 + 10 -572.3269121145641520 5.01e-06 9.85e-05 8.90e-04 3.66e-04 0.1 + 11 -572.3269183782844038 -6.26e-06 4.22e-05 3.97e-04 6.89e-05 0.1 + 12 -572.3269180780777106 3.00e-07 2.62e-05 2.45e-04 1.12e-04 0.1 + 13 -572.3269184857782648 -4.08e-07 1.30e-05 8.49e-05 1.97e-05 0.2 + 14 -572.3269184593649470 2.64e-08 8.02e-06 5.00e-05 2.35e-05 0.1 + 15 -572.3269184991428347 -3.98e-08 4.51e-06 4.01e-05 5.73e-06 0.1 + 16 -572.3269184915963024 7.55e-09 3.07e-06 3.01e-05 1.19e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.32691849697915 Eh -15573.80721 eV + +Components: +Nuclear Repulsion : 619.99228428409185 Eh 16870.84775 eV +Electronic Energy : -1192.31920278107100 Eh -32444.65496 eV +One Electron Energy: -2008.89588394110524 Eh -54664.83611 eV +Two Electron Energy: 816.57668116003435 Eh 22220.18115 eV + +Virial components: +Potential Energy : -1139.74588092108797 Eh -31014.06214 eV +Kinetic Energy : 567.41896242410894 Eh 15440.25493 eV +Virial Ratio : 2.00864961588859 + +DFT components: +N(Alpha) : 42.999979828416 electrons +N(Beta) : 42.999979828416 electrons +N(Total) : 85.999959656832 electrons +E(X) : -73.944875080994 Eh +E(C) : -2.897627146662 Eh +E(XC) : -76.842502227656 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.5465e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0114e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.0746e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2353e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1927e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8559e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.787810 -511.2423 + 1 2.0000 -18.785635 -511.1831 + 2 2.0000 -18.728613 -509.6315 + 3 2.0000 -10.014726 -272.5146 + 4 2.0000 -9.964068 -271.1361 + 5 2.0000 -9.915920 -269.8259 + 6 2.0000 -9.914244 -269.7803 + 7 2.0000 -9.907997 -269.6103 + 8 2.0000 -9.907915 -269.6081 + 9 2.0000 -9.905484 -269.5419 + 10 2.0000 -9.903415 -269.4856 + 11 2.0000 -9.900046 -269.3939 + 12 2.0000 -0.961762 -26.1709 + 13 2.0000 -0.940360 -25.5885 + 14 2.0000 -0.876301 -23.8454 + 15 2.0000 -0.796498 -21.6738 + 16 2.0000 -0.738504 -20.0957 + 17 2.0000 -0.684144 -18.6165 + 18 2.0000 -0.673845 -18.3362 + 19 2.0000 -0.603084 -16.4108 + 20 2.0000 -0.569103 -15.4861 + 21 2.0000 -0.552269 -15.0280 + 22 2.0000 -0.519500 -14.1363 + 23 2.0000 -0.480922 -13.0866 + 24 2.0000 -0.478933 -13.0324 + 25 2.0000 -0.447418 -12.1749 + 26 2.0000 -0.425804 -11.5867 + 27 2.0000 -0.401628 -10.9289 + 28 2.0000 -0.392306 -10.6752 + 29 2.0000 -0.385779 -10.4976 + 30 2.0000 -0.377758 -10.2793 + 31 2.0000 -0.371996 -10.1225 + 32 2.0000 -0.348666 -9.4877 + 33 2.0000 -0.342576 -9.3220 + 34 2.0000 -0.325188 -8.8488 + 35 2.0000 -0.314619 -8.5612 + 36 2.0000 -0.303732 -8.2650 + 37 2.0000 -0.287843 -7.8326 + 38 2.0000 -0.274427 -7.4675 + 39 2.0000 -0.256330 -6.9751 + 40 2.0000 -0.226098 -6.1524 + 41 2.0000 -0.209412 -5.6984 + 42 2.0000 -0.208140 -5.6638 + 43 0.0000 -0.103159 -2.8071 + 44 0.0000 -0.040074 -1.0905 + 45 0.0000 -0.022968 -0.6250 + 46 0.0000 0.010990 0.2991 + 47 0.0000 0.015697 0.4271 + 48 0.0000 0.042537 1.1575 + 49 0.0000 0.049930 1.3587 + 50 0.0000 0.055668 1.5148 + 51 0.0000 0.085061 2.3146 + 52 0.0000 0.111941 3.0461 + 53 0.0000 0.123848 3.3701 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.233100 + 1 C : 0.156822 + 2 C : -0.027198 + 3 C : 0.036846 + 4 C : 0.115780 + 5 C : -0.005232 + 6 C : 0.015269 + 7 C : -0.010352 + 8 C : 0.192241 + 9 O : -0.248117 + 10 C : -0.072467 + 11 O : -0.229687 + 12 H : 0.221094 + 13 H : -0.012083 + 14 H : 0.007796 + 15 H : -0.035387 + 16 H : -0.008201 + 17 H : -0.017699 + 18 H : 0.200111 + 19 H : -0.046437 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.700764 s : 3.700764 + pz : 1.629223 p : 4.522719 + px : 1.190434 + py : 1.703062 + dz2 : 0.001211 d : 0.009617 + dxz : 0.002375 + dyz : 0.001587 + dx2y2 : 0.001289 + dxy : 0.003155 + + 1 C s : 3.037025 s : 3.037025 + pz : 0.875181 p : 2.691970 + px : 0.909480 + py : 0.907309 + dz2 : 0.006827 d : 0.114183 + dxz : 0.011313 + dyz : 0.019030 + dx2y2 : 0.030335 + dxy : 0.046677 + + 2 C s : 3.198212 s : 3.198212 + pz : 1.030375 p : 2.798523 + px : 0.901623 + py : 0.866525 + dz2 : 0.002293 d : 0.030462 + dxz : 0.004395 + dyz : 0.002497 + dx2y2 : 0.012753 + dxy : 0.008524 + + 3 C s : 3.252721 s : 3.252721 + pz : 0.894245 p : 2.675493 + px : 0.904741 + py : 0.876507 + dz2 : 0.002205 d : 0.034940 + dxz : 0.007848 + dyz : 0.002501 + dx2y2 : 0.012251 + dxy : 0.010134 + + 4 C s : 3.010443 s : 3.010443 + pz : 0.983252 p : 2.829814 + px : 0.905345 + py : 0.941217 + dz2 : 0.002976 d : 0.043963 + dxz : 0.006564 + dyz : 0.007303 + dx2y2 : 0.013178 + dxy : 0.013942 + + 5 C s : 3.217725 s : 3.217725 + pz : 1.001500 p : 2.754095 + px : 0.851857 + py : 0.900737 + dz2 : 0.002322 d : 0.033413 + dxz : 0.004176 + dyz : 0.004585 + dx2y2 : 0.009782 + dxy : 0.012548 + + 6 C s : 3.152364 s : 3.152364 + pz : 0.978606 p : 2.797796 + px : 0.953014 + py : 0.866176 + dz2 : 0.002276 d : 0.034571 + dxz : 0.007370 + dyz : 0.002451 + dx2y2 : 0.012004 + dxy : 0.010470 + + 7 C s : 3.261132 s : 3.261132 + pz : 1.006078 p : 2.717593 + px : 0.749769 + py : 0.961746 + dz2 : 0.002396 d : 0.031627 + dxz : 0.003137 + dyz : 0.005599 + dx2y2 : 0.012082 + dxy : 0.008413 + + 8 C s : 2.947218 s : 2.947218 + pz : 0.985180 p : 2.790355 + px : 0.875620 + py : 0.929554 + dz2 : 0.004906 d : 0.070186 + dxz : 0.011087 + dyz : 0.010585 + dx2y2 : 0.020538 + dxy : 0.023071 + + 9 O s : 3.700937 s : 3.700937 + pz : 1.730927 p : 4.536354 + px : 1.593418 + py : 1.212009 + dz2 : 0.001356 d : 0.010826 + dxz : 0.001971 + dyz : 0.002006 + dx2y2 : 0.002704 + dxy : 0.002790 + + 10 C s : 3.313255 s : 3.313255 + pz : 1.033050 p : 2.727810 + px : 0.927087 + py : 0.767672 + dz2 : 0.002448 d : 0.031402 + dxz : 0.006532 + dyz : 0.002276 + dx2y2 : 0.011589 + dxy : 0.008556 + + 11 O s : 3.770875 s : 3.770875 + pz : 1.382290 p : 4.443797 + px : 1.751487 + py : 1.310020 + dz2 : 0.001744 d : 0.015014 + dxz : 0.000127 + dyz : 0.004629 + dx2y2 : 0.005173 + dxy : 0.003341 + + 12 H s : 0.719413 s : 0.719413 + pz : 0.020025 p : 0.059493 + px : 0.025516 + py : 0.013952 + + 13 H s : 0.987022 s : 0.987022 + pz : 0.005477 p : 0.025061 + px : 0.004391 + py : 0.015193 + + 14 H s : 0.968085 s : 0.968085 + pz : 0.004098 p : 0.024119 + px : 0.004983 + py : 0.015038 + + 15 H s : 1.010678 s : 1.010678 + pz : 0.005754 p : 0.024708 + px : 0.009750 + py : 0.009204 + + 16 H s : 0.985211 s : 0.985211 + pz : 0.004989 p : 0.022990 + px : 0.004229 + py : 0.013772 + + 17 H s : 0.994301 s : 0.994301 + pz : 0.005128 p : 0.023398 + px : 0.013692 + py : 0.004579 + + 18 H s : 0.735785 s : 0.735785 + pz : 0.019431 p : 0.064104 + px : 0.013637 + py : 0.031036 + + 19 H s : 1.022550 s : 1.022550 + pz : 0.005680 p : 0.023886 + px : 0.004304 + py : 0.013903 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.099931 + 1 C : 0.080630 + 2 C : -0.063211 + 3 C : 0.040221 + 4 C : -0.032316 + 5 C : -0.024375 + 6 C : -0.014768 + 7 C : -0.036168 + 8 C : 0.050574 + 9 O : -0.090293 + 10 C : -0.046397 + 11 O : -0.202189 + 12 H : 0.138166 + 13 H : 0.023917 + 14 H : 0.040192 + 15 H : 0.024766 + 16 H : 0.033496 + 17 H : 0.036081 + 18 H : 0.115404 + 19 H : 0.026199 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.457226 s : 3.457226 + pz : 1.630045 p : 4.622698 + px : 1.269782 + py : 1.722871 + dz2 : 0.002247 d : 0.020007 + dxz : 0.005383 + dyz : 0.001909 + dx2y2 : 0.003125 + dxy : 0.007344 + + 1 C s : 2.871499 s : 2.871499 + pz : 0.856401 p : 2.795049 + px : 0.949825 + py : 0.988822 + dz2 : 0.015330 d : 0.252821 + dxz : 0.020543 + dyz : 0.036068 + dx2y2 : 0.073808 + dxy : 0.107072 + + 2 C s : 2.863243 s : 2.863243 + pz : 1.004469 p : 3.110674 + px : 1.043345 + py : 1.062859 + dz2 : 0.007120 d : 0.089294 + dxz : 0.009741 + dyz : 0.004882 + dx2y2 : 0.038659 + dxy : 0.028892 + + 3 C s : 2.858945 s : 2.858945 + pz : 0.884182 p : 3.005165 + px : 1.051222 + py : 1.069762 + dz2 : 0.006257 d : 0.095669 + dxz : 0.016717 + dyz : 0.004860 + dx2y2 : 0.037775 + dxy : 0.030060 + + 4 C s : 2.828759 s : 2.828759 + pz : 0.962504 p : 3.083705 + px : 1.040497 + py : 1.080704 + dz2 : 0.007988 d : 0.119852 + dxz : 0.013092 + dyz : 0.016156 + dx2y2 : 0.039891 + dxy : 0.042725 + + 5 C s : 2.843324 s : 2.843324 + pz : 0.988628 p : 3.088118 + px : 1.051979 + py : 1.047511 + dz2 : 0.006316 d : 0.092932 + dxz : 0.008607 + dyz : 0.009719 + dx2y2 : 0.030762 + dxy : 0.037528 + + 6 C s : 2.853501 s : 2.853501 + pz : 0.960098 p : 3.067323 + px : 1.067943 + py : 1.039282 + dz2 : 0.006043 d : 0.093944 + dxz : 0.016477 + dyz : 0.004424 + dx2y2 : 0.035570 + dxy : 0.031431 + + 7 C s : 2.859812 s : 2.859812 + pz : 0.987447 p : 3.087980 + px : 1.046865 + py : 1.053668 + dz2 : 0.006636 d : 0.088376 + dxz : 0.005822 + dyz : 0.012245 + dx2y2 : 0.036044 + dxy : 0.027630 + + 8 C s : 2.843707 s : 2.843707 + pz : 0.969391 p : 2.940968 + px : 0.976929 + py : 0.994647 + dz2 : 0.010770 d : 0.164751 + dxz : 0.022115 + dyz : 0.021121 + dx2y2 : 0.053300 + dxy : 0.057445 + + 9 O s : 3.439680 s : 3.439680 + pz : 1.724412 p : 4.629094 + px : 1.607686 + py : 1.296996 + dz2 : 0.002127 d : 0.021519 + dxz : 0.002438 + dyz : 0.004576 + dx2y2 : 0.006269 + dxy : 0.006110 + + 10 C s : 2.854181 s : 2.854181 + pz : 1.012153 p : 3.102444 + px : 1.052374 + py : 1.037916 + dz2 : 0.006723 d : 0.089772 + dxz : 0.014181 + dyz : 0.004200 + dx2y2 : 0.036425 + dxy : 0.028243 + + 11 O s : 3.589227 s : 3.589227 + pz : 1.385762 p : 4.586445 + px : 1.762963 + py : 1.437720 + dz2 : 0.003829 d : 0.026516 + dxz : 0.000159 + dyz : 0.006078 + dx2y2 : 0.011306 + dxy : 0.005144 + + 12 H s : 0.712449 s : 0.712449 + pz : 0.050991 p : 0.149385 + px : 0.062084 + py : 0.036310 + + 13 H s : 0.898350 s : 0.898350 + pz : 0.017625 p : 0.077733 + px : 0.014544 + py : 0.045564 + + 14 H s : 0.887967 s : 0.887967 + pz : 0.012056 p : 0.071841 + px : 0.014499 + py : 0.045287 + + 15 H s : 0.900722 s : 0.900722 + pz : 0.017068 p : 0.074512 + px : 0.029398 + py : 0.028046 + + 16 H s : 0.899157 s : 0.899157 + pz : 0.014395 p : 0.067347 + px : 0.012757 + py : 0.040195 + + 17 H s : 0.892434 s : 0.892434 + pz : 0.015585 p : 0.071485 + px : 0.040911 + py : 0.014989 + + 18 H s : 0.722617 s : 0.722617 + pz : 0.050567 p : 0.161979 + px : 0.034330 + py : 0.077082 + + 19 H s : 0.901311 s : 0.901311 + pz : 0.017320 p : 0.072490 + px : 0.013381 + py : 0.041789 + + + + ***************************** + * 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 O 8.2331 8.0000 -0.2331 2.1925 2.1925 -0.0000 + 1 C 5.8432 6.0000 0.1568 4.2946 4.2946 -0.0000 + 2 C 6.0272 6.0000 -0.0272 3.7236 3.7236 0.0000 + 3 C 5.9632 6.0000 0.0368 3.8174 3.8174 -0.0000 + 4 C 5.8842 6.0000 0.1158 3.7746 3.7746 0.0000 + 5 C 6.0052 6.0000 -0.0052 3.7996 3.7996 -0.0000 + 6 C 5.9847 6.0000 0.0153 3.8226 3.8226 -0.0000 + 7 C 6.0104 6.0000 -0.0104 3.8123 3.8123 -0.0000 + 8 C 5.8078 6.0000 0.1922 3.9311 3.9311 -0.0000 + 9 O 8.2481 8.0000 -0.2481 2.1893 2.1893 -0.0000 + 10 C 6.0725 6.0000 -0.0725 3.7564 3.7564 0.0000 + 11 O 8.2297 8.0000 -0.2297 2.2615 2.2615 0.0000 + 12 H 0.7789 1.0000 0.2211 0.9931 0.9931 -0.0000 + 13 H 1.0121 1.0000 -0.0121 1.0010 1.0010 0.0000 + 14 H 0.9922 1.0000 0.0078 1.0345 1.0345 -0.0000 + 15 H 1.0354 1.0000 -0.0354 0.9865 0.9865 -0.0000 + 16 H 1.0082 1.0000 -0.0082 0.9777 0.9777 -0.0000 + 17 H 1.0177 1.0000 -0.0177 0.9958 0.9958 -0.0000 + 18 H 0.7999 1.0000 0.2001 0.9908 0.9908 -0.0000 + 19 H 1.0464 1.0000 -0.0464 1.0034 1.0034 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1985 B( 0-O , 12-H ) : 0.9098 B( 1-C , 2-C ) : 0.9974 +B( 1-C , 11-O ) : 2.0188 B( 2-C , 3-C ) : 1.7194 B( 2-C , 13-H ) : 0.9524 +B( 3-C , 4-C ) : 1.0601 B( 3-C , 14-H ) : 0.9673 B( 4-C , 5-C ) : 1.3222 +B( 4-C , 10-C ) : 1.3080 B( 5-C , 6-C ) : 1.3910 B( 5-C , 15-H ) : 0.9887 +B( 6-C , 7-C ) : 1.3431 B( 6-C , 16-H ) : 0.9705 B( 7-C , 8-C ) : 1.3487 +B( 7-C , 17-H ) : 0.9953 B( 8-C , 9-O ) : 1.1269 B( 8-C , 10-C ) : 1.3085 +B( 9-O , 18-H ) : 0.9390 B( 10-C , 19-H ) : 0.9942 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.975 sec +Sum of individual times .... 2.835 sec ( 95.3%) + +SCF preparation .... 0.431 sec ( 14.5%) +Fock matrix formation .... 2.156 sec ( 72.5%) + Startup .... 0.003 sec ( 0.1% of F) + Split-RI-J .... 0.837 sec ( 38.8% of F) + XC integration .... 1.364 sec ( 63.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.394 sec ( 28.9% of XC) + Density eval. .... 0.225 sec ( 16.5% of XC) + XC-Functional eval. .... 0.070 sec ( 5.1% of XC) + XC-Potential eval. .... 0.298 sec ( 21.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.025 sec ( 0.9%) +Total Energy calculation .... 0.013 sec ( 0.4%) +Population analysis .... 0.013 sec ( 0.4%) +Orbital Transformation .... 0.020 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.082 sec ( 2.7%) +SOSCF solution .... 0.093 sec ( 3.1%) +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021359420 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.348277916867 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : 0.000277100 0.000088375 -0.000009559 + 2 C : 0.000288799 -0.000043719 -0.000001631 + 3 C : 0.000291307 0.000032545 -0.000015798 + 4 C : 0.000186553 -0.000156540 0.000010321 + 5 C : 0.000027856 -0.000011268 0.000002625 + 6 C : -0.000018276 0.000297168 -0.000029663 + 7 C : -0.000175012 0.000376134 -0.000033137 + 8 C : -0.000289833 0.000156470 -0.000004389 + 9 C : -0.000296051 -0.000118542 0.000021239 + 10 O : -0.000298810 -0.000270352 0.000026508 + 11 C : -0.000142977 -0.000237382 0.000032579 + 12 O : 0.000181442 -0.000200136 0.000012824 + 13 H : 0.000039629 0.000009387 0.000000056 + 14 H : 0.000084724 0.000060694 -0.000010329 + 15 H : 0.000064360 -0.000086143 0.000007010 + 16 H : 0.000017301 0.000133014 -0.000014413 + 17 H : -0.000037323 0.000120185 -0.000011436 + 18 H : -0.000108361 0.000047477 -0.000000843 + 19 H : -0.000066885 -0.000057331 -0.000000117 + 20 H : -0.000025543 -0.000140038 0.000018154 + +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 ... 0.0010975924 +RMS gradient ... 0.0001416986 +MAX gradient ... 0.0003761343 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002361634 -0.026168799 -0.016396644 + 2 C : -0.047198348 0.079038723 -0.015396860 + 3 C : -0.053876044 -0.016226239 0.007701835 + 4 C : 0.022789639 0.028077550 -0.003128617 + 5 C : -0.004506137 0.004404911 -0.000872967 + 6 C : 0.011487022 -0.018853846 0.001716124 + 7 C : 0.003001049 -0.021064746 0.000404231 + 8 C : 0.005450067 0.009397113 -0.003067454 + 9 C : 0.028231122 0.042053586 0.004418285 + 10 O : 0.002614299 -0.004856351 0.004923086 + 11 C : 0.000695065 0.018269652 -0.000983426 + 12 O : 0.008878041 -0.042562340 0.000944666 + 13 H : 0.042499618 0.009007695 0.024191670 + 14 H : -0.000727671 -0.031827149 0.003126081 + 15 H : 0.001793280 0.007174029 -0.000522587 + 16 H : -0.018944150 -0.014703609 0.002168763 + 17 H : -0.001250399 -0.008023757 0.001033293 + 18 H : 0.012221107 -0.004674862 0.000679683 + 19 H : -0.013657259 -0.026344867 -0.008864682 + 20 H : -0.001861934 0.017883305 -0.002074480 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000094481 0.0000701596 -0.0000645890 + +Norm of the Cartesian gradient ... 0.1607705852 +RMS gradient ... 0.0207553933 +MAX gradient ... 0.0790387226 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.979 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.049 sec ( 5.0%) +RI-J Coulomb gradient .... 0.237 sec ( 24.2%) +XC gradient .... 0.651 sec ( 66.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.348277917 Eh +Current gradient norm .... 0.160770585 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 .... 0.947900718 +Lowest eigenvalues of augmented Hessian: + -0.042544868 0.015139621 0.017671419 0.019052711 0.021250293 +Length of the computed step .... 0.336075170 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014137 + iter: 5 x= -0.031185 g= 6.293385 f(x)= 0.107099 + iter: 10 x= -0.065945 g= 0.703368 f(x)= 0.000000 +The output lambda is .... -0.065945 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0317999364 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0571606737 RMS(Int)= 1.4890854666 + Iter 5: RMS(Cart)= 0.0000001290 RMS(Int)= 0.0000000917 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0159120464 0.0001000000 NO + MAX gradient 0.0560058261 0.0003000000 NO + RMS step 0.0317999364 0.0020000000 NO + MAX step 0.0965911480 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0511 Max(Angles) 5.10 + Max(Dihed) 5.24 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,O 0) 1.3882 0.027678 -0.0233 1.3649 + 2. B(C 2,C 1) 1.4666 -0.002101 0.0021 1.4687 + 3. B(C 3,C 2) 1.3137 -0.056006 0.0332 1.3469 + 4. B(C 4,C 3) 1.4356 -0.024270 0.0216 1.4572 + 5. B(C 5,C 4) 1.3770 -0.039811 0.0296 1.4065 + 6. B(C 6,C 5) 1.3820 -0.017292 0.0130 1.3950 + 7. B(C 7,C 6) 1.3785 -0.026615 0.0193 1.3978 + 8. B(C 8,C 7) 1.3879 -0.019347 0.0143 1.4023 + 9. B(O 9,C 8) 1.3995 0.028446 -0.0248 1.3747 + 10. B(C 10,C 8) 1.3809 -0.021696 0.0161 1.3970 + 11. B(C 10,C 4) 1.3810 -0.032214 0.0242 1.4052 + 12. B(O 11,C 1) 1.2621 0.043133 -0.0237 1.2384 + 13. B(H 12,O 0) 1.0294 0.045292 -0.0511 0.9783 + 14. B(H 13,C 2) 1.0578 -0.031841 0.0358 1.0935 + 15. B(H 14,C 3) 1.0936 -0.006811 0.0086 1.1022 + 16. B(H 15,C 5) 1.0658 -0.023924 0.0276 1.0934 + 17. B(H 16,C 6) 1.0905 -0.007668 0.0095 1.1000 + 18. B(H 17,C 7) 1.0798 -0.013072 0.0157 1.0955 + 19. B(H 18,O 9) 1.0017 0.026184 -0.0271 0.9746 + 20. B(H 19,C 10) 1.0767 -0.018027 0.0215 1.0981 + 21. A(C 1,O 0,H 12) 120.00 0.035761 -4.94 115.06 + 22. A(C 2,C 1,O 11) 120.20 -0.016150 1.98 122.18 + 23. A(O 0,C 1,O 11) 117.14 -0.026931 3.13 120.27 + 24. A(O 0,C 1,C 2) 122.65 0.043081 -5.10 117.55 + 25. A(C 3,C 2,H 13) 121.06 -0.003625 0.47 121.53 + 26. A(C 1,C 2,H 13) 118.45 0.002492 -0.34 118.10 + 27. A(C 1,C 2,C 3) 120.49 0.001134 -0.13 120.37 + 28. A(C 2,C 3,C 4) 124.34 -0.011896 1.43 125.77 + 29. A(C 2,C 3,H 14) 116.04 0.002936 -0.28 115.76 + 30. A(C 4,C 3,H 14) 119.62 0.008960 -1.14 118.48 + 31. A(C 5,C 4,C 10) 116.74 -0.003614 0.52 117.26 + 32. A(C 3,C 4,C 10) 120.63 0.009293 -1.13 119.50 + 33. A(C 3,C 4,C 5) 122.63 -0.005679 0.61 123.24 + 34. A(C 4,C 5,C 6) 120.43 0.002012 -0.17 120.27 + 35. A(C 6,C 5,H 15) 117.23 -0.003744 0.45 117.68 + 36. A(C 4,C 5,H 15) 122.34 0.001732 -0.28 122.05 + 37. A(C 7,C 6,H 16) 117.17 -0.005466 0.72 117.89 + 38. A(C 5,C 6,C 7) 122.98 0.005034 -0.64 122.34 + 39. A(C 5,C 6,H 16) 119.86 0.000432 -0.08 119.77 + 40. A(C 6,C 7,C 8) 116.72 -0.009033 0.98 117.70 + 41. A(C 8,C 7,H 17) 120.03 0.003771 -0.39 119.64 + 42. A(C 6,C 7,H 17) 123.25 0.005262 -0.59 122.67 + 43. A(O 9,C 8,C 10) 120.48 -0.006355 0.78 121.26 + 44. A(C 7,C 8,C 10) 120.01 -0.001735 0.14 120.15 + 45. A(C 7,C 8,O 9) 119.50 0.008090 -0.92 118.59 + 46. A(C 8,O 9,H 18) 119.19 0.030352 -4.16 115.03 + 47. A(C 8,C 10,H 19) 118.86 -0.002045 0.20 119.06 + 48. A(C 4,C 10,H 19) 118.02 -0.005290 0.64 118.66 + 49. A(C 4,C 10,C 8) 123.12 0.007335 -0.83 122.28 + 50. D(O 11,C 1,O 0,H 12) -39.39 -0.007270 4.67 -34.73 + 51. D(C 2,C 1,O 0,H 12) 140.61 -0.008110 5.24 145.85 + 52. D(H 13,C 2,C 1,O 0) 0.00 0.000810 -0.54 -0.54 + 53. D(C 3,C 2,C 1,O 0) -180.00 0.000477 -0.35 -180.35 + 54. D(C 3,C 2,C 1,O 11) 0.00 -0.000387 0.24 0.24 + 55. D(H 13,C 2,C 1,O 11) -180.00 -0.000055 0.05 -179.95 + 56. D(C 4,C 3,C 2,C 1) 180.00 0.000612 -0.32 179.68 + 57. D(H 14,C 3,C 2,C 1) -0.00 0.000475 -0.24 -0.25 + 58. D(H 14,C 3,C 2,H 13) 180.00 0.000134 -0.05 179.95 + 59. D(C 4,C 3,C 2,H 13) -0.00 0.000271 -0.13 -0.13 + 60. D(C 10,C 4,C 3,H 14) 0.01 -0.000004 0.01 0.01 + 61. D(C 5,C 4,C 3,H 14) -180.00 0.000111 -0.07 -180.06 + 62. D(C 5,C 4,C 3,C 2) 0.00 -0.000030 0.02 0.02 + 63. D(C 10,C 4,C 3,C 2) -179.99 -0.000145 0.09 -179.91 + 64. D(C 6,C 5,C 4,C 3) -180.00 -0.000116 0.07 -179.93 + 65. D(H 15,C 5,C 4,C 10) -180.00 0.000044 -0.03 -180.03 + 66. D(H 15,C 5,C 4,C 3) 0.00 -0.000068 0.04 0.05 + 67. D(C 6,C 5,C 4,C 10) -0.00 -0.000004 0.00 0.00 + 68. D(H 16,C 6,C 5,H 15) 0.00 -0.000069 0.04 0.04 + 69. D(H 16,C 6,C 5,C 4) -180.00 -0.000023 0.01 -179.99 + 70. D(C 7,C 6,C 5,H 15) 180.00 0.000282 -0.17 179.83 + 71. D(C 7,C 6,C 5,C 4) 0.00 0.000327 -0.20 -0.20 + 72. D(H 17,C 7,C 6,H 16) -0.00 0.000190 -0.11 -0.12 + 73. D(H 17,C 7,C 6,C 5) -180.00 -0.000152 0.09 -179.91 + 74. D(C 8,C 7,C 6,H 16) 180.00 0.000019 -0.01 179.99 + 75. D(C 8,C 7,C 6,C 5) -0.00 -0.000323 0.19 0.19 + 76. D(C 10,C 8,C 7,H 17) 180.00 -0.000156 0.10 180.10 + 77. D(C 10,C 8,C 7,C 6) 0.00 0.000009 -0.00 -0.00 + 78. D(O 9,C 8,C 7,H 17) -0.00 0.001112 -0.68 -0.68 + 79. D(O 9,C 8,C 7,C 6) 180.00 0.001277 -0.78 179.22 + 80. D(H 18,O 9,C 8,C 7) 145.31 -0.003992 2.60 147.91 + 81. D(H 18,O 9,C 8,C 10) -34.69 -0.002717 1.82 -32.88 + 82. D(H 19,C 10,C 8,O 9) 0.00 -0.000811 0.50 0.50 + 83. D(C 4,C 10,C 8,O 9) -180.00 -0.000968 0.60 -179.40 + 84. D(C 4,C 10,C 8,C 7) -0.00 0.000313 -0.20 -0.20 + 85. D(H 19,C 10,C 4,C 5) -180.00 -0.000466 0.29 -179.71 + 86. D(H 19,C 10,C 4,C 3) -0.00 -0.000358 0.22 0.21 + 87. D(H 19,C 10,C 8,C 7) 180.00 0.000470 -0.29 179.71 + 88. D(C 8,C 10,C 4,C 5) 0.00 -0.000311 0.19 0.19 + 89. D(C 8,C 10,C 4,C 3) 180.00 -0.000202 0.12 180.12 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.827 %) +Internal coordinates : 0.000 s ( 0.758 %) +B/P matrices and projection : 0.001 s (27.833 %) +Hessian update/contruction : 0.000 s ( 8.543 %) +Making the step : 0.001 s (45.195 %) +Converting the step to Cartesian: 0.000 s ( 2.756 %) +Storing new data : 0.000 s ( 0.965 %) +Checking convergence : 0.000 s ( 0.861 %) +Final printing : 0.000 s (12.263 %) +Total time : 0.003 s + +Time for energy+gradient : 6.846 s +Time for complete geometry iter : 7.476 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.638776 0.333629 -0.181186 + C 3.542593 -0.471498 -0.066633 + C 2.221800 0.169583 -0.106601 + C 1.101767 -0.571710 -0.005627 + C -0.262676 -0.060342 -0.024354 + C -0.572406 1.305523 -0.154246 + C -1.902069 1.727228 -0.163194 + C -2.970805 0.833404 -0.050196 + C -2.669320 -0.529890 0.079681 + O -3.706012 -1.423481 0.208407 + C -1.338994 -0.956075 0.093092 + O 3.677698 -1.696471 0.054665 + H 5.419688 0.045908 0.333027 + H 2.179999 1.256778 -0.216609 + H 1.254402 -1.658039 0.100964 + H 0.203515 2.069850 -0.250424 + H -2.135022 2.797440 -0.265453 + H -4.016931 1.158528 -0.058117 + H -3.542805 -2.302923 -0.178631 + H -1.123198 -2.027439 0.200530 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.766017 0.630468 -0.342393 + 1 C 6.0000 0 12.011 6.694530 -0.891001 -0.125917 + 2 C 6.0000 0 12.011 4.198593 0.320465 -0.201447 + 3 C 6.0000 0 12.011 2.082037 -1.080376 -0.010633 + 4 C 6.0000 0 12.011 -0.496387 -0.114030 -0.046023 + 5 C 6.0000 0 12.011 -1.081690 2.467080 -0.291483 + 6 C 6.0000 0 12.011 -3.594390 3.263987 -0.308392 + 7 C 6.0000 0 12.011 -5.614008 1.574905 -0.094857 + 8 C 6.0000 0 12.011 -5.044284 -1.001347 0.150575 + 9 O 8.0000 0 15.999 -7.003348 -2.689990 0.393833 + 10 C 6.0000 0 12.011 -2.530331 -1.806720 0.175919 + 11 O 8.0000 0 15.999 6.949842 -3.205865 0.103302 + 12 H 1.0000 0 1.008 10.241726 0.086753 0.629330 + 13 H 1.0000 0 1.008 4.119601 2.374967 -0.409332 + 14 H 1.0000 0 1.008 2.370476 -3.133240 0.190795 + 15 H 1.0000 0 1.008 0.384588 3.911450 -0.473233 + 16 H 1.0000 0 1.008 -4.034607 5.286395 -0.501634 + 17 H 1.0000 0 1.008 -7.590899 2.189300 -0.109825 + 18 H 1.0000 0 1.008 -6.694931 -4.351894 -0.337564 + 19 H 1.0000 0 1.008 -2.122537 -3.831305 0.378946 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364906616746 0.00000000 0.00000000 + C 2 1 0 1.468698320322 117.54718511 0.00000000 + C 3 2 1 1.346916987349 120.36725130 179.65291257 + C 4 3 2 1.457241557709 125.76804340 179.67603357 + C 5 4 3 1.406552651631 123.23898814 0.00000000 + C 6 5 4 1.394962532901 120.26827516 180.07562988 + C 7 6 5 1.397814494633 122.34120739 359.80194747 + C 8 7 6 1.402259351658 117.69593026 0.19544052 + O 9 8 7 1.374702170184 118.58750630 179.22291755 + C 9 8 7 1.396990745040 120.14732652 0.00000000 + O 2 1 3 1.238355949611 120.27176389 179.42108171 + H 1 2 3 0.978275152290 115.05505735 145.84855283 + H 3 2 1 1.093546506385 118.10402102 359.46153028 + H 4 3 2 1.102166141420 115.75637019 359.75472175 + H 6 5 4 1.093389213425 122.05130857 0.04645009 + H 7 6 5 1.100035497625 119.77276991 180.01417592 + H 8 7 6 1.095512444489 122.66672492 180.09459000 + H 10 9 8 0.974604129969 115.02946516 147.90909087 + H 11 9 8 1.098149081205 119.05853695 179.70865431 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579299704027 0.00000000 0.00000000 + C 2 1 0 2.775437598759 117.54718511 0.00000000 + C 3 2 1 2.545304231216 120.36725130 179.65291257 + C 4 3 2 2.753787455038 125.76804340 179.67603357 + C 5 4 3 2.657999304523 123.23898814 0.00000000 + C 6 5 4 2.636097154264 120.26827516 180.07562988 + C 7 6 5 2.641486580882 122.34120739 359.80194747 + C 8 7 6 2.649886143364 117.69593026 0.19544052 + O 9 8 7 2.597810617354 118.58750630 179.22291755 + C 9 8 7 2.639929919747 120.14732652 0.00000000 + O 2 1 3 2.340153601077 120.27176389 179.42108171 + H 1 2 3 1.848672121448 115.05505735 145.84855283 + H 3 2 1 2.066503411775 118.10402102 359.46153028 + H 4 3 2 2.082792161365 115.75637019 359.75472175 + H 6 5 4 2.066206171157 122.05130857 0.04645009 + H 7 6 5 2.078765828103 119.77276991 180.01417592 + H 8 7 6 2.070218496387 122.66672492 180.09459000 + H 10 9 8 1.841734894631 115.02946516 147.90909087 + H 11 9 8 2.075201017695 119.05853695 179.70865431 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3831 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9865 + la=0 lb=0: 1147 shell pairs + la=1 lb=0: 1395 shell pairs + la=1 lb=1: 447 shell pairs + la=2 lb=0: 485 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.62 + MB left = 4087.38 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.935543460687 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.671e-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 ... 