Job execution start: Fri 13 Mar 20:11:24 GMT 2026 PBS Job ID is: 1911440.pbs-7 with array index -1 PBS Job name is: C14H14 The output file name is: /rds/general/user/rzepa/home/C13Cl2/C14H14.out Original temporary directory is: /var/tmp/pbs.1911440.pbs-7 Temporary directory is: /dev/shm/1911440-C14H14 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1911440-C14H14-ZMyf ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.6G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 373M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 373M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 6.6G 857G 1% /var /dev/sda4 10G 106M 9.9G 2% /tmp /dev/sda2 1014M 246M 769M 25% /boot /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125352 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125352 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : 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Checking file: /rds/general/user/rzepa/home/C13Cl2/1.70000000 File not found: /rds/general/user/rzepa/home/C13Cl2/1.70000000 Checking file: /rds/general/user/rzepa/home/C13Cl2/-1.15620000 File not found: /rds/general/user/rzepa/home/C13Cl2/-1.15620000 Checking file: /rds/general/user/rzepa/home/C13Cl2/3.33180000 File not found: /rds/general/user/rzepa/home/C13Cl2/3.33180000 Checking file: /rds/general/user/rzepa/home/C13Cl2/0.00000000 File not found: /rds/general/user/rzepa/home/C13Cl2/0.00000000 Checking file: /rds/general/user/rzepa/home/C13Cl2/0.00000000 File not found: /rds/general/user/rzepa/home/C13Cl2/0.00000000 Checking file: /rds/general/user/rzepa/home/C13Cl2/4.12760000 File not found: /rds/general/user/rzepa/home/C13Cl2/4.12760000 Input file: C14H14.inp # avogadro generated ORCA file # C14H14 | Geometry Optimization | # ! opt r2SCAN-3c def2-mTZVPP tightSCF freq %maxcore 4000 %pal nprocs 16 end * xyz 0 1 C -0.69740000 1.34810000 0.06910000 C 0.69740000 1.34810000 -0.06910000 C -1.40090000 1.30900000 1.27770000 C 1.40090000 1.30900000 -1.27770000 C -1.02100000 0.83650000 2.54030000 C 1.02100000 0.83650000 -2.54030000 C 1.40090000 -1.30900000 1.27770000 C -1.40090000 -1.30900000 -1.27770000 C 0.69740000 -1.34810000 0.06910000 C -0.69740000 -1.34810000 -0.06910000 C -1.02100000 -0.83650000 -2.54030000 C 0.00000000 0.00000000 -3.03640000 C 1.02100000 -0.83650000 2.54030000 C 0.00000000 0.00000000 3.03640000 H -1.27880000 1.51730000 -0.83380000 H 1.27880000 1.51730000 0.83380000 H -2.41940000 1.69690000 1.23430000 H 2.41940000 1.69690000 -1.23430000 H -1.70000000 1.15620000 3.33180000 H 1.70000000 1.15620000 -3.33180000 H 2.41940000 -1.69690000 1.23430000 H -2.41940000 -1.69690000 -1.23430000 H 1.27880000 -1.51730000 -0.83380000 H -1.27880000 -1.51730000 0.83380000 H -1.70000000 -1.15620000 -3.33180000 H 0.00000000 0.00000000 -4.12760000 H 1.70000000 -1.15620000 3.33180000 H 0.00000000 0.00000000 4.12760000 * End of input file. ***************** * 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 Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Fri Mar 13 20:11:36 2026 * Host name: cx3-5-8 * Process ID: 135338 * Working dir.: /var/tmp/pbs.1911440.pbs-7 *********************************** NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes the geometrical counterpoise correction gCP Please cite in your paper: H.Kruse, S. Grimme J.Chem.Phys., 136, (2012), 154101 Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-mTZVPP Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 064103 (2021). DOI: 10.1063/5.0040021 ----- AuxJ basis set information ----- Your calculation utilizes the basis: def2-mTZVPP/J Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes J. Chem. Phys. 154, 000000 (2021). DOI: 10.1063/5.0040021 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: SCAN, rSCAN, or r2SCAN functional requested. ===> : libXC variant has now been activated. WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = C14H14.inp | 1> # avogadro generated ORCA file | 2> # C14H14 | Geometry Optimization | | 3> # | 4> ! opt r2SCAN-3c def2-mTZVPP tightSCF freq | 5> | 6> %maxcore 4000 | 7> | 8> %pal | 9> nprocs 16 | 10> end | 11> | 12> * xyz 0 1 | 13> C -0.69740000 1.34810000 0.06910000 | 14> C 0.69740000 1.34810000 -0.06910000 | 15> C -1.40090000 1.30900000 1.27770000 | 16> C 1.40090000 1.30900000 -1.27770000 | 17> C -1.02100000 0.83650000 2.54030000 | 18> C 1.02100000 0.83650000 -2.54030000 | 19> C 1.40090000 -1.30900000 1.27770000 | 20> C -1.40090000 -1.30900000 -1.27770000 | 21> C 0.69740000 -1.34810000 0.06910000 | 22> C -0.69740000 -1.34810000 -0.06910000 | 23> C -1.02100000 -0.83650000 -2.54030000 | 24> C 0.00000000 0.00000000 -3.03640000 | 25> C 1.02100000 -0.83650000 2.54030000 | 26> C 