98027 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4901 +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: 26.0 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: 11.5 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 -572.3483636862646335 0.00e+00 2.71e-03 2.50e-02 1.71e-02 0.700 0.2 + 2 -572.3503030903904119 -1.94e-03 2.24e-03 2.07e-02 1.23e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.3516192792629909 -1.32e-03 1.59e-03 1.43e-02 8.39e-03 0.700 0.2 + 4 -572.3525123737748572 -8.93e-04 3.87e-03 3.69e-02 6.01e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3546208615456408 -2.11e-03 2.41e-04 2.21e-03 1.34e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3546311071817172 -1.02e-05 2.49e-04 3.07e-03 3.14e-04 0.2 + 7 -572.3546040382112778 2.71e-05 1.94e-04 2.62e-03 1.16e-03 0.1 + 8 -572.3546347876959999 -3.07e-05 9.29e-05 6.56e-04 9.35e-05 0.1 + 9 -572.3546330363602692 1.75e-06 6.51e-05 4.65e-04 2.63e-04 0.2 + 10 -572.3546352787401474 -2.24e-06 3.84e-05 4.75e-04 6.62e-05 0.1 + 11 -572.3546348517173783 4.27e-07 2.64e-05 3.44e-04 1.19e-04 0.1 + 12 -572.3546353847938235 -5.33e-07 8.23e-06 8.94e-05 1.01e-05 0.1 + 13 -572.3546353647208207 2.01e-08 5.67e-06 6.54e-05 2.61e-05 0.1 + 14 -572.3546353883492657 -2.36e-08 2.44e-06 2.36e-05 2.98e-06 0.1 + 15 -572.3546353873701946 9.79e-10 1.71e-06 1.55e-05 6.11e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.35463538994247 Eh -15574.56142 eV + +Components: +Nuclear Repulsion : 615.93554346068743 Eh 16760.45822 eV +Electronic Energy : -1188.29017885062967 Eh -32335.01965 eV +One Electron Energy: -2000.70192443707447 Eh -54441.86713 eV +Two Electron Energy: 812.41174558644468 Eh 22106.84749 eV + +Virial components: +Potential Energy : -1139.47528982483800 Eh -31006.69899 eV +Kinetic Energy : 567.12065443489541 Eh 15432.13756 eV +Virial Ratio : 2.00922904308654 + +DFT components: +N(Alpha) : 43.000000483783 electrons +N(Beta) : 43.000000483783 electrons +N(Total) : 86.000000967567 electrons +E(X) : -73.882251994863 Eh +E(C) : -2.893788348626 Eh +E(XC) : -76.776040343489 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.7907e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5451e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7097e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3404e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.1059e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.0341e-06 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: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021115257 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.375750646498 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : 0.000265676 0.000094451 -0.000012721 + 2 C : 0.000278887 -0.000042991 0.000000816 + 3 C : 0.000297898 0.000030341 -0.000014540 + 4 C : 0.000175599 -0.000156216 0.000010068 + 5 C : 0.000032625 -0.000014030 0.000002073 + 6 C : -0.000019530 0.000314388 -0.000030891 + 7 C : -0.000166237 0.000381780 -0.000033469 + 8 C : -0.000290506 0.000151893 -0.000005102 + 9 C : -0.000294441 -0.000127236 0.000020219 + 10 O : -0.000294853 -0.000265778 0.000026919 + 11 C : -0.000135650 -0.000252619 0.000032146 + 12 O : 0.000181855 -0.000197897 0.000014286 + 13 H : 0.000038848 0.000004834 0.000001959 + 14 H : 0.000086661 0.000061277 -0.000010186 + 15 H : 0.000058624 -0.000084971 0.000006887 + 16 H : 0.000015719 0.000134637 -0.000014126 + 17 H : -0.000035508 0.000117405 -0.000010851 + 18 H : -0.000107342 0.000045171 -0.000000985 + 19 H : -0.000066016 -0.000056913 0.000000017 + 20 H : -0.000022308 -0.000137527 0.000017479 + +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 ... 0.0010970223 +RMS gradient ... 0.0001416250 +MAX gradient ... 0.0003817804 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.014078322 -0.028533198 -0.002339647 + 2 C : -0.019846673 0.043932690 -0.005846790 + 3 C : -0.012994639 -0.013327372 0.005784852 + 4 C : 0.005926300 0.004333183 -0.000280917 + 5 C : -0.000456060 0.000176797 -0.000081824 + 6 C : 0.003150616 -0.008077916 0.000686820 + 7 C : 0.003876161 -0.008171554 -0.000329420 + 8 C : -0.002091928 0.003604884 -0.002195096 + 9 C : 0.010282128 0.018124006 0.002655626 + 10 O : 0.008075135 -0.011046745 -0.000331265 + 11 C : -0.004201667 0.008555809 0.000460703 + 12 O : 0.002687422 -0.017118937 -0.002781078 + 13 H : 0.005898857 0.014060648 0.005686841 + 14 H : -0.001304941 -0.005054361 0.000346889 + 15 H : 0.001661060 0.001445376 -0.000058995 + 16 H : -0.004847075 -0.000501607 0.000226949 + 17 H : -0.001589762 -0.001182189 0.000278214 + 18 H : 0.001913675 -0.000862671 0.000401083 + 19 H : -0.010250266 -0.003193035 -0.001737779 + 20 H : 0.000033333 0.002836190 -0.000545166 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000188196 -0.0000085373 -0.0004004845 + +Norm of the Cartesian gradient ... 0.0739839502 +RMS gradient ... 0.0095512869 +MAX gradient ... 0.0439326901 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.814 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.034 sec ( 4.1%) +RI-J Coulomb gradient .... 0.213 sec ( 26.2%) +XC gradient .... 0.529 sec ( 65.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.375750646 Eh +Current gradient norm .... 0.073983950 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 .... 0.910608659 +Lowest eigenvalues of augmented Hessian: + -0.015837952 0.015138954 0.017678174 0.019052727 0.021320549 +Length of the computed step .... 0.453839007 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014138 + iter: 5 x= -0.024306 g= 12.907266 f(x)= 0.156849 + iter: 10 x= -0.040602 g= 2.204511 f(x)= 0.000000 +The output lambda is .... -0.040602 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0317999364 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0418614237 RMS(Int)= 0.6659940091 + Iter 5: RMS(Cart)= 0.0000016560 RMS(Int)= 0.0000013176 +done +Storing new coordinates .... done +The predicted energy change is .... -0.008085696 +Previously predicted energy change .... -0.023067895 +Actually observed energy change .... -0.027472730 +Ratio of predicted to observed change .... 1.190950892 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0274727296 0.0000050000 NO + RMS gradient 0.0059509539 0.0001000000 NO + MAX gradient 0.0246268130 0.0003000000 NO + RMS step 0.0317999364 0.0020000000 NO + MAX step 0.1600194357 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0157 Max(Angles) 4.93 + Max(Dihed) 9.17 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,O 0) 1.3649 0.007232 -0.0105 1.3544 + 2. B(C 2,C 1) 1.4687 -0.003003 0.0046 1.4733 + 3. B(C 3,C 2) 1.3469 -0.012923 0.0138 1.3607 + 4. B(C 4,C 3) 1.4572 -0.003554 0.0059 1.4631 + 5. B(C 5,C 4) 1.4066 -0.009409 0.0123 1.4189 + 6. B(C 6,C 5) 1.3950 -0.003507 0.0047 1.3996 + 7. B(C 7,C 6) 1.3978 -0.006503 0.0083 1.4061 + 8. B(C 8,C 7) 1.4023 -0.005371 0.0069 1.4092 + 9. B(O 9,C 8) 1.3747 0.010705 -0.0154 1.3593 + 10. B(C 10,C 8) 1.3970 -0.007047 0.0089 1.4059 + 11. B(C 10,C 4) 1.4052 -0.007977 0.0105 1.4158 + 12. B(O 11,C 1) 1.2384 0.016951 -0.0157 1.2227 + 13. B(H 12,O 0) 0.9783 0.003561 -0.0079 0.9704 + 14. B(H 13,C 2) 1.0935 -0.005008 0.0099 1.1034 + 15. B(H 14,C 3) 1.1022 -0.001201 0.0025 1.1047 + 16. B(H 15,C 5) 1.0934 -0.003812 0.0076 1.1010 + 17. B(H 16,C 6) 1.1000 -0.000841 0.0019 1.1019 + 18. B(H 17,C 7) 1.0955 -0.002086 0.0043 1.0998 + 19. B(H 18,O 9) 0.9746 0.001859 -0.0040 0.9706 + 20. B(H 19,C 10) 1.0981 -0.002812 0.0058 1.1039 + 21. A(C 1,O 0,H 12) 115.06 0.022549 -4.93 110.13 + 22. A(C 2,C 1,O 11) 122.18 -0.011174 2.13 124.31 + 23. A(O 0,C 1,O 11) 120.27 -0.013452 2.52 122.79 + 24. A(O 0,C 1,C 2) 117.55 0.024627 -4.65 112.89 + 25. A(C 3,C 2,H 13) 121.53 -0.002007 0.41 121.94 + 26. A(C 1,C 2,H 13) 118.10 0.001084 -0.24 117.86 + 27. A(C 1,C 2,C 3) 120.37 0.000923 -0.17 120.20 + 28. A(C 2,C 3,C 4) 125.77 -0.005479 1.06 126.83 + 29. A(C 2,C 3,H 14) 115.76 0.000818 -0.10 115.66 + 30. A(C 4,C 3,H 14) 118.48 0.004661 -0.96 117.52 + 31. A(C 5,C 4,C 10) 117.26 -0.003702 0.71 117.97 + 32. A(C 3,C 4,C 10) 119.50 0.004668 -0.89 118.61 + 33. A(C 3,C 4,C 5) 123.24 -0.000967 0.18 123.42 + 34. A(C 4,C 5,C 6) 120.27 0.000802 -0.14 120.13 + 35. A(C 6,C 5,H 15) 117.68 -0.003549 0.73 118.41 + 36. A(C 4,C 5,H 15) 122.05 0.002747 -0.59 121.46 + 37. A(C 7,C 6,H 16) 117.89 -0.003559 0.74 118.62 + 38. A(C 5,C 6,C 7) 122.34 0.003345 -0.66 121.68 + 39. A(C 5,C 6,H 16) 119.77 0.000215 -0.07 119.70 + 40. A(C 6,C 7,C 8) 117.70 -0.005559 1.02 118.71 + 41. A(C 8,C 7,H 17) 119.64 0.002471 -0.44 119.19 + 42. A(C 6,C 7,H 17) 122.67 0.003088 -0.57 122.09 + 43. A(O 9,C 8,C 10) 121.26 -0.004090 0.76 122.02 + 44. A(C 7,C 8,C 10) 120.15 0.001366 -0.24 119.91 + 45. A(C 7,C 8,O 9) 118.59 0.002732 -0.52 118.06 + 46. A(C 8,O 9,H 18) 115.03 0.018003 -3.91 111.12 + 47. A(C 8,C 10,H 19) 119.06 -0.001246 0.21 119.26 + 48. A(C 4,C 10,H 19) 118.66 -0.002502 0.48 119.13 + 49. A(C 4,C 10,C 8) 122.29 0.003749 -0.68 121.60 + 50. D(O 11,C 1,O 0,H 12) -34.73 -0.008530 9.17 -25.56 + 51. D(C 2,C 1,O 0,H 12) 145.85 -0.008511 8.86 154.71 + 52. D(H 13,C 2,C 1,O 0) -0.54 0.000265 -0.10 -0.64 + 53. D(C 3,C 2,C 1,O 0) 179.65 -0.000009 0.15 179.80 + 54. D(C 3,C 2,C 1,O 11) 0.24 0.000018 -0.17 0.07 + 55. D(H 13,C 2,C 1,O 11) -179.95 0.000292 -0.42 -180.37 + 56. D(C 4,C 3,C 2,C 1) 179.68 0.000447 -0.35 179.32 + 57. D(H 14,C 3,C 2,C 1) -0.25 0.000328 -0.25 -0.49 + 58. D(H 14,C 3,C 2,H 13) 179.95 0.000038 0.00 179.96 + 59. D(C 4,C 3,C 2,H 13) -0.13 0.000157 -0.10 -0.22 + 60. D(C 10,C 4,C 3,H 14) 0.01 0.000006 -0.01 0.01 + 61. D(C 5,C 4,C 3,H 14) 179.94 0.000118 -0.12 179.82 + 62. D(C 5,C 4,C 3,C 2) 0.02 -0.000000 -0.01 0.01 + 63. D(C 10,C 4,C 3,C 2) -179.91 -0.000113 0.10 -179.81 + 64. D(C 6,C 5,C 4,C 3) -179.92 -0.000059 0.04 -179.89 + 65. D(H 15,C 5,C 4,C 10) 179.97 0.000064 -0.07 179.91 + 66. D(H 15,C 5,C 4,C 3) 0.05 -0.000052 0.04 0.09 + 67. D(C 6,C 5,C 4,C 10) 0.00 0.000058 -0.07 -0.07 + 68. D(H 16,C 6,C 5,H 15) 0.04 -0.000067 0.06 0.10 + 69. D(H 16,C 6,C 5,C 4) -179.99 -0.000059 0.06 -179.92 + 70. D(C 7,C 6,C 5,H 15) 179.83 0.000182 -0.16 179.67 + 71. D(C 7,C 6,C 5,C 4) -0.20 0.000191 -0.15 -0.35 + 72. D(H 17,C 7,C 6,H 16) -0.11 0.000084 -0.06 -0.18 + 73. D(H 17,C 7,C 6,C 5) -179.91 -0.000168 0.15 -179.76 + 74. D(C 8,C 7,C 6,H 16) 179.99 0.000016 -0.01 179.97 + 75. D(C 8,C 7,C 6,C 5) 0.20 -0.000237 0.20 0.39 + 76. D(C 10,C 8,C 7,H 17) -179.90 -0.000047 0.03 -179.87 + 77. D(C 10,C 8,C 7,C 6) -0.00 0.000021 -0.02 -0.02 + 78. D(O 9,C 8,C 7,H 17) -0.68 0.000608 -0.51 -1.19 + 79. D(O 9,C 8,C 7,C 6) 179.22 0.000676 -0.56 178.67 + 80. D(H 18,O 9,C 8,C 7) 147.91 -0.004015 4.22 152.13 + 81. D(H 18,O 9,C 8,C 10) -32.88 -0.003308 3.68 -29.20 + 82. D(H 19,C 10,C 8,O 9) 0.51 -0.000428 0.30 0.81 + 83. D(C 4,C 10,C 8,O 9) -179.40 -0.000498 0.34 -179.05 + 84. D(C 4,C 10,C 8,C 7) -0.20 0.000230 -0.21 -0.40 + 85. D(H 19,C 10,C 4,C 5) -179.71 -0.000343 0.29 -179.42 + 86. D(H 19,C 10,C 4,C 3) 0.22 -0.000235 0.19 0.40 + 87. D(H 19,C 10,C 8,C 7) 179.71 0.000301 -0.25 179.46 + 88. D(C 8,C 10,C 4,C 5) 0.19 -0.000271 0.25 0.44 + 89. D(C 8,C 10,C 4,C 3) -179.88 -0.000164 0.14 -179.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.599 %) +Internal coordinates : 0.000 s ( 0.775 %) +B/P matrices and projection : 0.001 s (29.115 %) +Hessian update/contruction : 0.000 s ( 8.706 %) +Making the step : 0.001 s (44.484 %) +Converting the step to Cartesian: 0.000 s ( 2.714 %) +Storing new data : 0.000 s ( 0.775 %) +Checking convergence : 0.000 s ( 0.987 %) +Final printing : 0.000 s (11.808 %) +Total time : 0.003 s + +Time for energy+gradient : 6.453 s +Time for complete geometry iter : 6.966 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.595800 0.361397 -0.156325 + C 3.558051 -0.501997 -0.046064 + C 2.246964 0.167969 -0.098734 + C 1.101651 -0.560857 -0.005680 + C -0.268454 -0.047886 -0.026999 + C -0.585385 1.329404 -0.152627 + C -1.921971 1.744661 -0.162765 + C -2.981382 0.826122 -0.057958 + C -2.679108 -0.544439 0.068373 + O -3.712595 -1.418016 0.196313 + C -1.338582 -0.967756 0.087047 + O 3.710901 -1.708705 0.078247 + H 5.386885 -0.011968 0.263661 + H 2.232952 1.265929 -0.207280 + H 1.236456 -1.652271 0.099299 + H 0.201473 2.094163 -0.243453 + H -2.160056 2.815945 -0.261958 + H -4.034060 1.144500 -0.069203 + H -3.475825 -2.293100 -0.150326 + H -1.113715 -2.043092 0.195524 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.684803 0.682941 -0.295412 + 1 C 6.0000 0 12.011 6.723742 -0.948637 -0.087047 + 2 C 6.0000 0 12.011 4.246147 0.317416 -0.186580 + 3 C 6.0000 0 12.011 2.081818 -1.059866 -0.010734 + 4 C 6.0000 0 12.011 -0.507305 -0.090491 -0.051020 + 5 C 6.0000 0 12.011 -1.106217 2.512209 -0.288423 + 6 C 6.0000 0 12.011 -3.631999 3.296931 -0.307581 + 7 C 6.0000 0 12.011 -5.633995 1.561144 -0.109524 + 8 C 6.0000 0 12.011 -5.062780 -1.028841 0.129206 + 9 O 8.0000 0 15.999 -7.015788 -2.679662 0.370978 + 10 C 6.0000 0 12.011 -2.529554 -1.828793 0.164496 + 11 O 8.0000 0 15.999 7.012587 -3.228985 0.147865 + 12 H 1.0000 0 1.008 10.179737 -0.022617 0.498247 + 13 H 1.0000 0 1.008 4.219668 2.392258 -0.391703 + 14 H 1.0000 0 1.008 2.336563 -3.122340 0.187648 + 15 H 1.0000 0 1.008 0.380729 3.957394 -0.460059 + 16 H 1.0000 0 1.008 -4.081914 5.321365 -0.495028 + 17 H 1.0000 0 1.008 -7.623269 2.162791 -0.130775 + 18 H 1.0000 0 1.008 -6.568358 -4.333331 -0.284074 + 19 H 1.0000 0 1.008 -2.104617 -3.860885 0.369488 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.354447568105 0.00000000 0.00000000 + C 2 1 0 1.473287986924 112.89479211 0.00000000 + C 3 2 1 1.360731103630 120.19957162 179.79620256 + C 4 3 2 1.463140976561 126.82618156 179.32298831 + C 5 4 3 1.418856204053 123.42067705 0.00000000 + C 6 5 4 1.399644380291 120.12871152 180.11737438 + C 7 6 5 1.406075922309 121.67844609 359.64834037 + C 8 7 6 1.409172377079 118.71334460 0.39583375 + O 9 8 7 1.359265228872 118.06140243 178.67583644 + C 9 8 7 1.405899676232 119.90552072 0.00000000 + O 2 1 3 1.222686152230 122.79373696 179.72959869 + H 1 2 3 0.970364074789 110.12802461 154.71016535 + H 3 2 1 1.103400910328 117.86029296 359.36101684 + H 4 3 2 1.104707578437 115.65539472 359.50533229 + H 6 5 4 1.101022851234 121.46050834 0.08995998 + H 7 6 5 1.101895166270 119.69819828 180.07673796 + H 8 7 6 1.099828048175 122.09214444 180.24769038 + H 10 9 8 0.970561889170 111.12231110 152.13512437 + H 11 9 8 1.103938729260 119.26353700 179.45770979 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.559534966473 0.00000000 0.00000000 + C 2 1 0 2.784110811683 112.89479211 0.00000000 + C 3 2 1 2.571409127770 120.19957162 179.79620256 + C 4 3 2 2.764935741018 126.82618156 179.32298831 + C 5 4 3 2.681249649075 123.42067705 0.00000000 + C 6 5 4 2.644944563632 120.12871152 180.11737438 + C 7 6 5 2.657098416665 121.67844609 359.64834037 + C 8 7 6 2.662949868167 118.71334460 0.39583375 + O 9 8 7 2.568639025931 118.06140243 178.67583644 + C 9 8 7 2.656765359846 119.90552072 0.00000000 + O 2 1 3 2.310541975452 122.79373696 179.72959869 + H 1 2 3 1.833722351547 110.12802461 154.71016535 + H 3 2 1 2.085125536439 117.86029296 359.36101684 + H 4 3 2 2.087594781313 115.65539472 359.50533229 + H 6 5 4 2.080631656022 121.46050834 0.08995998 + H 7 6 5 2.082280092542 119.69819828 180.07673796 + H 8 7 6 2.078373805457 122.09214444 180.24769038 + H 10 9 8 1.834096166552 111.12231110 152.13512437 + H 11 9 8 2.086141866931 119.26353700 179.45770979 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3825 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9843 + la=0 lb=0: 1145 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 445 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.793475906718 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.834e-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 ... 0.006 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 ... 98042 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 26.0 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: 11.5 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 -572.3577881902049285 0.00e+00 1.44e-03 1.19e-02 2.47e-02 0.700 0.2 + 2 -572.3594556404189007 -1.67e-03 1.23e-03 1.07e-02 1.79e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3606560896257633 -1.20e-03 8.89e-04 7.73e-03 1.27e-02 0.700 0.1 + 4 -572.3614747891238039 -8.19e-04 2.15e-03 1.84e-02 8.82e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3634360149881104 -1.96e-03 1.60e-04 1.98e-03 1.04e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3634383856863224 -2.37e-06 2.14e-04 2.42e-03 2.95e-04 0.2 + 7 -572.3634190228210628 1.94e-05 1.65e-04 2.06e-03 9.77e-04 0.2 + 8 -572.3634413672555183 -2.23e-05 9.03e-05 7.85e-04 1.11e-04 0.2 + 9 -572.3634397959201578 1.57e-06 6.14e-05 4.49e-04 1.81e-04 0.2 + 10 -572.3634419328006970 -2.14e-06 3.00e-05 3.09e-04 5.18e-05 0.2 + 11 -572.3634416439331289 2.89e-07 2.10e-05 2.46e-04 1.20e-04 0.2 + 12 -572.3634419895938663 -3.46e-07 7.85e-06 6.79e-05 9.22e-06 0.1 + 13 -572.3634419722125131 1.74e-08 5.49e-06 4.47e-05 2.55e-05 0.2 + 14 -572.3634419899995009 -1.78e-08 2.45e-06 2.35e-05 3.39e-06 0.2 + 15 -572.3634419842062471 5.79e-09 1.74e-06 1.70e-05 7.44e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.36344199064183 Eh -15574.80106 eV + +Components: +Nuclear Repulsion : 614.79347590671773 Eh 16729.38098 eV +Electronic Energy : -1187.15691789735956 Eh -32304.18205 eV +One Electron Energy: -1998.32951614575086 Eh -54377.31062 eV +Two Electron Energy: 811.17259824839118 Eh 22073.12857 eV + +Virial components: +Potential Energy : -1139.42004845679480 Eh -31005.19579 eV +Kinetic Energy : 567.05660646615297 Eh 15430.39473 eV +Virial Ratio : 2.00935856396694 + +DFT components: +N(Alpha) : 43.000013738214 electrons +N(Beta) : 43.000013738214 electrons +N(Total) : 86.000027476428 electrons +E(X) : -73.862379097503 Eh +E(C) : -2.892762771589 Eh +E(XC) : -76.755141869092 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7933e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6969e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7399e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0434e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.4379e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1544e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021031173 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.384473163320 +------------------------- -------------------- + + + + ************************************************************ + * 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 O : 0.000260639 0.000099081 -0.000011815 + 2 C : 0.000275805 -0.000043521 0.000002153 + 3 C : 0.000302715 0.000029784 -0.000013368 + 4 C : 0.000168375 -0.000154394 0.000009048 + 5 C : 0.000033950 -0.000013179 0.000001235 + 6 C : -0.000020943 0.000322507 -0.000030657 + 7 C : -0.000162809 0.000385189 -0.000033016 + 8 C : -0.000290698 0.000148937 -0.000006093 + 9 C : -0.000294827 -0.000132629 0.000018749 + 10 O : -0.000291825 -0.000265398 0.000025271 + 11 C : -0.000131196 -0.000260168 0.000030784 + 12 O : 0.000185373 -0.000197960 0.000016538 + 13 H : 0.000035301 0.000002954 0.000000975 + 14 H : 0.000089971 0.000060305 -0.000009602 + 15 H : 0.000055086 -0.000084480 0.000006720 + 16 H : 0.000014873 0.000134855 -0.000013489 + 17 H : -0.000034848 0.000116248 -0.000010327 + 18 H : -0.000107151 0.000043579 -0.000001322 + 19 H : -0.000067442 -0.000055115 0.000001358 + 20 H : -0.000020350 -0.000136595 0.000016858 + +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 ... 0.0010991171 +RMS gradient ... 0.0001418954 +MAX gradient ... 0.0003851889 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.005906984 -0.020108001 -0.003504819 + 2 C : 0.000308157 0.013204521 0.000356719 + 3 C : 0.004650220 -0.004674486 0.003921731 + 4 C : -0.002118194 -0.003506528 0.000528313 + 5 C : 0.001732979 -0.000539206 0.000134971 + 6 C : 0.001088766 -0.001435886 0.000022408 + 7 C : 0.003142432 -0.000389541 -0.000457994 + 8 C : -0.004863641 0.000503702 -0.001682908 + 9 C : -0.001519668 0.001444039 0.000742504 + 10 O : 0.009367895 -0.003966623 0.001314874 + 11 C : -0.002741611 0.000935974 0.001433790 + 12 O : -0.002005470 0.000350888 -0.004118589 + 13 H : -0.005460871 0.011111250 0.003474734 + 14 H : -0.001023553 0.001811604 -0.000306942 + 15 H : 0.001005857 -0.000106397 -0.000000465 + 16 H : -0.000800161 0.002630386 -0.000226104 + 17 H : -0.000902691 0.000477829 0.000025900 + 18 H : -0.000531172 0.000138692 0.000214079 + 19 H : -0.005377442 0.003045314 -0.001799810 + 20 H : 0.000141183 -0.000927531 -0.000072391 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000392357 -0.0000853366 -0.0004316349 + +Norm of the Cartesian gradient ... 0.0333074256 +RMS gradient ... 0.0042999702 +MAX gradient ... 0.0201080007 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.069 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.038 sec ( 3.5%) +RI-J Coulomb gradient .... 0.238 sec ( 22.2%) +XC gradient .... 0.736 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.384473163 Eh +Current gradient norm .... 0.033307426 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 .... 0.892986385 +Lowest eigenvalues of augmented Hessian: + -0.007760548 0.015139125 0.017685978 0.019052726 0.021334709 +Length of the computed step .... 0.504020761 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014139 + iter: 5 x= -0.006950 g= 42.003231 f(x)= 0.229210 + iter: 10 x= -0.011013 g= 13.312680 f(x)= 0.000000 +The output lambda is .... -0.011013 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0476999046 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0601284442 RMS(Int)= 0.6674862922 + Iter 5: RMS(Cart)= 0.0000411420 RMS(Int)= 0.0000311967 + Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000512 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004626528 +Previously predicted energy change .... -0.008085696 +Actually observed energy change .... -0.008722517 +Ratio of predicted to observed change .... 1.078758893 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0087225168 0.0000050000 NO + RMS gradient 0.0024792550 0.0001000000 NO + MAX gradient 0.0099733111 0.0003000000 NO + RMS step 0.0476999046 0.0020000000 NO + MAX step 0.2801858428 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0068 Max(Angles) 3.49 + Max(Dihed) 16.05 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,O 0) 1.3544 -0.005384 0.0030 1.3574 + 2. B(C 2,C 1) 1.4733 -0.003329 0.0062 1.4795 + 3. B(C 3,C 2) 1.3607 0.002934 0.0033 1.3640 + 4. B(C 4,C 3) 1.4631 0.001853 0.0006 1.4637 + 5. B(C 5,C 4) 1.4189 0.002158 0.0027 1.4216 + 6. B(C 6,C 5) 1.3996 0.001158 0.0008 1.4004 + 7. B(C 7,C 6) 1.4061 0.001923 0.0012 1.4073 + 8. B(C 8,C 7) 1.4092 0.000509 0.0021 1.4113 + 9. B(O 9,C 8) 1.3593 -0.002486 -0.0017 1.3576 + 10. B(C 10,C 8) 1.4059 -0.000114 0.0034 1.4093 + 11. B(C 10,C 4) 1.4157 0.001500 0.0026 1.4184 + 12. B(O 11,C 1) 1.2227 -0.001020 -0.0044 1.2183 + 13. B(H 12,O 0) 0.9704 -0.007226 0.0068 0.9771 + 14. B(H 13,C 2) 1.1034 0.001849 0.0018 1.1052 + 15. B(H 14,C 3) 1.1047 0.000227 0.0008 1.1055 + 16. B(H 15,C 5) 1.1010 0.001272 0.0016 1.1026 + 17. B(H 16,C 6) 1.1019 0.000656 -0.0001 1.1018 + 18. B(H 17,C 7) 1.0998 0.000546 0.0012 1.1010 + 19. B(H 18,O 9) 0.9706 -0.003410 0.0022 0.9728 + 20. B(H 19,C 10) 1.1039 0.000927 0.0013 1.1052 + 21. A(C 1,O 0,H 12) 110.13 0.009973 -3.49 106.63 + 22. A(C 2,C 1,O 11) 124.31 -0.005066 1.48 125.80 + 23. A(O 0,C 1,O 11) 122.79 -0.000872 0.90 123.69 + 24. A(O 0,C 1,C 2) 112.89 0.005939 -2.38 110.52 + 25. A(C 3,C 2,H 13) 121.94 -0.001313 0.39 122.33 + 26. A(C 1,C 2,H 13) 117.86 0.000773 -0.25 117.61 + 27. A(C 1,C 2,C 3) 120.20 0.000541 -0.14 120.06 + 28. A(C 2,C 3,C 4) 126.83 -0.002220 0.74 127.57 + 29. A(C 2,C 3,H 14) 115.66 0.000079 -0.03 115.63 + 30. A(C 4,C 3,H 14) 117.52 0.002141 -0.71 116.80 + 31. A(C 5,C 4,C 10) 117.97 -0.001994 0.53 118.50 + 32. A(C 3,C 4,C 10) 118.61 0.001311 -0.50 118.11 + 33. A(C 3,C 4,C 5) 123.42 0.000684 -0.03 123.39 + 34. A(C 4,C 5,C 6) 120.13 0.000241 -0.10 120.03 + 35. A(C 6,C 5,H 15) 118.41 -0.002668 0.74 119.16 + 36. A(C 4,C 5,H 15) 121.46 0.002427 -0.65 120.81 + 37. A(C 7,C 6,H 16) 118.62 -0.001587 0.52 119.14 + 38. A(C 5,C 6,C 7) 121.68 0.001541 -0.48 121.20 + 39. A(C 5,C 6,H 16) 119.70 0.000046 -0.04 119.65 + 40. A(C 6,C 7,C 8) 118.71 -0.002572 0.76 119.47 + 41. A(C 8,C 7,H 17) 119.19 0.001237 -0.35 118.85 + 42. A(C 6,C 7,H 17) 122.09 0.001335 -0.41 121.68 + 43. A(O 9,C 8,C 10) 122.02 -0.001639 0.50 122.52 + 44. A(C 7,C 8,C 10) 119.91 0.001695 -0.32 119.58 + 45. A(C 7,C 8,O 9) 118.06 -0.000051 -0.18 117.89 + 46. A(C 8,O 9,H 18) 111.12 0.006275 -2.41 108.71 + 47. A(C 8,C 10,H 19) 119.26 -0.000590 0.16 119.43 + 48. A(C 4,C 10,H 19) 119.13 -0.000500 0.23 119.36 + 49. A(C 4,C 10,C 8) 121.60 0.001090 -0.39 121.21 + 50. D(O 11,C 1,O 0,H 12) -25.56 -0.007866 15.82 -9.74 + 51. D(C 2,C 1,O 0,H 12) 154.71 -0.007884 16.05 170.76 + 52. D(H 13,C 2,C 1,O 0) -0.64 0.000152 -0.35 -0.99 + 53. D(C 3,C 2,C 1,O 0) 179.80 -0.000019 -0.07 179.73 + 54. D(C 3,C 2,C 1,O 11) 0.07 -0.000052 0.17 0.25 + 55. D(H 13,C 2,C 1,O 11) 179.64 0.000119 -0.11 179.53 + 56. D(C 4,C 3,C 2,C 1) 179.32 0.000234 -0.34 178.99 + 57. D(H 14,C 3,C 2,C 1) -0.49 0.000152 -0.21 -0.70 + 58. D(H 14,C 3,C 2,H 13) 179.96 -0.000037 0.08 180.04 + 59. D(C 4,C 3,C 2,H 13) -0.22 0.000046 -0.04 -0.27 + 60. D(C 10,C 4,C 3,H 14) 0.01 0.000009 -0.01 -0.00 + 61. D(C 5,C 4,C 3,H 14) 179.82 0.000086 -0.15 179.67 + 62. D(C 5,C 4,C 3,C 2) 0.01 0.000006 -0.02 -0.02 + 63. D(C 10,C 4,C 3,C 2) -179.81 -0.000071 0.12 -179.69 + 64. D(C 6,C 5,C 4,C 3) -179.88 -0.000015 0.02 -179.86 + 65. D(H 15,C 5,C 4,C 10) 179.90 0.000052 -0.09 179.81 + 66. D(H 15,C 5,C 4,C 3) 0.09 -0.000030 0.05 0.14 + 67. D(C 6,C 5,C 4,C 10) -0.07 0.000067 -0.12 -0.19 + 68. D(H 16,C 6,C 5,H 15) 0.10 -0.000041 0.07 0.17 + 69. D(H 16,C 6,C 5,C 4) -179.92 -0.000054 0.10 -179.83 + 70. D(C 7,C 6,C 5,H 15) 179.67 0.000082 -0.14 179.54 + 71. D(C 7,C 6,C 5,C 4) -0.35 0.000069 -0.11 -0.46 + 72. D(H 17,C 7,C 6,H 16) -0.18 0.000006 -0.00 -0.18 + 73. D(H 17,C 7,C 6,C 5) -179.75 -0.000123 0.20 -179.55 + 74. D(C 8,C 7,C 6,H 16) 179.97 0.000005 -0.00 179.97 + 75. D(C 8,C 7,C 6,C 5) 0.40 -0.000123 0.20 0.60 + 76. D(C 10,C 8,C 7,H 17) -179.88 0.000034 -0.06 -179.94 + 77. D(C 10,C 8,C 7,C 6) -0.02 0.000035 -0.06 -0.08 + 78. D(O 9,C 8,C 7,H 17) -1.18 0.000244 -0.43 -1.61 + 79. D(O 9,C 8,C 7,C 6) 178.68 0.000245 -0.42 178.25 + 80. D(H 18,O 9,C 8,C 7) 152.14 -0.003764 8.00 160.13 + 81. D(H 18,O 9,C 8,C 10) -29.20 -0.003503 7.62 -21.58 + 82. D(H 19,C 10,C 8,O 9) 0.81 -0.000115 0.17 0.98 + 83. D(C 4,C 10,C 8,O 9) -179.04 -0.000139 0.21 -178.84 + 84. D(C 4,C 10,C 8,C 7) -0.40 0.000103 -0.18 -0.58 + 85. D(H 19,C 10,C 4,C 5) -179.42 -0.000184 0.30 -179.11 + 86. D(H 19,C 10,C 4,C 3) 0.41 -0.000107 0.17 0.58 + 87. D(H 19,C 10,C 8,C 7) 179.46 0.000128 -0.22 179.24 + 88. D(C 8,C 10,C 4,C 5) 0.44 -0.000160 0.26 0.71 + 89. D(C 8,C 10,C 4,C 3) -179.73 -0.000083 0.13 -179.61 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.888 %) +Internal coordinates : 0.000 s ( 0.827 %) +B/P matrices and projection : 0.001 s (27.618 %) +Hessian update/contruction : 0.000 s (11.329 %) +Making the step : 0.001 s (41.764 %) +Converting the step to Cartesian: 0.000 s ( 4.072 %) +Storing new data : 0.000 s ( 1.102 %) +Checking convergence : 0.000 s ( 1.286 %) +Final printing : 0.000 s (10.961 %) +Total time : 0.003 s + +Time for energy+gradient : 6.688 s +Time for complete geometry iter : 7.370 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.573675 0.385496 -0.101423 + C 3.558840 -0.510563 -0.002695 + C 2.251000 0.177596 -0.071969 + C 1.095116 -0.542714 0.002816 + C -0.277022 -0.033914 -0.027380 + C -0.597224 1.346176 -0.144115 + C -1.936242 1.755803 -0.163035 + C -2.985594 0.821976 -0.077755 + C -2.684645 -0.551659 0.041603 + O -3.720947 -1.420909 0.157836 + C -1.338908 -0.968930 0.072018 + O 3.726763 -1.711354 0.115848 + H 5.396988 -0.101118 0.099005 + H 2.256005 1.278225 -0.172380 + H 1.219045 -1.636705 0.102396 + H 0.198118 2.106002 -0.220694 + H -2.177379 2.826810 -0.256636 + H -4.041062 1.134593 -0.099290 + H -3.410464 -2.310725 -0.083298 + H -1.106064 -2.044085 0.178241 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.642992 0.728481 -0.191662 + 1 C 6.0000 0 12.011 6.725233 -0.964824 -0.005092 + 2 C 6.0000 0 12.011 4.253774 0.335609 -0.136002 + 3 C 6.0000 0 12.011 2.069470 -1.025580 0.005321 + 4 C 6.0000 0 12.011 -0.523496 -0.064088 -0.051740 + 5 C 6.0000 0 12.011 -1.128589 2.543904 -0.272338 + 6 C 6.0000 0 12.011 -3.658967 3.317987 -0.308092 + 7 C 6.0000 0 12.011 -5.641955 1.553309 -0.146935 + 8 C 6.0000 0 12.011 -5.073245 -1.042485 0.078619 + 9 O 8.0000 0 15.999 -7.031571 -2.685129 0.298268 + 10 C 6.0000 0 12.011 -2.530169 -1.831013 0.136094 + 11 O 8.0000 0 15.999 7.042561 -3.233991 0.218921 + 12 H 1.0000 0 1.008 10.198830 -0.191085 0.187093 + 13 H 1.0000 0 1.008 4.263231 2.415496 -0.325750 + 14 H 1.0000 0 1.008 2.303661 -3.092924 0.193501 + 15 H 1.0000 0 1.008 0.374388 3.979768 -0.417051 + 16 H 1.0000 0 1.008 -4.114649 5.341897 -0.484973 + 17 H 1.0000 0 1.008 -7.636501 2.144071 -0.187631 + 18 H 1.0000 0 1.008 -6.444842 -4.366638 -0.157411 + 19 H 1.0000 0 1.008 -2.090157 -3.862761 0.336826 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357408023216 0.00000000 0.00000000 + C 2 1 0 1.479461730400 110.51440342 0.00000000 + C 3 2 1 1.364004028078 120.06055924 179.72749381 + C 4 3 2 1.463746074604 127.56713575 178.98505379 + C 5 4 3 1.421550290045 123.38815834 0.00000000 + C 6 5 4 1.400400874991 120.03046824 180.14075778 + C 7 6 5 1.407283029005 121.20202460 359.53942542 + C 8 7 6 1.411272214780 119.47129545 0.59801480 + O 9 8 7 1.357581461364 117.88367353 178.25629826 + C 9 8 7 1.409272607447 119.58081587 359.92065669 + O 2 1 3 1.218257543782 123.68908702 179.49588874 + H 1 2 3 0.977143924522 106.63484044 170.76382373 + H 3 2 1 1.105210821354 117.61089295 359.01311452 + H 4 3 2 1.105482470996 115.62859254 359.29609554 + H 6 5 4 1.102618722672 120.81312137 0.14223050 + H 7 6 5 1.101800329839 119.65284069 180.17385579 + H 8 7 6 1.101002624544 121.68314803 180.45356455 + H 10 9 8 0.972789099189 108.71262430 160.13648001 + H 11 9 8 1.105195774117 119.42599554 179.24176118 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.565129415865 0.00000000 0.00000000 + C 2 1 0 2.795777496073 110.51440342 0.00000000 + C 3 2 1 2.577594058632 120.06055924 179.72749381 + C 4 3 2 2.766079210604 127.56713575 178.98505379 + C 5 4 3 2.686340733782 123.38815834 0.00000000 + C 6 5 4 2.646374131436 120.03046824 180.14075778 + C 7 6 5 2.659379517735 121.20202460 359.53942542 + C 8 7 6 2.666917986346 119.47129545 0.59801480 + O 9 8 7 2.565457166466 117.88367353 178.25629826 + C 9 8 7 2.663139276111 119.58081587 359.92065669 + O 2 1 3 2.302173118331 123.68908702 179.49588874 + H 1 2 3 1.846534410771 106.63484044 170.76382373 + H 3 2 1 2.088545772605 117.61089295 359.01311452 + H 4 3 2 2.089059116033 115.62859254 359.29609554 + H 6 5 4 2.083647415985 120.81312137 0.14223050 + H 7 6 5 2.082100877659 119.65284069 180.17385579 + H 8 7 6 2.080593433117 121.68314803 180.45356455 + H 10 9 8 1.838304983531 108.71262430 160.13648001 + H 11 9 8 2.088517337448 119.42599554 179.24176118 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9832 + la=0 lb=0: 1144 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 445 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.171257982034 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.870e-04 +Time for diagonalization ... 0.007 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 ... 0.010 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 ... 98043 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 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: 11.5 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 -572.3564576708620280 0.00e+00 1.55e-03 2.93e-02 6.05e-02 0.700 0.3 + 2 -572.3599137604919633 -3.46e-03 1.33e-03 2.61e-02 4.39e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -572.3624615442743107 -2.55e-03 9.91e-04 1.91e-02 3.14e-02 0.700 0.2 + 4 -572.3642238547131456 -1.76e-03 2.39e-03 4.53e-02 2.21e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3683678936467913 -4.14e-03 1.83e-04 2.42e-03 2.09e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3683670733632880 8.20e-07 4.19e-04 6.56e-03 7.10e-04 0.3 + 7 -572.3682822598148050 8.48e-05 3.29e-04 5.02e-03 2.37e-03 0.1 + 8 -572.3683766482099600 -9.44e-05 3.51e-05 2.92e-04 3.35e-05 0.2 + 9 -572.3683764534073362 1.95e-07 2.14e-05 2.03e-04 8.23e-05 0.1 + 10 -572.3683767345607976 -2.81e-07 1.27e-05 8.28e-05 2.39e-05 0.2 + 11 -572.3683767012901171 3.33e-08 8.29e-06 6.52e-05 4.22e-05 0.2 + 12 -572.3683767473542048 -4.61e-08 3.61e-06 2.82e-05 4.16e-06 0.2 + 13 -572.3683767395834820 7.77e-09 2.21e-06 1.84e-05 7.02e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.36837674444268 Eh -15574.93535 eV + +Components: +Nuclear Repulsion : 614.17125798203369 Eh 16712.44957 eV +Electronic Energy : -1186.53963472647638 Eh -32287.38492 eV +One Electron Energy: -1997.02544830930810 Eh -54341.82513 eV +Two Electron Energy: 810.48581358283172 Eh 22054.44021 eV + +Virial components: +Potential Energy : -1139.38303179516652 Eh -31004.18852 eV +Kinetic Energy : 567.01465505072383 Eh 15429.25317 eV +Virial Ratio : 2.00944194589334 + +DFT components: +N(Alpha) : 43.000016416056 electrons +N(Beta) : 43.000016416056 electrons +N(Total) : 86.000032832112 electrons +E(X) : -73.847351624706 Eh +E(C) : -2.891996239953 Eh +E(XC) : -76.739347864659 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7707e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8434e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2060e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0896e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0247e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.4684e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021002431 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.389379175025 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 1.0 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000259331 0.000099726 -0.000009843 + 2 C : 0.000275273 -0.000044081 0.000003812 + 3 C : 0.000304426 0.000031491 -0.000008952 + 4 C : 0.000165413 -0.000150999 0.000008909 + 5 C : 0.000034020 -0.000011263 0.000000311 + 6 C : -0.000022286 0.000325489 -0.000028738 + 7 C : -0.000162617 0.000386203 -0.000031928 + 8 C : -0.000290543 0.000147375 -0.000009000 + 9 C : -0.000295354 -0.000135913 0.000014716 + 10 O : -0.000288744 -0.000266758 0.000022491 + 11 C : -0.000128740 -0.000263482 0.000026905 + 12 O : 0.000188363 -0.000198770 0.000018831 + 13 H : 0.000031626 0.000002592 -0.000000061 + 14 H : 0.000091985 0.000060094 -0.000007532 + 15 H : 0.000053554 -0.000083968 0.000006618 + 16 H : 0.000014854 0.000134527 -0.000012127 + 17 H : -0.000034892 0.000115804 -0.000009658 + 18 H : -0.000107318 0.000042534 -0.000002464 + 19 H : -0.000069374 -0.000054120 0.000002410 + 20 H : -0.000018977 -0.000136480 0.000015300 + +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 ... 0.0011000049 +RMS gradient ... 0.0001420100 +MAX gradient ... 0.0003862032 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.001851559 -0.004672112 -0.004114281 + 2 C : 0.006811551 -0.003718364 0.003193610 + 3 C : 0.008038058 0.000709283 0.000657455 + 4 C : -0.004736673 -0.004360116 0.000246147 + 5 C : 0.001784435 -0.000478123 0.000318221 + 6 C : -0.000260365 0.001135099 -0.000165823 + 7 C : 0.001828128 0.002538957 0.000049139 + 8 C : -0.003066818 -0.000654908 -0.001140424 + 9 C : -0.003980061 -0.003773337 -0.001319874 + 10 O : 0.004113460 -0.000232816 0.003536602 + 11 C : -0.000350647 -0.001814808 0.001671572 + 12 O : -0.003278933 0.004089246 -0.002595813 + 13 H : -0.002739316 0.003634122 0.002842126 + 14 H : -0.000739583 0.003224091 -0.000290534 + 15 H : 0.000379264 -0.000501919 -0.000053504 + 16 H : 0.000645868 0.002661625 -0.000266788 + 17 H : -0.000206975 0.000743302 -0.000111653 + 18 H : -0.001021489 0.000340091 -0.000005957 + 19 H : -0.001296424 0.002744791 -0.002609013 + 20 H : -0.000071920 -0.001614106 0.000158790 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000470574 -0.0001084951 -0.0004589195 + +Norm of the Cartesian gradient ... 0.0203818227 +RMS gradient ... 0.0026312820 +MAX gradient ... 0.0080380581 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.390 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 3.3%) +RI-J Coulomb gradient .... 0.214 sec ( 15.4%) +XC gradient .... 1.049 sec ( 75.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.389379175 Eh +Current gradient norm .... 0.020381823 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 .... 0.941150028 +Lowest eigenvalues of augmented Hessian: + -0.002690577 0.015137771 0.016932917 0.018131267 0.019052937 +Length of the computed step .... 0.359123497 +The final length of the internal step .... 0.359123497 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0380670146 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0457104392 RMS(Int)= 1.3227585512 + Iter 5: RMS(Cart)= 0.0000045912 RMS(Int)= 0.0000037264 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001518790 +Previously predicted energy change .... -0.004626528 +Actually observed energy change .... -0.004906012 +Ratio of predicted to observed change .... 1.060408999 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0049060117 0.0000050000 NO + RMS gradient 0.0018525321 0.0001000000 NO + MAX gradient 0.0070446686 0.0003000000 NO + RMS step 0.0380670146 0.0020000000 NO + MAX step 0.2030399156 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0040 Max(Angles) 1.43 + Max(Dihed) 11.63 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,O 0) 1.3574 -0.004017 0.0040 1.3614 + 2. B(C 2,C 1) 1.4795 -0.000665 0.0021 1.4815 + 3. B(C 3,C 2) 1.3640 0.007045 -0.0037 1.3603 + 4. B(C 4,C 3) 1.4637 0.002310 -0.0017 1.4621 + 5. B(C 5,C 4) 1.4216 0.004844 -0.0032 1.4184 + 6. B(C 6,C 5) 1.4004 0.001627 -0.0009 1.3995 + 7. B(C 7,C 6) 1.4073 0.003836 -0.0029 1.4044 + 8. B(C 8,C 7) 1.4113 0.002311 -0.0014 1.4099 + 9. B(O 9,C 8) 1.3576 -0.003677 0.0029 1.3605 + 10. B(C 10,C 8) 1.4093 0.002373 -0.0011 1.4082 + 11. B(C 10,C 4) 1.4184 0.003743 -0.0023 1.4160 + 12. B(O 11,C 1) 1.2183 -0.004739 0.0016 1.2199 + 13. B(H 12,O 0) 0.9771 -0.003538 0.0037 0.9808 + 14. B(H 13,C 2) 1.1052 0.003237 -0.0031 1.1021 + 15. B(H 14,C 3) 1.1055 0.000533 -0.0004 1.1051 + 16. B(H 15,C 5) 1.1026 0.002317 -0.0022 1.1004 + 17. B(H 16,C 6) 1.1018 0.000775 -0.0009 1.1009 + 18. B(H 17,C 7) 1.1010 0.001076 -0.0008 1.1002 + 19. B(H 18,O 9) 0.9728 -0.002273 0.0022 0.9750 + 20. B(H 19,C 10) 1.1052 0.001572 -0.0014 1.1038 + 21. A(C 1,O 0,H 12) 106.63 0.002239 -1.43 105.21 + 22. A(C 2,C 1,O 11) 125.79 -0.001163 0.57 126.36 + 23. A(O 0,C 1,O 11) 123.69 0.004895 -0.54 123.15 + 24. A(O 0,C 1,C 2) 110.51 -0.003737 -0.02 110.49 + 25. A(C 3,C 2,H 13) 122.32 -0.000982 0.31 122.63 + 26. A(C 1,C 2,H 13) 117.61 0.000593 -0.20 117.41 + 27. A(C 1,C 2,C 3) 120.06 0.000388 -0.10 119.96 + 28. A(C 2,C 3,C 4) 127.57 -0.000267 0.27 127.84 + 29. A(C 2,C 3,H 14) 115.63 -0.000205 0.03 115.66 + 30. A(C 4,C 3,H 14) 116.80 0.000472 -0.30 116.50 + 31. A(C 5,C 4,C 10) 118.50 -0.000469 0.19 118.69 + 32. A(C 3,C 4,C 10) 118.11 -0.000496 -0.06 118.06 + 33. A(C 3,C 4,C 5) 123.39 0.000965 -0.14 123.25 + 34. A(C 4,C 5,C 6) 120.03 -0.000019 -0.03 120.00 + 35. A(C 6,C 5,H 15) 119.16 -0.001537 0.50 119.66 + 36. A(C 4,C 5,H 15) 120.81 0.001555 -0.46 120.35 + 37. A(C 7,C 6,H 16) 119.14 -0.000162 0.16 119.31 + 38. A(C 5,C 6,C 7) 121.20 0.000237 -0.16 121.04 + 39. A(C 5,C 6,H 16) 119.65 -0.000075 -0.00 119.65 + 40. A(C 6,C 7,C 8) 119.47 -0.000224 0.25 119.72 + 41. A(C 8,C 7,H 17) 118.85 0.000142 -0.12 118.73 + 42. A(C 6,C 7,H 17) 121.68 0.000081 -0.13 121.56 + 43. A(O 9,C 8,C 10) 122.51 -0.000213 0.17 122.68 + 44. A(C 7,C 8,C 10) 119.58 0.000637 -0.15 119.43 + 45. A(C 7,C 8,O 9) 117.88 -0.000430 -0.02 117.86 + 46. A(C 8,O 9,H 18) 108.71 -0.000508 -0.56 108.15 + 47. A(C 8,C 10,H 19) 119.43 -0.000346 0.12 119.55 + 48. A(C 4,C 10,H 19) 119.36 0.000509 -0.03 119.33 + 49. A(C 4,C 10,C 8) 121.21 -0.000163 -0.09 121.12 + 50. D(O 11,C 1,O 0,H 12) -9.74 -0.003699 11.63 1.89 + 51. D(C 2,C 1,O 0,H 12) 170.76 -0.003115 9.52 180.28 + 52. D(H 13,C 2,C 1,O 0) -0.99 -0.000375 1.32 0.34 + 53. D(C 3,C 2,C 1,O 0) 179.73 -0.000244 1.05 180.78 + 54. D(C 3,C 2,C 1,O 11) 0.24 0.000318 -1.13 -0.88 + 55. D(H 13,C 2,C 1,O 11) 179.53 0.000187 -0.85 178.68 + 56. D(C 4,C 3,C 2,C 1) 178.99 -0.000249 0.42 179.41 + 57. D(H 14,C 3,C 2,C 1) -0.70 -0.000177 0.27 -0.43 + 58. D(H 14,C 3,C 2,H 13) -179.95 -0.000052 -0.01 -179.96 + 59. D(C 4,C 3,C 2,H 13) -0.27 -0.000124 0.15 -0.12 + 60. D(C 10,C 4,C 3,H 14) -0.00 -0.000027 0.05 0.05 + 61. D(C 5,C 4,C 3,H 14) 179.67 -0.000020 0.02 179.69 + 62. D(C 5,C 4,C 3,C 2) -0.02 0.000054 -0.14 -0.16 + 63. D(C 10,C 4,C 3,C 2) -179.69 0.000047 -0.11 -179.80 + 64. D(C 6,C 5,C 4,C 3) -179.86 0.000023 -0.04 -179.90 + 65. D(H 15,C 5,C 4,C 10) 179.81 0.000008 -0.02 179.79 + 66. D(H 15,C 5,C 4,C 3) 0.14 0.000001 0.01 0.16 + 67. D(C 6,C 5,C 4,C 10) -0.19 0.000030 -0.07 -0.26 + 68. D(H 16,C 6,C 5,H 15) 0.17 0.000008 -0.01 0.16 + 69. D(H 16,C 6,C 5,C 4) -179.83 -0.000014 0.04 -179.78 + 70. D(C 7,C 6,C 5,H 15) 179.54 -0.000044 0.09 179.63 + 71. D(C 7,C 6,C 5,C 4) -0.46 -0.000066 0.14 -0.32 + 72. D(H 17,C 7,C 6,H 16) -0.18 -0.000068 0.16 -0.02 + 73. D(H 17,C 7,C 6,C 5) -179.55 -0.000016 0.06 -179.48 + 74. D(C 8,C 7,C 6,H 16) 179.97 -0.000018 0.05 180.02 + 75. D(C 8,C 7,C 6,C 5) 0.60 0.000033 -0.04 0.56 + 76. D(C 10,C 8,C 7,H 17) -179.94 0.000091 -0.22 -180.16 + 77. D(C 10,C 8,C 7,C 6) -0.08 0.000042 -0.12 -0.20 + 78. D(O 9,C 8,C 7,H 17) -1.60 -0.000141 0.28 -1.33 + 79. D(O 9,C 8,C 7,C 6) 178.26 -0.000189 0.38 178.64 + 80. D(H 18,O 9,C 8,C 7) 160.14 -0.002743 9.40 169.54 + 81. D(H 18,O 9,C 8,C 10) -21.58 -0.002966 9.89 -11.69 + 82. D(H 19,C 10,C 8,O 9) 0.99 0.000170 -0.34 0.65 + 83. D(C 4,C 10,C 8,O 9) -178.83 0.000167 -0.31 -179.14 + 84. D(C 4,C 10,C 8,C 7) -0.58 -0.000079 0.19 -0.39 + 85. D(H 19,C 10,C 4,C 5) -179.11 0.000038 -0.05 -179.16 + 86. D(H 19,C 10,C 4,C 3) 0.58 0.000049 -0.08 0.50 + 87. D(H 19,C 10,C 8,C 7) 179.24 -0.000075 0.15 179.40 + 88. D(C 8,C 10,C 4,C 5) 0.71 0.000040 -0.09 0.62 + 89. D(C 8,C 10,C 4,C 3) -179.60 0.000052 -0.12 -179.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.229 %) +Internal coordinates : 0.000 s ( 1.802 %) +B/P matrices and projection : 0.001 s (34.234 %) +Hessian update/contruction : 0.000 s (15.233 %) +Making the step : 0.001 s (26.863 %) +Converting the step to Cartesian: 0.000 s ( 4.955 %) +Storing new data : 0.000 s ( 1.433 %) +Checking convergence : 0.000 s ( 1.597 %) +Final printing : 0.000 s (12.572 %) +Total time : 0.002 s + +Time for energy+gradient : 7.439 s +Time for complete geometry iter : 8.057 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.572557 0.390237 -0.048481 + C 3.551676 -0.508453 0.011545 + C 2.244784 0.186316 -0.054043 + C 1.090445 -0.530774 0.006905 + C -0.281508 -0.026778 -0.029877 + C -0.601315 1.350950 -0.136749 + C -1.939904 1.758444 -0.164025 + C -2.983679 0.821458 -0.093658 + C -2.683865 -0.551645 0.017883 + O -3.723662 -1.423983 0.112058 + C -1.338377 -0.965560 0.053093 + O 3.726791 -1.709395 0.134492 + H 5.391638 -0.147532 -0.004215 + H 2.258077 1.284582 -0.144481 + H 1.211439 -1.625501 0.097447 + H 0.198502 2.104152 -0.199502 + H -2.181680 2.828935 -0.250703 + H -4.038805 1.131682 -0.122745 + H -3.371627 -2.327860 0.013666 + H -1.101490 -2.039273 0.150484 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.640881 0.737440 -0.091615 + 1 C 6.0000 0 12.011 6.711695 -0.960837 0.021818 + 2 C 6.0000 0 12.011 4.242026 0.352086 -0.102127 + 3 C 6.0000 0 12.011 2.060643 -1.003018 0.013049 + 4 C 6.0000 0 12.011 -0.531972 -0.050604 -0.056460 + 5 C 6.0000 0 12.011 -1.136320 2.552925 -0.258418 + 6 C 6.0000 0 12.011 -3.665888 3.322978 -0.309962 + 7 C 6.0000 0 12.011 -5.638335 1.552330 -0.176989 + 8 C 6.0000 0 12.011 -5.071769 -1.042458 0.033794 + 9 O 8.0000 0 15.999 -7.036702 -2.690937 0.211759 + 10 C 6.0000 0 12.011 -2.529167 -1.824644 0.100331 + 11 O 8.0000 0 15.999 7.042614 -3.230289 0.254154 + 12 H 1.0000 0 1.008 10.188719 -0.278795 -0.007966 + 13 H 1.0000 0 1.008 4.267148 2.427508 -0.273029 + 14 H 1.0000 0 1.008 2.289289 -3.071752 0.184149 + 15 H 1.0000 0 1.008 0.375115 3.976271 -0.377003 + 16 H 1.0000 0 1.008 -4.122778 5.345913 -0.473761 + 17 H 1.0000 0 1.008 -7.632235 2.138569 -0.231955 + 18 H 1.0000 0 1.008 -6.371452 -4.399017 0.025825 + 19 H 1.0000 0 1.008 -2.081515 -3.853667 0.284373 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.361412785150 0.00000000 0.00000000 + C 2 1 0 1.481544273869 110.48476617 0.00000000 + C 3 2 1 1.360305390185 119.95768623 180.78335194 + C 4 3 2 1.462059832181 127.83889929 179.40990830 + C 5 4 3 1.418390929505 123.25083353 359.84635664 + C 6 5 4 1.399506327966 119.99662479 180.09620711 + C 7 6 5 1.404407617795 121.03923263 359.68146242 + C 8 7 6 1.409872377079 119.71545577 0.55152685 + O 9 8 7 1.360522302007 117.86628605 178.62392903 + C 9 8 7 1.408155340153 119.43546129 359.80474842 + O 2 1 3 1.219853983501 123.13946566 181.60215515 + H 1 2 3 0.980840045657 105.20580959 180.28608713 + H 3 2 1 1.102063548264 117.40811477 0.33775630 + H 4 3 2 1.105108228273 115.65579108 359.56574931 + H 6 5 4 1.100435779200 120.34833303 0.15217695 + H 7 6 5 1.100871954078 119.65207164 180.21589863 + H 8 7 6 1.100171044298 121.55586153 180.51133717 + H 10 9 8 0.974988763001 108.14837206 169.53743514 + H 11 9 8 1.103838424613 119.54967290 179.39534843 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.572697319152 0.00000000 0.00000000 + C 2 1 0 2.799712932892 110.48476617 0.00000000 + C 3 2 1 2.570604645947 119.95768623 180.78335194 + C 4 3 2 2.762892674228 127.83889929 179.40990830 + C 5 4 3 2.680370407602 123.25083353 359.84635664 + C 6 5 4 2.644683682545 119.99662479 180.09620711 + C 7 6 5 2.653945778025 121.03923263 359.68146242 + C 8 7 6 2.664272676459 119.71545577 0.55152685 + O 9 8 7 2.571014549885 117.86628605 178.62392903 + C 9 8 7 2.661027946908 119.43546129 359.80474842 + O 2 1 3 2.305189952190 123.13946566 181.60215515 + H 1 2 3 1.853519067475 105.20580959 180.28608713 + H 3 2 1 2.082598288397 117.40811477 0.33775630 + H 4 3 2 2.088351899778 115.65579108 359.56574931 + H 6 5 4 2.079522250657 120.34833303 0.15217695 + H 7 6 5 2.080346501722 119.65207164 180.21589863 + H 8 7 6 2.079021974194 121.55586153 180.51133717 + H 10 9 8 1.842461745723 108.14837206 169.53743514 + H 11 9 8 2.085952318618 119.54967290 179.39534843 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9836 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.420716983725 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.826e-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 ... 0.006 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 ... 98032 +Total number of batches ... 1540 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 25.9 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: 11.5 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 -572.3624093716205152 0.00e+00 1.26e-03 2.01e-02 4.19e-02 0.700 0.2 + 2 -572.3645810843406707 -2.17e-03 1.08e-03 1.78e-02 3.04e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.3661892377372169 -1.61e-03 7.99e-04 1.29e-02 2.16e-02 0.700 0.2 + 4 -572.3673081861938954 -1.12e-03 1.92e-03 3.07e-02 1.53e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3699102209275225 -2.60e-03 1.12e-04 1.27e-03 9.06e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3699096446857766 5.76e-07 2.51e-04 3.64e-03 4.27e-04 0.2 + 7 -572.3698801545069728 2.95e-05 1.94e-04 2.86e-03 1.47e-03 0.2 + 8 -572.3699132350641321 -3.31e-05 2.87e-05 3.38e-04 4.69e-05 0.1 + 9 -572.3699130313254955 2.04e-07 1.92e-05 2.42e-04 1.01e-04 0.1 + 10 -572.3699133049760803 -2.74e-07 6.90e-06 7.70e-05 1.19e-05 0.1 + 11 -572.3699132979149908 7.06e-09 4.42e-06 5.89e-05 2.76e-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 : -572.36991330835804 Eh -15574.97716 eV + +Components: +Nuclear Repulsion : 614.42071698372524 Eh 16719.23770 eV +Electronic Energy : -1186.79063029208328 Eh -32294.21486 eV +One Electron Energy: -1997.48889020180286 Eh -54354.43603 eV +Two Electron Energy: 810.69825990971958 Eh 22060.22117 eV + +Virial components: +Potential Energy : -1139.40578413663934 Eh -31004.80764 eV +Kinetic Energy : 567.03587082828130 Eh 15429.83048 eV +Virial Ratio : 2.00940688720854 + +DFT components: +N(Alpha) : 43.000016910036 electrons +N(Beta) : 43.000016910036 electrons +N(Total) : 86.000033820072 electrons +E(X) : -73.850731113138 Eh +E(C) : -2.892286185727 Eh +E(XC) : -76.743017298865 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.0611e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.8933e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4167e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.0636e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7645e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.1598e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021021143 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.390934451415 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000260408 0.000098025 -0.000006883 + 2 C : 0.000276166 -0.000044637 0.000003521 + 3 C : 0.000304419 0.000033268 -0.000005777 + 4 C : 0.000165612 -0.000148460 0.000008750 + 5 C : 0.000033322 -0.000009743 -0.000000062 + 6 C : -0.000022954 0.000325052 -0.000026056 + 7 C : -0.000163755 0.000385901 -0.000030274 + 8 C : -0.000290347 0.000147088 -0.000011046 + 9 C : -0.000295583 -0.000136446 0.000011409 + 10 O : -0.000287729 -0.000267936 0.000020674 + 11 C : -0.000128860 -0.000263593 0.000022764 + 12 O : 0.000189713 -0.000199203 0.000019281 + 13 H : 0.000029941 0.000002918 -0.000000032 + 14 H : 0.000092328 0.000060468 -0.000005780 + 15 H : 0.000053679 -0.000083755 0.000006408 + 16 H : 0.000015361 0.000134086 -0.000010675 + 17 H : -0.000035199 0.000115965 -0.000009035 + 18 H : -0.000107521 0.000042156 -0.000003333 + 19 H : -0.000070485 -0.000054219 0.000003084 + 20 H : -0.000018516 -0.000136933 0.000013065 + +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 ... 0.0011001508 +RMS gradient ... 0.0001420289 +MAX gradient ... 0.0003859009 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002103378 0.001191274 0.001543698 + 2 C : 0.004543176 -0.005463592 -0.003086183 + 3 C : 0.003535841 0.002212634 0.000379195 + 4 C : -0.002673306 -0.001698985 0.000088645 + 5 C : 0.000722470 -0.000186303 -0.000027711 + 6 C : -0.000384148 0.000796967 -0.000020215 + 7 C : 0.000549581 0.001748621 0.000339705 + 8 C : -0.000424526 -0.000717211 -0.000551924 + 9 C : -0.001468913 -0.001385675 -0.001460659 + 10 O : -0.000512298 -0.000153570 0.002829075 + 11 C : 0.000896753 -0.001227921 0.001014449 + 12 O : -0.001333432 0.001976950 0.001512958 + 13 H : -0.000876120 0.000148991 -0.000493547 + 14 H : -0.000586139 0.001264190 0.000014863 + 15 H : 0.000030419 -0.000186490 -0.000059009 + 16 H : 0.000250551 0.001060387 -0.000111745 + 17 H : 0.000132177 0.000250110 -0.000089725 + 18 H : -0.000401621 0.000124095 -0.000153360 + 19 H : 0.000380009 0.000846564 -0.001828333 + 20 H : -0.000277095 -0.000601036 0.000159824 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000645191 -0.0001340745 -0.0004738235 + +Norm of the Cartesian gradient ... 0.0116887635 +RMS gradient ... 0.0015090129 +MAX gradient ... 0.0054635923 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.921 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.036 sec ( 3.9%) +RI-J Coulomb gradient .... 0.212 sec ( 23.0%) +XC gradient .... 0.633 sec ( 68.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.390934451 Eh +Current gradient norm .... 0.011688763 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 .... 0.975215413 +Lowest eigenvalues of augmented Hessian: + -0.000860109 0.011572167 0.015149201 0.019052767 0.020539548 +Length of the computed step .... 0.226880681 +The final length of the internal step .... 0.226880681 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0240493041 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0373208942 RMS(Int)= 1.1468179475 + Iter 5: RMS(Cart)= 0.0000004724 RMS(Int)= 0.0000003743 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000452191 +Previously predicted energy change .... -0.001518790 +Actually observed energy change .... -0.001555276 +Ratio of predicted to observed change .... 1.024023435 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015552764 0.0000050000 NO + RMS gradient 0.0009456442 0.0001000000 NO + MAX gradient 0.0038012008 0.0003000000 NO + RMS step 0.0240493041 0.0020000000 NO + MAX step 0.1308674771 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0036 Max(Angles) 0.63 + Max(Dihed) 7.50 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,O 0) 1.3614 -0.001388 0.0024 1.3638 + 2. B(C 2,C 1) 1.4815 0.001178 -0.0012 1.4804 + 3. B(C 3,C 2) 1.3603 0.003421 -0.0036 1.3568 + 4. B(C 4,C 3) 1.4621 0.000685 -0.0012 1.4609 + 5. B(C 5,C 4) 1.4184 0.002298 -0.0030 1.4154 + 6. B(C 6,C 5) 1.3995 0.000398 -0.0006 1.3989 + 7. B(C 7,C 6) 1.4044 0.001773 -0.0024 1.4020 + 8. B(C 8,C 7) 1.4099 0.000973 -0.0013 1.4086 + 9. B(O 9,C 8) 1.3605 -0.000272 0.0011 1.3616 + 10. B(C 10,C 8) 1.4082 0.001497 -0.0018 1.4064 + 11. B(C 10,C 4) 1.4160 0.001658 -0.0022 1.4138 + 12. B(O 11,C 1) 1.2199 -0.001990 0.0019 1.2218 + 13. B(H 12,O 0) 0.9808 -0.000839 0.0018 0.9826 + 14. B(H 13,C 2) 1.1021 0.001254 -0.0025 1.0995 + 15. B(H 14,C 3) 1.1051 0.000182 -0.0004 1.1047 + 16. B(H 15,C 5) 1.1004 0.000912 -0.0019 1.0986 + 17. B(H 16,C 6) 1.1009 0.000219 -0.0005 1.1003 + 18. B(H 17,C 7) 1.1002 0.000424 -0.0008 1.0993 + 19. B(H 18,O 9) 0.9750 -0.000458 0.0010 0.9760 + 20. B(H 19,C 10) 1.1038 0.000541 -0.0011 1.1027 + 21. A(C 1,O 0,H 12) 105.21 -0.000599 -0.18 105.03 + 22. A(C 2,C 1,O 11) 126.35 0.000674 -0.02 126.34 + 23. A(O 0,C 1,O 11) 123.14 0.003078 -0.63 122.51 + 24. A(O 0,C 1,C 2) 110.48 -0.003801 0.63 111.12 + 25. A(C 3,C 2,H 13) 122.63 -0.000728 0.20 122.83 + 26. A(C 1,C 2,H 13) 117.41 0.000525 -0.14 117.26 + 27. A(C 1,C 2,C 3) 119.96 0.000202 -0.05 119.91 + 28. A(C 2,C 3,C 4) 127.84 0.000268 0.01 127.85 + 29. A(C 2,C 3,H 14) 115.66 -0.000147 0.03 115.69 + 30. A(C 4,C 3,H 14) 116.51 -0.000121 -0.04 116.46 + 31. A(C 5,C 4,C 10) 118.69 0.000122 0.01 118.70 + 32. A(C 3,C 4,C 10) 118.06 -0.000664 0.10 118.16 + 33. A(C 3,C 4,C 5) 123.25 0.000542 -0.11 123.14 + 34. A(C 4,C 5,C 6) 120.00 -0.000015 -0.01 119.99 + 35. A(C 6,C 5,H 15) 119.66 -0.000621 0.22 119.88 + 36. A(C 4,C 5,H 15) 120.35 0.000636 -0.22 120.13 + 37. A(C 7,C 6,H 16) 119.31 0.000308 -0.03 119.28 + 38. A(C 5,C 6,C 7) 121.04 -0.000240 0.01 121.05 + 39. A(C 5,C 6,H 16) 119.65 -0.000069 0.01 119.67 + 40. A(C 6,C 7,C 8) 119.72 0.000543 -0.04 119.68 + 41. A(C 8,C 7,H 17) 118.73 -0.000260 0.02 118.75 + 42. A(C 6,C 7,H 17) 121.56 -0.000283 0.02 121.57 + 43. A(O 9,C 8,C 10) 122.69 0.000066 0.02 122.71 + 44. A(C 7,C 8,C 10) 119.44 -0.000123 -0.01 119.43 + 45. A(C 7,C 8,O 9) 117.87 0.000052 -0.01 117.86 + 46. A(C 8,O 9,H 18) 108.15 -0.001583 0.20 108.34 + 47. A(C 8,C 10,H 19) 119.55 -0.000273 0.08 119.63 + 48. A(C 4,C 10,H 19) 119.33 0.000561 -0.11 119.22 + 49. A(C 4,C 10,C 8) 121.12 -0.000288 0.02 121.14 + 50. D(O 11,C 1,O 0,H 12) 1.89 0.001330 -1.11 0.78 + 51. D(C 2,C 1,O 0,H 12) -179.71 -0.000476 4.84 -174.87 + 52. D(H 13,C 2,C 1,O 0) 0.34 0.000775 -2.65 -2.31 + 53. D(C 3,C 2,C 1,O 0) -179.22 0.000937 -3.01 -182.22 + 54. D(C 3,C 2,C 1,O 11) -0.88 -0.000897 3.11 2.23 + 55. D(H 13,C 2,C 1,O 11) 178.67 -0.001059 3.47 182.14 + 56. D(C 4,C 3,C 2,C 1) 179.41 -0.000215 0.42 179.83 + 57. D(H 14,C 3,C 2,C 1) -0.43 -0.000173 0.31 -0.12 + 58. D(H 14,C 3,C 2,H 13) -179.96 -0.000009 -0.05 -180.02 + 59. D(C 4,C 3,C 2,H 13) -0.12 -0.000051 0.05 -0.07 + 60. D(C 10,C 4,C 3,H 14) 0.05 0.000011 -0.03 0.02 + 61. D(C 5,C 4,C 3,H 14) 179.69 -0.000050 0.11 179.80 + 62. D(C 5,C 4,C 3,C 2) -0.15 -0.000008 0.00 -0.15 + 63. D(C 10,C 4,C 3,C 2) -179.80 0.000053 -0.14 -179.93 + 64. D(C 6,C 5,C 4,C 3) -179.90 0.000033 -0.08 -179.98 + 65. D(H 15,C 5,C 4,C 10) 179.79 -0.000033 0.07 179.86 + 66. D(H 15,C 5,C 4,C 3) 0.15 0.000032 -0.06 0.09 + 67. D(C 6,C 5,C 4,C 10) -0.26 -0.000032 0.06 -0.20 + 68. D(H 16,C 6,C 5,H 15) 0.16 0.000034 -0.07 0.09 + 69. D(H 16,C 6,C 5,C 4) -179.78 0.000033 -0.06 -179.84 + 70. D(C 7,C 6,C 5,H 15) 179.63 -0.000080 0.18 179.80 + 71. D(C 7,C 6,C 5,C 4) -0.32 -0.000082 0.19 -0.13 + 72. D(H 17,C 7,C 6,H 16) -0.02 -0.000047 0.13 0.10 + 73. D(H 17,C 7,C 6,C 5) -179.49 0.000069 -0.12 -179.61 + 74. D(C 8,C 7,C 6,H 16) -179.98 -0.000007 0.03 -179.96 + 75. D(C 8,C 7,C 6,C 5) 0.55 0.000109 -0.22 0.33 + 76. D(C 10,C 8,C 7,H 17) 179.84 0.000023 -0.09 179.75 + 77. D(C 10,C 8,C 7,C 6) -0.20 -0.000017 0.00 -0.19 + 78. D(O 9,C 8,C 7,H 17) -1.34 -0.000255 0.57 -0.76 + 79. D(O 9,C 8,C 7,C 6) 178.62 -0.000295 0.67 179.30 + 80. D(H 18,O 9,C 8,C 7) 169.54 -0.001434 6.82 176.36 + 81. D(H 18,O 9,C 8,C 10) -11.68 -0.001724 7.50 -4.19 + 82. D(H 19,C 10,C 8,O 9) 0.64 0.000171 -0.41 0.23 + 83. D(C 4,C 10,C 8,O 9) -179.15 0.000193 -0.44 -179.59 + 84. D(C 4,C 10,C 8,C 7) -0.39 -0.000099 0.25 -0.14 + 85. D(H 19,C 10,C 4,C 5) -179.17 0.000147 -0.31 -179.48 + 86. D(H 19,C 10,C 4,C 3) 0.49 0.000090 -0.18 0.31 + 87. D(H 19,C 10,C 8,C 7) 179.40 -0.000122 0.28 179.68 + 88. D(C 8,C 10,C 4,C 5) 0.62 0.000123 -0.28 0.34 + 89. D(C 8,C 10,C 4,C 3) -179.72 0.000066 -0.15 -179.