0.00000000 0.00000000 3.03640000 | 27> H -1.27880000 1.51730000 -0.83380000 | 28> H 1.27880000 1.51730000 0.83380000 | 29> H -2.41940000 1.69690000 1.23430000 | 30> H 2.41940000 1.69690000 -1.23430000 | 31> H -1.70000000 1.15620000 3.33180000 | 32> H 1.70000000 1.15620000 -3.33180000 | 33> H 2.41940000 -1.69690000 1.23430000 | 34> H -2.41940000 -1.69690000 -1.23430000 | 35> H 1.27880000 -1.51730000 -0.83380000 | 36> H -1.27880000 -1.51730000 0.83380000 | 37> H -1.70000000 -1.15620000 -3.33180000 | 38> H 0.00000000 0.00000000 -4.12760000 | 39> H 1.70000000 -1.15620000 3.33180000 | 40> H 0.00000000 0.00000000 4.12760000 | 41> * | 42> | 43> | 44> | 45> ****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 .... 84 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 .... 126 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4016 0.598665 2. B(C 2,C 0) 1.3990 0.604513 3. B(C 3,C 1) 1.3990 0.604513 4. B(C 4,C 2) 1.4006 0.600888 5. B(C 5,C 3) 1.4006 0.600888 6. B(C 8,C 6) 1.3990 0.604513 7. B(C 9,C 7) 1.3990 0.604513 8. B(C 9,C 8) 1.4016 0.598665 9. B(C 10,C 7) 1.4006 0.600888 10. B(C 11,C 10) 1.4101 0.580394 11. B(C 11,C 5) 1.4101 0.580394 12. B(C 12,C 6) 1.4006 0.600888 13. B(C 13,C 12) 1.4101 0.580394 14. B(C 13,C 4) 1.4101 0.580394 15. B(H 14,C 0) 1.0871 0.363897 16. B(H 15,C 1) 1.0871 0.363897 17. B(H 16,C 2) 1.0907 0.359135 18. B(H 17,C 3) 1.0907 0.359135 19. B(H 18,C 4) 1.0907 0.359118 20. B(H 19,C 5) 1.0907 0.359118 21. B(H 20,C 6) 1.0907 0.359135 22. B(H 21,C 7) 1.0907 0.359135 23. B(H 22,C 8) 1.0871 0.363897 24. B(H 23,C 9) 1.0871 0.363897 25. B(H 24,C 10) 1.0907 0.359118 26. B(H 25,C 11) 1.0912 0.358516 27. B(H 26,C 12) 1.0907 0.359118 28. B(H 27,C 13) 1.0912 0.358516 29. A(C 1,C 0,C 2) 125.8451 0.429387 30. A(C 2,C 0,H 14) 116.9312 0.352026 31. A(C 1,C 0,H 14) 116.7630 0.351448 32. A(C 0,C 1,H 15) 116.7630 0.351448 33. A(C 0,C 1,C 3) 125.8451 0.429387 34. A(C 3,C 1,H 15) 116.9312 0.352026 35. A(C 4,C 2,H 16) 114.1494 0.350886 36. A(C 0,C 2,H 16) 115.1665 0.351243 37. A(C 0,C 2,C 4) 130.6785 0.429673 38. A(C 1,C 3,H 17) 115.1665 0.351243 39. A(C 5,C 3,H 17) 114.1494 0.350886 40. A(C 1,C 3,C 5) 130.6785 0.429673 41. A(C 2,C 4,C 13) 135.5353 0.426548 42. A(C 13,C 4,H 18) 111.6738 0.348835 43. A(C 2,C 4,H 18) 112.7318 0.350883 44. A(C 11,C 5,H 19) 111.6738 0.348835 45. A(C 3,C 5,H 19) 112.7318 0.350883 46. A(C 3,C 5,C 11) 135.5353 0.426548 47. A(C 8,C 6,H 20) 115.1665 0.351243 48. A(C 8,C 6,C 12) 130.6785 0.429673 49. A(C 12,C 6,H 20) 114.1494 0.350886 50. A(C 10,C 7,H 21) 114.1494 0.350886 51. A(C 9,C 7,C 10) 130.6785 0.429673 52. A(C 9,C 7,H 21) 115.1665 0.351243 53. A(C 6,C 8,H 22) 116.9312 0.352026 54. A(C 6,C 8,C 9) 125.8451 0.429387 55. A(C 9,C 8,H 22) 116.7630 0.351448 56. A(C 7,C 9,C 8) 125.8451 0.429387 57. A(C 8,C 9,H 23) 116.7630 0.351448 58. A(C 7,C 9,H 23) 116.9312 0.352026 59. A(C 7,C 10,C 11) 135.5353 0.426548 60. A(C 11,C 10,H 24) 111.6738 0.348835 61. A(C 7,C 10,H 24) 112.7318 0.350883 62. A(C 5,C 11,C 10) 138.8018 0.423907 63. A(C 10,C 11,H 25) 110.5991 0.348736 64. A(C 5,C 11,H 25) 110.5991 0.348736 65. A(C 6,C 12,C 13) 135.5353 0.426548 66. A(C 13,C 12,H 26) 111.6738 0.348835 67. A(C 6,C 12,H 26) 112.7318 0.350883 68. A(C 4,C 13,C 12) 138.8018 0.423907 69. A(C 12,C 13,H 27) 110.5991 0.348736 70. A(C 4,C 13,H 27) 110.5991 0.348736 71. D(H 15,C 1,C 0,C 2) -12.0144 0.024701 72. D(C 3,C 1,C 0,C 2) 176.0482 0.024701 73. D(C 3,C 1,C 0,H 14) -12.0144 0.024701 74. D(H 15,C 1,C 0,H 14) 159.9230 0.024701 75. D(C 4,C 2,C 0,C 1) -23.7387 0.025213 76. D(C 4,C 2,C 0,H 14) 164.3360 0.025213 77. D(H 16,C 2,C 0,C 1) 157.1896 0.025213 78. D(H 16,C 2,C 0,H 14) -14.7357 0.025213 79. D(H 17,C 3,C 1,H 15) -14.7357 0.025213 80. D(C 5,C 3,C 1,H 15) 164.3360 0.025213 81. D(C 5,C 3,C 1,C 0) -23.7387 0.025213 82. D(H 17,C 3,C 1,C 0) 157.1896 0.025213 83. D(C 13,C 4,C 2,H 16) 162.3632 0.024895 84. D(C 13,C 4,C 2,C 0) -16.7160 0.024895 85. D(H 18,C 4,C 2,C 0) 166.4056 0.024895 86. D(H 18,C 4,C 2,H 16) -14.5152 0.024895 87. D(H 19,C 5,C 3,H 17) -14.5152 0.024895 88. D(H 19,C 5,C 3,C 1) 166.4056 0.024895 89. D(C 11,C 5,C 3,H 17) 162.3632 0.024895 90. D(C 11,C 5,C 3,C 1) -16.7160 0.024895 91. D(H 22,C 8,C 6,H 20) -14.7357 0.025213 92. D(H 22,C 8,C 6,C 12) 164.3360 0.025213 93. D(C 9,C 8,C 6,H 20) 157.1896 0.025213 94. D(C 9,C 8,C 6,C 12) -23.7387 0.025213 95. D(C 7,C 9,C 8,H 22) -12.0144 0.024701 96. D(C 7,C 9,C 8,C 6) 176.0482 0.024701 97. D(H 23,C 9,C 7,H 21) -14.7357 0.025213 98. D(H 23,C 9,C 7,C 10) 164.3360 0.025213 99. D(C 8,C 9,C 7,H 21) 157.1896 0.025213 100. D(H 23,C 9,C 8,C 6) -12.0144 0.024701 101. D(C 8,C 9,C 7,C 10) -23.7387 0.025213 102. D(H 23,C 9,C 8,H 22) 159.9230 0.024701 103. D(H 