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.760 %) +Internal coordinates : 0.000 s ( 0.638 %) +B/P matrices and projection : 0.002 s (56.522 %) +Hessian update/contruction : 0.000 s (11.827 %) +Making the step : 0.001 s (18.030 %) +Converting the step to Cartesian: 0.000 s ( 2.372 %) +Storing new data : 0.000 s ( 0.882 %) +Checking convergence : 0.000 s ( 0.791 %) +Final printing : 0.000 s ( 8.179 %) +Total time : 0.003 s + +Time for energy+gradient : 5.928 s +Time for complete geometry iter : 6.494 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.576940 0.385990 -0.058832 + C 3.545519 -0.499451 0.051353 + C 2.239229 0.193713 -0.017075 + C 1.089091 -0.524527 0.028751 + C -0.282630 -0.024468 -0.021481 + C -0.601593 1.350460 -0.127305 + C -1.939554 1.756646 -0.169845 + C -2.981719 0.820572 -0.111919 + C -2.681702 -0.551275 -0.002198 + O -3.722376 -1.426638 0.066101 + C -1.337798 -0.963232 0.043651 + O 3.721228 -1.707067 0.110811 + H 5.387268 -0.169047 -0.086908 + H 2.254532 1.289780 -0.102808 + H 1.211210 -1.619079 0.115250 + H 0.199778 2.100249 -0.177304 + H -2.181402 2.826704 -0.254774 + H -4.035962 1.129725 -0.150997 + H -3.360890 -2.333112 0.079728 + H -1.099172 -2.035945 0.134895 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.649164 0.729416 -0.111176 + 1 C 6.0000 0 12.011 6.700060 -0.943825 0.097044 + 2 C 6.0000 0 12.011 4.231529 0.366065 -0.032267 + 3 C 6.0000 0 12.011 2.058084 -0.991212 0.054331 + 4 C 6.0000 0 12.011 -0.534094 -0.046237 -0.040594 + 5 C 6.0000 0 12.011 -1.136845 2.552000 -0.240571 + 6 C 6.0000 0 12.011 -3.665226 3.319580 -0.320961 + 7 C 6.0000 0 12.011 -5.634632 1.550656 -0.211496 + 8 C 6.0000 0 12.011 -5.067681 -1.041758 -0.004153 + 9 O 8.0000 0 15.999 -7.034271 -2.695954 0.124913 + 10 C 6.0000 0 12.011 -2.528071 -1.820244 0.082488 + 11 O 8.0000 0 15.999 7.032102 -3.225889 0.209403 + 12 H 1.0000 0 1.008 10.180462 -0.319452 -0.164233 + 13 H 1.0000 0 1.008 4.260448 2.437331 -0.194280 + 14 H 1.0000 0 1.008 2.288855 -3.059617 0.217792 + 15 H 1.0000 0 1.008 0.377526 3.968896 -0.335057 + 16 H 1.0000 0 1.008 -4.122253 5.341696 -0.481453 + 17 H 1.0000 0 1.008 -7.626862 2.134872 -0.285343 + 18 H 1.0000 0 1.008 -6.351162 -4.408943 0.150665 + 19 H 1.0000 0 1.008 -2.077134 -3.847378 0.254914 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.363809689885 0.00000000 0.00000000 + C 2 1 0 1.480389548029 111.07619938 0.00000000 + C 3 2 1 1.356755156483 119.90639461 177.76356413 + C 4 3 2 1.460890692221 127.85044640 179.83000212 + C 5 4 3 1.415401694577 123.13929448 359.84745519 + C 6 5 4 1.398905911897 119.99099813 180.01671458 + C 7 6 5 1.402033438266 121.05253545 359.87151782 + C 8 7 6 1.408549719322 119.67963597 0.32974770 + O 9 8 7 1.361590264118 117.85639464 179.28692734 + C 9 8 7 1.406374085225 119.43028139 359.80716354 + O 2 1 3 1.221779671854 122.47169667 175.71787933 + H 1 2 3 0.982591355973 105.02635646 185.09645789 + H 3 2 1 1.099521423551 117.26345586 357.66854566 + H 4 3 2 1.104735695650 115.68598359 359.87865502 + H 6 5 4 1.098580420895 120.13298641 0.08494124 + H 7 6 5 1.100330158592 119.66571119 180.15704962 + H 8 7 6 1.099332090065 121.57472282 180.38749198 + H 10 9 8 0.975988477779 108.34416434 176.35386805 + H 11 9 8 1.102715196380 119.63253434 179.67780183 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.577226812671 0.00000000 0.00000000 + C 2 1 0 2.797530817294 111.07619938 0.00000000 + C 3 2 1 2.563895676538 119.90639461 177.76356413 + C 4 3 2 2.760683319892 127.85044640 179.83000212 + C 5 4 3 2.674721572239 123.13929448 359.84745519 + C 6 5 4 2.643549060609 119.99099813 180.01671458 + C 7 6 5 2.649459228923 121.05253545 359.87151782 + C 8 7 6 2.661773215530 119.67963597 0.32974770 + O 9 8 7 2.573032705797 117.85639464 179.28692734 + C 9 8 7 2.657661862920 119.43028139 359.80716354 + O 2 1 3 2.308828975796 122.47169667 175.71787933 + H 1 2 3 1.856828564347 105.02635646 185.09645789 + H 3 2 1 2.077794368890 117.26345586 357.66854566 + H 4 3 2 2.087647915145 115.68598359 359.87865502 + H 6 5 4 2.076016131579 120.13298641 0.08494124 + H 7 6 5 2.079322656634 119.66571119 180.15704962 + H 8 7 6 2.077436580455 121.57472282 180.38749198 + H 10 9 8 1.844350932864 108.34416434 176.35386805 + H 11 9 8 2.083829724871 119.63253434 179.67780183 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3825 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 447 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.848154733415 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.787e-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 ... 98038 +Total number of batches ... 1540 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +Grids setup in 0.5 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: 25.9 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: 11.5 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 -572.3642419464644036 0.00e+00 9.89e-04 1.56e-02 3.15e-02 0.700 0.3 + 2 -572.3658623582833798 -1.62e-03 8.90e-04 1.38e-02 2.28e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.3670901560459470 -1.23e-03 6.71e-04 1.00e-02 1.59e-02 0.700 0.2 + 4 -572.3679537380645570 -8.64e-04 1.63e-03 2.37e-02 1.12e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3699651862631299 -2.01e-03 6.38e-05 4.93e-04 3.06e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3699665771968057 -1.39e-06 1.02e-04 1.20e-03 1.53e-04 0.2 + 7 -572.3699641644628855 2.41e-06 7.00e-05 1.04e-03 4.09e-04 0.2 + 8 -572.3699674853800161 -3.32e-06 3.87e-05 3.18e-04 5.97e-05 0.1 + 9 -572.3699672143619637 2.71e-07 2.32e-05 2.50e-04 1.10e-04 0.1 + 10 -572.3699676306451920 -4.16e-07 1.10e-05 1.03e-04 1.28e-05 0.2 + 11 -572.3699676170673456 1.36e-08 6.18e-06 7.86e-05 2.38e-05 0.2 + 12 -572.3699676380985011 -2.10e-08 4.45e-06 5.11e-05 7.02e-06 0.2 + 13 -572.3699676363004301 1.80e-09 2.77e-06 3.94e-05 1.12e-05 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.36996763835975 Eh -15574.97864 eV + +Components: +Nuclear Repulsion : 614.84815473341484 Eh 16730.86887 eV +Electronic Energy : -1187.21812237177483 Eh -32305.84751 eV +One Electron Energy: -1998.33431499154517 Eh -54377.44121 eV +Two Electron Energy: 811.11619261977046 Eh 22071.59370 eV + +Virial components: +Potential Energy : -1139.43515545241166 Eh -31005.60687 eV +Kinetic Energy : 567.06518781405191 Eh 15430.62824 eV +Virial Ratio : 2.00935479718788 + +DFT components: +N(Alpha) : 43.000010936432 electrons +N(Beta) : 43.000010936432 electrons +N(Total) : 86.000021872865 electrons +E(X) : -73.857530860360 Eh +E(C) : -2.892759124788 Eh +E(XC) : -76.750289985148 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.7981e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9357e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7747e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0614e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1214e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1295e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021044219 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391011857368 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000261540 0.000096204 -0.000010224 + 2 C : 0.000276968 -0.000044512 0.000006185 + 3 C : 0.000304036 0.000034813 0.000002222 + 4 C : 0.000166757 -0.000146928 0.000015317 + 5 C : 0.000032623 -0.000008999 0.000001665 + 6 C : -0.000023169 0.000324073 -0.000024411 + 7 C : -0.000164674 0.000385328 -0.000030850 + 8 C : -0.000290330 0.000146900 -0.000014183 + 9 C : -0.000295531 -0.000136279 0.000007660 + 10 O : -0.000287962 -0.000268610 0.000017875 + 11 C : -0.000129643 -0.000263032 0.000019808 + 12 O : 0.000189887 -0.000199493 0.000014765 + 13 H : 0.000029573 0.000003149 -0.000000361 + 14 H : 0.000092163 0.000060957 -0.000003516 + 15 H : 0.000054290 -0.000083654 0.000007180 + 16 H : 0.000015692 0.000133800 -0.000009848 + 17 H : -0.000035440 0.000116170 -0.000009152 + 18 H : -0.000107610 0.000042024 -0.000004527 + 19 H : -0.000070641 -0.000054568 0.000003117 + 20 H : -0.000018529 -0.000137344 0.000011277 + +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 ... 0.0011001748 +RMS gradient ... 0.0001420320 +MAX gradient ... 0.0003853283 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000650990 0.001171803 -0.001505947 + 2 C : 0.000489272 -0.001219364 0.009899331 + 3 C : -0.000316786 0.000899065 -0.003650290 + 4 C : -0.000275280 0.000451965 -0.000326421 + 5 C : -0.000109285 0.000091913 0.000172780 + 6 C : -0.000022224 -0.000146133 0.000066301 + 7 C : -0.000163898 0.000317677 0.000312608 + 8 C : 0.000770520 -0.000430904 -0.000097087 + 9 C : 0.000341284 0.000796191 -0.000833644 + 10 O : -0.001524866 -0.000206000 0.001169546 + 11 C : 0.000896317 -0.000074435 0.000330660 + 12 O : 0.000161625 -0.000177897 -0.003369005 + 13 H : 0.000600985 -0.000641739 -0.001249178 + 14 H : -0.000382302 -0.000451770 -0.000042892 + 15 H : -0.000075597 0.000065635 -0.000118832 + 16 H : -0.000287976 -0.000122240 -0.000024668 + 17 H : 0.000163764 -0.000122587 -0.000026849 + 18 H : 0.000128220 -0.000046770 -0.000184119 + 19 H : 0.000541154 -0.000360121 -0.000634065 + 20 H : -0.000283936 0.000205711 0.000111771 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000492767 -0.0001358706 -0.0004413899 + +Norm of the Cartesian gradient ... 0.0118688170 +RMS gradient ... 0.0015322577 +MAX gradient ... 0.0098993313 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.903 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.049 sec ( 5.5%) +RI-J Coulomb gradient .... 0.224 sec ( 24.8%) +XC gradient .... 0.588 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391011857 Eh +Current gradient norm .... 0.011868817 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 .... 0.990711253 +Lowest eigenvalues of augmented Hessian: + -0.000778563 0.009446166 0.015149367 0.019052772 0.025857234 +Length of the computed step .... 0.137257346 +The final length of the internal step .... 0.137257346 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0145492496 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0239210973 RMS(Int)= 1.4850797766 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000396615 +Previously predicted energy change .... -0.000452191 +Actually observed energy change .... -0.000077406 +Ratio of predicted to observed change .... 0.171179615 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000774060 0.0000050000 NO + RMS gradient 0.0007440593 0.0001000000 NO + MAX gradient 0.0035090251 0.0003000000 NO + RMS step 0.0145492496 0.0020000000 NO + MAX step 0.0714813367 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.41 + Max(Dihed) 4.10 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,O 0) 1.3638 0.000537 0.0004 1.3642 + 2. B(C 2,C 1) 1.4804 0.001103 -0.0016 1.4788 + 3. B(C 3,C 2) 1.3568 -0.000294 -0.0011 1.3556 + 4. B(C 4,C 3) 1.4609 -0.000475 -0.0001 1.4608 + 5. B(C 5,C 4) 1.4154 -0.000263 -0.0009 1.4145 + 6. B(C 6,C 5) 1.3989 -0.000386 0.0000 1.3989 + 7. B(C 7,C 6) 1.4020 -0.000210 -0.0007 1.4014 + 8. B(C 8,C 7) 1.4085 -0.000414 -0.0003 1.4083 + 9. B(O 9,C 8) 1.3616 0.001145 -0.0005 1.3611 + 10. B(C 10,C 8) 1.4064 0.000130 -0.0008 1.4056 + 11. B(C 10,C 4) 1.4138 -0.000354 -0.0006 1.4132 + 12. B(O 11,C 1) 1.2218 0.000031 0.0008 1.2225 + 13. B(H 12,O 0) 0.9826 0.000890 -0.0002 0.9824 + 14. B(H 13,C 2) 1.0995 -0.000450 -0.0004 1.0991 + 15. B(H 14,C 3) 1.1047 -0.000084 -0.0001 1.1047 + 16. B(H 15,C 5) 1.0986 -0.000294 -0.0004 1.0982 + 17. B(H 16,C 6) 1.1003 -0.000155 0.0000 1.1003 + 18. B(H 17,C 7) 1.0993 -0.000130 -0.0002 1.0992 + 19. B(H 18,O 9) 0.9760 0.000531 -0.0002 0.9758 + 20. B(H 19,C 10) 1.1027 -0.000250 -0.0001 1.1026 + 21. A(C 1,O 0,H 12) 105.03 -0.000168 0.15 105.18 + 22. A(C 2,C 1,O 11) 126.30 0.000579 -0.16 126.14 + 23. A(O 0,C 1,O 11) 122.47 0.000301 -0.27 122.21 + 24. A(O 0,C 1,C 2) 111.08 -0.001233 0.41 111.49 + 25. A(C 3,C 2,H 13) 122.83 -0.000441 0.09 122.92 + 26. A(C 1,C 2,H 13) 117.26 0.000344 -0.07 117.19 + 27. A(C 1,C 2,C 3) 119.91 0.000097 -0.02 119.89 + 28. A(C 2,C 3,C 4) 127.85 0.000176 -0.05 127.80 + 29. A(C 2,C 3,H 14) 115.69 -0.000019 0.01 115.70 + 30. A(C 4,C 3,H 14) 116.46 -0.000157 0.04 116.50 + 31. A(C 5,C 4,C 10) 118.70 0.000151 -0.04 118.67 + 32. A(C 3,C 4,C 10) 118.16 -0.000255 0.08 118.24 + 33. A(C 3,C 4,C 5) 123.14 0.000104 -0.04 123.10 + 34. A(C 4,C 5,C 6) 119.99 0.000042 -0.00 119.99 + 35. A(C 6,C 5,H 15) 119.88 -0.000137 0.05 119.92 + 36. A(C 4,C 5,H 15) 120.13 0.000095 -0.05 120.09 + 37. A(C 7,C 6,H 16) 119.28 0.000245 -0.06 119.22 + 38. A(C 5,C 6,C 7) 121.05 -0.000222 0.05 121.10 + 39. A(C 5,C 6,H 16) 119.67 -0.000023 0.01 119.68 + 40. A(C 6,C 7,C 8) 119.68 0.000366 -0.08 119.60 + 41. A(C 8,C 7,H 17) 118.75 -0.000184 0.04 118.79 + 42. A(C 6,C 7,H 17) 121.57 -0.000182 0.04 121.62 + 43. A(O 9,C 8,C 10) 122.71 -0.000032 -0.01 122.70 + 44. A(C 7,C 8,C 10) 119.43 -0.000245 0.04 119.47 + 45. A(C 7,C 8,O 9) 117.86 0.000275 -0.02 117.83 + 46. A(C 8,O 9,H 18) 108.34 -0.000739 0.25 108.60 + 47. A(C 8,C 10,H 19) 119.63 -0.000195 0.04 119.67 + 48. A(C 4,C 10,H 19) 119.22 0.000287 -0.08 119.15 + 49. A(C 4,C 10,C 8) 121.14 -0.000093 0.03 121.18 + 50. D(O 11,C 1,O 0,H 12) 0.81 -0.001291 0.54 1.36 + 51. D(C 2,C 1,O 0,H 12) -174.90 0.003509 -4.10 -179.00 + 52. D(H 13,C 2,C 1,O 0) -2.33 -0.002584 2.59 0.26 + 53. D(C 3,C 2,C 1,O 0) 177.76 -0.002422 2.31 180.07 + 54. D(C 3,C 2,C 1,O 11) 2.25 0.002622 -2.46 -0.22 + 55. D(H 13,C 2,C 1,O 11) -177.85 0.002459 -2.18 -180.03 + 56. D(C 4,C 3,C 2,C 1) 179.83 -0.000359 0.40 180.23 + 57. D(H 14,C 3,C 2,C 1) -0.12 -0.000230 0.26 0.14 + 58. D(H 14,C 3,C 2,H 13) 179.98 -0.000060 -0.03 179.95 + 59. D(C 4,C 3,C 2,H 13) -0.07 -0.000188 0.11 0.04 + 60. D(C 10,C 4,C 3,H 14) 0.02 -0.000016 -0.04 -0.02 + 61. D(C 5,C 4,C 3,H 14) 179.80 -0.000058 0.09 179.89 + 62. D(C 5,C 4,C 3,C 2) -0.15 0.000071 -0.05 -0.20 + 63. D(C 10,C 4,C 3,C 2) -179.93 0.000113 -0.18 -180.11 + 64. D(C 6,C 5,C 4,C 3) -179.98 -0.000006 -0.03 -180.01 + 65. D(H 15,C 5,C 4,C 10) 179.86 -0.000023 0.06 179.93 + 66. D(H 15,C 5,C 4,C 3) 0.08 0.000020 -0.06 0.03 + 67. D(C 6,C 5,C 4,C 10) -0.20 -0.000049 0.09 -0.11 + 68. D(H 16,C 6,C 5,H 15) 0.09 0.000020 -0.06 0.03 + 69. D(H 16,C 6,C 5,C 4) -179.84 0.000045 -0.08 -179.93 + 70. D(C 7,C 6,C 5,H 15) 179.80 -0.000078 0.16 179.96 + 71. D(C 7,C 6,C 5,C 4) -0.13 -0.000053 0.13 -0.00 + 72. D(H 17,C 7,C 6,H 16) 0.10 -0.000001 0.04 0.14 + 73. D(H 17,C 7,C 6,C 5) -179.61 0.000096 -0.17 -179.78 + 74. D(C 8,C 7,C 6,H 16) -179.95 0.000002 0.00 -179.95 + 75. D(C 8,C 7,C 6,C 5) 0.33 0.000099 -0.21 0.12 + 76. D(C 10,C 8,C 7,H 17) 179.75 -0.000039 0.03 179.78 + 77. D(C 10,C 8,C 7,C 6) -0.19 -0.000042 0.06 -0.13 + 78. D(O 9,C 8,C 7,H 17) -0.77 -0.000203 0.47 -0.30 + 79. D(O 9,C 8,C 7,C 6) 179.29 -0.000206 0.50 179.79 + 80. D(H 18,O 9,C 8,C 7) 176.35 -0.000460 2.94 179.30 + 81. D(H 18,O 9,C 8,C 10) -4.18 -0.000631 3.39 -0.80 + 82. D(H 19,C 10,C 8,O 9) 0.22 0.000081 -0.24 -0.01 + 83. D(C 4,C 10,C 8,O 9) -179.60 0.000110 -0.29 -179.89 + 84. D(C 4,C 10,C 8,C 7) -0.14 -0.000060 0.16 0.02 + 85. D(H 19,C 10,C 4,C 5) -179.48 0.000135 -0.29 -179.77 + 86. D(H 19,C 10,C 4,C 3) 0.31 0.000095 -0.17 0.14 + 87. D(H 19,C 10,C 8,C 7) 179.68 -0.000089 0.21 179.89 + 88. D(C 8,C 10,C 4,C 5) 0.34 0.000106 -0.24 0.10 + 89. D(C 8,C 10,C 4,C 3) -179.87 0.000065 -0.12 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.918 %) +Internal coordinates : 0.000 s ( 1.586 %) +B/P matrices and projection : 0.001 s (31.553 %) +Hessian update/contruction : 0.000 s (12.646 %) +Making the step : 0.001 s (31.469 %) +Converting the step to Cartesian: 0.000 s ( 4.090 %) +Storing new data : 0.000 s ( 1.461 %) +Checking convergence : 0.000 s ( 1.377 %) +Final printing : 0.000 s (14.900 %) +Total time : 0.002 s + +Time for energy+gradient : 7.122 s +Time for complete geometry iter : 7.672 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.580990 0.385437 -0.044353 + C 3.543194 -0.497946 0.016523 + C 2.237333 0.193968 -0.036299 + C 1.089245 -0.525128 0.014248 + C -0.282816 -0.025531 -0.029279 + C -0.601503 1.348808 -0.131424 + C -1.939494 1.755508 -0.168279 + C -2.982104 0.821224 -0.105599 + C -2.681354 -0.550618 -0.001160 + O -3.721469 -1.426235 0.061735 + C -1.338191 -0.963147 0.035987 + O 3.717780 -1.704416 0.108917 + H 5.391968 -0.168418 -0.019740 + H 2.252623 1.289801 -0.119450 + H 1.212886 -1.619758 0.096878 + H 0.200272 2.097576 -0.182521 + H -2.181493 2.825865 -0.249017 + H -4.036201 1.131079 -0.137378 + H -3.362804 -2.331882 0.119779 + H -1.098862 -2.036187 0.119529 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.656816 0.728370 -0.083816 + 1 C 6.0000 0 12.011 6.695666 -0.940981 0.031224 + 2 C 6.0000 0 12.011 4.227946 0.366547 -0.068595 + 3 C 6.0000 0 12.011 2.058375 -0.992348 0.026925 + 4 C 6.0000 0 12.011 -0.534445 -0.048246 -0.055330 + 5 C 6.0000 0 12.011 -1.136676 2.548877 -0.248355 + 6 C 6.0000 0 12.011 -3.665112 3.317430 -0.318002 + 7 C 6.0000 0 12.011 -5.635360 1.551888 -0.199553 + 8 C 6.0000 0 12.011 -5.067025 -1.040516 -0.002192 + 9 O 8.0000 0 15.999 -7.032558 -2.695193 0.116661 + 10 C 6.0000 0 12.011 -2.528814 -1.820085 0.068005 + 11 O 8.0000 0 15.999 7.025585 -3.220880 0.205822 + 12 H 1.0000 0 1.008 10.189343 -0.318263 -0.037304 + 13 H 1.0000 0 1.008 4.256840 2.437370 -0.225728 + 14 H 1.0000 0 1.008 2.292023 -3.060898 0.183073 + 15 H 1.0000 0 1.008 0.378459 3.963845 -0.344915 + 16 H 1.0000 0 1.008 -4.122424 5.340112 -0.470573 + 17 H 1.0000 0 1.008 -7.627314 2.137429 -0.259608 + 18 H 1.0000 0 1.008 -6.354779 -4.406619 0.226349 + 19 H 1.0000 0 1.008 -2.076548 -3.847836 0.225877 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.364218163496 0.00000000 0.00000000 + C 2 1 0 1.478786217698 111.54280639 0.00000000 + C 3 2 1 1.355639928467 119.89013301 180.08401223 + C 4 3 2 1.460837041839 127.80021324 180.22976994 + C 5 4 3 1.414496805178 123.09609302 359.79750422 + C 6 5 4 1.398922117801 119.99074066 179.98600493 + C 7 6 5 1.401375220181 121.10339115 0.00000000 + C 8 7 6 1.408299015938 119.59498816 0.12228366 + O 9 8 7 1.361065779399 117.83372883 179.78272746 + C 9 8 7 1.405577643116 119.46746280 359.87196459 + O 2 1 3 1.222533403338 122.26023522 180.29793174 + H 1 2 3 0.982367789987 105.17739244 181.03086173 + H 3 2 1 1.099088697135 117.18882691 0.26583675 + H 4 3 2 1.104684878782 115.69752712 0.13987144 + H 6 5 4 1.098229362170 120.08713963 0.02484524 + H 7 6 5 1.100339288352 119.67552842 180.07285333 + H 8 7 6 1.099154264476 121.61823772 180.21456306 + H 10 9 8 0.975810957981 108.59886914 179.29620099 + H 11 9 8 1.102575081693 119.67372015 179.89073351 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.577998715929 0.00000000 0.00000000 + C 2 1 0 2.794500962066 111.54280639 0.00000000 + C 3 2 1 2.561788201010 119.89013301 180.08401223 + C 4 3 2 2.760581935363 127.80021324 180.22976994 + C 5 4 3 2.673011579092 123.09609302 359.79750422 + C 6 5 4 2.643579685330 119.99074066 179.98600493 + C 7 6 5 2.648215377006 121.10339115 0.00000000 + C 8 7 6 2.661299454794 119.59498816 0.12228366 + O 9 8 7 2.572041573316 117.83372883 179.78272746 + C 9 8 7 2.656156805452 119.46746280 359.87196459 + O 2 1 3 2.310253321880 122.26023522 180.29793174 + H 1 2 3 1.856406085862 105.17739244 181.03086173 + H 3 2 1 2.076976634473 117.18882691 0.26583675 + H 4 3 2 2.087551885183 115.69752712 0.13987144 + H 6 5 4 2.075352726733 120.08713963 0.02484524 + H 7 6 5 2.079339909380 119.67552842 180.07285333 + H 8 7 6 2.077100538791 121.61823772 180.21456306 + H 10 9 8 1.844015469063 108.59886914 179.29620099 + H 11 9 8 2.083564946486 119.67372015 179.89073351 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9842 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.004307683609 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.777e-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 ... 0.006 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 ... 98032 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 25.9 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: 11.5 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 -572.3683989148672708 0.00e+00 6.04e-04 6.90e-03 1.90e-02 0.700 0.2 + 2 -572.3689430517766823 -5.44e-04 5.56e-04 6.29e-03 1.46e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.3693582819549874 -4.15e-04 4.26e-04 4.72e-03 1.06e-02 0.700 0.1 + 4 -572.3696517037304830 -2.93e-04 1.04e-03 1.13e-02 7.54e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3703357896312127 -6.84e-04 4.14e-05 3.74e-04 2.18e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3703364196074972 -6.30e-07 7.42e-05 9.13e-04 1.32e-04 0.2 + 7 -572.3703351839693596 1.24e-06 4.94e-05 7.44e-04 3.43e-04 0.1 + 8 -572.3703369029545911 -1.72e-06 2.11e-05 1.70e-04 3.92e-05 0.1 + 9 -572.3703369003798116 2.57e-09 9.11e-06 1.03e-04 5.22e-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 : -572.37033694827289 Eh -15574.98869 eV + +Components: +Nuclear Repulsion : 615.00430768360900 Eh 16735.11801 eV +Electronic Energy : -1187.37464463188189 Eh -32310.10669 eV +One Electron Energy: -1998.64739855087123 Eh -54385.96064 eV +Two Electron Energy: 811.27275391898922 Eh 22075.85395 eV + +Virial components: +Potential Energy : -1139.44473125439936 Eh -31005.86745 eV +Kinetic Energy : 567.07439430612658 Eh 15430.87876 eV +Virial Ratio : 2.00933906149761 + +DFT components: +N(Alpha) : 43.000012278009 electrons +N(Beta) : 43.000012278009 electrons +N(Total) : 86.000024556018 electrons +E(X) : -73.860394103658 Eh +E(C) : -2.892957538181 Eh +E(XC) : -76.753351641839 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.5748e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0342e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.1144e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1837e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.2233e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.0830e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021051335 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391388283523 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000261930 0.000096032 -0.000006631 + 2 C : 0.000277274 -0.000044622 0.000003830 + 3 C : 0.000303681 0.000034882 -0.000001268 + 4 C : 0.000167503 -0.000147030 0.000012210 + 5 C : 0.000032468 -0.000009047 0.000001162 + 6 C : -0.000023118 0.000323689 -0.000023654 + 7 C : -0.000164958 0.000385227 -0.000029273 + 8 C : -0.000290425 0.000147037 -0.000012503 + 9 C : -0.000295420 -0.000135931 0.000008696 + 10 O : -0.000288355 -0.000268536 0.000018687 + 11 C : -0.000130058 -0.000262778 0.000019178 + 12 O : 0.000189596 -0.000199292 0.000015468 + 13 H : 0.000029626 0.000003157 -0.000000165 + 14 H : 0.000091987 0.000061066 -0.000004219 + 15 H : 0.000054658 -0.000083681 0.000006618 + 16 H : 0.000015778 0.000133700 -0.000009604 + 17 H : -0.000035519 0.000116283 -0.000008763 + 18 H : -0.000107615 0.000042090 -0.000003857 + 19 H : -0.000070443 -0.000054754 0.000003686 + 20 H : -0.000018590 -0.000137491 0.000010402 + +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 ... 0.0011000913 +RMS gradient ... 0.0001420212 +MAX gradient ... 0.0003852267 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000779414 0.000505797 0.000827302 + 2 C : -0.001659221 0.000167043 -0.001019051 + 3 C : -0.001574273 0.000017379 0.000136195 + 4 C : 0.000729893 0.001043088 0.000017978 + 5 C : -0.000369565 0.000133090 -0.000193174 + 6 C : 0.000173295 -0.000596275 0.000096481 + 7 C : -0.000308514 -0.000349444 0.000116200 + 8 C : 0.000761298 -0.000223845 0.000051290 + 9 C : 0.000706842 0.001282721 -0.000200820 + 10 O : -0.000782627 -0.000269964 0.000258457 + 11 C : 0.000434146 0.000461780 -0.000074052 + 12 O : 0.000570206 -0.000531634 0.000551955 + 13 H : 0.000884829 -0.000266571 -0.000476049 + 14 H : -0.000201334 -0.000776982 0.000044090 + 15 H : -0.000065658 0.000094966 -0.000004810 + 16 H : -0.000355644 -0.000374336 0.000015953 + 17 H : 0.000077615 -0.000157787 0.000016711 + 18 H : 0.000209499 -0.000067193 -0.000129628 + 19 H : 0.000171811 -0.000417768 -0.000078410 + 20 H : -0.000182011 0.000325936 0.000043383 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000655489 -0.0001370639 -0.0004608003 + +Norm of the Cartesian gradient ... 0.0042008345 +RMS gradient ... 0.0005423254 +MAX gradient ... 0.0016592213 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.889 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.041 sec ( 4.6%) +RI-J Coulomb gradient .... 0.210 sec ( 23.6%) +XC gradient .... 0.597 sec ( 67.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391388284 Eh +Current gradient norm .... 0.004200835 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 .... 0.999619320 +Lowest eigenvalues of augmented Hessian: + -0.000044560 0.009617819 0.015148529 0.019052659 0.024256736 +Length of the computed step .... 0.027600645 +The final length of the internal step .... 0.027600645 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0029256626 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0041481390 RMS(Int)= 0.0029258319 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000022297 +Previously predicted energy change .... -0.000396615 +Actually observed energy change .... -0.000376426 +Ratio of predicted to observed change .... 0.949096533 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003764262 0.0000050000 NO + RMS gradient 0.0004045196 0.0001000000 NO + MAX gradient 0.0014734616 0.0003000000 NO + RMS step 0.0029256626 0.0020000000 NO + MAX step 0.0193662099 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.16 + Max(Dihed) 1.11 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,O 0) 1.3642 0.001413 -0.0013 1.3629 + 2. B(C 2,C 1) 1.4788 0.000555 -0.0005 1.4783 + 3. B(C 3,C 2) 1.3556 -0.001473 0.0010 1.3567 + 4. B(C 4,C 3) 1.4608 -0.000595 0.0005 1.4614 + 5. B(C 5,C 4) 1.4145 -0.001060 0.0009 1.4154 + 6. B(C 6,C 5) 1.3989 -0.000413 0.0003 1.3992 + 7. B(C 7,C 6) 1.4014 -0.000792 0.0007 1.4021 + 8. B(C 8,C 7) 1.4083 -0.000806 0.0007 1.4090 + 9. B(O 9,C 8) 1.3611 0.000920 -0.0009 1.3602 + 10. B(C 10,C 8) 1.4056 -0.000452 0.0004 1.4060 + 11. B(C 10,C 4) 1.4132 -0.000912 0.0008 1.4140 + 12. B(O 11,C 1) 1.2225 0.000643 -0.0005 1.2221 + 13. B(H 12,O 0) 0.9824 0.000865 -0.0008 0.9816 + 14. B(H 13,C 2) 1.0991 -0.000778 0.0009 1.1000 + 15. B(H 14,C 3) 1.1047 -0.000103 0.0001 1.1048 + 16. B(H 15,C 5) 1.0982 -0.000517 0.0006 1.0989 + 17. B(H 16,C 6) 1.1003 -0.000174 0.0002 1.1006 + 18. B(H 17,C 7) 1.0992 -0.000216 0.0003 1.0994 + 19. B(H 18,O 9) 0.9758 0.000451 -0.0004 0.9754 + 20. B(H 19,C 10) 1.1026 -0.000352 0.0004 1.1030 + 21. A(C 1,O 0,H 12) 105.18 0.000577 -0.10 105.08 + 22. A(C 2,C 1,O 11) 126.20 0.000162 -0.00 126.19 + 23. A(O 0,C 1,O 11) 122.26 -0.000964 0.16 122.42 + 24. A(O 0,C 1,C 2) 111.54 0.000800 -0.15 111.39 + 25. A(C 3,C 2,H 13) 122.92 -0.000228 0.02 122.94 + 26. A(C 1,C 2,H 13) 117.19 0.000171 -0.02 117.17 + 27. A(C 1,C 2,C 3) 119.89 0.000057 -0.00 119.89 + 28. A(C 2,C 3,C 4) 127.80 0.000001 -0.00 127.80 + 29. A(C 2,C 3,H 14) 115.70 0.000054 -0.01 115.69 + 30. A(C 4,C 3,H 14) 116.50 -0.000055 0.01 116.51 + 31. A(C 5,C 4,C 10) 118.67 0.000015 0.00 118.67 + 32. A(C 3,C 4,C 10) 118.24 0.000071 -0.02 118.22 + 33. A(C 3,C 4,C 5) 123.10 -0.000085 0.01 123.11 + 34. A(C 4,C 5,C 6) 119.99 0.000068 -0.01 119.98 + 35. A(C 6,C 5,H 15) 119.92 -0.000005 -0.01 119.91 + 36. A(C 4,C 5,H 15) 120.09 -0.000064 0.02 120.10 + 37. A(C 7,C 6,H 16) 119.22 0.000084 -0.01 119.21 + 38. A(C 5,C 6,C 7) 121.10 -0.000091 0.01 121.11 + 39. A(C 5,C 6,H 16) 119.68 0.000007 -0.00 119.67 + 40. A(C 6,C 7,C 8) 119.59 0.000044 -0.00 119.59 + 41. A(C 8,C 7,H 17) 118.79 -0.000023 0.00 118.79 + 42. A(C 6,C 7,H 17) 121.62 -0.000021 0.00 121.62 + 43. A(O 9,C 8,C 10) 122.70 -0.000160 0.02 122.72 + 44. A(C 7,C 8,C 10) 119.47 -0.000086 0.00 119.47 + 45. A(C 7,C 8,O 9) 117.83 0.000245 -0.03 117.81 + 46. A(C 8,O 9,H 18) 108.60 -0.000019 -0.02 108.58 + 47. A(C 8,C 10,H 19) 119.67 -0.000135 0.02 119.69 + 48. A(C 4,C 10,H 19) 119.15 0.000085 -0.01 119.14 + 49. A(C 4,C 10,C 8) 121.18 0.000050 -0.01 121.17 + 50. D(O 11,C 1,O 0,H 12) 1.33 0.000610 -1.11 0.22 + 51. D(C 2,C 1,O 0,H 12) -178.97 0.000258 -0.92 -179.89 + 52. D(H 13,C 2,C 1,O 0) 0.27 0.000221 -0.18 0.08 + 53. D(C 3,C 2,C 1,O 0) -179.92 0.000166 -0.07 -179.99 + 54. D(C 3,C 2,C 1,O 11) -0.23 -0.000207 0.12 -0.11 + 55. D(H 13,C 2,C 1,O 11) 179.95 -0.000152 0.01 179.96 + 56. D(C 4,C 3,C 2,C 1) -179.77 0.000098 -0.15 -179.92 + 57. D(H 14,C 3,C 2,C 1) 0.14 0.000056 -0.08 0.06 + 58. D(H 14,C 3,C 2,H 13) 179.95 -0.000001 0.03 179.98 + 59. D(C 4,C 3,C 2,H 13) 0.04 0.000041 -0.04 0.00 + 60. D(C 10,C 4,C 3,H 14) -0.02 0.000042 -0.08 -0.10 + 61. D(C 5,C 4,C 3,H 14) 179.89 0.000010 -0.02 179.87 + 62. D(C 5,C 4,C 3,C 2) -0.20 -0.000032 0.05 -0.15 + 63. D(C 10,C 4,C 3,C 2) 179.89 -0.000001 -0.01 179.88 + 64. D(C 6,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99 + 65. D(H 15,C 5,C 4,C 10) 179.93 -0.000015 0.03 179.96 + 66. D(H 15,C 5,C 4,C 3) 0.02 0.000017 -0.03 -0.01 + 67. D(C 6,C 5,C 4,C 10) -0.11 -0.000032 0.06 -0.05 + 68. D(H 16,C 6,C 5,H 15) 0.03 0.000007 -0.01 0.02 + 69. D(H 16,C 6,C 5,C 4) -179.93 0.000025 -0.04 -179.97 + 70. D(C 7,C 6,C 5,H 15) 179.96 -0.000020 0.03 179.99 + 71. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.00 -0.00 + 72. D(H 17,C 7,C 6,H 16) 0.14 0.000031 -0.06 0.08 + 73. D(H 17,C 7,C 6,C 5) -179.79 0.000058 -0.11 -179.89 + 74. D(C 8,C 7,C 6,H 16) -179.95 0.000015 -0.03 -179.98 + 75. D(C 8,C 7,C 6,C 5) 0.12 0.000042 -0.07 0.05 + 76. D(C 10,C 8,C 7,H 17) 179.78 -0.000061 0.12 179.90 + 77. D(C 10,C 8,C 7,C 6) -0.13 -0.000045 0.09 -0.04 + 78. D(O 9,C 8,C 7,H 17) -0.31 -0.000090 0.17 -0.13 + 79. D(O 9,C 8,C 7,C 6) 179.78 -0.000075 0.14 179.92 + 80. D(H 18,O 9,C 8,C 7) 179.30 -0.000077 -0.14 179.16 + 81. D(H 18,O 9,C 8,C 10) -0.80 -0.000108 -0.08 -0.88 + 82. D(H 19,C 10,C 8,O 9) -0.02 0.000004 -0.01 -0.02 + 83. D(C 4,C 10,C 8,O 9) -179.89 0.000041 -0.08 -179.97 + 84. D(C 4,C 10,C 8,C 7) 0.02 0.000010 -0.03 -0.01 + 85. D(H 19,C 10,C 4,C 5) -179.77 0.000065 -0.12 -179.89 + 86. D(H 19,C 10,C 4,C 3) 0.14 0.000035 -0.06 0.07 + 87. D(H 19,C 10,C 8,C 7) 179.89 -0.000027 0.05 179.94 + 88. D(C 8,C 10,C 4,C 5) 0.10 0.000029 -0.05 0.06 + 89. D(C 8,C 10,C 4,C 3) -179.99 -0.000002 0.01 -179.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.116 %) +Internal coordinates : 0.000 s ( 0.976 %) +B/P matrices and projection : 0.001 s (37.146 %) +Hessian update/contruction : 0.000 s (10.972 %) +Making the step : 0.001 s (32.171 %) +Converting the step to Cartesian: 0.000 s ( 3.022 %) +Storing new data : 0.000 s ( 1.023 %) +Checking convergence : 0.000 s ( 1.395 %) +Final printing : 0.000 s (12.180 %) +Total time : 0.002 s + +Time for energy+gradient : 5.494 s +Time for complete geometry iter : 6.136 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.579069 0.385860 -0.048747 + C 3.544334 -0.498859 0.015566 + C 2.239119 0.193124 -0.039341 + C 1.089960 -0.526142 0.012427 + C -0.282481 -0.025908 -0.029799 + C -0.601339 1.349278 -0.132778 + C -1.939683 1.756012 -0.168267 + C -2.982849 0.821443 -0.103411 + C -2.681965 -0.551144 0.000295 + O -3.721862 -1.425751 0.062321 + C -1.338415 -0.964024 0.036383 + O 3.718296 -1.704890 0.108746 + H 5.389814 -0.165945 -0.007250 + H 2.255154 1.289833 -0.123229 + H 1.213507 -1.620815 0.096236 + H 0.200712 2.098597 -0.185045 + H -2.181845 2.826560 -0.248890 + H -4.037205 1.131602 -0.132364 + H -3.363525 -2.331294 0.117681 + H -1.098800 -2.037535 0.118559 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.653186 0.729170 -0.092118 + 1 C 6.0000 0 12.011 6.697821 -0.942708 0.029415 + 2 C 6.0000 0 12.011 4.231321 0.364952 -0.074343 + 3 C 6.0000 0 12.011 2.059727 -0.994264 0.023483 + 4 C 6.0000 0 12.011 -0.533812 -0.048960 -0.056312 + 5 C 6.0000 0 12.011 -1.136365 2.549767 -0.250915 + 6 C 6.0000 0 12.011 -3.665470 3.318382 -0.317978 + 7 C 6.0000 0 12.011 -5.636767 1.552302 -0.195418 + 8 C 6.0000 0 12.011 -5.068179 -1.041512 0.000558 + 9 O 8.0000 0 15.999 -7.033299 -2.694279 0.117769 + 10 C 6.0000 0 12.011 -2.529237 -1.821742 0.068754 + 11 O 8.0000 0 15.999 7.026561 -3.221776 0.205501 + 12 H 1.0000 0 1.008 10.185273 -0.313590 -0.013700 + 13 H 1.0000 0 1.008 4.261623 2.437431 -0.232868 + 14 H 1.0000 0 1.008 2.293197 -3.062897 0.181860 + 15 H 1.0000 0 1.008 0.379292 3.965773 -0.349684 + 16 H 1.0000 0 1.008 -4.123089 5.341425 -0.470333 + 17 H 1.0000 0 1.008 -7.629212 2.138417 -0.250132 + 18 H 1.0000 0 1.008 -6.356140 -4.405507 0.222384 + 19 H 1.0000 0 1.008 -2.076431 -3.850383 0.224043 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362916100657 0.00000000 0.00000000 + C 2 1 0 1.478324636015 111.38908589 0.00000000 + C 3 2 1 1.356682950406 119.88551481 180.00739530 + C 4 3 2 1.461373248801 127.80013577 180.08046166 + C 5 4 3 1.415420043129 123.10951409 359.84552944 + C 6 5 4 1.399234866959 119.98256196 179.98530991 + C 7 6 5 1.402076811183 121.11159637 0.00000000 + C 8 7 6 1.409000332761 119.59453204 0.04781608 + O 9 8 7 1.360209597008 117.80581117 179.92289090 + C 9 8 7 1.406022509469 119.47262126 359.95866270 + O 2 1 3 1.222070439689 122.42144026 180.11412374 + H 1 2 3 0.981590095402 105.07938973 180.10764511 + H 3 2 1 1.100028802241 117.17024093 0.08215213 + H 4 3 2 1.104806773845 115.68836138 0.06081681 + H 6 5 4 1.098860974931 120.10299573 0.00000000 + H 7 6 5 1.100552605848 119.67482995 180.02871254 + H 8 7 6 1.099410495829 121.61847612 180.10708628 + H 10 9 8 0.975436980814 108.58173980 179.16050472 + H 11 9 8 1.102992650229 119.68968308 179.93741680 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.575538173753 0.00000000 0.00000000 + C 2 1 0 2.793628699097 111.38908589 0.00000000 + C 3 2 1 2.563759226827 119.88551481 180.00739530 + C 4 3 2 2.761595219673 127.80013577 180.08046166 + C 5 4 3 2.674756245977 123.10951409 359.84552944 + C 6 5 4 2.644170695586 119.98256196 179.98530991 + C 7 6 5 2.649541191858 121.11159637 0.00000000 + C 8 7 6 2.662624751521 119.59453204 0.04781608 + O 9 8 7 2.570423623077 117.80581117 179.92289090 + C 9 8 7 2.656997481025 119.47262126 359.95866270 + O 2 1 3 2.309378447374 122.42144026 180.11412374 + H 1 2 3 1.854936456079 105.07938973 180.10764511 + H 3 2 1 2.078753175660 117.17024093 0.08215213 + H 4 3 2 2.087782233467 115.68836138 0.06081681 + H 6 5 4 2.076546301874 120.10299573 0.00000000 + H 7 6 5 2.079743021026 119.67482995 180.02871254 + H 8 7 6 2.077584745875 121.61847612 180.10708628 + H 10 9 8 1.843308754638 108.58173980 179.16050472 + H 11 9 8 2.084354036661 119.68968308 179.93741680 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.936968041789 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.791e-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 ... 98031 +Total number of batches ... 1540 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 25.9 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3703182041849686 0.00e+00 1.15e-04 2.15e-03 4.48e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -572.3703327295197596 -1.45e-05 3.22e-04 6.34e-03 3.25e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 3 -572.3703678515455522 -3.51e-05 6.03e-05 4.61e-04 8.58e-05 0.2 + 4 -572.3703676901134259 1.61e-07 4.32e-05 3.40e-04 1.44e-04 0.2 + 5 -572.3703682582126930 -5.68e-07 2.96e-05 2.88e-04 6.62e-05 0.1 + 6 -572.3703681558699827 1.02e-07 1.86e-05 1.75e-04 7.89e-05 0.1 + 7 -572.3703683813803309 -2.26e-07 1.45e-05 1.05e-04 2.08e-05 0.2 + 8 -572.3703683513119813 3.01e-08 9.47e-06 8.54e-05 3.83e-05 0.2 + 9 -572.3703683963658477 -4.51e-08 6.53e-06 5.13e-05 1.17e-05 0.2 + 10 -572.3703683879664368 8.40e-09 4.37e-06 4.43e-05 1.99e-05 0.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37036840290489 Eh -15574.98954 eV + +Components: +Nuclear Repulsion : 614.93696804178944 Eh 16733.28560 eV +Electronic Energy : -1187.30733644469433 Eh -32308.27515 eV +One Electron Energy: -1998.51248931768237 Eh -54382.28958 eV +Two Electron Energy: 811.20515287298804 Eh 22074.01443 eV + +Virial components: +Potential Energy : -1139.43851663844134 Eh -31005.69834 eV +Kinetic Energy : 567.06814823553646 Eh 15430.70880 eV +Virial Ratio : 2.00935023450685 + +DFT components: +N(Alpha) : 43.000012777077 electrons +N(Beta) : 43.000012777077 electrons +N(Total) : 86.000025554153 electrons +E(X) : -73.858889004946 Eh +E(C) : -2.892884082285 Eh +E(XC) : -76.751773087232 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.3994e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4322e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3721e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2510e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9868e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0762e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021045836 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391414239215 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000261673 0.000096363 -0.000006759 + 2 C : 0.000277115 -0.000044565 0.000003977 + 3 C : 0.000303908 0.000034685 -0.000001768 + 4 C : 0.000167220 -0.000147299 0.000011918 + 5 C : 0.000032493 -0.000009214 0.000001118 + 6 C : -0.000023111 0.000324072 -0.000023874 + 7 C : -0.000164692 0.000385388 -0.000029190 + 8 C : -0.000290470 0.000147046 -0.000012054 + 9 C : -0.000295407 -0.000136081 0.000009011 + 10 O : -0.000288349 -0.000268332 0.000018673 + 11 C : -0.000129915 -0.000263102 0.000019366 + 12 O : 0.000189522 -0.000199222 0.000015691 + 13 H : 0.000029611 0.000003068 -0.000000175 + 14 H : 0.000092120 0.000060986 -0.000004443 + 15 H : 0.000054545 -0.000083697 0.000006607 + 16 H : 0.000015677 0.000133738 -0.000009732 + 17 H : -0.000035457 0.000116212 -0.000008762 + 18 H : -0.000107571 0.000042089 -0.000003626 + 19 H : -0.000070375 -0.000054722 0.000003655 + 20 H : -0.000018537 -0.000137415 0.000010365 + +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 ... 0.0011001893 +RMS gradient ... 0.0001420338 +MAX gradient ... 0.0003853877 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000190894 0.000187994 0.000158320 + 2 C : -0.000361073 -0.000339622 -0.000317310 + 3 C : -0.000135226 0.000023325 0.000112417 + 4 C : 0.000262859 0.000285152 -0.000002010 + 5 C : -0.000151657 0.000034143 -0.000052414 + 6 C : 0.000051453 -0.000208077 0.000027076 + 7 C : -0.000118949 0.000023599 -0.000001604 + 8 C : 0.000232357 -0.000177528 -0.000002340 + 9 C : 0.000142835 0.000379662 -0.000041845 + 10 O : -0.000313602 -0.000110928 0.000196917 + 11 C : 0.000232744 0.000077295 -0.000000967 + 12 O : 0.000077044 0.000071717 0.000130345 + 13 H : 0.000042789 -0.000033480 -0.000061805 + 14 H : -0.000112669 -0.000151128 0.000004204 + 15 H : -0.000054407 0.000004883 0.000010116 + 16 H : -0.000078043 -0.000052229 0.000002543 + 17 H : 0.000047873 -0.000020706 0.000010832 + 18 H : 0.000039630 -0.000006091 -0.000059609 + 19 H : 0.000112785 -0.000049707 -0.000133849 + 20 H : -0.000107638 0.000061726 0.000020983 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000680783 -0.0001251594 -0.0004637192 + +Norm of the Cartesian gradient ... 0.0011463212 +RMS gradient ... 0.0001479894 +MAX gradient ... 0.0003796623 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.933 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.050 sec ( 5.4%) +RI-J Coulomb gradient .... 0.225 sec ( 24.1%) +XC gradient .... 0.613 sec ( 65.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391414239 Eh +Current gradient norm .... 0.001146321 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 .... 0.999826215 +Lowest eigenvalues of augmented Hessian: + -0.000005677 0.009934412 0.015123900 0.019047801 0.022301318 +Length of the computed step .... 0.018645674 +The final length of the internal step .... 0.018645674 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0019764375 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024358355 RMS(Int)= 1.7618434612 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002840 +Previously predicted energy change .... -0.000022297 +Actually observed energy change .... -0.000025956 +Ratio of predicted to observed change .... 1.164083260 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000259557 0.0000050000 NO + RMS gradient 0.0000914835 0.0001000000 YES + MAX gradient 0.0003664614 0.0003000000 NO + RMS step 0.0019764375 0.0020000000 YES + MAX step 0.0122397211 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.03 + Max(Dihed) 0.70 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,O 0) 1.3629 0.000281 -0.0003 1.3626 + 2. B(C 2,C 1) 1.4783 -0.000003 -0.0001 1.4782 + 3. B(C 3,C 2) 1.3567 -0.000366 0.0002 1.3569 + 4. B(C 4,C 3) 1.4614 -0.000107 0.0001 1.4615 + 5. B(C 5,C 4) 1.4154 -0.000236 0.0002 1.4156 + 6. B(C 6,C 5) 1.3992 -0.000069 0.0001 1.3993 + 7. B(C 7,C 6) 1.4021 -0.000141 0.0001 1.4022 + 8. B(C 8,C 7) 1.4090 -0.000241 0.0003 1.4093 + 9. B(O 9,C 8) 1.3602 0.000262 -0.0004 1.3598 + 10. B(C 10,C 8) 1.4060 -0.000061 0.0000 1.4061 + 11. B(C 10,C 4) 1.4140 -0.000217 0.0002 1.4142 + 12. B(O 11,C 1) 1.2221 -0.000054 0.0001 1.2221 + 13. B(H 12,O 0) 0.9816 0.000048 -0.0000 0.9816 + 14. B(H 13,C 2) 1.1000 -0.000150 0.0002 1.1002 + 15. B(H 14,C 3) 1.1048 -0.000011 0.0000 1.1048 + 16. B(H 15,C 5) 1.0989 -0.000094 0.0001 1.0990 + 17. B(H 16,C 6) 1.1006 -0.000033 0.0001 1.1006 + 18. B(H 17,C 7) 1.0994 -0.000038 0.0000 1.0995 + 19. B(H 18,O 9) 0.9754 0.000085 -0.0001 0.9753 + 20. B(H 19,C 10) 1.1030 -0.000080 0.0001 1.1031 + 21. A(C 1,O 0,H 12) 105.08 0.000011 -0.03 105.05 + 22. A(C 2,C 1,O 11) 126.19 0.000113 -0.02 126.17 + 23. A(O 0,C 1,O 11) 122.42 -0.000091 0.01 122.43 + 24. A(O 0,C 1,C 2) 111.39 -0.000022 0.01 111.39 + 25. A(C 3,C 2,H 13) 122.94 -0.000110 0.03 122.98 + 26. A(C 1,C 2,H 13) 117.17 0.000123 -0.03 117.14 + 27. A(C 1,C 2,C 3) 119.89 -0.000014 -0.00 119.89 + 28. A(C 2,C 3,C 4) 127.80 0.000013 -0.00 127.80 + 29. A(C 2,C 3,H 14) 115.69 0.000047 -0.01 115.68 + 30. A(C 4,C 3,H 14) 116.51 -0.000060 0.01 116.52 + 31. A(C 5,C 4,C 10) 118.67 0.000009 0.00 118.67 + 32. A(C 3,C 4,C 10) 118.22 0.000017 -0.00 118.22 + 33. A(C 3,C 4,C 5) 123.11 -0.000026 0.00 123.11 + 34. A(C 4,C 5,C 6) 119.98 0.000039 -0.01 119.97 + 35. A(C 6,C 5,H 15) 119.91 -0.000037 0.02 119.93 + 36. A(C 4,C 5,H 15) 120.10 -0.000002 -0.01 120.09 + 37. A(C 7,C 6,H 16) 119.21 0.000075 -0.01 119.20 + 38. A(C 5,C 6,C 7) 121.11 -0.000071 0.01 121.12 + 39. A(C 5,C 6,H 16) 119.67 -0.000004 0.00 119.68 + 40. A(C 6,C 7,C 8) 119.59 0.000041 -0.01 119.59 + 41. A(C 8,C 7,H 17) 118.79 -0.000016 0.00 118.79 + 42. A(C 6,C 7,H 17) 121.62 -0.000025 0.00 121.62 + 43. A(O 9,C 8,C 10) 122.72 -0.000088 0.02 122.74 + 44. A(C 7,C 8,C 10) 119.47 -0.000008 0.00 119.47 + 45. A(C 7,C 8,O 9) 117.81 0.000097 -0.02 117.79 + 46. A(C 8,O 9,H 18) 108.58 -0.000169 0.03 108.62 + 47. A(C 8,C 10,H 19) 119.69 -0.000089 0.02 119.71 + 48. A(C 4,C 10,H 19) 119.14 0.000098 -0.02 119.12 + 49. A(C 4,C 10,C 8) 121.17 -0.000010 0.00 121.17 + 50. D(O 11,C 1,O 0,H 12) 0.22 0.000124 -0.26 -0.04 + 51. D(C 2,C 1,O 0,H 12) -179.89 -0.000007 -0.15 -180.04 + 52. D(H 13,C 2,C 1,O 0) 0.08 0.000088 -0.11 -0.03 + 53. D(C 3,C 2,C 1,O 0) -179.99 0.000058 -0.05 -180.05 + 54. D(C 3,C 2,C 1,O 11) -0.11 -0.000080 0.07 -0.04 + 55. D(H 13,C 2,C 1,O 11) 179.96 -0.000049 0.02 179.98 + 56. D(C 4,C 3,C 2,C 1) -179.92 0.000053 -0.07 -179.99 + 57. D(H 14,C 3,C 2,C 1) 0.06 0.000036 -0.04 0.02 + 58. D(H 14,C 3,C 2,H 13) 179.98 0.000004 0.01 179.99 + 59. D(C 4,C 3,C 2,H 13) 0.00 0.000021 -0.02 -0.02 + 60. D(C 10,C 4,C 3,H 14) -0.10 0.000013 -0.04 -0.14 + 61. D(C 5,C 4,C 3,H 14) 179.87 0.000010 -0.02 179.84 + 62. D(C 5,C 4,C 3,C 2) -0.15 -0.000007 0.01 -0.14 + 63. D(C 10,C 4,C 3,C 2) 179.88 -0.000005 -0.01 179.87 + 64. D(C 6,C 5,C 4,C 3) 179.99 -0.000010 0.02 180.01 + 65. D(H 15,C 5,C 4,C 10) 179.96 -0.000005 0.02 179.97 + 66. D(H 15,C 5,C 4,C 3) -0.01 -0.000002 -0.00 -0.01 + 67. D(C 6,C 5,C 4,C 10) -0.05 -0.000013 0.04 -0.01 + 68. D(H 16,C 6,C 5,H 15) 0.02 -0.000000 -0.00 0.02 + 69. D(H 16,C 6,C 5,C 4) -179.97 0.000008 -0.03 -180.00 + 70. D(C 7,C 6,C 5,H 15) 179.99 -0.000005 0.02 180.02 + 71. D(C 7,C 6,C 5,C 4) -0.00 0.000004 0.00 -0.00 + 72. D(H 17,C 7,C 6,H 16) 0.08 0.000021 -0.05 0.02 + 73. D(H 17,C 7,C 6,C 5) -179.89 0.000026 -0.08 -179.97 + 74. D(C 8,C 7,C 6,H 16) -179.98 0.000008 -0.02 -180.00 + 75. D(C 8,C 7,C 6,C 5) 0.05 0.000013 -0.05 -0.00 + 76. D(C 10,C 8,C 7,H 17) 179.90 -0.000032 0.09 179.99 + 77. D(C 10,C 8,C 7,C 6) -0.04 -0.000019 0.06 0.02 + 78. D(O 9,C 8,C 7,H 17) -0.13 -0.000025 0.11 -0.02 + 79. D(O 9,C 8,C 7,C 6) 179.92 -0.000013 0.08 180.00 + 80. D(H 18,O 9,C 8,C 7) 179.16 -0.000123 0.68 179.84 + 81. D(H 18,O 9,C 8,C 10) -0.88 -0.000116 0.70 -0.18 + 82. D(H 19,C 10,C 8,O 9) -0.02 -0.000009 -0.00 -0.03 + 83. D(C 4,C 10,C 8,O 9) -179.97 0.000003 -0.04 -180.01 + 84. D(C 4,C 10,C 8,C 7) -0.01 0.000010 -0.02 -0.03 + 85. D(H 19,C 10,C 4,C 5) -179.89 0.000018 -0.07 -179.97 + 86. D(H 19,C 10,C 4,C 3) 0.07 0.000016 -0.06 0.02 + 87. D(H 19,C 10,C 8,C 7) 179.94 -0.000002 0.02 179.96 + 88. D(C 8,C 10,C 4,C 5) 0.06 0.000006 -0.03 0.02 + 89. D(C 8,C 10,C 4,C 3) -179.98 0.000004 -0.02 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.936 %) +Internal coordinates : 0.000 s ( 0.893 %) +B/P matrices and projection : 0.001 s (38.239 %) +Hessian update/contruction : 0.000 s (14.802 %) +Making the step : 0.001 s (27.860 %) +Converting the step to Cartesian: 0.000 s ( 3.020 %) +Storing new data : 0.000 s ( 1.191 %) +Checking convergence : 0.000 s ( 1.234 %) +Final printing : 0.000 s (11.825 %) +Total time : 0.002 s + +Time for energy+gradient : 6.616 s +Time for complete geometry iter : 7.196 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.579199 0.385759 -0.048967 + C 3.544621 -0.498563 0.016234 + C 2.239459 0.193230 -0.040077 + C 1.090119 -0.526243 0.011271 + C -0.282455 -0.025985 -0.030797 + C -0.601394 1.349424 -0.133341 + C -1.939878 1.756006 -0.168228 + C -2.983172 0.821424 -0.103198 + C -2.682118 -0.551512 -0.000965 + O -3.721961 -1.425726 0.059554 + C -1.338499 -0.964343 0.034680 + O 3.718295 -1.704723 0.109072 + H 5.389586 -0.166268 -0.003974 + H 2.256084 1.290162 -0.123720 + H 1.213877 -1.620906 0.095088 + H 0.200852 2.098743 -0.185314 + H -2.182270 2.826617 -0.248038 + H -4.037592 1.131696 -0.130373 + H -3.364403 -2.330814 0.124898 + H -1.098350 -2.037976 0.115288 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.653432 0.728980 -0.092533 + 1 C 6.0000 0 12.011 6.698363 -0.942148 0.030678 + 2 C 6.0000 0 12.011 4.231963 0.365151 -0.075734 + 3 C 6.0000 0 12.011 2.060026 -0.994455 0.021299 + 4 C 6.0000 0 12.011 -0.533763 -0.049105 -0.058199 + 5 C 6.0000 0 12.011 -1.136471 2.550041 -0.251978 + 6 C 6.0000 0 12.011 -3.665838 3.318371 -0.317906 + 7 C 6.0000 0 12.011 -5.637377 1.552266 -0.195015 + 8 C 6.0000 0 12.011 -5.068468 -1.042207 -0.001824 + 9 O 8.0000 0 15.999 -7.033486 -2.694231 0.112542 + 10 C 6.0000 0 12.011 -2.529396 -1.822344 0.065535 + 11 O 8.0000 0 15.999 7.026560 -3.221460 0.206117 + 12 H 1.0000 0 1.008 10.184841 -0.314202 -0.007509 + 13 H 1.0000 0 1.008 4.263380 2.438053 -0.233796 + 14 H 1.0000 0 1.008 2.293894 -3.063069 0.179690 + 15 H 1.0000 0 1.008 0.379556 3.966049 -0.350193 + 16 H 1.0000 0 1.008 -4.123893 5.341532 -0.468723 + 17 H 1.0000 0 1.008 -7.629943 2.138596 -0.246368 + 18 H 1.0000 0 1.008 -6.357801 -4.404600 0.236023 + 19 H 1.0000 0 1.008 -2.075581 -3.851217 0.217862 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362581672563 0.00000000 0.00000000 + C 2 1 0 1.478241476746 111.39722075 0.00000000 + C 3 2 1 1.356930079395 119.88536387 179.95498401 + C 4 3 2 1.461501771776 127.79933606 180.00562761 + C 5 4 3 1.415622590714 123.10962154 359.85582372 + C 6 5 4 1.399308654281 119.97472611 180.00707156 + C 7 6 5 1.402189478934 121.12351542 0.00000000 + C 8 7 6 1.409268639267 119.58744105 0.00000000 + O 9 8 7 1.359847435557 117.78642150 180.00365529 + C 9 8 7 1.406062135386 119.47304473 0.00000000 + O 2 1 3 1.222130884640 122.42937663 179.99623695 + H 1 2 3 0.981572922503 105.05058122 179.96153307 + H 3 2 1 1.100242167257 117.13769336 359.97598620 + H 4 3 2 1.104820600339 115.67956468 0.00000000 + H 6 5 4 1.098990359602 120.09375675 0.00000000 + H 7 6 5 1.100604729867 119.67710715 180.00066872 + H 8 7 6 1.099459109614 121.62289957 180.02624551 + H 10 9 8 0.975346894223 108.61586955 179.83660492 + H 11 9 8 1.103112846291 119.71239161 179.96160284 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.574906196245 0.00000000 0.00000000 + C 2 1 0 2.793471550854 111.39722075 0.00000000 + C 3 2 1 2.564226232937 119.88536387 179.95498401 + C 4 3 2 2.761838092898 127.79933606 180.00562761 + C 5 4 3 2.675139005442 123.10962154 359.85582372 + C 6 5 4 2.644310133417 119.97472611 180.00707156 + C 7 6 5 2.649754103051 121.12351542 0.00000000 + C 8 7 6 2.663131777339 119.58744105 0.00000000 + O 9 8 7 2.569739237118 117.78642150 180.00365529 + C 9 8 7 2.657072363156 119.47304473 0.00000000 + O 2 1 3 2.309492671777 122.42937663 179.99623695 + H 1 2 3 1.854904004004 105.05058122 179.96153307 + H 3 2 1 2.079156377108 117.13769336 359.97598620 + H 4 3 2 2.087808361755 115.67956468 0.00000000 + H 6 5 4 2.076790803468 120.09375675 0.00000000 + H 7 6 5 2.079841521147 119.67710715 180.00066872 + H 8 7 6 2.077676612615 121.62289957 180.02624551 + H 10 9 8 1.843138515652 108.61586955 179.83660492 + H 11 9 8 2.084581174300 119.71239161 179.96160284 + + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.915905917772 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.794e-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 ... 0.006 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 ... 98033 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 25.9 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3703545539824518 0.00e+00 2.33e-04 4.63e-03 1.36e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -572.3703720890828208 -1.75e-05 7.65e-05 1.03e-03 1.17e-04 0.2 + 3 -572.3703729452518019 -8.56e-07 4.46e-05 3.67e-04 8.02e-05 0.1 + 4 -572.3703725036475589 4.42e-07 3.59e-05 3.56e-04 1.61e-04 0.1 + 5 -572.3703730845240898 -5.81e-07 1.60e-05 1.20e-04 2.04e-05 0.1 + 6 -572.3703730272713983 5.73e-08 1.14e-05 9.39e-05 4.03e-05 0.1 + 7 -572.3703731017997143 -7.45e-08 4.74e-06 4.86e-05 8.89e-06 0.1 + 8 -572.3703730885422374 1.33e-08 3.27e-06 3.47e-05 1.95e-05 0.1 + 9 -572.3703731041487117 -1.56e-08 1.32e-06 1.27e-05 1.66e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37037310342726 Eh -15574.98967 eV + +Components: +Nuclear Repulsion : 614.91590591777231 Eh 16732.71247 eV +Electronic Energy : -1187.28627902119933 Eh -32307.70214 eV +One Electron Energy: -1998.47095327494708 Eh -54381.15932 eV +Two Electron Energy: 811.18467425374763 Eh 22073.45718 eV + +Virial components: +Potential Energy : -1139.43636466135490 Eh -31005.63978 eV +Kinetic Energy : 567.06599155792765 Eh 15430.65011 eV +Virial Ratio : 2.00935408157863 + +DFT components: +N(Alpha) : 43.000012821617 electrons +N(Beta) : 43.000012821617 electrons +N(Total) : 86.000025643234 electrons +E(X) : -73.858417695711 Eh +E(C) : -2.892861665919 Eh +E(XC) : -76.751279361630 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5606e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2650e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3182e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8245e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6580e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.7746e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021044370 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391417473565 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000261642 0.000096346 -0.000006696 + 2 C : 0.000277080 -0.000044517 0.000004156 + 3 C : 0.000303916 0.000034712 -0.000001804 + 4 C : 0.000167168 -0.000147324 0.000011739 + 5 C : 0.000032497 -0.000009264 0.000000971 + 6 C : -0.000023106 0.000324161 -0.000023829 + 7 C : -0.000164645 0.000385410 -0.000028960 + 8 C : -0.000290491 0.000147029 -0.000011891 + 9 C : -0.000295388 -0.000136145 0.000008932 + 10 O : -0.000288413 -0.000268257 0.000018621 + 11 C : -0.000129855 -0.000263196 0.000019069 + 12 O : 0.000189490 -0.000199184 0.000015802 + 13 H : 0.000029583 0.000003065 -0.000000163 + 14 H : 0.000092139 0.000060991 -0.000004462 + 15 H : 0.000054539 -0.000083692 0.000006577 + 16 H : 0.000015663 0.000133729 -0.000009712 + 17 H : -0.000035454 0.000116201 -0.000008691 + 18 H : -0.000107559 0.000042083 -0.000003513 + 19 H : -0.000070313 -0.000054729 0.000003725 + 20 H : -0.000018495 -0.000137419 0.000010129 + +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 ... 0.0011001770 +RMS gradient ... 