24,C 10,C 7,H 21) -14.5152 0.024895 104. D(H 24,C 10,C 7,C 9) 166.4056 0.024895 105. D(C 11,C 10,C 7,H 21) 162.3632 0.024895 106. D(C 11,C 10,C 7,C 9) -16.7160 0.024895 107. D(H 25,C 11,C 10,H 24) -10.4023 0.023145 108. D(C 5,C 11,C 10,H 24) 169.5977 0.023145 109. D(C 5,C 11,C 10,C 7) -7.3041 0.023145 110. D(H 25,C 11,C 5,H 19) -10.4023 0.023145 111. D(H 25,C 11,C 5,C 3) 172.6959 0.023145 112. D(H 25,C 11,C 10,C 7) 172.6959 0.023145 113. D(C 10,C 11,C 5,H 19) 169.5977 0.023145 114. D(C 10,C 11,C 5,C 3) -7.3041 0.023145 115. D(H 26,C 12,C 6,H 20) -14.5152 0.024895 116. D(H 26,C 12,C 6,C 8) 166.4056 0.024895 117. D(C 13,C 12,C 6,H 20) 162.3632 0.024895 118. D(C 13,C 12,C 6,C 8) -16.7160 0.024895 119. D(H 27,C 13,C 12,H 26) -10.4023 0.023145 120. D(C 4,C 13,C 12,H 26) 169.5977 0.023145 121. D(C 4,C 13,C 12,C 6) -7.3041 0.023145 122. D(H 27,C 13,C 4,H 18) -10.4023 0.023145 123. D(H 27,C 13,C 4,C 2) 172.6959 0.023145 124. D(H 27,C 13,C 12,C 6) 172.6959 0.023145 125. D(C 12,C 13,C 4,H 18) 169.5977 0.023145 126. D(C 12,C 13,C 4,C 2) -7.3041 0.023145 ----------------------------------------------------------------- Number of atoms .... 28 Number of degrees of freedom .... 126 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.697400 1.348100 0.069100 C 0.697400 1.348100 -0.069100 C -1.400900 1.309000 1.277700 C 1.400900 1.309000 -1.277700 C -1.021000 0.836500 2.540300 C 1.021000 0.836500 -2.540300 C 1.400900 -1.309000 1.277700 C -1.400900 -1.309000 -1.277700 C 0.697400 -1.348100 0.069100 C -0.697400 -1.348100 -0.069100 C -1.021000 -0.836500 -2.540300 C 0.000000 0.000000 -3.036400 C 1.021000 -0.836500 2.540300 C 0.000000 0.000000 3.036400 H -1.278800 1.517300 -0.833800 H 1.278800 1.517300 0.833800 H -2.419400 1.696900 1.234300 H 2.419400 1.696900 -1.234300 H -1.700000 1.156200 3.331800 H 1.700000 1.156200 -3.331800 H 2.419400 -1.696900 1.234300 H -2.419400 -1.696900 -1.234300 H 1.278800 -1.517300 -0.833800 H -1.278800 -1.517300 0.833800 H -1.700000 -1.156200 -3.331800 H 0.000000 0.000000 -4.127600 H 1.700000 -1.156200 3.331800 H 0.000000 0.000000 4.127600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.317895 2.547540 0.130580 1 C 6.0000 0 12.011 1.317895 2.547540 -0.130580 2 C 6.0000 0 12.011 -2.647317 2.473652 2.414503 3 C 6.0000 0 12.011 2.647317 2.473652 -2.414503 4 C 6.0000 0 12.011 -1.929410 1.580756 4.800471 5 C 6.0000 0 12.011 1.929410 1.580756 -4.800471 6 C 6.0000 0 12.011 2.647317 -2.473652 2.414503 7 C 6.0000 0 12.011 -2.647317 -2.473652 -2.414503 8 C 6.0000 0 12.011 1.317895 -2.547540 0.130580 9 C 6.0000 0 12.011 -1.317895 -2.547540 -0.130580 10 C 6.0000 0 12.011 -1.929410 -1.580756 -4.800471 11 C 6.0000 0 12.011 0.000000 0.000000 -5.737964 12 C 6.0000 0 12.011 1.929410 -1.580756 4.800471 13 C 6.0000 0 12.011 0.000000 0.000000 5.737964 14 H 1.0000 0 1.008 -2.416582 2.867281 -1.575654 15 H 1.0000 0 1.008 2.416582 2.867281 1.575654 16 H 1.0000 0 1.008 -4.572003 3.206676 2.332489 17 H 1.0000 0 1.008 4.572003 3.206676 -2.332489 18 H 1.0000 0 1.008 -3.212534 2.184901 6.296190 19 H 1.0000 0 1.008 3.212534 2.184901 -6.296190 20 H 1.0000 0 1.008 4.572003 -3.206676 2.332489 21 H 1.0000 0 1.008 -4.572003 -3.206676 -2.332489 22 H 1.0000 0 1.008 2.416582 -2.867281 -1.575654 23 H 1.0000 0 1.008 -2.416582 -2.867281 1.575654 24 H 1.0000 0 1.008 -3.212534 -2.184901 -6.296190 25 H 1.0000 0 1.008 0.000000 0.000000 -7.800034 26 H 1.0000 0 1.008 3.212534 -2.184901 6.296190 27 H 1.0000 0 1.008 0.000000 0.000000 7.800034 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.401629865549 0.00000000 0.00000000 C 1 2 0 1.398983566737 125.84511368 0.00000000 C 2 1 3 1.398983566737 125.84511368 176.04820269 C 3 1 2 1.400620940869 130.67848405 336.26130689 C 4 2 1 1.400620940869 130.67848405 336.26130689 C 2 1 3 3.060876165414 100.68048703 60.07797403 C 1 2 3 3.060876165414 100.68048703 244.02977134 C 7 2 1 1.398983566737 61.87216486 67.77028920 C 8 1 2 1.398983566737 61.87216486 67.77028920 C 8 1 2 1.400620940869 92.37597662 291.91702188 C 6 4 2 1.410066828204 135.53529201 343.28400747 C 7 2 1 1.400620940869 92.37597662 291.91702188 C 5 3 1 1.410066828204 135.53529201 343.28400747 H 1 2 3 1.087144429227 116.76295275 171.93741294 H 2 1 3 1.087144429227 116.76295275 347.98561563 H 3 1 2 1.090730131609 115.16648412 157.18962220 H 4 2 1 1.090730131609 115.16648412 157.18962220 H 5 3 1 1.090743480384 112.73178969 166.40561559 H 6 4 2 1.090743480384 112.73178969 166.40561559 H 7 2 1 1.090730131609 120.38634197 171.98296847 H 8 1 2 1.090730131609 120.38634197 171.98296847 H 9 7 2 1.087144429227 116.93122546 97.75621347 H 10 8 1 1.087144429227 116.93122546 97.75621347 H 11 8 1 1.090743480384 112.73178969 220.49552983 H 12 6 4 1.091200000000 110.59912153 172.69585992 H 13 7 2 1.090743480384 112.73178969 220.49552983 H 14 5 3 1.091200000000 110.59912153 172.69585992 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.648696587013 0.00000000 0.00000000 C 1 2 0 2.643695806989 125.84511368 0.00000000 C 2 1 3 2.643695806989 125.84511368 176.04820269 C 3 1 2 2.646789995677 130.67848405 336.26130689 C 4 2 1 2.646789995677 130.67848405 336.26130689 C 2 1 3 5.784217682480 100.68048703 60.07797403 C 1 2 3 5.784217682480 100.68048703 244.02977134 C 7 2 1 2.643695806989 61.87216486 67.77028920 C 8 1 2 2.643695806989 61.87216486 67.77028920 C 8 1 2 2.646789995677 92.37597662 291.91702188 C 6 4 2 2.664640135832 135.53529201 343.28400747 C 7 2 1 2.646789995677 92.37597662 291.91702188 C 5 3 1 2.664640135832 135.53529201 343.28400747 H 1 2 3 2.054405239258 116.76295275 171.93741294 H 2 1 3 2.054405239258 116.76295275 347.98561563 H 3 1 2 2.061181234757 115.16648412 157.18962220 H 4 2 1 2.061181234757 115.16648412 157.18962220 H 5 3 1 2.061206460286 112.73178969 166.40561559 H 6 4 2 2.061206460286 112.73178969 166.40561559 H 7 2 1 2.061181234757 120.38634197 171.98296847 H 8 1 2 2.061181234757 120.38634197 171.98296847 H 9 7 2 2.054405239258 116.93122546 97.75621347 H 10 8 1 2.054405239258 116.93122546 97.75621347 H 11 8 1 2.061206460286 112.73178969 220.49552983 H 12 6 4 2.062069157335 110.59912153 172.69585992 H 13 7 2 2.061206460286 112.73178969 220.49552983 H 14 5 3 2.062069157335 110.59912153 172.69585992 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12159 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 29605 la=0 lb=0: 4041 shell pairs la=1 lb=0: 4750 shell pairs la=1 lb=1: 1424 shell pairs la=2 lb=0: 1152 shell pairs la=2 lb=1: 696 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 16.42 MB left = 3983.58 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 825.242963426880 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.379e-05 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.101 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 ... 128204 Total number of batches ... 2020 Average number of points per batch ... 63 Average number of grid points per atom ... 4579 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 37.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 574 General Settings: Integral files IntName .... C14H14 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 98 Basis Dimension Dim .... 336 Nuclear Repulsion ENuc .... 825.2429634269 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 COSX micro iterations for RIJONX calc.... off 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 ( 0.1 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 = 97.983513838 EX = -75.629590829 EC = -3.216983388 EX+EC = -78.846574217 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 20.4 MB ************************************************************ * Program running with 16 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 -541.3639695366583737 0.00e+00 8.24e-03 4.17e-02 1.22e-01 0.700 0.7 Warning: op=0 Small HOMO/LUMO gap ( 0.092) - skipping pre-diagonalization Will do a full diagonalization 2 -541.4922112109185264 -1.28e-01 6.11e-03 2.16e-02 6.61e-02 0.700 0.5 ***Turning on AO-DIIS*** 3 -541.5465337875924661 -5.43e-02 3.44e-03 2.36e-02 2.72e-02 0.700 0.4 4 -541.5781099350064096 -3.16e-02 7.56e-03 5.68e-02 1.39e-02 0.000 0.4 5 -541.6461885357826986 -6.81e-02 1.47e-03 5.64e-03 3.90e-03 0.000 0.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -541.6465440565979179 -3.56e-04 4.62e-04 1.91e-03 7.62e-04 0.5 *** Restarting incremental Fock matrix formation *** 7 -541.6465598639343852 -1.58e-05 2.72e-04 1.09e-03 2.75e-04 0.5 8 -541.6465541372398320 5.73e-06 9.40e-05 3.90e-04 7.04e-04 0.4 9 -541.6465625012866667 -8.36e-06 5.33e-05 1.95e-04 4.65e-05 0.4 10 -541.6465624879757570 1.33e-08 1.82e-05 5.11e-05 4.80e-05 0.4 11 -541.6465626669245239 -1.79e-07 9.02e-06 4.12e-05 7.93e-06 0.3 12 -541.6465626633299735 3.59e-09 3.98e-06 1.29e-05 1.14e-05 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64656266994677 Eh -14738.95228 eV Components: Nuclear Repulsion : 825.24296342687978 Eh 22456.00268 eV Electronic Energy : -1366.88952609682656 Eh -37194.95496 eV One Electron Energy: -2367.41914147287935 Eh -64420.74993 eV Two Electron Energy: 1000.52961537605290 Eh 27225.79497 eV Virial components: Potential Energy : -1080.56283382354013 Eh -29403.60956 eV Kinetic Energy : 538.91627115359324 Eh 14664.65727 eV Virial Ratio : 2.00506626291039 DFT components: N(Alpha) : 48.999977030573 electrons N(Beta) : 48.999977030573 electrons N(Total) : 97.999954061146 electrons E(X) : -77.708726404991 