0.0001420322 +MAX gradient ... 0.0003854100 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000027724 0.000096809 -0.000031348 + 2 C : -0.000140191 -0.000117541 0.000011104 + 3 C : 0.000063808 -0.000021891 0.000026942 + 4 C : 0.000152213 0.000082226 -0.000012548 + 5 C : -0.000089186 0.000004935 0.000000848 + 6 C : 0.000019292 -0.000074678 -0.000002451 + 7 C : -0.000069015 0.000037538 -0.000013082 + 8 C : 0.000055440 -0.000072372 0.000017419 + 9 C : 0.000004374 0.000062344 -0.000019756 + 10 O : -0.000081626 -0.000003198 0.000033134 + 11 C : 0.000097845 0.000024616 -0.000000941 + 12 O : 0.000030164 0.000036884 -0.000017135 + 13 H : -0.000019857 -0.000052147 0.000023946 + 14 H : -0.000041230 -0.000015723 0.000000496 + 15 H : -0.000045818 -0.000007107 0.000011059 + 16 H : 0.000001625 -0.000006790 0.000002068 + 17 H : 0.000026796 0.000004013 0.000003147 + 18 H : 0.000002866 0.000010174 -0.000020284 + 19 H : 0.000054093 0.000019403 -0.000020893 + 20 H : -0.000049317 -0.000007496 0.000008274 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000678406 -0.0001258481 -0.0004639926 + +Norm of the Cartesian gradient ... 0.0003864015 +RMS gradient ... 0.0000498842 +MAX gradient ... 0.0001522127 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.902 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.041 sec ( 4.5%) +RI-J Coulomb gradient .... 0.217 sec ( 24.0%) +XC gradient .... 0.602 sec ( 66.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391417474 Eh +Current gradient norm .... 0.000386401 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 .... 0.999993006 +Lowest eigenvalues of augmented Hessian: + -0.000000377 0.009067560 0.015083386 0.019038723 0.022806337 +Length of the computed step .... 0.003740147 +The final length of the internal step .... 0.003740147 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003964547 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006669042 RMS(Int)= 1.3319617094 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000188 +Previously predicted energy change .... -0.000002840 +Actually observed energy change .... -0.000003234 +Ratio of predicted to observed change .... 1.138981986 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000032344 0.0000050000 YES + RMS gradient 0.0000298610 0.0001000000 YES + MAX gradient 0.0001089561 0.0003000000 YES + RMS step 0.0003964547 0.0020000000 YES + MAX step 0.0023825992 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.14 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,O 0) 1.3626 0.000043 -0.0001 1.3625 + 2. B(C 2,C 1) 1.4782 -0.000082 0.0001 1.4783 + 3. B(C 3,C 2) 1.3569 -0.000092 0.0001 1.3570 + 4. B(C 4,C 3) 1.4615 0.000018 -0.0000 1.4615 + 5. B(C 5,C 4) 1.4156 -0.000057 0.0001 1.4157 + 6. B(C 6,C 5) 1.3993 0.000016 -0.0000 1.3993 + 7. B(C 7,C 6) 1.4022 -0.000021 0.0000 1.4022 + 8. B(C 8,C 7) 1.4093 -0.000061 0.0001 1.4093 + 9. B(O 9,C 8) 1.3598 0.000013 -0.0000 1.3598 + 10. B(C 10,C 8) 1.4061 0.000003 -0.0000 1.4061 + 11. B(C 10,C 4) 1.4142 -0.000053 0.0001 1.4143 + 12. B(O 11,C 1) 1.2221 -0.000038 0.0000 1.2222 + 13. B(H 12,O 0) 0.9816 0.000010 -0.0000 0.9815 + 14. B(H 13,C 2) 1.1002 -0.000014 0.0000 1.1003 + 15. B(H 14,C 3) 1.1048 0.000001 -0.0000 1.1048 + 16. B(H 15,C 5) 1.0990 -0.000005 0.0000 1.0990 + 17. B(H 16,C 6) 1.1006 -0.000004 0.0000 1.1006 + 18. B(H 17,C 7) 1.0995 0.000001 -0.0000 1.0995 + 19. B(H 18,O 9) 0.9753 0.000005 -0.0000 0.9753 + 20. B(H 19,C 10) 1.1031 -0.000001 0.0000 1.1031 + 21. A(C 1,O 0,H 12) 105.05 -0.000093 0.02 105.07 + 22. A(C 2,C 1,O 11) 126.17 0.000061 -0.01 126.16 + 23. A(O 0,C 1,O 11) 122.43 -0.000027 0.00 122.43 + 24. A(O 0,C 1,C 2) 111.40 -0.000034 0.01 111.41 + 25. A(C 3,C 2,H 13) 122.98 -0.000036 0.01 122.99 + 26. A(C 1,C 2,H 13) 117.14 0.000052 -0.01 117.13 + 27. A(C 1,C 2,C 3) 119.89 -0.000016 0.00 119.89 + 28. A(C 2,C 3,C 4) 127.80 0.000014 -0.00 127.80 + 29. A(C 2,C 3,H 14) 115.68 0.000039 -0.01 115.67 + 30. A(C 4,C 3,H 14) 116.52 -0.000053 0.01 116.53 + 31. A(C 5,C 4,C 10) 118.67 0.000001 -0.00 118.67 + 32. A(C 3,C 4,C 10) 118.22 0.000020 -0.00 118.22 + 33. A(C 3,C 4,C 5) 123.11 -0.000021 0.00 123.11 + 34. A(C 4,C 5,C 6) 119.97 0.000023 -0.00 119.97 + 35. A(C 6,C 5,H 15) 119.93 -0.000007 0.00 119.93 + 36. A(C 4,C 5,H 15) 120.09 -0.000016 0.00 120.10 + 37. A(C 7,C 6,H 16) 119.20 0.000041 -0.01 119.19 + 38. A(C 5,C 6,C 7) 121.12 -0.000034 0.01 121.13 + 39. A(C 5,C 6,H 16) 119.68 -0.000007 0.00 119.68 + 40. A(C 6,C 7,C 8) 119.59 0.000007 -0.00 119.58 + 41. A(C 8,C 7,H 17) 118.79 0.000003 -0.00 118.79 + 42. A(C 6,C 7,H 17) 121.62 -0.000011 0.00 121.63 + 43. A(O 9,C 8,C 10) 122.74 -0.000037 0.01 122.75 + 44. A(C 7,C 8,C 10) 119.47 0.000015 -0.00 119.47 + 45. A(C 7,C 8,O 9) 117.79 0.000022 -0.00 117.78 + 46. A(C 8,O 9,H 18) 108.62 -0.000109 0.03 108.64 + 47. A(C 8,C 10,H 19) 119.71 -0.000044 0.01 119.72 + 48. A(C 4,C 10,H 19) 119.12 0.000056 -0.01 119.10 + 49. A(C 4,C 10,C 8) 121.17 -0.000012 0.00 121.17 + 50. D(O 11,C 1,O 0,H 12) -0.04 -0.000020 0.01 -0.03 + 51. D(C 2,C 1,O 0,H 12) 179.96 -0.000013 0.01 179.97 + 52. D(H 13,C 2,C 1,O 0) -0.02 0.000005 -0.03 -0.05 + 53. D(C 3,C 2,C 1,O 0) 179.95 -0.000006 -0.00 179.95 + 54. D(C 3,C 2,C 1,O 11) -0.04 0.000001 -0.00 -0.04 + 55. D(H 13,C 2,C 1,O 11) 179.98 0.000012 -0.03 179.95 + 56. D(C 4,C 3,C 2,C 1) -179.99 0.000022 -0.04 -180.03 + 57. D(H 14,C 3,C 2,C 1) 0.02 0.000018 -0.03 -0.01 + 58. D(H 14,C 3,C 2,H 13) 180.00 0.000006 -0.00 179.99 + 59. D(C 4,C 3,C 2,H 13) -0.02 0.000010 -0.01 -0.03 + 60. D(C 10,C 4,C 3,H 14) -0.14 0.000002 -0.01 -0.15 + 61. D(C 5,C 4,C 3,H 14) 179.84 0.000006 -0.02 179.83 + 62. D(C 5,C 4,C 3,C 2) -0.14 0.000002 -0.01 -0.15 + 63. D(C 10,C 4,C 3,C 2) 179.87 -0.000002 0.00 179.87 + 64. D(C 6,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98 + 65. D(H 15,C 5,C 4,C 10) 179.97 -0.000001 0.00 179.98 + 66. D(H 15,C 5,C 4,C 3) -0.01 -0.000006 0.01 0.00 + 67. D(C 6,C 5,C 4,C 10) -0.01 -0.000002 0.01 -0.00 + 68. D(H 16,C 6,C 5,H 15) 0.02 -0.000001 0.00 0.02 + 69. D(H 16,C 6,C 5,C 4) -180.00 -0.000001 -0.00 -180.00 + 70. D(C 7,C 6,C 5,H 15) -179.98 -0.000000 0.00 -179.98 + 71. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 0.00 + 72. D(H 17,C 7,C 6,H 16) 0.02 0.000008 -0.02 0.00 + 73. D(H 17,C 7,C 6,C 5) -179.97 0.000007 -0.02 -180.00 + 74. D(C 8,C 7,C 6,H 16) 180.00 0.000002 -0.01 179.99 + 75. D(C 8,C 7,C 6,C 5) -0.00 0.000001 -0.01 -0.01 + 76. D(C 10,C 8,C 7,H 17) 179.99 -0.000007 0.02 180.01 + 77. D(C 10,C 8,C 7,C 6) 0.02 -0.000001 0.01 0.02 + 78. D(O 9,C 8,C 7,H 17) -0.02 -0.000009 0.03 0.01 + 79. D(O 9,C 8,C 7,C 6) -180.00 -0.000003 0.02 -179.98 + 80. D(H 18,O 9,C 8,C 7) 179.84 -0.000017 0.12 179.96 + 81. D(H 18,O 9,C 8,C 10) -0.18 -0.000019 0.14 -0.04 + 82. D(H 19,C 10,C 8,O 9) -0.03 0.000000 -0.00 -0.03 + 83. D(C 4,C 10,C 8,O 9) 179.99 0.000002 -0.01 179.97 + 84. D(C 4,C 10,C 8,C 7) -0.03 0.000000 0.00 -0.03 + 85. D(H 19,C 10,C 4,C 5) -179.96 0.000003 -0.02 -179.98 + 86. D(H 19,C 10,C 4,C 3) 0.02 0.000007 -0.02 -0.00 + 87. D(H 19,C 10,C 8,C 7) 179.96 -0.000002 0.01 179.97 + 88. D(C 8,C 10,C 4,C 5) 0.02 0.000002 -0.01 0.01 + 89. D(C 8,C 10,C 4,C 3) -179.99 0.000006 -0.01 -180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.977 %) +Internal coordinates : 0.000 s ( 1.442 %) +B/P matrices and projection : 0.001 s (37.628 %) +Hessian update/contruction : 0.000 s (12.465 %) +Making the step : 0.001 s (28.837 %) +Converting the step to Cartesian: 0.000 s ( 2.884 %) +Storing new data : 0.000 s ( 1.163 %) +Checking convergence : 0.000 s ( 1.349 %) +Final printing : 0.000 s (13.209 %) +Total time : 0.002 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 4.579374 0.385663 -0.048745 + C 3.544755 -0.498489 0.016542 + C 2.239493 0.193213 -0.040537 + C 1.090098 -0.526312 0.010773 + C -0.282443 -0.025993 -0.031257 + C -0.601400 1.349489 -0.133565 + C -1.939905 1.755993 -0.168112 + C -2.983250 0.821444 -0.102963 + C -2.682165 -0.551593 -0.001128 + O -3.722041 -1.425720 0.059106 + C -1.338534 -0.964391 0.034165 + O 3.718244 -1.704662 0.110051 + H 5.389833 -0.166187 -0.003387 + H 2.256300 1.290166 -0.124288 + H 1.214014 -1.620948 0.094671 + H 0.200834 2.098839 -0.185567 + H -2.182420 2.826602 -0.247704 + H -4.037675 1.131754 -0.129482 + H -3.364965 -2.330855 0.126202 + H -1.098149 -2.038012 0.114320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.653762 0.728797 -0.092115 + 1 C 6.0000 0 12.011 6.698617 -0.942008 0.031260 + 2 C 6.0000 0 12.011 4.232028 0.365121 -0.076604 + 3 C 6.0000 0 12.011 2.059986 -0.994585 0.020359 + 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 + 5 C 6.0000 0 12.011 -1.136481 2.550166 -0.252402 + 6 C 6.0000 0 12.011 -3.665889 3.318345 -0.317686 + 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 + 8 C 6.0000 0 12.011 -5.068556 -1.042360 -0.002132 + 9 O 8.0000 0 15.999 -7.033639 -2.694220 0.111694 + 10 C 6.0000 0 12.011 -2.529462 -1.822435 0.064563 + 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 + 12 H 1.0000 0 1.008 10.185309 -0.314048 -0.006401 + 13 H 1.0000 0 1.008 4.263790 2.438060 -0.234870 + 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 + 15 H 1.0000 0 1.008 0.379521 3.966232 -0.350671 + 16 H 1.0000 0 1.008 -4.124177 5.341504 -0.468093 + 17 H 1.0000 0 1.008 -7.630101 2.138705 -0.244686 + 18 H 1.0000 0 1.008 -6.358863 -4.404679 0.238486 + 19 H 1.0000 0 1.008 -2.075200 -3.851285 0.216033 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362505843770 0.00000000 0.00000000 + C 2 1 0 1.478317181348 111.40646748 0.00000000 + C 3 2 1 1.357003402630 119.88778671 179.95398231 + C 4 3 2 1.461489758218 127.79622906 179.96862179 + C 5 4 3 1.415681191600 123.11235632 359.84878721 + C 6 5 4 1.399297870519 119.97055293 180.02159930 + C 7 6 5 1.402210724090 121.12999029 0.00000000 + C 8 7 6 1.409344765046 119.58472313 0.00000000 + O 9 8 7 1.359804752530 117.78146141 180.02324771 + C 9 8 7 1.406055289521 119.47121746 0.02323475 + O 2 1 3 1.222168030608 122.43200421 179.99689484 + H 1 2 3 0.981549577172 105.06654953 179.97139869 + H 3 2 1 1.100273191082 117.12528008 359.95063693 + H 4 3 2 1.104817886097 115.67178752 0.00000000 + H 6 5 4 1.099003434660 120.09534260 0.00000000 + H 7 6 5 1.100615015247 119.67919029 179.99880384 + H 8 7 6 1.099458577933 121.62562560 180.00208965 + H 10 9 8 0.975333666133 108.64129861 179.96119198 + H 11 9 8 1.103119520643 119.72239938 179.96966303 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.574762900592 0.00000000 0.00000000 + C 2 1 0 2.793614611819 111.40646748 0.00000000 + C 3 2 1 2.564364793770 119.88778671 179.95398231 + C 4 3 2 2.761815390563 127.79622906 179.96862179 + C 5 4 3 2.675249745068 123.11235632 359.84878721 + C 6 5 4 2.644289755059 119.97055293 180.02159930 + C 7 6 5 2.649794250577 121.12999029 0.00000000 + C 8 7 6 2.663275634212 119.58472313 0.00000000 + O 9 8 7 2.569658577886 117.78146141 180.02324771 + C 9 8 7 2.657059426346 119.47121746 0.02323475 + O 2 1 3 2.309562867482 122.43200421 179.99689484 + H 1 2 3 1.854859887722 105.06654953 179.97139869 + H 3 2 1 2.079215003640 117.12528008 359.95063693 + H 4 3 2 2.087803232581 115.67178752 0.00000000 + H 6 5 4 2.076815511747 120.09534260 0.00000000 + H 7 6 5 2.079860957699 119.67919029 179.99880384 + H 8 7 6 2.077675607884 121.62562560 180.00208965 + H 10 9 8 1.843113518184 108.64129861 179.96119198 + H 11 9 8 2.084593786997 119.72239938 179.96966303 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3824 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1143 shell pairs + la=1 lb=0: 1394 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 301 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905176910499 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.794e-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 ... 98032 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4902 +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: 25.9 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 .... 676 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 208 + Nuclear Repulsion ENuc .... 614.9051769105 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: 11.5 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 -572.3703728188920650 0.00e+00 4.86e-05 8.10e-04 2.81e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 2 -572.3703737748492131 -9.56e-07 1.80e-05 1.81e-04 2.54e-05 0.2 + 3 -572.3703738255264852 -5.07e-08 1.27e-05 1.34e-04 2.92e-05 0.2 + 4 -572.3703737964067386 2.91e-08 1.04e-05 9.83e-05 4.60e-05 0.2 + 5 -572.3703738413730662 -4.50e-08 5.37e-06 5.17e-05 7.37e-06 0.2 + 6 -572.3703738345714100 6.80e-09 3.67e-06 3.37e-05 1.37e-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 : -572.37037384148493 Eh -15574.98969 eV + +Components: +Nuclear Repulsion : 614.90517691049922 Eh 16732.42052 eV +Electronic Energy : -1187.27555075198416 Eh -32307.41021 eV +One Electron Energy: -1998.45006098303679 Eh -54380.59082 eV +Two Electron Energy: 811.17451023105252 Eh 22073.18060 eV + +Virial components: +Potential Energy : -1139.43547099669058 Eh -31005.61546 eV +Kinetic Energy : 567.06509715520554 Eh 15430.62577 eV +Virial Ratio : 2.00935567488264 + +DFT components: +N(Alpha) : 43.000012944674 electrons +N(Beta) : 43.000012944674 electrons +N(Total) : 86.000025889348 electrons +E(X) : -73.858252774302 Eh +E(C) : -2.892849329942 Eh +E(XC) : -76.751102104244 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.8017e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3656e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6671e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.9612e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3717e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8391e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.801064 -511.6030 + 1 2.0000 -18.798350 -511.5291 + 2 2.0000 -18.737731 -509.8796 + 3 2.0000 -10.011314 -272.4217 + 4 2.0000 -9.969770 -271.2912 + 5 2.0000 -9.923788 -270.0400 + 6 2.0000 -9.923240 -270.0251 + 7 2.0000 -9.914428 -269.7853 + 8 2.0000 -9.914194 -269.7789 + 9 2.0000 -9.911623 -269.7090 + 10 2.0000 -9.909473 -269.6505 + 11 2.0000 -9.908040 -269.6115 + 12 2.0000 -0.993078 -27.0230 + 13 2.0000 -0.974118 -26.5071 + 14 2.0000 -0.903500 -24.5855 + 15 2.0000 -0.782304 -21.2876 + 16 2.0000 -0.725743 -19.7485 + 17 2.0000 -0.678253 -18.4562 + 18 2.0000 -0.668834 -18.1999 + 19 2.0000 -0.604109 -16.4387 + 20 2.0000 -0.569852 -15.5064 + 21 2.0000 -0.546910 -14.8822 + 22 2.0000 -0.513035 -13.9604 + 23 2.0000 -0.469140 -12.7659 + 24 2.0000 -0.468189 -12.7401 + 25 2.0000 -0.441514 -12.0142 + 26 2.0000 -0.422132 -11.4868 + 27 2.0000 -0.410294 -11.1647 + 28 2.0000 -0.394918 -10.7463 + 29 2.0000 -0.392242 -10.6735 + 30 2.0000 -0.382898 -10.4192 + 31 2.0000 -0.375630 -10.2214 + 32 2.0000 -0.357011 -9.7148 + 33 2.0000 -0.347237 -9.4488 + 34 2.0000 -0.333170 -9.0660 + 35 2.0000 -0.321561 -8.7501 + 36 2.0000 -0.319139 -8.6842 + 37 2.0000 -0.306949 -8.3525 + 38 2.0000 -0.276295 -7.5184 + 39 2.0000 -0.265293 -7.2190 + 40 2.0000 -0.225737 -6.1426 + 41 2.0000 -0.224387 -6.1059 + 42 2.0000 -0.204724 -5.5708 + 43 0.0000 -0.100203 -2.7267 + 44 0.0000 -0.041163 -1.1201 + 45 0.0000 -0.016041 -0.4365 + 46 0.0000 0.014515 0.3950 + 47 0.0000 0.037497 1.0203 + 48 0.0000 0.041616 1.1324 + 49 0.0000 0.047910 1.3037 + 50 0.0000 0.050127 1.3640 + 51 0.0000 0.079200 2.1551 + 52 0.0000 0.106975 2.9109 + 53 0.0000 0.111118 3.0237 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.156605 + 1 C : 0.116159 + 2 C : -0.068308 + 3 C : 0.026451 + 4 C : 0.064702 + 5 C : -0.006714 + 6 C : 0.009074 + 7 C : -0.018590 + 8 C : 0.133894 + 9 O : -0.156160 + 10 C : -0.084089 + 11 O : -0.202063 + 12 H : 0.171842 + 13 H : 0.019703 + 14 H : 0.013983 + 15 H : -0.012900 + 16 H : 0.001416 + 17 H : -0.002338 + 18 H : 0.177248 + 19 H : -0.026703 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.690743 s : 3.690743 + pz : 1.753528 p : 4.452987 + px : 1.174207 + py : 1.525252 + dz2 : 0.001843 d : 0.012875 + dxz : 0.000736 + dyz : 0.002088 + dx2y2 : 0.001802 + dxy : 0.006406 + + 1 C s : 3.028126 s : 3.028126 + pz : 0.869759 p : 2.728745 + px : 0.941973 + py : 0.917013 + dz2 : 0.007254 d : 0.126971 + dxz : 0.011083 + dyz : 0.025317 + dx2y2 : 0.029311 + dxy : 0.054005 + + 2 C s : 3.215321 s : 3.215321 + pz : 1.029179 p : 2.825835 + px : 0.910843 + py : 0.885814 + dz2 : 0.002225 d : 0.027152 + dxz : 0.003911 + dyz : 0.002196 + dx2y2 : 0.010164 + dxy : 0.008655 + + 3 C s : 3.241489 s : 3.241489 + pz : 0.909482 p : 2.700417 + px : 0.899503 + py : 0.891432 + dz2 : 0.002080 d : 0.031644 + dxz : 0.007486 + dyz : 0.001777 + dx2y2 : 0.011736 + dxy : 0.008565 + + 4 C s : 3.043873 s : 3.043873 + pz : 0.980364 p : 2.851447 + px : 0.928726 + py : 0.942357 + dz2 : 0.002792 d : 0.039978 + dxz : 0.005754 + dyz : 0.006950 + dx2y2 : 0.011608 + dxy : 0.012873 + + 5 C s : 3.213105 s : 3.213105 + pz : 1.007776 p : 2.763140 + px : 0.840470 + py : 0.914895 + dz2 : 0.002265 d : 0.030469 + dxz : 0.004011 + dyz : 0.003936 + dx2y2 : 0.009160 + dxy : 0.011096 + + 6 C s : 3.176102 s : 3.176102 + pz : 0.975936 p : 2.782354 + px : 0.948005 + py : 0.858413 + dz2 : 0.002185 d : 0.032470 + dxz : 0.006944 + dyz : 0.002410 + dx2y2 : 0.011113 + dxy : 0.009818 + + 7 C s : 3.242453 s : 3.242453 + pz : 1.021500 p : 2.747049 + px : 0.781474 + py : 0.944074 + dz2 : 0.002316 d : 0.029088 + dxz : 0.002687 + dyz : 0.005258 + dx2y2 : 0.011222 + dxy : 0.007605 + + 8 C s : 2.974923 s : 2.974923 + pz : 0.979620 p : 2.818460 + px : 0.882797 + py : 0.956043 + dz2 : 0.005143 d : 0.072723 + dxz : 0.012879 + dyz : 0.011012 + dx2y2 : 0.020259 + dxy : 0.023430 + + 9 O s : 3.679979 s : 3.679979 + pz : 1.794283 p : 4.462585 + px : 1.513870 + py : 1.154432 + dz2 : 0.001977 d : 0.013596 + dxz : 0.002447 + dyz : 0.000714 + dx2y2 : 0.003239 + dxy : 0.005220 + + 10 C s : 3.279446 s : 3.279446 + pz : 1.062186 p : 2.775868 + px : 0.922270 + py : 0.791411 + dz2 : 0.002414 d : 0.028776 + dxz : 0.005868 + dyz : 0.002080 + dx2y2 : 0.010637 + dxy : 0.007777 + + 11 O s : 3.734778 s : 3.734778 + pz : 1.411179 p : 4.450170 + px : 1.718322 + py : 1.320669 + dz2 : 0.001944 d : 0.017116 + dxz : 0.000150 + dyz : 0.005245 + dx2y2 : 0.005727 + dxy : 0.004049 + + 12 H s : 0.762749 s : 0.762749 + pz : 0.015916 p : 0.065409 + px : 0.029408 + py : 0.020085 + + 13 H s : 0.957676 s : 0.957676 + pz : 0.004861 p : 0.022621 + px : 0.003548 + py : 0.014212 + + 14 H s : 0.963042 s : 0.963042 + pz : 0.004166 p : 0.022975 + px : 0.004295 + py : 0.014514 + + 15 H s : 0.990150 s : 0.990150 + pz : 0.005234 p : 0.022750 + px : 0.009124 + py : 0.008392 + + 16 H s : 0.976183 s : 0.976183 + pz : 0.004812 p : 0.022402 + px : 0.004079 + py : 0.013511 + + 17 H s : 0.979784 s : 0.979784 + pz : 0.005018 p : 0.022553 + px : 0.013374 + py : 0.004161 + + 18 H s : 0.754257 s : 0.754257 + pz : 0.018158 p : 0.068495 + px : 0.016777 + py : 0.033560 + + 19 H s : 1.003944 s : 1.003944 + pz : 0.005546 p : 0.022759 + px : 0.004054 + py : 0.013159 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.034118 + 1 C : 0.046180 + 2 C : -0.075343 + 3 C : 0.028430 + 4 C : -0.028059 + 5 C : -0.033415 + 6 C : -0.017558 + 7 C : -0.045929 + 8 C : 0.035652 + 9 O : -0.029531 + 10 C : -0.067318 + 11 O : -0.179591 + 12 H : 0.093128 + 13 H : 0.034216 + 14 H : 0.039949 + 15 H : 0.031462 + 16 H : 0.036607 + 17 H : 0.038705 + 18 H : 0.097171 + 19 H : 0.029362 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.450615 s : 3.450615 + pz : 1.715223 p : 4.557586 + px : 1.247787 + py : 1.594577 + dz2 : 0.004413 d : 0.025916 + dxz : 0.001503 + dyz : 0.002034 + dx2y2 : 0.003397 + dxy : 0.014569 + + 1 C s : 2.849369 s : 2.849369 + pz : 0.852968 p : 2.822576 + px : 0.960970 + py : 1.008637 + dz2 : 0.016680 d : 0.281876 + dxz : 0.020362 + dyz : 0.049313 + dx2y2 : 0.067737 + dxy : 0.127785 + + 2 C s : 2.890835 s : 2.890835 + pz : 1.006951 p : 3.105009 + px : 1.046607 + py : 1.051451 + dz2 : 0.006535 d : 0.079499 + dxz : 0.008645 + dyz : 0.004010 + dx2y2 : 0.031443 + dxy : 0.028866 + + 3 C s : 2.878101 s : 2.878101 + pz : 0.896383 p : 3.007016 + px : 1.046666 + py : 1.063966 + dz2 : 0.005605 d : 0.086453 + dxz : 0.015462 + dyz : 0.003496 + dx2y2 : 0.035789 + dxy : 0.026101 + + 4 C s : 2.851129 s : 2.851129 + pz : 0.965244 p : 3.069559 + px : 1.034071 + py : 1.070244 + dz2 : 0.007212 d : 0.107370 + dxz : 0.011237 + dyz : 0.014844 + dx2y2 : 0.034917 + dxy : 0.039161 + + 5 C s : 2.866379 s : 2.866379 + pz : 0.996064 p : 3.083135 + px : 1.046948 + py : 1.040123 + dz2 : 0.005804 d : 0.083902 + dxz : 0.008041 + dyz : 0.008002 + dx2y2 : 0.028910 + dxy : 0.033145 + + 6 C s : 2.868006 s : 2.868006 + pz : 0.957878 p : 3.061497 + px : 1.064342 + py : 1.039277 + dz2 : 0.005661 d : 0.088055 + dxz : 0.015166 + dyz : 0.004343 + dx2y2 : 0.032909 + dxy : 0.029975 + + 7 C s : 2.873550 s : 2.873550 + pz : 1.003567 p : 3.090949 + px : 1.043120 + py : 1.044263 + dz2 : 0.006058 d : 0.081430 + dxz : 0.004832 + dyz : 0.011202 + dx2y2 : 0.033589 + dxy : 0.025747 + + 8 C s : 2.846449 s : 2.846449 + pz : 0.963589 p : 2.949522 + px : 0.983284 + py : 1.002649 + dz2 : 0.011170 d : 0.168377 + dxz : 0.026031 + dyz : 0.021807 + dx2y2 : 0.051922 + dxy : 0.057448 + + 9 O s : 3.426003 s : 3.426003 + pz : 1.762722 p : 4.576849 + px : 1.565783 + py : 1.248345 + dz2 : 0.004014 d : 0.026679 + dxz : 0.002815 + dyz : 0.001384 + dx2y2 : 0.006972 + dxy : 0.011494 + + 10 C s : 2.873537 s : 2.873537 + pz : 1.038540 p : 3.112003 + px : 1.041950 + py : 1.031513 + dz2 : 0.006215 d : 0.081778 + dxz : 0.012247 + dyz : 0.003750 + dx2y2 : 0.033209 + dxy : 0.026356 + + 11 O s : 3.557066 s : 3.557066 + pz : 1.411438 p : 4.592417 + px : 1.725901 + py : 1.455079 + dz2 : 0.004232 d : 0.030108 + dxz : 0.000187 + dyz : 0.006791 + dx2y2 : 0.012330 + dxy : 0.006567 + + 12 H s : 0.737080 s : 0.737080 + pz : 0.042492 p : 0.169792 + px : 0.070708 + py : 0.056593 + + 13 H s : 0.895685 s : 0.895685 + pz : 0.015003 p : 0.070100 + px : 0.011502 + py : 0.043595 + + 14 H s : 0.891494 s : 0.891494 + pz : 0.012006 p : 0.068557 + px : 0.012062 + py : 0.044489 + + 15 H s : 0.900286 s : 0.900286 + pz : 0.014998 p : 0.068252 + px : 0.027811 + py : 0.025443 + + 16 H s : 0.897611 s : 0.897611 + pz : 0.013615 p : 0.065782 + px : 0.012264 + py : 0.039903 + + 17 H s : 0.892806 s : 0.892806 + pz : 0.015038 p : 0.068489 + px : 0.040122 + py : 0.013330 + + 18 H s : 0.730849 s : 0.730849 + pz : 0.046560 p : 0.171980 + px : 0.045105 + py : 0.080315 + + 19 H s : 0.902080 s : 0.902080 + pz : 0.016350 p : 0.068558 + px : 0.012570 + py : 0.039638 + + + + ***************************** + * 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 O 8.1566 8.0000 -0.1566 2.2872 2.2872 0.0000 + 1 C 5.8838 6.0000 0.1162 4.3622 4.3622 0.0000 + 2 C 6.0683 6.0000 -0.0683 3.7309 3.7309 -0.0000 + 3 C 5.9735 6.0000 0.0265 3.8446 3.8446 -0.0000 + 4 C 5.9353 6.0000 0.0647 3.8708 3.8708 0.0000 + 5 C 6.0067 6.0000 -0.0067 3.8055 3.8055 -0.0000 + 6 C 5.9909 6.0000 0.0091 3.8361 3.8361 0.0000 + 7 C 6.0186 6.0000 -0.0186 3.8252 3.8252 0.0000 + 8 C 5.8661 6.0000 0.1339 4.0004 4.0004 0.0000 + 9 O 8.1562 8.0000 -0.1562 2.2952 2.2952 0.0000 + 10 C 6.0841 6.0000 -0.0841 3.7355 3.7355 0.0000 + 11 O 8.2021 8.0000 -0.2021 2.3155 2.3155 0.0000 + 12 H 0.8282 1.0000 0.1718 1.0423 1.0423 0.0000 + 13 H 0.9803 1.0000 0.0197 1.0016 1.0016 -0.0000 + 14 H 0.9860 1.0000 0.0140 1.0206 1.0206 -0.0000 + 15 H 1.0129 1.0000 -0.0129 0.9890 0.9890 -0.0000 + 16 H 0.9986 1.0000 0.0014 0.9793 0.9793 0.0000 + 17 H 1.0023 1.0000 -0.0023 0.9945 0.9945 0.0000 + 18 H 0.8228 1.0000 0.1772 1.0123 1.0123 0.0000 + 19 H 1.0267 1.0000 -0.0267 0.9991 0.9991 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2316 B( 0-O , 12-H ) : 0.9441 B( 1-C , 2-C ) : 0.9857 +B( 1-C , 11-O ) : 2.0635 B( 2-C , 3-C ) : 1.7091 B( 2-C , 13-H ) : 0.9414 +B( 3-C , 4-C ) : 1.0874 B( 3-C , 14-H ) : 0.9519 B( 4-C , 5-C ) : 1.3346 +B( 4-C , 10-C ) : 1.3151 B( 5-C , 6-C ) : 1.3832 B( 5-C , 15-H ) : 0.9715 +B( 6-C , 7-C ) : 1.3633 B( 6-C , 16-H ) : 0.9711 B( 7-C , 8-C ) : 1.3413 +B( 7-C , 17-H ) : 0.9784 B( 8-C , 9-O ) : 1.2177 B( 8-C , 10-C ) : 1.2857 +B( 9-O , 18-H ) : 0.9593 B( 10-C , 19-H ) : 0.9698 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.003 sec +Sum of individual times .... 1.728 sec ( 86.3%) + +SCF preparation .... 0.503 sec ( 25.1%) +Fock matrix formation .... 1.067 sec ( 53.3%) + Startup .... 0.004 sec ( 0.4% of F) + Split-RI-J .... 0.475 sec ( 44.5% of F) + XC integration .... 0.779 sec ( 73.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.190 sec ( 24.3% of XC) + Density eval. .... 0.123 sec ( 15.8% of XC) + XC-Functional eval. .... 0.030 sec ( 3.8% of XC) + XC-Potential eval. .... 0.138 sec ( 17.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.012 sec ( 0.6%) +Total Energy calculation .... 0.006 sec ( 0.3%) +Population analysis .... 0.048 sec ( 2.4%) +Orbital Transformation .... 0.014 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.020 sec ( 1.0%) +SOSCF solution .... 0.058 sec ( 2.9%) +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021043868 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391417709607 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 20 +Number of basis functions ... 208 +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 ... 0.415528 -0.276903 -0.039475 + +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 : -572.3703738414849340 Eh +Basis : AO + X Y Z +Electronic contribution: 2.726238191 -2.072981023 0.162592859 +Nuclear contribution : -3.114370312 2.183385096 -0.173784975 + ----------------------------------------- +Total Dipole Moment : -0.388132120 0.110404073 -0.011192115 + ----------------------------------------- +Magnitude (a.u.) : 0.403684116 +Magnitude (Debye) : 1.026083479 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087399 0.012642 0.011044 +Rotational constants in MHz : 2620.151014 378.992516 331.100615 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.392903 0.092657 -0.001673 +x,y,z [Debye]: -0.998680 0.235515 -0.004251 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 9.8 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 ... 62.675 sec (= 1.045 min) +Startup calculation ... 11.656 sec (= 0.194 min) 18.6 % +SCF iterations ... 35.328 sec (= 0.589 min) 56.4 % +Property calculations ... 0.970 sec (= 0.016 min) 1.5 % +SCF Gradient evaluation ... 14.691 sec (= 0.245 min) 23.4 % +Geometry relaxation ... 0.031 sec (= 0.001 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 283 msec diff --git a/Vanilla/m-Coumaricacid/orca_sscc.out b/Vanilla/m-Coumaricacid/orca_sscc.out new file mode 100644 index 0000000..3b05aeb --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_sscc.out @@ -0,0 +1,3038 @@ + + ***************** + * 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 Jul 16 12:05:33 2026 + * Host name: algochem-pc1 + * Process ID: 28429 + * Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid + *********************************** + + + +*************************************** +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) +--------------------------------- + O 4.579374 0.385663 -0.048745 + C 3.544755 -0.498489 0.016542 + C 2.239493 0.193213 -0.040537 + C 1.090098 -0.526312 0.010773 + C -0.282443 -0.025993 -0.031257 + C -0.601400 1.349489 -0.133565 + C -1.939905 1.755993 -0.168112 + C -2.983250 0.821444 -0.102963 + C -2.682165 -0.551593 -0.001128 + O -3.722041 -1.425720 0.059106 + C -1.338534 -0.964391 0.034165 + O 3.718244 -1.704662 0.110051 + H 5.389833 -0.166187 -0.003387 + H 2.256300 1.290166 -0.124288 + H 1.214014 -1.620948 0.094671 + H 0.200834 2.098839 -0.185567 + H -2.182420 2.826602 -0.247704 + H -4.037675 1.131754 -0.129482 + H -3.364965 -2.330855 0.126202 + H -1.098149 -2.038012 0.114320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115 + 1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260 + 2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604 + 3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358 + 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 + 5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401 + 6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686 + 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 + 8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132 + 9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694 + 10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562 + 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 + 12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401 + 13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870 + 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 + 15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671 + 16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093 + 17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686 + 18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487 + 19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.362506376731 0.00000000 0.00000000 + C 2 1 0 1.478316122380 111.40648627 0.00000000 + C 3 2 1 1.357003245298 119.88780528 179.95396692 + C 4 3 2 1.461490478704 127.79623059 179.96862322 + C 5 4 3 1.415680481972 123.11237907 359.84880773 + C 6 5 4 1.399297906898 119.97059905 180.02158909 + C 7 6 5 1.402210759703 121.12995993 0.00000000 + C 8 7 6 1.409344935713 119.58473044 0.00000000 + O 9 8 7 1.359804486778 117.78149935 180.02324558 + C 9 8 7 1.406055492793 119.47120655 0.02316444 + O 2 1 3 1.222168430345 122.43198805 179.99692690 + H 1 2 3 0.981549571517 105.06651930 179.97137296 + H 3 2 1 1.100273870206 117.12531607 359.95067339 + H 4 3 2 1.104817641946 115.67179124 0.00000000 + H 6 5 4 1.099003649339 120.09531939 0.00000000 + H 7 6 5 1.100614393223 119.67920357 179.99882191 + H 8 7 6 1.099457881906 121.62562736 180.00207329 + H 10 9 8 0.975333025800 108.64130012 179.96117695 + H 11 9 8 1.103119134043 119.72240170 179.96966938 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.574763907744 0.00000000 0.00000000 + C 2 1 0 2.793612610659 111.40648627 0.00000000 + C 3 2 1 2.564364496456 119.88780528 179.95396692 + C 4 3 2 2.761816752084 127.79623059 179.96862322 + C 5 4 3 2.675248404065 123.11237907 359.84880773 + C 6 5 4 2.644289823807 119.97059905 180.02158909 + C 7 6 5 2.649794317876 121.12995993 0.00000000 + C 8 7 6 2.663275956726 119.58473044 0.00000000 + O 9 8 7 2.569658075687 117.78149935 180.02324558 + C 9 8 7 2.657059810475 119.47120655 0.02316444 + O 2 1 3 2.309563622876 122.43198805 179.99692690 + H 1 2 3 1.854859877035 105.06651930 179.97137296 + H 3 2 1 2.079216287000 117.12531607 359.95067339 + H 4 3 2 2.087802771203 115.67179124 0.00000000 + H 6 5 4 2.076815917430 120.09531939 0.00000000 + H 7 6 5 2.079859782244 119.67920357 179.99882191 + H 8 7 6 2.077674292584 121.62562736 180.00207329 + H 10 9 8 1.843112308132 108.64130012 179.96117695 + H 11 9 8 2.084593056429 119.72240170 179.96966938 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11O basis set group => 1 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * 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 ... 20 +Number of basis functions ... 1364 +Number of shells ... 420 +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 ... 7004 + # of shells in Aux-J ... 1572 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7004 + # of shells in Aux-JK ... 1572 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7004 + # of shells in Aux-C ... 1572 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 420 + => 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 ... 88410 +Shell pairs after pre-screening ... 53752 +Total number of primitive shell pairs ... 168826 +Primitive shell pairs kept ... 80197 + la=0 lb=0: 7393 shell pairs + la=1 lb=0: 12373 shell pairs + la=1 lb=1: 5276 shell pairs + la=2 lb=0: 7560 shell pairs + la=2 lb=1: 6475 shell pairs + la=2 lb=2: 2009 shell pairs + la=3 lb=0: 3807 shell pairs + la=3 lb=1: 3292 shell pairs + la=3 lb=2: 1971 shell pairs + la=3 lb=3: 522 shell pairs + la=4 lb=0: 1159 shell pairs + la=4 lb=1: 957 shell pairs + la=4 lb=2: 602 shell pairs + la=4 lb=3: 305 shell pairs + la=4 lb=4: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 1364 fit in memory +:Max Core in MB = 4096.00 + MB in use = 73.69 + MB left = 4022.31 + MB needed = 28.41 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.734e-06 +Time for diagonalization ... 0.190 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.130 sec +Total time needed ... 0.332 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 ... 102800 +Total number of batches ... 1616 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5140 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 8.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 166.5 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 .... 7004 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1364 + Nuclear Repulsion ENuc .... 614.9051772208 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 = 85.998707479 + EX = -72.797221143 + EC = -2.868620063 + EX+EC = -75.665841206 +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 ( 1.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.5 sec +Maximum memory used throughout the entire GUESS-calculation: 136.2 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 -572.7444476436986633 0.00e+00 8.57e-04 4.66e-02 2.88e-01 0.700 7.4 +Warning: op=0 Small HOMO/LUMO gap ( 0.095) - skipping pre-diagonalization + Will do a full diagonalization + 2 -572.8980896765034458 -1.54e-01 5.62e-04 1.39e-02 8.33e-02 0.700 8.0 + ***Turning on AO-DIIS*** + 3 -572.9477599844525457 -4.97e-02 2.57e-04 7.70e-03 2.30e-02 0.700 7.6 + 4 -572.9783781920699539 -3.06e-02 4.33e-04 1.50e-02 1.07e-02 0.000 8.5 + 5 -573.0488649617117289 -7.05e-02 1.31e-04 3.30e-03 7.54e-03 0.000 7.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -573.0495360003020551 -6.71e-04 6.83e-05 1.86e-03 2.69e-03 7.4 + *** Restarting incremental Fock matrix formation *** + 7 -573.0495962555434062 -6.03e-05 6.58e-05 2.64e-03 4.83e-04 7.3 + 8 -573.0495594269979165 3.68e-05 1.88e-05 7.71e-04 1.23e-03 6.5 + 9 -573.0496079685550512 -4.85e-05 1.54e-05 5.10e-04 1.22e-04 6.8 + 10 -573.0496055334029961 2.44e-06 4.49e-06 1.53e-04 3.20e-04 5.6 + 11 -573.0496090412187868 -3.51e-06 5.96e-06 2.19e-04 7.36e-05 5.7 + 12 -573.0496089533386339 8.79e-08 2.45e-06 7.90e-05 1.13e-04 5.7 + 13 -573.0496092166439439 -2.63e-07 2.49e-06 8.17e-05 2.00e-05 5.5 + 14 -573.0496089320907913 2.85e-07 1.45e-06 4.41e-05 2.98e-05 5.5 + 15 -573.0496093667139803 -4.35e-07 1.41e-06 3.39e-05 6.62e-06 5.3 + 16 -573.0496096736743539 -3.07e-07 7.76e-07 2.44e-05 1.45e-05 5.2 + 17 -573.0496093889597660 2.85e-07 1.80e-06 4.30e-05 2.88e-06 4.9 + 18 -573.0496093024886477 8.65e-08 9.28e-07 2.15e-05 5.10e-06 5.3 + 19 -573.0496096183725285 -3.16e-07 2.17e-06 5.26e-05 1.06e-06 5.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -573.04960964173790 Eh -15593.47264 eV + +Components: +Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV +Electronic Energy : -1187.95478686258480 Eh -32325.89317 eV +One Electron Energy: -1999.13984833627683 Eh -54399.36088 eV +Two Electron Energy: 811.18506147369203 Eh 22073.46772 eV + +Virial components: +Potential Energy : -1143.47079386442783 Eh -31115.42218 eV +Kinetic Energy : 570.42118422269004 Eh 15521.94954 eV +Virial Ratio : 2.00460786782074 + +DFT components: +N(Alpha) : 43.000059435438 electrons +N(Beta) : 43.000059435438 electrons +N(Total) : 86.000118870876 electrons +E(X) : -73.971364158318 Eh +E(C) : -2.872049153611 Eh +E(XC) : -76.843413311929 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.1588e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.2611e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1721e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6917e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0589e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.5905e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.800773 -511.5950 + 1 2.0000 -18.798640 -511.5370 + 2 2.0000 -18.735557 -509.8204 + 3 2.0000 -10.009966 -272.3850 + 4 2.0000 -9.966916 -271.2136 + 5 2.0000 -9.922266 -269.9986 + 6 2.0000 -9.920004 -269.9370 + 7 2.0000 -9.910711 -269.6842 + 8 2.0000 -9.909551 -269.6526 + 9 2.0000 -9.908388 -269.6209 + 10 2.0000 -9.905645 -269.5463 + 11 2.0000 -9.903631 -269.4915 + 12 2.0000 -1.012941 -27.5635 + 13 2.0000 -0.994067 -27.0499 + 14 2.0000 -0.924738 -25.1634 + 15 2.0000 -0.794497 -21.6194 + 16 2.0000 -0.738626 -20.0990 + 17 2.0000 -0.690694 -18.7947 + 18 2.0000 -0.681528 -18.5453 + 19 2.0000 -0.615137 -16.7387 + 20 2.0000 -0.579517 -15.7695 + 21 2.0000 -0.557095 -15.1593 + 22 2.0000 -0.521058 -14.1787 + 23 2.0000 -0.478426 -13.0186 + 24 2.0000 -0.475711 -12.9447 + 25 2.0000 -0.450136 -12.2488 + 26 2.0000 -0.432908 -11.7800 + 27 2.0000 -0.423058 -11.5120 + 28 2.0000 -0.402133 -10.9426 + 29 2.0000 -0.401039 -10.9128 + 30 2.0000 -0.389472 -10.5981 + 31 2.0000 -0.383786 -10.4433 + 32 2.0000 -0.367341 -9.9959 + 33 2.0000 -0.356299 -9.6954 + 34 2.0000 -0.342901 -9.3308 + 35 2.0000 -0.329927 -8.9778 + 36 2.0000 -0.326388 -8.8815 + 37 2.0000 -0.313544 -8.5320 + 38 2.0000 -0.286740 -7.8026 + 39 2.0000 -0.275187 -7.4882 + 40 2.0000 -0.237102 -6.4519 + 41 2.0000 -0.231756 -6.3064 + 42 2.0000 -0.212789 -5.7903 + 43 0.0000 -0.109873 -2.9898 + 44 0.0000 -0.053366 -1.4522 + 45 0.0000 -0.028687 -0.7806 + 46 0.0000 -0.028421 -0.7734 + 47 0.0000 -0.012731 -0.3464 + 48 0.0000 -0.005034 -0.1370 + 49 0.0000 0.009927 0.2701 + 50 0.0000 0.015330 0.4172 + 51 0.0000 0.027868 0.7583 + 52 0.0000 0.029302 0.7974 + 53 0.0000 0.040789 1.1099 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.349172 + 1 C : 0.448454 + 2 C : -0.155125 + 3 C : -0.037139 + 4 C : 0.075463 + 5 C : -0.143162 + 6 C : -0.053288 + 7 C : -0.143644 + 8 C : 0.203957 + 9 O : -0.359428 + 10 C : -0.111110 + 11 O : -0.447543 + 12 H : 0.261052 + 13 H : 0.082437 + 14 H : 0.105710 + 15 H : 0.103749 + 16 H : 0.096795 + 17 H : 0.117944 + 18 H : 0.247123 + 19 H : 0.056927 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.786751 s : 3.786751 + pz : 1.732747 p : 4.525403 + px : 1.245628 + py : 1.547029 + dz2 : 0.004345 d : 0.034286 + dxz : 0.003723 + dyz : 0.005847 + dx2y2 : 0.005296 + dxy : 0.015076 + f0 : 0.000448 f : 0.002530 + f+1 : 0.000471 + f-1 : 0.000294 + f+2 : 0.000061 + f-2 : 0.000329 + f+3 : 0.000407 + f-3 : 0.000519 + g0 : 0.000012 g : 0.000202 + g+1 : 0.000010 + g-1 : 0.000016 + g+2 : 0.000004 + g-2 : 0.000027 + g+3 : 0.000005 + g-3 : 0.000020 + g+4 : 0.000054 + g-4 : 0.000054 + + 1 C s : 2.994903 s : 2.994903 + pz : 0.782273 p : 2.312644 + px : 0.787630 + py : 0.742741 + dz2 : 0.009014 d : 0.223021 + dxz : 0.031940 + dyz : 0.057277 + dx2y2 : 0.050887 + dxy : 0.073903 + f0 : 0.002338 f : 0.019396 + f+1 : 0.001031 + f-1 : 0.001546 + f+2 : 0.001955 + f-2 : 0.002556 + f+3 : 0.006591 + f-3 : 0.003379 + g0 : 0.000054 g : 0.001581 + g+1 : 0.000075 + g-1 : 0.000172 + g+2 : 0.000120 + g-2 : 0.000108 + g+3 : 0.000041 + g-3 : 0.000188 + g+4 : 0.000441 + g-4 : 0.000380 + + 2 C s : 3.199341 s : 3.199341 + pz : 0.997601 p : 2.857171 + px : 0.896281 + py : 0.963290 + dz2 : 0.007602 d : 0.090403 + dxz : 0.017704 + dyz : 0.007202 + dx2y2 : 0.035835 + dxy : 0.022060 + f0 : 0.001248 f : 0.007733 + f+1 : 0.000812 + f-1 : 0.000762 + f+2 : 0.000444 + f-2 : 0.000674 + f+3 : 0.002428 + f-3 : 0.001366 + g0 : 0.000013 g : 0.000477 + g+1 : 0.000027 + g-1 : 0.000016 + g+2 : 0.000032 + g-2 : 0.000029 + g+3 : 0.000003 + g-3 : 0.000082 + g+4 : 0.000148 + g-4 : 0.000127 + + 3 C s : 3.191717 s : 3.191717 + pz : 0.871005 p : 2.726295 + px : 0.874569 + py : 0.980721 + dz2 : 0.006936 d : 0.110557 + dxz : 0.028242 + dyz : 0.004988 + dx2y2 : 0.043674 + dxy : 0.026717 + f0 : 0.001202 f : 0.008090 + f+1 : 0.000762 + f-1 : 0.000672 + f+2 : 0.000576 + f-2 : 0.000838 + f+3 : 0.002559 + f-3 : 0.001480 + g0 : 0.000013 g : 0.000480 + g+1 : 0.000044 + g-1 : 0.000013 + g+2 : 0.000029 + g-2 : 0.000028 + g+3 : 0.000008 + g-3 : 0.000076 + g+4 : 0.000139 + g-4 : 0.000129 + + 4 C s : 3.175238 s : 3.175238 + pz : 0.936453 p : 2.578668 + px : 0.809868 + py : 0.832346 + dz2 : 0.007378 d : 0.158995 + dxz : 0.024867 + dyz : 0.027655 + dx2y2 : 0.049420 + dxy : 0.049674 + f0 : 0.001729 f : 0.011093 + f+1 : 0.000927 + f-1 : 0.000849 + f+2 : 0.000923 + f-2 : 0.001022 + f+3 : 0.003253 + f-3 : 0.002390 + g0 : 0.000015 g : 0.000543 + g+1 : 0.000033 + g-1 : 0.000038 + g+2 : 0.000032 + g-2 : 0.000035 + g+3 : 0.000034 + g-3 : 0.000068 + g+4 : 0.000140 + g-4 : 0.000147 + + 5 C s : 3.180748 s : 3.180748 + pz : 0.966391 p : 2.844382 + px : 0.947871 + py : 0.930120 + dz2 : 0.006652 d : 0.109216 + dxz : 0.015473 + dyz : 0.015469 + dx2y2 : 0.025865 + dxy : 0.045757 + f0 : 0.001298 f : 0.008325 + f+1 : 0.000801 + f-1 : 0.000841 + f+2 : 0.001121 + f-2 : 0.000370 + f+3 : 0.002045 + f-3 : 0.001848 + g0 : 0.000015 g : 0.000491 + g+1 : 0.000026 + g-1 : 0.000024 + g+2 : 0.000031 + g-2 : 0.000032 + g+3 : 0.000035 + g-3 : 0.000050 + g+4 : 0.000152 + g-4 : 0.000126 + + 6 C s : 3.147652 s : 3.147652 + pz : 0.935520 p : 2.794699 + px : 0.884572 + py : 0.974606 + dz2 : 0.006030 d : 0.101992 + dxz : 0.025212 + dyz : 0.007641 + dx2y2 : 0.035692 + dxy : 0.027416 + f0 : 0.001307 f : 0.008442 + f+1 : 0.000752 + f-1 : 0.000841 + f+2 : 0.000517 + f-2 : 0.001086 + f+3 : 0.002129 + f-3 : 0.001810 + g0 : 0.000014 g : 0.000503 + g+1 : 0.000040 + g-1 : 0.000018 + g+2 : 0.000031 + g-2 : 0.000032 + g+3 : 0.000032 + g-3 : 0.000054 + g+4 : 0.000137 + g-4 : 0.000145 + + 7 C s : 3.192690 s : 3.192690 + pz : 0.976837 p : 2.857487 + px : 0.986228 + py : 0.894422 + dz2 : 0.006512 d : 0.084745 + dxz : 0.008733 + dyz : 0.021526 + dx2y2 : 0.028298 + dxy : 0.019676 + f0 : 0.001321 f : 0.008232 + f+1 : 0.000908 + f-1 : 0.000828 + f+2 : 0.000610 + f-2 : 0.000892 + f+3 : 0.002112 + f-3 : 0.001560 + g0 : 0.000015 g : 0.000491 + g+1 : 0.000018 + g-1 : 0.000030 + g+2 : 0.000034 + g-2 : 0.000030 + g+3 : 0.000032 + g-3 : 0.000053 + g+4 : 0.000133 + g-4 : 0.000145 + + 8 C s : 3.082521 s : 3.082521 + pz : 0.933752 p : 2.537257 + px : 0.809848 + py : 0.793656 + dz2 : 0.007335 d : 0.160002 + dxz : 0.038322 + dyz : 0.035068 + dx2y2 : 0.061974 + dxy : 0.017304 + f0 : 0.002227 f : 0.015336 + f+1 : 0.001069 + f-1 : 0.001142 + f+2 : 0.001093 + f-2 : 0.002454 + f+3 : 0.004050 + f-3 : 0.003300 + g0 : 0.000033 g : 0.000927 + g+1 : 0.000090 + g-1 : 0.000074 + g+2 : 0.000050 + g-2 : 0.000081 + g+3 : 0.000049 + g-3 : 0.000090 + g+4 : 0.000247 + g-4 : 0.000212 + + 9 O s : 3.795132 s : 3.795132 + pz : 1.768886 p : 4.523100 + px : 1.505873 + py : 1.248342 + dz2 : 0.004275 d : 0.038146 + dxz : 0.007676 + dyz : 0.004211 + dx2y2 : 0.010025 + dxy : 0.011959 + f0 : 0.000489 f : 0.002831 + f+1 : 0.000336 + f-1 : 0.000497 + f+2 : 0.000055 + f-2 : 0.000387 + f+3 : 0.000601 + f-3 : 0.000467 + g0 : 0.000013 g : 0.000218 + g+1 : 0.000020 + g-1 : 0.000009 + g+2 : 0.000008 + g-2 : 0.000024 + g+3 : 0.000010 + g-3 : 0.000017 + g+4 : 0.000050 + g-4 : 0.000067 + + 10 C s : 3.185028 s : 3.185028 + pz : 0.997751 p : 2.836865 + px : 0.898557 + py : 0.940556 + dz2 : 0.007637 d : 0.080364 + dxz : 0.023277 + dyz : 0.006352 + dx2y2 : 0.020127 + dxy : 0.022971 + f0 : 0.001408 f : 0.008370 + f+1 : 0.000840 + f-1 : 0.000836 + f+2 : 0.000546 + f-2 : 0.001052 + f+3 : 0.002078 + f-3 : 0.001610 + g0 : 0.000015 g : 0.000483 + g+1 : 0.000037 + g-1 : 0.000016 + g+2 : 0.000031 + g-2 : 0.000029 + g+3 : 0.000029 + g-3 : 0.000054 + g+4 : 0.000134 + g-4 : 0.000137 + + 11 O s : 3.892871 s : 3.892871 + pz : 1.425788 p : 4.514556 + px : 1.772582 + py : 1.316185 + dz2 : 0.003658 d : 0.037007 + dxz : 0.000816 + dyz : 0.013811 + dx2y2 : 0.009468 + dxy : 0.009254 + f0 : 0.000395 f : 0.002898 + f+1 : 0.000056 + f-1 : 0.000232 + f+2 : 0.000729 + f-2 : 0.000104 + f+3 : 0.000817 + f-3 : 0.000564 + g0 : 0.000009 g : 0.000211 + g+1 : 0.000002 + g-1 : 0.000048 + g+2 : 0.000018 + g-2 : 0.000008 + g+3 : 0.000009 + g-3 : 0.000034 + g+4 : 0.000041 + g-4 : 0.000043 + + 12 H s : 0.647902 s : 0.647902 + pz : 0.033868 p : 0.081666 + px : 0.022117 + py : 0.025681 + dz2 : 0.000547 d : 0.009133 + dxz : 0.002627 + dyz : 0.001304 + dx2y2 : 0.002719 + dxy : 0.001937 + f0 : 0.000035 f : 0.000247 + f+1 : 0.000020 + f-1 : 0.000012 + f+2 : 0.000012 + f-2 : 0.000048 + f+3 : 0.000077 + f-3 : 0.000043 + + 13 H s : 0.867702 s : 0.867702 + pz : 0.017212 p : 0.045825 + px : 0.013422 + py : 0.015190 + dz2 : 0.000243 d : 0.004006 + dxz : 0.000058 + dyz : 0.001563 + dx2y2 : 0.000616 + dxy : 0.001527 + f0 : 0.000007 f : 0.000030 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000010 + f-2 : 0.000000 + f+3 : 0.000010 + f-3 : 0.000000 + + 14 H s : 0.843218 s : 0.843218 + pz : 0.014165 p : 0.046967 + px : 0.015818 + py : 0.016983 + dz2 : 0.000231 d : 0.004076 + dxz : 0.000118 + dyz : 0.001367 + dx2y2 : 0.000809 + dxy : 0.001552 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : 0.000010 + f-3 : 0.000003 + + 15 H s : 0.845012 s : 0.845012 + pz : 0.018829 p : 0.047325 + px : 0.016524 + py : 0.011972 + dz2 : 0.000242 d : 0.003884 + dxz : 0.000834 + dyz : 0.000698 + dx2y2 : 0.001546 + dxy : 0.000564 + f0 : 0.000007 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000009 + f+3 : 0.000006 + f-3 : 0.000004 + + 16 H s : 0.856457 s : 0.856457 + pz : 0.017721 p : 0.043004 + px : 0.011467 + py : 0.013816 + dz2 : 0.000216 d : 0.003717 + dxz : 0.000127 + dyz : 0.001344 + dx2y2 : 0.000667 + dxy : 0.001363 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000004 + + 17 H s : 0.836996 s : 0.836996 + pz : 0.017149 p : 0.041326 + px : 0.013570 + py : 0.010608 + dz2 : 0.000209 d : 0.003706 + dxz : 0.001361 + dyz : 0.000120 + dx2y2 : 0.000784 + dxy : 0.001232 + f0 : 0.000007 f : 0.000028 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000003 + f+3 : 0.000006 + f-3 : 0.000004 + + 18 H s : 0.651035 s : 0.651035 + pz : 0.040178 p : 0.091829 + px : 0.027752 + py : 0.023899 + dz2 : 0.000583 d : 0.009759 + dxz : 0.000589 + dyz : 0.003773 + dx2y2 : 0.002164 + dxy : 0.002651 + f0 : 0.000039 f : 0.000254 + f+1 : 0.000008 + f-1 : 0.000029 + f+2 : 0.000038 + f-2 : 0.000025 + f+3 : 0.000052 + f-3 : 0.000062 + + 19 H s : 0.891685 s : 0.891685 + pz : 0.019866 p : 0.047289 + px : 0.012643 + py : 0.014779 + dz2 : 0.000287 d : 0.004065 + dxz : 0.000139 + dyz : 0.001456 + dx2y2 : 0.000717 + dxy : 0.001466 + f0 : 0.000007 f : 0.000033 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000008 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.585390 + 1 C : -0.602895 + 2 C : 0.109812 + 3 C : 0.128340 + 4 C : -0.098123 + 5 C : 0.110647 + 6 C : 0.095972 + 7 C : 0.120377 + 8 C : -0.250767 + 9 O : 0.594794 + 10 C : 0.126365 + 11 O : 0.222057 + 12 H : -0.326957 + 13 H : -0.087365 + 14 H : -0.067293 + 15 H : -0.084841 + 16 H : -0.080720 + 17 H : -0.077947 + 18 H : -0.336331 + 19 H : -0.080516 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.069413 s : 3.069413 + pz : 1.469127 p : 4.159642 + px : 1.221082 + py : 1.469433 + dz2 : 0.021339 d : 0.167087 + dxz : 0.019024 + dyz : 0.015236 + dx2y2 : 0.053844 + dxy : 0.057643 + f0 : 0.001476 f : 0.017380 + f+1 : 0.001432 + f-1 : 0.000959 + f+2 : 0.000149 + f-2 : 0.002524 + f+3 : 0.005835 + f-3 : 0.005005 + g0 : 0.000054 g : 0.001088 + g+1 : 0.000127 + g-1 : 0.000093 + g+2 : 0.000092 + g-2 : 0.000143 + g+3 : 0.000063 + g-3 : 0.000116 + g+4 : 0.000071 + g-4 : 0.000329 + + 1 C s : 2.612080 s : 2.612080 + pz : 0.701647 p : 2.595786 + px : 0.889826 + py : 1.004312 + dz2 : 0.095948 d : 1.188705 + dxz : 0.122848 + dyz : 0.217283 + dx2y2 : 0.323461 + dxy : 0.429165 + f0 : 0.009877 f : 0.191613 + f+1 : 0.007804 + f-1 : 0.015249 + f+2 : 0.022388 + f-2 : 0.023126 + f+3 : 0.073644 + f-3 : 0.039525 + g0 : 0.000680 g : 0.014711 + g+1 : 0.000825 + g-1 : 0.002742 + g+2 : 0.001409 + g-2 : 0.001914 + g+3 : 0.000343 + g-3 : 0.000931 + g+4 : 0.002895 + g-4 : 0.002972 + + 2 C s : 2.608485 s : 2.608485 + pz : 0.804366 p : 2.756924 + px : 0.981559 + py : 0.970998 + dz2 : 0.043738 d : 0.475222 + dxz : 0.068514 + dyz : 0.023429 + dx2y2 : 0.192171 + dxy : 0.147370 + f0 : 0.002970 f : 0.047095 + f+1 : 0.004091 + f-1 : 0.003066 + f+2 : 0.002761 + f-2 : 0.006205 + f+3 : 0.018700 + f-3 : 0.009301 + g0 : 0.000099 g : 0.002462 + g+1 : 0.000306 + g-1 : 0.000182 + g+2 : 0.000325 + g-2 : 0.000340 + g+3 : 0.000025 + g-3 : 0.000168 + g+4 : 0.000605 + g-4 : 0.000409 + + 3 C s : 2.600941 s : 2.600941 + pz : 0.723988 p : 2.689888 + px : 0.996477 + py : 0.969423 + dz2 : 0.042331 d : 0.528537 + dxz : 0.114290 + dyz : 0.020209 + dx2y2 : 0.205086 + dxy : 0.146620 + f0 : 0.002714 f : 0.049707 + f+1 : 0.004192 + f-1 : 0.002643 + f+2 : 0.003599 + f-2 : 0.007593 + f+3 : 0.019057 + f-3 : 0.009908 + g0 : 0.000089 g : 0.002588 + g+1 : 0.000489 + g-1 : 0.000166 + g+2 : 0.000341 + g-2 : 0.000308 + g+3 : 0.000041 + g-3 : 0.000127 + g+4 : 0.000643 + g-4 : 0.000384 + + 4 C s : 2.589690 s : 2.589690 + pz : 0.785945 p : 2.746651 + px : 0.964137 + py : 0.996569 + dz2 : 0.054084 d : 0.689594 + dxz : 0.090868 + dyz : 0.110791 + dx2y2 : 0.212900 + dxy : 0.220950 + f0 : 0.004396 f : 0.068969 + f+1 : 0.004228 + f-1 : 0.004067 + f+2 : 0.007579 + f-2 : 0.009206 + f+3 : 0.023257 + f-3 : 0.016237 + g0 : 0.000109 g : 0.003221 + g+1 : 0.000349 + g-1 : 0.000428 + g+2 : 0.000367 + g-2 : 0.000389 + g+3 : 0.000100 + g-3 : 0.000167 + g+4 : 0.000652 + g-4 : 0.000659 + + 5 C s : 2.592550 s : 2.592550 + pz : 0.789537 p : 2.732150 + px : 0.977886 + py : 0.964726 + dz2 : 0.043059 d : 0.511234 + dxz : 0.058004 + dyz : 0.062032 + dx2y2 : 0.144703 + dxy : 0.203436 + f0 : 0.002797 f : 0.050937 + f+1 : 0.003465 + f-1 : 0.003622 + f+2 : 0.009051 + f-2 : 0.002765 + f+3 : 0.016033 + f-3 : 0.013204 + g0 : 0.000095 g : 0.002482 + g+1 : 0.000298 + g-1 : 0.000277 + g+2 : 0.000353 + g-2 : 0.000323 + g+3 : 0.000076 + g-3 : 0.000088 + g+4 : 0.000637 + g-4 : 0.000335 + + 6 C s : 2.600642 s : 2.600642 + pz : 0.769211 p : 2.721362 + px : 0.993819 + py : 0.958331 + dz2 : 0.040577 d : 0.528176 + dxz : 0.108498 + dyz : 0.027126 + dx2y2 : 0.196040 + dxy : 0.155936 + f0 : 0.002644 f : 0.051310 + f+1 : 0.003696 + f-1 : 0.003148 + f+2 : 0.004079 + f-2 : 0.008816 + f+3 : 0.016079 + f-3 : 0.012849 + g0 : 0.000087 g : 0.002539 + g+1 : 0.000463 + g-1 : 0.000192 + g+2 : 0.000321 + g-2 : 0.000351 + g+3 : 0.000055 + g-3 : 0.000087 + g+4 : 0.000460 + g-4 : 0.000522 + + 7 C s : 2.598833 s : 2.598833 + pz : 0.793171 p : 2.733625 + px : 0.967183 + py : 0.973271 + dz2 : 0.043801 d : 0.494508 + dxz : 0.030889 + dyz : 0.087141 + dx2y2 : 0.183791 + dxy : 0.148886 + f0 : 0.002892 f : 0.050140 + f+1 : 0.003368 + f-1 : 0.003849 + f+2 : 0.005035 + f-2 : 0.007051 + f+3 : 0.015722 + f-3 : 0.012222 + g0 : 0.000102 g : 0.002517 + g+1 : 0.000211 + g-1 : 0.000372 + g+2 : 0.000361 + g-2 : 0.000304 + g+3 : 0.000061 + g-3 : 0.000130 + g+4 : 0.000369 + g-4 : 0.000607 + + 8 C s : 2.588038 s : 2.588038 + pz : 0.784549 p : 2.648780 + px : 0.934426 + py : 0.929804 + dz2 : 0.070701 d : 0.884700 + dxz : 0.148283 + dyz : 0.130165 + dx2y2 : 0.263961 + dxy : 0.271591 + f0 : 0.007422 f : 0.121712 + f+1 : 0.008536 + f-1 : 0.006745 + f+2 : 0.009657 + f-2 : 0.022756 + f+3 : 0.033954 + f-3 : 0.032642 + g0 : 0.000335 g : 0.007537 + g+1 : 0.001110 + g-1 : 0.000840 + g+2 : 0.000627 + g-2 : 0.001031 + g+3 : 0.000186 + g-3 : 0.000478 + g+4 : 0.001442 + g-4 : 0.001488 + + 9 O s : 3.051026 s : 3.051026 + pz : 1.504147 p : 4.155080 + px : 1.426644 + py : 1.224289 + dz2 : 0.018427 d : 0.180053 + dxz : 0.026366 + dyz : 0.019090 + dx2y2 : 0.066819 + dxy : 0.049352 + f0 : 0.002019 f : 0.017874 + f+1 : 0.000861 + f-1 : 0.001392 + f+2 : 0.000388 + f-2 : 0.002680 + f+3 : 0.006349 + f-3 : 0.004186 + g0 : 0.000045 g : 0.001173 + g+1 : 0.000134 + g-1 : 0.000129 + g+2 : 0.000109 + g-2 : 0.000134 + g+3 : 0.000102 + g-3 : 0.000135 + g+4 : 0.000066 + g-4 : 0.000319 + + 10 C s : 2.591197 s : 2.591197 + pz : 0.808256 p : 2.731859 + px : 0.975906 + py : 0.947697 + dz2 : 0.045668 d : 0.497402 + dxz : 0.095992 + dyz : 0.025039 + dx2y2 : 0.185701 + dxy : 0.145003 + f0 : 0.002993 f : 0.050657 + f+1 : 0.004130 + f-1 : 0.003203 + f+2 : 0.004127 + f-2 : 0.008097 + f+3 : 0.015458 + f-3 : 0.012649 + g0 : 0.000095 g : 0.002520 + g+1 : 0.000422 + g-1 : 0.000178 + g+2 : 0.000344 + g-2 : 0.000321 + g+3 : 0.000078 + g-3 : 0.000099 + g+4 : 0.000455 + g-4 : 0.000527 + + 11 O s : 3.282565 s : 3.282565 + pz : 1.309069 p : 4.336651 + px : 1.548635 + py : 1.478946 + dz2 : 0.015608 d : 0.140378 + dxz : 0.001467 + dyz : 0.031586 + dx2y2 : 0.041637 + dxy : 0.050080 + f0 : 0.001476 f : 0.016742 + f+1 : 0.000418 + f-1 : 0.001981 + f+2 : 0.002497 + f-2 : 0.000356 + f+3 : 0.006102 + f-3 : 0.003912 + g0 : 0.000069 g : 0.001607 + g+1 : 0.000008 + g-1 : 0.000217 + g+2 : 0.000147 + g-2 : 0.000080 + g+3 : 0.000051 + g-3 : 0.000162 + g+4 : 0.000382 + g-4 : 0.000491 + + 12 H s : 0.679765 s : 0.679765 + pz : 0.122334 p : 0.456596 + px : 0.168003 + py : 0.166259 + dz2 : 0.015116 d : 0.180350 + dxz : 0.042219 + dyz : 0.019473 + dx2y2 : 0.052701 + dxy : 0.050841 + f0 : 0.001381 f : 0.010246 + f+1 : 0.000893 + f-1 : 0.000524 + f+2 : 0.000369 + f-2 : 0.001992 + f+3 : 0.003089 + f-3 : 0.001998 + + 13 H s : 0.788860 s : 0.788860 + pz : 0.064975 p : 0.236516 + px : 0.055520 + py : 0.116021 + dz2 : 0.004714 d : 0.060331 + dxz : 0.000206 + dyz : 0.019901 + dx2y2 : 0.013881 + dxy : 0.021630 + f0 : 0.000207 f : 0.001658 + f+1 : 0.000035 + f-1 : 0.000171 + f+2 : 0.000364 + f-2 : 0.000015 + f+3 : 0.000584 + f-3 : 0.000281 + + 14 H s : 0.771201 s : 0.771201 + pz : 0.053921 p : 0.233971 + px : 0.060019 + py : 0.120032 + dz2 : 0.004820 d : 0.060492 + dxz : 0.000421 + dyz : 0.017540 + dx2y2 : 0.015176 + dxy : 0.022535 + f0 : 0.000178 f : 0.001628 + f+1 : 0.000039 + f-1 : 0.000170 + f+2 : 0.000312 + f-2 : 0.000023 + f+3 : 0.000584 + f-3 : 0.000322 + + 15 H s : 0.787438 s : 0.787438 + pz : 0.067455 p : 0.235918 + px : 0.089960 + py : 0.078503 + dz2 : 0.004530 d : 0.059824 + dxz : 0.010763 + dyz : 0.009063 + dx2y2 : 0.021914 + dxy : 0.013554 + f0 : 0.000210 f : 0.001662 + f+1 : 0.000102 + f-1 : 0.000094 + f+2 : 0.000012 + f-2 : 0.000362 + f+3 : 0.000474 + f-3 : 0.000406 + + 16 H s : 0.794994 s : 0.794994 + pz : 0.063360 p : 0.225442 + px : 0.053370 + py : 0.108712 + dz2 : 0.004570 d : 0.058655 + dxz : 0.001140 + dyz : 0.017556 + dx2y2 : 0.014886 + dxy : 0.020504 + f0 : 0.000194 f : 0.001628 + f+1 : 0.000043 + f-1 : 0.000159 + f+2 : 0.000276 + f-2 : 0.000076 + f+3 : 0.000477 + f-3 : 0.000404 + + 17 H s : 0.790601 s : 0.790601 + pz : 0.065484 p : 0.226022 + px : 0.106806 + py : 0.053732 + dz2 : 0.004411 d : 0.059664 + dxz : 0.018323 + dyz : 0.001549 + dx2y2 : 0.015698 + dxy : 0.019683 + f0 : 0.000213 f : 0.001659 + f+1 : 0.000145 + f-1 : 0.000047 + f+2 : 0.000262 + f-2 : 0.000114 + f+3 : 0.000466 + f-3 : 0.000413 + + 18 H s : 0.675530 s : 0.675530 + pz : 0.133715 p : 0.470165 + px : 0.141718 + py : 0.194732 + dz2 : 0.015206 d : 0.180177 + dxz : 0.008870 + dyz : 0.055521 + dx2y2 : 0.042346 + dxy : 0.058234 + f0 : 0.001465 f : 0.010458 + f+1 : 0.000342 + f-1 : 0.001111 + f+2 : 0.001396 + f-2 : 0.001148 + f+3 : 0.002373 + f-3 : 0.002624 + + 19 H s : 0.785283 s : 0.785283 + pz : 0.069899 p : 0.232975 + px : 0.054122 + py : 0.108954 + dz2 : 0.004638 d : 0.060600 + dxz : 0.001197 + dyz : 0.019163 + dx2y2 : 0.015183 + dxy : 0.020420 + f0 : 0.000210 f : 0.001658 + f+1 : 0.000042 + f-1 : 0.000158 + f+2 : 0.000303 + f-2 : 0.000081 + f+3 : 0.000463 + f-3 : 0.000400 + + + + ***************************** + * 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 O 8.3492 8.0000 -0.3492 2.1269 2.1269 0.0000 + 1 C 5.5515 6.0000 0.4485 4.0817 4.0817 -0.0000 + 2 C 6.1551 6.0000 -0.1551 3.9427 3.9427 -0.0000 + 3 C 6.0371 6.0000 -0.0371 3.9614 3.9614 -0.0000 + 4 C 5.9245 6.0000 0.0755 3.9020 3.9020 0.0000 + 5 C 6.1432 6.0000 -0.1432 3.9820 3.9820 0.0000 + 6 C 6.0533 6.0000 -0.0533 3.9874 3.9874 0.0000 + 7 C 6.1436 6.0000 -0.1436 3.9541 3.9541 0.0000 + 8 C 5.7960 6.0000 0.2040 3.9858 3.9858 0.0000 + 9 O 8.3594 8.0000 -0.3594 2.1264 2.1264 0.0000 + 10 C 6.1111 6.0000 -0.1111 3.9759 3.9759 0.0000 + 11 O 8.4475 8.0000 -0.4475 2.0441 2.0441 -0.0000 + 12 H 0.7389 1.0000 0.2611 1.0290 1.0290 -0.0000 + 13 H 0.9176 1.0000 0.0824 1.0516 1.0516 0.0000 + 14 H 0.8943 1.0000 0.1057 1.0396 1.0396 -0.0000 + 15 H 0.8963 1.0000 0.1037 1.0304 1.0304 -0.0000 + 16 H 0.9032 1.0000 0.0968 1.0254 1.0254 0.0000 + 17 H 0.8821 1.0000 0.1179 1.0282 1.0282 0.0000 + 18 H 0.7529 1.0000 0.2471 1.0337 1.0337 -0.0000 + 19 H 0.9431 1.0000 0.0569 1.0531 1.0531 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1075 B( 0-O , 12-H ) : 0.9365 B( 1-C , 2-C ) : 1.0508 +B( 1-C , 11-O ) : 1.8301 B( 2-C , 3-C ) : 1.7098 B( 2-C , 13-H ) : 0.9993 +B( 3-C , 4-C ) : 1.0775 B( 3-C , 14-H ) : 0.9836 B( 4-C , 5-C ) : 1.3311 +B( 4-C , 10-C ) : 1.3369 B( 5-C , 6-C ) : 1.4398 B( 5-C , 15-H ) : 0.9930 +B( 6-C , 7-C ) : 1.4082 B( 6-C , 16-H ) : 0.9836 B( 7-C , 8-C ) : 1.3632 +B( 7-C , 17-H ) : 0.9841 B( 8-C , 9-O ) : 1.0753 B( 8-C , 10-C ) : 1.3936 +B( 9-O , 18-H ) : 0.9736 B( 10-C , 19-H ) : 1.0125 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 7 sec + +Total time .... 