Eh E(C) : -3.124090434201 Eh E(XC) : -80.832816839192 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.5946e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2874e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9817e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.6225e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1442e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8732e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.049079 -273.4493 1 2.0000 -10.049077 -273.4493 2 2.0000 -10.043555 -273.2990 3 2.0000 -10.043546 -273.2988 4 2.0000 -10.043539 -273.2986 5 2.0000 -10.043538 -273.2986 6 2.0000 -10.042720 -273.2763 7 2.0000 -10.042716 -273.2762 8 2.0000 -10.042710 -273.2760 9 2.0000 -10.042708 -273.2760 10 2.0000 -10.042285 -273.2645 11 2.0000 -10.042283 -273.2644 12 2.0000 -10.041884 -273.2536 13 2.0000 -10.041882 -273.2535 14 2.0000 -0.806753 -21.9529 15 2.0000 -0.780251 -21.2317 16 2.0000 -0.778013 -21.1708 17 2.0000 -0.745264 -20.2797 18 2.0000 -0.741409 -20.1748 19 2.0000 -0.685136 -18.6435 20 2.0000 -0.681953 -18.5569 21 2.0000 -0.626970 -17.0607 22 2.0000 -0.620720 -16.8907 23 2.0000 -0.557821 -15.1791 24 2.0000 -0.551655 -15.0113 25 2.0000 -0.503556 -13.7025 26 2.0000 -0.486712 -13.2441 27 2.0000 -0.486158 -13.2290 28 2.0000 -0.454040 -12.3551 29 2.0000 -0.451606 -12.2888 30 2.0000 -0.434889 -11.8339 31 2.0000 -0.427218 -11.6252 32 2.0000 -0.403877 -10.9900 33 2.0000 -0.386908 -10.5283 34 2.0000 -0.386300 -10.5117 35 2.0000 -0.372045 -10.1238 36 2.0000 -0.348371 -9.4796 37 2.0000 -0.333458 -9.0739 38 2.0000 -0.331360 -9.0168 39 2.0000 -0.330816 -9.0020 40 2.0000 -0.322318 -8.7707 41 2.0000 -0.309356 -8.4180 42 2.0000 -0.307727 -8.3737 43 2.0000 -0.306195 -8.3320 44 2.0000 -0.304032 -8.2731 45 2.0000 -0.252601 -6.8736 46 2.0000 -0.233873 -6.3640 47 2.0000 -0.201426 -5.4811 48 2.0000 -0.189452 -5.1553 49 0.0000 -0.096703 -2.6314 50 0.0000 -0.085453 -2.3253 51 0.0000 -0.022835 -0.6214 52 0.0000 -0.010493 -0.2855 53 0.0000 0.062034 1.6880 54 0.0000 0.067217 1.8291 55 0.0000 0.084916 2.3107 56 0.0000 0.085020 2.3135 57 0.0000 0.086322 2.3490 58 0.0000 0.097739 2.6596 59 0.0000 0.103292 2.8107 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.111649 1 C : -0.111652 2 C : -0.191991 3 C : -0.191988 4 C : -0.157512 5 C : -0.157515 6 C : -0.191988 7 C : -0.191991 8 C : -0.111655 9 C : -0.111650 10 C : -0.157510 11 C : -0.169637 12 C : -0.157512 13 C : -0.169638 14 H : 0.179007 15 H : 0.179007 16 H : 0.152456 17 H : 0.152456 18 H : 0.144557 19 H : 0.144557 20 H : 0.152456 21 H : 0.152456 22 H : 0.179007 23 H : 0.179007 24 H : 0.144557 25 H : 0.139905 26 H : 0.144557 27 H : 0.139905 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.156204 s : 3.156204 pz : 1.001154 p : 2.915819 px : 0.940646 py : 0.974019 dz2 : 0.009502 d : 0.039626 dxz : 0.013934 dyz : 0.003664 dx2y2 : 0.006598 dxy : 0.005929 1 C s : 3.156208 s : 3.156208 pz : 1.001154 p : 2.915818 px : 0.940647 py : 0.974018 dz2 : 0.009502 d : 0.039626 dxz : 0.013934 dyz : 0.003664 dx2y2 : 0.006598 dxy : 0.005929 2 C s : 3.218876 s : 3.218876 pz : 0.887303 p : 2.933873 px : 1.032237 py : 1.014334 dz2 : 0.013295 d : 0.039242 dxz : 0.010790 dyz : 0.008180 dx2y2 : 0.003680 dxy : 0.003297 3 C s : 3.218874 s : 3.218874 pz : 0.887302 p : 2.933873 px : 1.032237 py : 1.014334 dz2 : 0.013295 d : 0.039242 dxz : 0.010790 dyz : 0.008180 dx2y2 : 0.003680 dxy : 0.003297 4 C s : 3.173778 s : 3.173778 pz : 0.968032 p : 2.944990 px : 0.970479 py : 1.006479 dz2 : 0.009068 d : 0.038745 dxz : 0.011789 dyz : 0.007818 dx2y2 : 0.005063 dxy : 0.005005 5 C s : 3.173779 s : 3.173779 pz : 0.968032 p : 2.944991 px : 0.970480 py : 1.006479 dz2 : 0.009068 d : 0.038745 dxz : 0.011789 dyz : 0.007818 dx2y2 : 0.005063 dxy : 0.005005 6 C s : 3.218875 s : 3.218875 pz : 0.887301 p : 2.933872 px : 1.032237 py : 1.014334 dz2 : 0.013295 d : 0.039242 dxz : 0.010790 dyz : 0.008180 dx2y2 : 0.003680 dxy : 0.003297 7 C s : 3.218877 s : 3.218877 pz : 0.887302 p : 2.933873 px : 1.032238 py : 1.014334 dz2 : 0.013295 d : 0.039242 dxz : 0.010790 dyz : 0.008180 dx2y2 : 0.003680 dxy : 0.003297 8 C s : 3.156211 s : 3.156211 pz : 1.001153 p : 2.915818 px : 0.940646 py : 0.974018 dz2 : 0.009502 d : 0.039626 dxz : 0.013934 dyz : 0.003664 dx2y2 : 0.006598 dxy : 0.005929 9 C s : 3.156205 s : 3.156205 pz : 1.001153 p : 2.915819 px : 0.940647 py : 0.974019 dz2 : 0.009502 d : 0.039626 dxz : 0.013934 dyz : 0.003664 dx2y2 : 0.006598 dxy : 0.005929 10 C s : 3.173777 s : 3.173777 pz : 0.968031 p : 2.944989 px : 0.970479 py : 1.006479 dz2 : 0.009068 d : 0.038745 dxz : 0.011789 dyz : 0.007818 dx2y2 : 0.005063 dxy : 0.005005 11 C s : 3.199519 s : 3.199519 pz : 1.053966 p : 2.930812 px : 0.897670 py : 0.979176 dz2 : 0.010854 d : 0.039306 dxz : 0.006812 dyz : 0.004627 dx2y2 : 0.008523 dxy : 0.008491 12 C s : 3.173779 s : 3.173779 pz : 0.968031 p : 2.944988 px : 0.970479 py : 1.006478 dz2 : 0.009068 d : 0.038745 dxz : 0.011789 dyz : 0.007818 dx2y2 : 0.005063 dxy : 0.005005 13 C s : 3.199518 s : 3.199518 pz : 1.053967 p : 2.930814 px : 0.897670 py : 0.979177 dz2 : 0.010854 d : 0.039306 dxz : 0.006812 dyz : 0.004627 dx2y2 : 0.008523 dxy : 0.008491 14 H s : 0.801897 s : 0.801897 pz : 0.009539 p : 0.019096 px : 0.005565 py : 0.003992 15 H s : 0.801897 s : 0.801897 pz : 0.009539 p : 0.019096 px : 0.005565 py : 0.003992 16 H s : 0.828617 s : 0.828617 pz : 0.002893 p : 0.018927 px : 0.010764 py : 0.005270 17 H s : 0.828617 s : 0.828617 pz : 0.002893 p : 0.018927 px : 0.010764 py : 0.005270 18 H s : 0.836466 s : 0.836466 pz : 0.007491 p : 0.018978 px : 0.006598 py : 0.004889 19 H s : 0.836465 s : 0.836465 pz : 0.007491 p : 0.018978 px : 0.006598 py : 0.004889 20 H s : 0.828617 s : 0.828617 pz : 0.002893 p : 0.018927 px : 0.010764 py : 0.005270 21 H s : 0.828617 s : 0.828617 pz : 0.002893 p : 0.018927 px : 0.010764 py : 0.005270 22 H s : 0.801897 s : 0.801897 pz : 0.009539 p : 0.019096 px : 0.005565 py : 0.003992 23 H s : 0.801897 s : 0.801897 pz : 0.009539 p : 0.019096 px : 0.005565 py : 0.003992 24 H s : 0.836465 s : 0.836465 pz : 0.007491 p : 0.018978 px : 0.006598 py : 0.004889 25 H s : 0.841176 s : 0.841176 pz : 0.011680 p : 0.018919 px : 0.003259 py : 0.003980 26 H s : 0.836466 s : 0.836466 pz : 0.007491 p : 0.018978 px : 0.006598 py : 0.004889 27 H s : 0.841176 s : 0.841176 pz : 0.011680 p : 0.018919 px : 0.003259 py : 0.003980 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.148383 1 C : -0.148383 2 C : -0.173912 3 C : -0.173912 4 C : -0.197770 5 C : -0.197770 6 C : -0.173912 7 C : -0.173912 8 C : -0.148383 9 C : -0.148383 10 C : -0.197770 11 C : -0.180029 12 C : -0.197770 13 C : -0.180029 14 H : 0.183529 15 H : 0.183529 16 H : 0.171950 17 H : 0.171950 18 H : 0.169660 19 H : 0.169660 20 H : 0.171950 21 H : 0.171950 22 H : 0.183529 23 H : 0.183529 24 H : 0.169660 25 H : 0.169880 26 H : 0.169660 27 H : 0.169880 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.918333 s : 2.918333 pz : 1.098623 p : 3.147789 px : 1.099333 py : 0.949833 dz2 : 0.020524 d : 0.082261 dxz : 0.031820 dyz : 0.006187 dx2y2 : 0.013127 dxy : 0.010603 1 C s : 2.918333 s : 2.918333 pz : 1.098623 p : 3.147789 px : 1.099333 py : 0.949833 dz2 : 0.020524 d : 0.082261 dxz : 0.031820 dyz : 0.006187 dx2y2 : 0.013127 dxy : 0.010603 2 C s : 2.916669 s : 2.916669 pz : 1.084991 p : 3.174743 px : 1.090335 py : 0.999418 dz2 : 0.029883 d : 0.082500 dxz : 0.023006 dyz : 0.015420 dx2y2 : 0.007550 dxy : 0.006641 3 C s : 2.916669 s : 2.916669 pz : 1.084991 p : 3.174743 px : 1.090335 py : 0.999418 dz2 : 0.029883 d : 0.082500 dxz : 0.023006 dyz : 0.015420 dx2y2 : 0.007550 dxy : 0.006641 4 C s : 2.913835 s : 2.913835 pz : 1.098049 p : 3.202567 px : 1.061034 py : 1.043484 dz2 : 0.018939 d : 0.081368 dxz : 0.026750 dyz : 0.016641 dx2y2 : 0.009295 dxy : 0.009742 5 C s : 2.913835 s : 2.913835 pz : 1.098049 p : 3.202567 px : 1.061034 py : 1.043484 dz2 : 0.018939 d : 0.081368 dxz : 0.026750 dyz : 0.016641 dx2y2 : 0.009295 dxy : 0.009742 6 C s : 2.916669 s : 2.916669 pz : 1.084991 p : 3.174743 px : 1.090335 py : 0.999418 dz2 : 0.029883 d : 0.082500 dxz : 0.023006 dyz : 0.015420 dx2y2 : 0.007550 dxy : 0.006641 7 C s : 2.916669 s : 2.916669 pz : 1.084991 p : 3.174743 px : 1.090335 py : 0.999418 dz2 : 0.029883 d : 0.082500 dxz : 0.023006 dyz : 0.015420 dx2y2 : 0.007550 dxy : 0.006641 8 C s : 2.918333 s : 2.918333 pz : 1.098623 p : 3.147789 px : 1.099333 py : 0.949833 dz2 : 0.020524 d : 0.082261 dxz : 0.031820 dyz : 0.006187 dx2y2 : 0.013127 dxy : 0.010603 9 C s : 2.918333 s : 2.918333 pz : 1.098623 p : 3.147789 px : 1.099333 py : 0.949833 dz2 : 0.020524 d : 0.082261 dxz : 0.031820 dyz : 0.006187 dx2y2 : 0.013127 dxy : 0.010603 10 C s : 2.913835 s : 2.913835 pz : 1.098049 p : 3.202567 px : 1.061034 py : 1.043484 dz2 : 0.018939 d : 0.081368 dxz : 0.026750 dyz : 0.016641 dx2y2 : 0.009295 dxy : 0.009742 11 C s : 2.917075 s : 2.917075 pz : 1.105132 p : 3.181145 px : 1.040039 py : 1.035974 dz2 : 0.025276 d : 0.081809 dxz : 0.014015 dyz : 0.009448 dx2y2 : 0.015512 dxy : 0.017557 12 C s : 2.913835 s : 2.913835 pz : 1.098049 p : 3.202567 px : 1.061034 py : 1.043484 dz2 : 0.018939 d : 0.081368 dxz : 0.026750 dyz : 0.016641 dx2y2 : 0.009295 dxy : 0.009742 13 C s : 2.917075 s : 2.917075 pz : 1.105132 p : 3.181145 px : 1.040039 py : 1.035974 dz2 : 0.025276 d : 0.081809 dxz : 0.014015 dyz : 0.009448 dx2y2 : 0.015512 dxy : 0.017557 14 H s : 0.771636 s : 0.771636 pz : 0.022809 p : 0.044835 px : 0.013013 py : 0.009013 15 H s : 0.771636 s : 0.771636 pz : 0.022809 p : 0.044835 px : 0.013013 py : 0.009013 16 H s : 0.784253 s : 0.784253 pz : 0.006172 p : 0.043797 px : 0.025786 py : 0.011838 17 H s : 0.784253 s : 0.784253 pz : 0.006172 p : 0.043797 px : 0.025786 py : 0.011838 18 H s : 0.786726 s : 0.786726 pz : 0.017538 p : 0.043614 px : 0.015242 py : 0.010834 19 H s : 0.786726 s : 0.786726 pz : 0.017538 p : 0.043614 px : 0.015242 py : 0.010834 20 H s : 0.784253 s : 0.784253 pz : 0.006172 p : 0.043797 px : 0.025786 py : 0.011838 21 H s : 0.784253 s : 0.784253 pz : 0.006172 p : 0.043797 px : 0.025786 py : 0.011838 22 H s : 0.771636 s : 0.771636 pz : 0.022809 p : 0.044835 px : 0.013013 py : 0.009013 23 H s : 0.771636 s : 0.771636 pz : 0.022809 p : 0.044835 px : 0.013013 py : 0.009013 24 H s : 0.786726 s : 0.786726 pz : 0.017538 p : 0.043614 px : 0.015242 py : 0.010834 25 H s : 0.786921 s : 0.786921 pz : 0.027981 p : 0.043199 px : 0.006757 py : 0.008461 26 H s : 0.786726 s : 0.786726 pz : 0.017538 p : 0.043614 px : 0.015242 py : 0.010834 27 H s : 0.786921 s : 0.786921 pz : 0.027981 p : 0.043199 px : 0.006757 py : 0.008461 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1116 6.0000 -0.1116 3.7447 3.7447 0.0000 1 C 6.1117 6.0000 -0.1117 3.7447 3.7447 0.0000 2 C 6.1920 6.0000 -0.1920 3.8365 3.8365 -0.0000 3 C 6.1920 6.0000 -0.1920 3.8365 3.8365 0.0000 4 C 6.1575 6.0000 -0.1575 3.8523 3.8523 0.0000 5 C 6.1575 6.0000 -0.1575 3.8523 3.8523 -0.0000 6 C 6.1920 6.0000 -0.1920 3.8365 3.8365 0.0000 7 C 6.1920 6.0000 -0.1920 3.8365 3.8365 -0.0000 8 C 6.1117 6.0000 -0.1117 3.7447 3.7447 0.0000 9 C 6.1116 6.0000 -0.1116 3.7447 3.7447 -0.0000 10 C 6.1575 6.0000 -0.1575 3.8523 3.8523 -0.0000 11 C 6.1696 6.0000 -0.1696 3.8649 3.8649 0.0000 12 C 6.1575 6.0000 -0.1575 3.8523 3.8523 0.0000 13 C 6.1696 6.0000 -0.1696 3.8649 3.8649 -0.0000 14 H 0.8210 1.0000 0.1790 0.9587 0.9587 0.0000 15 H 0.8210 1.0000 0.1790 0.9587 0.9587 0.0000 16 H 0.8475 1.0000 0.1525 0.9638 0.9638 0.0000 17 H 0.8475 1.0000 0.1525 0.9638 0.9638 0.0000 18 H 0.8554 1.0000 0.1446 0.9637 0.9637 -0.0000 19 H 0.8554 1.0000 0.1446 0.9637 0.9637 -0.0000 20 H 0.8475 1.0000 0.1525 0.9638 0.9638 -0.0000 21 H 0.8475 1.0000 0.1525 0.9638 0.9638 -0.0000 22 H 0.8210 1.0000 0.1790 0.9587 0.9587 0.0000 23 H 0.8210 1.0000 0.1790 0.9587 0.9587 -0.0000 24 H 0.8554 1.0000 0.1446 0.9637 0.9637 -0.0000 25 H 0.8601 1.0000 0.1399 0.9637 0.9637 0.0000 26 H 0.8554 1.0000 0.1446 0.9637 0.9637 -0.0000 27 H 0.8601 1.0000 0.1399 0.9637 0.9637 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3725 B( 0-C , 2-C ) : 1.3511 B( 0-C , 14-H ) : 0.9367 B( 1-C , 3-C ) : 1.3511 B( 1-C , 15-H ) : 0.9367 B( 2-C , 4-C ) : 1.4199 B( 2-C , 16-H ) : 0.9447 B( 3-C , 5-C ) : 1.4199 B( 3-C , 17-H ) : 0.9446 B( 4-C , 13-C ) : 1.4114 B( 4-C , 18-H ) : 0.9416 B( 5-C , 11-C ) : 1.4114 B( 5-C , 19-H ) : 0.9416 B( 6-C , 8-C ) : 1.3511 B( 6-C , 12-C ) : 1.4199 B( 6-C , 20-H ) : 0.9446 B( 7-C , 9-C ) : 1.3511 B( 7-C , 10-C ) : 1.4199 B( 7-C , 21-H ) : 0.9446 B( 8-C , 9-C ) : 1.3725 B( 8-C , 22-H ) : 0.9367 B( 9-C , 23-H ) : 0.9367 B( 10-C , 11-C ) : 1.4114 B( 10-C , 24-H ) : 0.9416 B( 11-C , 25-H ) : 0.9435 B( 12-C , 13-C ) : 1.4114 B( 12-C , 26-H ) : 0.9416 B( 13-C , 27-H ) : 0.9435 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 6 sec Total time .... 6.900 sec Sum of individual times .... 6.590 sec ( 95.5%) SCF preparation .... 1.317 sec ( 19.1%) Fock matrix formation .... 4.582 sec ( 66.4%) Startup .... 0.010 sec ( 0.2% of F) Split-RI-J .... 1.097 sec ( 23.9% of F) XC integration .... 3.550 sec ( 77.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.530 sec ( 14.9% of XC) Density eval. .... 1.061 sec ( 29.9% of XC) XC-Functional eval. .... 0.319 sec ( 9.0% of XC) XC-Potential eval. .... 0.861 sec ( 24.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.057 sec ( 0.8%) Total Energy calculation .... 0.023 sec ( 0.3%) Population analysis .... 0.034 sec ( 0.5%) Orbital Transformation .... 0.083 sec ( 1.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.302 sec ( 4.4%) SOSCF solution .... 0.193 sec ( 2.8%) Finished LeanSCF after 6.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 21.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013425142 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006523772 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.653464040417 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000072957 0.000145303 0.000010974 2 C : 0.000072957 0.000145303 -0.000010974 3 C : -0.000131586 0.000132487 0.000097972 4 C : 0.000131586 0.000132487 -0.000097972 5 C : -0.000084081 0.000074152 0.000155061 6 C : 0.000084081 0.000074152 -0.000155061 7 C : 0.000131586 -0.000132487 0.000097972 8 C : -0.000131586 -0.000132487 -0.000097972 9 C : 0.000072957 -0.000145303 0.000010974 10 C : -0.000072957 -0.000145303 -0.000010974 11 C : -0.000084081 -0.000074152 -0.000155061 12 C : 0.000000000 -0.000000000 -0.000181106 13 C : 0.000084081 -0.000074152 0.000155061 14 C : 0.000000000 -0.000000000 0.000181106 15 H : -0.000038480 0.000059196 -0.000013162 16 H : 0.000038480 0.000059196 0.000013162 17 H : -0.000059987 0.000050285 0.000025538 18 H : 0.000059987 0.000050285 -0.000025538 19 H : -0.000034551 0.000023920 0.000048790 20 H : 0.000034551 0.000023920 -0.000048790 21 H : 0.000059987 -0.000050285 0.000025538 22 H : -0.000059987 -0.000050285 -0.000025538 23 H : 0.000038480 -0.000059196 -0.000013162 24 H : -0.000038480 -0.000059196 0.000013162 25 H : -0.000034551 -0.000023920 -0.000048790 26 H : 0.000000000 0.000000000 -0.000062162 27 H : 0.000034551 -0.000023920 0.000048790 28 H : 0.000000000 -0.000000000 0.000062162 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 ... 0.0007537897 RMS gradient ... 0.0000822452 MAX gradient ... 0.0001811060 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003054885 0.001882088 -0.001722364 2 C : 0.003054883 0.001882088 0.001722370 3 C : -0.003310667 0.001807951 0.000340041 4 C : 0.003310675 0.001807949 -0.000340039 5 C : -0.001980247 0.001102395 0.002784269 6 C : 0.001980245 0.001102396 -0.002784269 7 C : 0.003310670 -0.001807944 0.000340041 8 C : -0.003310668 -0.001807950 -0.000340049 9 C : 0.003054880 -0.001882084 -0.001722361 10 C : -0.003054881 -0.001882084 0.001722369 11 C : -0.001980249 -0.001102400 -0.002784274 12 C : -0.000000001 0.000000002 -0.003122313 13 C : 0.001980244 -0.001102400 0.002784271 14 C : 0.000000001 -0.000000001 0.003122317 15 H : 0.000307406 0.000191524 0.000891736 16 H : -0.000307406 0.000191523 -0.000891738 17 H : -0.000246417 0.000064110 0.000099667 18 H : 0.000246415 0.000064111 -0.000099669 19 H : -0.000193052 0.000112380 0.000239437 20 H : 0.000193056 0.000112383 -0.000239441 21 H : 0.000246415 -0.000064110 0.000099665 22 H : -0.000246418 -0.000064112 -0.000099665 23 H : -0.000307405 -0.000191524 0.000891739 24 H : 0.000307404 -0.000191525 -0.000891737 25 H : -0.000193058 -0.000112384 -0.000239444 26 H : 0.000000000 0.000000000 -0.000199404 27 H : 0.000193059 -0.000112383 0.000239445 28 H : 0.000000000 0.000000000 0.000199399 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000161 0.0000000040 0.0000000106 Norm of the Cartesian gradient ... 0.0140110584 RMS gradient ... 0.0015287318 MAX gradient ... 0.0033106751 ------- TIMINGS ------- Total SCF gradient time .... 1.664 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.087 sec ( 5.2%) RI-J Coulomb gradient .... 0.328 sec ( 19.7%) XC gradient .... 1.176 sec ( 70.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 40.8 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 .... 28 Number of internal coordinates .... 126 Current Energy .... -541.653464040 Eh Current gradient norm .... 0.014011058 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 .... 0.982684877 Lowest eigenvalues of augmented Hessian: -0.003913922 0.023144811 0.023144811 0.023144811 0.023362946 Length of the computed step .... 0.188549490 The final length of the internal step .... 0.188549490 Converting the step to Cartesian space: Initial RMS(Int)= 0.0167973236 Transforming coordinates: Iter 0: RMS(Cart)= 0.1333640075 RMS(Int)= 0.0168069154 Iter 5: RMS(Cart)= 0.0000000054 RMS(Int)= 0.0000000031 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0025704463 0.0001000000 NO MAX gradient 0.0066469284 0.0003000000 NO RMS step 0.0167973236 0.0020000000 NO MAX step 0.0360863548 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0059 Max(Angles) 1.26 Max(Dihed) 2.07 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4016 0.006647 -0.0043 1.3973 2. B(C 2,C 0) 1.3990 0.006248 -0.0047 1.3943 3. B(C 3,C 1) 1.3990 0.006248 -0.0047 1.3943 4. B(C 4,C 2) 1.4006 0.005568 -0.0053 1.3953 5. B(C 5,C 3) 1.4006 0.005568 -0.0053 1.3953 6. B(C 8,C 6) 1.3990 0.006248 -0.0047 1.3943 7. B(C 9,C 7) 1.3990 0.006248 -0.0047 1.3943 8. B(C 9,C 8) 1.4016 0.006647 -0.0043 1.3973 9. B(C 10,C 7) 1.4006 0.005568 -0.0053 1.3953 10. B(C 11,C 10) 1.4101 0.005256 -0.0059 1.4042 11. B(C 11,C 5) 1.4101 0.005256 -0.0059 1.4042 12. B(C 12,C 6) 1.4006 0.005568 -0.0053 1.3953 13. B(C 13,C 12) 1.4101 0.005256 -0.0059 1.4042 14. B(C 13,C 4) 1.4101 0.005256 -0.0059 1.4042 15. B(H 14,C 0) 1.0871 -0.000875 0.0013 1.0884 16. B(H 15,C 1) 1.0871 -0.000875 0.0013 1.0884 17. B(H 16,C 2) 1.0907 0.000249 -0.0004 1.0904 18. B(H 17,C 3) 1.0907 0.000249 