127.345 sec +Sum of individual times .... 123.186 sec ( 96.7%) + +SCF preparation .... 0.727 sec ( 0.6%) +Fock matrix formation .... 109.195 sec ( 85.7%) + Startup .... 0.349 sec ( 0.3% of F) + Split-RI-J .... 91.215 sec ( 83.5% of F) + XC integration .... 20.261 sec ( 18.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.776 sec ( 13.7% of XC) + Density eval. .... 6.206 sec ( 30.6% of XC) + XC-Functional eval. .... 0.097 sec ( 0.5% of XC) + XC-Potential eval. .... 8.881 sec ( 43.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.280 sec ( 1.0%) +Total Energy calculation .... 0.522 sec ( 0.4%) +Population analysis .... 0.390 sec ( 0.3%) +Orbital Transformation .... 1.344 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.836 sec ( 3.8%) +SOSCF solution .... 4.892 sec ( 3.8%) +Finished LeanSCF after 127.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 176.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 20 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4155, -0.2769, -0.0395) +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 ( 3.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec) + +Property integrals calculated in 5.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 185.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -573.049609641738 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ... 0.415527 -0.276903 -0.039475 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +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 ... 1364 +Dimension of the CPSCF-problem ... 56803 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.5823e-17 ( 1.1 sec 15/ 15 done) + +CP-SCF equations solved in 1.1 sec +Response densities calculated in 0.7 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1364 +Dimension of the CPSCF-problem ... 56803 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5239e-01 ( 14.6 sec 0/ 35 done) + ITERATION 1: ||err||_max = 8.7313e-02 ( 12.4 sec 0/ 35 done) + ITERATION 2: ||err||_max = 2.3518e-02 ( 13.1 sec 0/ 35 done) + ITERATION 3: ||err||_max = 3.5605e-03 ( 13.1 sec 2/ 35 done) + ITERATION 4: ||err||_max = 6.6936e-04 ( 12.5 sec 19/ 35 done) + ITERATION 5: ||err||_max = 1.2034e-04 ( 5.8 sec 32/ 35 done) + ITERATION 6: ||err||_max = 1.6507e-05 ( 1.3 sec 35/ 35 done) + +CP-SCF equations solved in 72.9 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1142.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ... 0.415527 -0.276903 -0.039475 + +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 ( 8 nuclei, 17 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 : -573.0496096417379022 Eh +Basis : AO + X Y Z +Electronic contribution: 2.597530863 -1.944122826 0.152627769 +Nuclear contribution : -3.114369467 2.183385539 -0.173783666 + ----------------------------------------- +Total Dipole Moment : -0.516838605 0.239262712 -0.021155897 + ----------------------------------------- +Magnitude (a.u.) : 0.569926628 +Magnitude (Debye) : 1.448638362 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087399 0.012642 0.011044 +Rotational constants in MHz : 2620.150791 378.992512 331.100608 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.527513 0.215739 -0.001628 +x,y,z [Debye]: -1.340833 0.548365 -0.004138 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 17 + ---- + Number of nuclear pairs to calculate DSO terms: 17 + Number of nuclear pairs to calculate PSO terms: 17 + Number of nuclear pairs to calculate FC terms: 17 + Number of nuclear pairs to calculate SD terms: 17 + Number of nuclear pairs to calculate SD/FC terms: 17 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.5 sec) + +Processing PSO nuclear pairs ... done ( 1.2 sec) +Processing SD/FC nuclear pairs ... done ( 2.1 sec) + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4575 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2089 -2.0063 0.1682 + -4.4246 -3.4117 -0.0839 + 0.3504 -0.0752 -4.3152 +Paramagnetic contribution to J (Hz): + 0.5826 1.7941 -0.1504 + 4.1919 3.2504 0.0812 + -0.3308 0.0727 4.1274 +Fermi-contact contribution to J (Hz): + 0.4097 0.0000 0.0000 + 0.0000 0.4097 0.0000 + 0.0000 0.0000 0.4097 +Spin-dipolar contribution to J (Hz): + -0.0456 0.0343 -0.0028 + 0.0480 0.0114 -0.0011 + -0.0039 -0.0011 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4662 0.2533 -0.0215 + 0.2533 0.0589 0.0275 + -0.0215 0.0275 0.4073 + +Total spin-spin coupling tensor J (Hz): + 0.2717 0.0754 -0.0064 + 0.0687 0.3187 0.0238 + -0.0059 0.0238 0.6262 + + Diagonalized JT*J matrix: + + J[12,13](DSO) 1.755 -5.369 -4.322 iso= -2.645 + J[12,13](PSO) -1.354 5.180 4.134 iso= 2.653 + J[12,13](FC) 0.410 0.410 0.410 iso= 0.410 + J[12,13](SD) -0.065 0.031 -0.003 iso= -0.012 + J[12,13](SD/FC) -0.527 0.118 0.410 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 0.219 0.370 0.628 iso= 0.406 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4231 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5693 -0.1142 0.0179 + 2.5220 -2.4316 0.0256 + -0.1837 0.0173 -2.2064 +Paramagnetic contribution to J (Hz): + -0.4846 0.1900 -0.0232 + -2.3890 2.4453 -0.0331 + 0.1740 -0.0250 2.1179 +Fermi-contact contribution to J (Hz): + 0.0348 0.0000 0.0000 + 0.0000 0.0348 0.0000 + 0.0000 0.0000 0.0348 +Spin-dipolar contribution to J (Hz): + 0.0104 -0.0514 0.0039 + 0.0197 0.0235 0.0007 + -0.0016 0.0005 0.0315 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0099 -0.0868 0.0064 + -0.0868 -0.0594 0.0096 + 0.0064 0.0096 0.0694 + +Total spin-spin coupling tensor J (Hz): + 0.1200 -0.0624 0.0050 + 0.0660 0.0125 0.0029 + -0.0049 0.0023 0.0472 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -1.230 -2.204 -0.634 iso= -1.356 + J[12,14](PSO) 1.324 2.115 0.639 iso= 1.360 + J[12,14](FC) 0.035 0.035 0.035 iso= 0.035 + J[12,14](SD) 0.011 0.031 0.023 iso= 0.022 + J[12,14](SD/FC) -0.112 0.070 0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.028 0.047 0.105 iso= 0.060 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8414 2.1280 -0.1664 + 2.2431 2.1857 -0.5119 + -0.1748 -0.5113 -4.5643 +Paramagnetic contribution to J (Hz): + 5.6261 -1.7727 0.1395 + -1.7641 -2.7298 0.5346 + 0.1384 0.5338 4.2969 +Fermi-contact contribution to J (Hz): + 16.8562 0.0000 0.0000 + 0.0000 16.8562 0.0000 + 0.0000 0.0000 16.8562 +Spin-dipolar contribution to J (Hz): + 0.4118 0.0396 -0.0015 + -0.0757 0.2157 -0.0217 + 0.0074 -0.0213 -0.0598 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1425 -0.6587 0.0438 + -0.6587 0.6644 -0.0169 + 0.0438 -0.0169 0.4781 + +Total spin-spin coupling tensor J (Hz): + 15.9102 -0.2639 0.0155 + -0.2554 17.1921 -0.0160 + 0.0148 -0.0158 17.0071 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -4.724 -4.603 1.106 iso= -2.740 + J[13,14](PSO) 4.653 4.337 -1.797 iso= 2.398 + J[13,14](FC) 16.856 16.856 16.856 iso= 16.856 + J[13,14](SD) 0.398 -0.061 0.231 iso= 0.189 + J[13,14](SD/FC) -1.324 0.477 0.848 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 15.859 17.006 17.244 iso= 16.703 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2097 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3455 2.1635 -0.1687 + -3.2555 2.1998 0.1333 + 0.2320 0.1372 3.9828 +Paramagnetic contribution to J (Hz): + -2.4667 -2.7749 0.2151 + 2.6577 -2.6085 -0.1433 + -0.1864 -0.1469 -4.5170 +Fermi-contact contribution to J (Hz): + -0.0365 0.0000 0.0000 + 0.0000 -0.0365 0.0000 + 0.0000 0.0000 -0.0365 +Spin-dipolar contribution to J (Hz): + -0.0483 -0.2889 0.0209 + 0.2724 -0.0741 0.0077 + -0.0217 0.0061 0.0217 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.8221 -0.5233 0.0368 + -0.5233 -0.3373 -0.0099 + 0.0368 -0.0099 -0.4849 + +Total spin-spin coupling tensor J (Hz): + 1.6160 -1.4236 0.1040 + -0.8488 -0.8566 -0.0122 + 0.0606 -0.0136 -1.0339 + + Diagonalized JT*J matrix: + + J[13,15](DSO) 3.993 2.127 3.408 iso= 3.176 + J[13,15](PSO) -4.528 -2.602 -2.462 iso= -3.197 + J[13,15](FC) -0.037 -0.037 -0.037 iso= -0.037 + J[13,15](SD) 0.022 -0.072 -0.051 iso= -0.034 + J[13,15](SD/FC) -0.486 -0.376 0.861 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -1.035 -0.959 1.720 iso= -0.092 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6987 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6628 0.7468 -0.0557 + -1.7571 -0.6623 0.0288 + 0.1321 0.0334 -0.2403 +Paramagnetic contribution to J (Hz): + -0.5558 -0.8009 0.0601 + 1.6945 0.6440 -0.0310 + -0.1271 -0.0357 0.1938 +Fermi-contact contribution to J (Hz): + 0.0057 0.0000 0.0000 + 0.0000 0.0057 0.0000 + 0.0000 0.0000 0.0057 +Spin-dipolar contribution to J (Hz): + -0.0248 -0.0136 0.0009 + 0.0012 0.0016 0.0004 + -0.0002 0.0002 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0305 -0.0025 0.0003 + -0.0025 -0.0283 0.0020 + 0.0003 0.0020 -0.0021 + +Total spin-spin coupling tensor J (Hz): + 0.1183 -0.0702 0.0056 + -0.0640 -0.0394 0.0001 + 0.0050 -0.0000 -0.0372 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -0.238 -0.828 0.827 iso= -0.080 + J[13,16](PSO) 0.191 0.787 -0.696 iso= 0.094 + J[13,16](FC) 0.006 0.006 0.006 iso= 0.006 + J[13,16](SD) 0.006 -0.007 -0.017 iso= -0.006 + J[13,16](SD/FC) -0.002 -0.022 0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -0.037 -0.064 0.143 iso= 0.014 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7314 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5648 1.4857 -0.1134 + 1.8194 0.2093 -0.1337 + -0.1343 -0.1308 -1.6126 +Paramagnetic contribution to J (Hz): + 1.5907 -1.3711 0.1051 + -1.7540 -0.1107 0.1226 + 0.1298 0.1196 1.5600 +Fermi-contact contribution to J (Hz): + 0.2188 0.0000 0.0000 + 0.0000 0.2188 0.0000 + 0.0000 0.0000 0.2188 +Spin-dipolar contribution to J (Hz): + 0.0593 0.0004 0.0002 + -0.0077 0.0786 -0.0055 + 0.0007 -0.0057 0.0055 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2966 -0.0666 0.0035 + -0.0666 0.2115 -0.0098 + 0.0035 -0.0098 0.0851 + +Total spin-spin coupling tensor J (Hz): + 0.0073 0.0485 -0.0045 + -0.0088 0.6074 -0.0265 + -0.0003 -0.0266 0.2568 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -1.520 -1.622 0.174 iso= -0.989 + J[13,19](PSO) 1.548 1.569 -0.077 iso= 1.013 + J[13,19](FC) 0.219 0.219 0.219 iso= 0.219 + J[13,19](SD) 0.059 0.005 0.079 iso= 0.048 + J[13,19](SD/FC) -0.298 0.084 0.214 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) 0.008 0.255 0.609 iso= 0.291 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8655 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7160 -0.0010 -0.0028 + -1.2113 1.7264 -0.3216 + 0.0849 -0.3088 -2.4476 +Paramagnetic contribution to J (Hz): + 3.5613 -0.1019 0.0103 + 1.2124 -1.5659 0.3009 + -0.0853 0.2880 2.3343 +Fermi-contact contribution to J (Hz): + -0.4203 0.0000 0.0000 + 0.0000 -0.4203 0.0000 + 0.0000 0.0000 -0.4203 +Spin-dipolar contribution to J (Hz): + 0.0111 0.1068 -0.0079 + -0.0445 -0.0207 0.0016 + 0.0034 0.0023 0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0496 0.0897 -0.0071 + 0.0897 -0.3179 0.0433 + -0.0071 0.0433 0.2683 + +Total spin-spin coupling tensor J (Hz): + -0.5143 0.0936 -0.0075 + 0.0464 -0.5985 0.0243 + -0.0042 0.0248 -0.2618 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -2.471 -3.011 1.045 iso= -1.479 + J[14,15](PSO) 2.356 2.884 -0.910 iso= 1.443 + J[14,15](FC) -0.420 -0.420 -0.420 iso= -0.420 + J[14,15](SD) 0.004 0.030 -0.040 iso= -0.002 + J[14,15](SD/FC) 0.271 0.042 -0.314 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -0.260 -0.475 -0.640 iso= -0.458 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6338 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8457 -1.1388 0.0890 + 1.9544 -0.2791 0.0532 + -0.1400 0.0390 0.3104 +Paramagnetic contribution to J (Hz): + -0.7245 1.1699 -0.0906 + -1.9288 0.2266 -0.0528 + 0.1389 -0.0386 -0.3582 +Fermi-contact contribution to J (Hz): + 0.0042 0.0000 0.0000 + 0.0000 0.0042 0.0000 + 0.0000 0.0000 0.0042 +Spin-dipolar contribution to J (Hz): + 0.0149 -0.0087 0.0006 + 0.0021 0.0115 -0.0000 + -0.0002 -0.0001 0.0113 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0291 -0.0055 0.0007 + -0.0055 -0.0223 0.0012 + 0.0007 0.0012 -0.0068 + +Total spin-spin coupling tensor J (Hz): + 0.1695 0.0169 -0.0002 + 0.0223 -0.0591 0.0016 + -0.0006 0.0015 -0.0391 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.314 -0.328 0.891 iso= 0.292 + J[14,18](PSO) -0.362 0.273 -0.767 iso= -0.285 + J[14,18](FC) 0.004 0.004 0.004 iso= 0.004 + J[14,18](SD) 0.011 0.012 0.015 iso= 0.013 + J[14,18](SD/FC) -0.007 -0.022 0.028 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.039 -0.061 0.171 iso= 0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3496 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6261 -2.5123 0.1972 + 3.8792 0.4632 0.1838 + -0.2807 0.1519 2.6439 +Paramagnetic contribution to J (Hz): + -2.7509 2.7690 -0.2098 + -3.6578 -0.9334 -0.1798 + 0.2706 -0.1478 -3.0754 +Fermi-contact contribution to J (Hz): + -0.3734 0.0000 0.0000 + 0.0000 -0.3734 0.0000 + 0.0000 0.0000 -0.3734 +Spin-dipolar contribution to J (Hz): + 0.1056 0.1762 -0.0126 + -0.1523 0.0316 -0.0048 + 0.0124 -0.0033 -0.0223 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7921 0.2376 -0.0119 + 0.2376 -0.6349 0.0369 + -0.0119 0.0369 -0.1571 + +Total spin-spin coupling tensor J (Hz): + 1.3994 0.6705 -0.0371 + 0.3067 -1.4469 0.0360 + -0.0096 0.0376 -0.9843 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 2.657 2.143 1.934 iso= 2.244 + J[14,19](PSO) -3.088 -1.851 -1.821 iso= -2.253 + J[14,19](FC) -0.373 -0.373 -0.373 iso= -0.373 + J[14,19](SD) -0.023 0.075 0.063 iso= 0.038 + J[14,19](SD/FC) -0.154 0.187 -0.033 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.981 0.181 -0.231 iso= -0.344 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2317 1.7293 -0.1111 + -5.6072 -2.8172 0.1115 + 0.4276 0.1383 -1.0282 +Paramagnetic contribution to J (Hz): + -2.4571 -2.4745 0.1703 + 5.2780 2.0625 -0.0891 + -0.3990 -0.1175 0.5925 +Fermi-contact contribution to J (Hz): + 8.2531 0.0000 0.0000 + 0.0000 8.2531 0.0000 + 0.0000 0.0000 8.2531 +Spin-dipolar contribution to J (Hz): + 0.1793 0.1981 -0.0136 + -0.2513 0.1177 -0.0159 + 0.0193 -0.0142 -0.0837 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1881 0.0628 -0.0058 + 0.0628 0.0023 0.0133 + -0.0058 0.0133 0.1858 + +Total spin-spin coupling tensor J (Hz): + 9.0190 -0.4844 0.0398 + -0.5177 7.6184 0.0198 + 0.0420 0.0199 7.9195 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.392 -1.020 3.798 iso= -0.205 + J[15,16](PSO) 2.466 0.585 -2.853 iso= 0.066 + J[15,16](FC) 8.253 8.253 8.253 iso= 8.253 + J[15,16](SD) 0.109 -0.085 0.189 iso= 0.071 + J[15,16](SD/FC) 0.020 0.187 -0.207 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 7.456 7.921 9.181 iso= 8.186 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3478 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7407 2.0840 -0.1407 + -0.1784 -3.0328 0.0271 + 0.0250 0.0350 -2.6580 +Paramagnetic contribution to J (Hz): + -0.6168 -1.9898 0.1345 + 0.1911 2.9407 -0.0256 + -0.0252 -0.0331 2.5867 +Fermi-contact contribution to J (Hz): + 1.0964 0.0000 0.0000 + 0.0000 1.0964 0.0000 + 0.0000 0.0000 1.0964 +Spin-dipolar contribution to J (Hz): + 0.0170 0.0941 -0.0069 + -0.0952 0.0208 -0.0016 + 0.0070 -0.0008 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3598 -0.1282 0.0073 + -0.1282 0.1273 0.0075 + 0.0073 0.0075 0.2327 + +Total spin-spin coupling tensor J (Hz): + 0.8776 0.0601 -0.0058 + -0.2107 1.1524 0.0075 + 0.0141 0.0085 1.2625 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 0.939 -3.233 -2.656 iso= -1.650 + J[15,17](PSO) -0.804 3.130 2.584 iso= 1.637 + J[15,17](FC) 1.096 1.096 1.096 iso= 1.096 + J[15,17](SD) 0.017 0.021 0.005 iso= 0.014 + J[15,17](SD/FC) -0.388 0.155 0.233 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 0.860 1.170 1.263 iso= 1.097 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3464 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2454 0.5264 -0.0402 + 2.0444 0.8284 -0.2574 + -0.1523 -0.2641 -2.7583 +Paramagnetic contribution to J (Hz): + 3.1484 -0.4609 0.0353 + -1.9613 -0.7286 0.2450 + 0.1462 0.2516 2.6861 +Fermi-contact contribution to J (Hz): + 1.7048 0.0000 0.0000 + 0.0000 1.7048 0.0000 + 0.0000 0.0000 1.7048 +Spin-dipolar contribution to J (Hz): + -0.0146 -0.0674 0.0049 + 0.0657 -0.0296 0.0032 + -0.0049 0.0027 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0647 -0.1519 0.0104 + -0.1519 -0.2905 0.0378 + 0.0104 0.0378 0.2259 + +Total spin-spin coupling tensor J (Hz): + 1.6579 -0.1538 0.0105 + -0.0031 1.4845 0.0285 + -0.0007 0.0279 1.8681 + + Diagonalized JT*J matrix: + + J[15,19](DSO) 1.163 -3.561 -2.777 iso= -1.725 + J[15,19](PSO) -1.038 3.440 2.704 iso= 1.702 + J[15,19](FC) 1.705 1.705 1.705 iso= 1.705 + J[15,19](SD) -0.028 -0.016 0.010 iso= -0.012 + J[15,19](SD/FC) -0.349 0.120 0.229 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 1.453 1.688 1.870 iso= 1.670 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5156 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4736 7.2577 -0.5281 + -0.0065 -0.2794 -0.0670 + 0.0063 -0.0417 -1.1858 +Paramagnetic contribution to J (Hz): + -0.3970 -6.5558 0.4782 + 1.1019 0.2558 0.0409 + -0.0851 0.0143 0.7583 +Fermi-contact contribution to J (Hz): + 8.7214 0.0000 0.0000 + 0.0000 8.7214 0.0000 + 0.0000 0.0000 8.7214 +Spin-dipolar contribution to J (Hz): + 0.1380 0.2448 -0.0174 + -0.1811 0.1473 -0.0168 + 0.0142 -0.0152 -0.0724 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0840 -0.1248 0.0085 + -0.1248 -0.1038 0.0209 + 0.0085 0.0209 0.1878 + +Total spin-spin coupling tensor J (Hz): + 8.8521 0.8219 -0.0588 + 0.7895 8.7413 -0.0220 + -0.0561 -0.0217 8.4094 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.553 -1.189 3.750 iso= -0.331 + J[16,17](PSO) 2.678 0.760 -2.821 iso= 0.206 + J[16,17](FC) 8.721 8.721 8.721 iso= 8.721 + J[16,17](SD) 0.112 -0.074 0.175 iso= 0.071 + J[16,17](SD/FC) 0.029 0.189 -0.219 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 7.988 8.408 9.607 iso= 8.668 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9971 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0179 -0.7990 0.0577 + -0.8364 0.5396 -0.2423 + 0.0606 -0.2428 -2.6961 +Paramagnetic contribution to J (Hz): + 2.9388 0.7810 -0.0565 + 0.8027 -0.4666 0.2334 + -0.0582 0.2340 2.6502 +Fermi-contact contribution to J (Hz): + 0.1994 0.0000 0.0000 + 0.0000 0.1994 0.0000 + 0.0000 0.0000 0.1994 +Spin-dipolar contribution to J (Hz): + 0.1436 -0.0044 0.0009 + 0.0294 0.0916 -0.0058 + -0.0017 -0.0059 0.0136 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1771 -0.0637 0.0035 + -0.0637 0.0204 0.0097 + 0.0035 0.0097 0.1567 + +Total spin-spin coupling tensor J (Hz): + 0.0868 -0.0861 0.0056 + -0.0680 0.3845 -0.0050 + 0.0042 -0.0051 0.3238 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -3.197 -2.714 0.737 iso= -1.725 + J[16,19](PSO) 3.114 2.668 -0.659 iso= 1.707 + J[16,19](FC) 0.199 0.199 0.199 iso= 0.199 + J[16,19](SD) 0.146 0.013 0.089 iso= 0.083 + J[16,19](SD/FC) -0.195 0.157 0.038 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 0.068 0.323 0.404 iso= 0.265 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5366 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.7896 -0.9283 0.0664 + -3.1669 1.0768 -0.4093 + 0.2297 -0.3991 -4.3258 +Paramagnetic contribution to J (Hz): + 4.5349 0.8204 -0.0588 + 3.0653 -0.6751 0.3669 + -0.2226 0.3566 4.1556 +Fermi-contact contribution to J (Hz): + -0.1015 0.0000 0.0000 + 0.0000 -0.1015 0.0000 + 0.0000 0.0000 -0.1015 +Spin-dipolar contribution to J (Hz): + 0.0004 -0.0628 0.0045 + 0.0817 -0.1363 0.0096 + -0.0060 0.0091 -0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1061 0.0533 -0.0055 + 0.0533 -0.5228 0.0702 + -0.0055 0.0702 0.4167 + +Total spin-spin coupling tensor J (Hz): + -0.2498 -0.1175 0.0067 + 0.0334 -0.3590 0.0374 + -0.0043 0.0368 0.1341 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -4.356 -3.753 0.070 iso= -2.680 + J[17,18](PSO) 4.183 3.565 0.268 iso= 2.672 + J[17,18](FC) -0.101 -0.101 -0.101 iso= -0.101 + J[17,18](SD) -0.010 -0.009 -0.128 iso= -0.049 + J[17,18](SD/FC) 0.422 0.060 -0.482 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 0.137 -0.238 -0.374 iso= -0.158 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3299 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5406 -1.5098 0.1158 + -3.2025 -1.0294 -0.1514 + 0.2411 -0.1462 -2.9239 +Paramagnetic contribution to J (Hz): + 1.5606 1.4770 -0.1130 + 3.0608 1.0593 0.1425 + -0.2303 0.1377 2.8405 +Fermi-contact contribution to J (Hz): + 3.1711 0.0000 0.0000 + 0.0000 3.1711 0.0000 + 0.0000 0.0000 3.1711 +Spin-dipolar contribution to J (Hz): + 0.0227 0.0453 -0.0033 + -0.0365 0.0216 -0.0017 + 0.0028 -0.0013 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0853 0.1614 -0.0130 + 0.1614 -0.1118 0.0235 + -0.0130 0.0235 0.1969 + +Total spin-spin coupling tensor J (Hz): + 3.1284 0.1739 -0.0135 + -0.0168 3.1108 0.0130 + 0.0006 0.0137 3.2858 + + Diagonalized JT*J matrix: + + J[17,19](DSO) 1.097 -3.656 -2.935 iso= -1.831 + J[17,19](PSO) -0.985 3.594 2.851 iso= 1.820 + J[17,19](FC) 3.171 3.171 3.171 iso= 3.171 + J[17,19](SD) 0.018 0.027 0.001 iso= 0.015 + J[17,19](SD/FC) -0.262 0.063 0.199 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 3.040 3.198 3.287 iso= 3.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2857 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.2490 5.4261 -0.3889 + -2.9557 0.3524 0.1801 + 0.2236 0.2153 2.9639 +Paramagnetic contribution to J (Hz): + -3.2318 -5.2812 0.3844 + 3.1794 -1.0590 -0.1595 + -0.2340 -0.1951 -3.4032 +Fermi-contact contribution to J (Hz): + 0.2675 0.0000 0.0000 + 0.0000 0.2675 0.0000 + 0.0000 0.0000 0.2675 +Spin-dipolar contribution to J (Hz): + 0.2075 -0.1950 0.0152 + 0.1268 0.2440 -0.0119 + -0.0090 -0.0126 0.0778 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7199 0.0680 -0.0012 + 0.0680 -0.5865 0.0334 + -0.0012 0.0334 -0.1334 + +Total spin-spin coupling tensor J (Hz): + 2.2122 0.0179 0.0095 + 0.4185 -0.7816 0.0420 + -0.0205 0.0409 -0.2274 + + Diagonalized JT*J matrix: + + J[18,19](DSO) 2.979 0.514 4.072 iso= 2.522 + J[18,19](PSO) -3.416 -1.191 -3.086 iso= -2.565 + J[18,19](FC) 0.268 0.268 0.268 iso= 0.268 + J[18,19](SD) 0.077 0.240 0.212 iso= 0.176 + J[18,19](SD/FC) -0.131 -0.575 0.706 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -0.224 -0.744 2.171 iso= 0.401 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 12 H 13 H 14 H 15 H 16 H 17 H + 12 H 0.000 0.406 0.060 0.000 0.000 0.000 + 13 H 0.406 0.000 16.703 -0.092 0.014 0.000 + 14 H 0.060 16.703 0.000 -0.458 0.000 0.000 + 15 H 0.000 -0.092 -0.458 0.000 8.186 1.097 + 16 H 0.000 0.014 0.000 8.186 0.000 8.668 + 17 H 0.000 0.000 0.000 1.097 8.668 0.000 + 18 H 0.000 0.000 0.024 0.000 0.000 -0.158 + 19 H 0.000 0.291 -0.344 1.670 0.265 3.175 + 18 H 19 H + 12 H 0.000 0.000 + 13 H 0.000 0.291 + 14 H 0.024 -0.344 + 15 H 0.000 1.670 + 16 H 0.000 0.265 + 17 H -0.158 3.175 + 18 H 0.000 0.401 + 19 H 0.401 0.000 + +NMR spin-spin coupling calculation done in 4.0 sec + +Maximum memory used throughout the entire PROP-calculation: 189.0 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_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 ... 228.687 sec (= 3.811 min) +Startup calculation ... 9.210 sec (= 0.153 min) 4.0 % +SCF iterations ... 130.290 sec (= 2.171 min) 57.0 % +Property integrals ... 6.659 sec (= 0.111 min) 2.9 % +SCF Response ... 77.460 sec (= 1.291 min) 33.9 % +Property calculations ... 5.068 sec (= 0.084 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 49 seconds 482 msec diff --git a/Vanilla/m-Coumaricacid/output b/Vanilla/m-Coumaricacid/output new file mode 100644 index 0000000..c0dc572 --- /dev/null +++ b/Vanilla/m-Coumaricacid/output @@ -0,0 +1,95 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 20 + +Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 12 5.93 1.00 + 13 6.75 1.00 + 13 6.54 1.00 + 14 7.87 1.00 + 14 7.66 1.00 + 15 7.50 1.00 + 15 7.40 1.00 + 15 7.49 2.00 + 15 7.39 2.00 + 15 7.47 1.00 + 15 7.37 1.00 + 16 7.31 1.00 + 16 7.21 2.00 + 16 7.10 1.00 + 17 6.93 1.00 + 17 6.91 1.00 + 17 6.82 1.00 + 17 6.80 1.00 + 17 6.89 1.00 + 17 6.87 1.00 + 17 6.78 1.00 + 17 6.76 1.00 + 18 4.31 1.00 + 19 6.46 1.00 + 19 6.44 1.00 + 19 6.42 1.00 + 19 6.40 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 172.55 1.00 + 2 118.60 1.00 + 3 153.69 1.00 + 4 141.29 1.00 + 5 121.09 1.00 + 6 134.46 1.00 + 7 121.69 1.00 + 8 164.15 1.00 + 10 122.36 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 193.1746 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 89.87 5.00 + 9 0.00 5.00 + 11 255.32 5.00 + +----------------------------------------------------- +Total time ... 0.016 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +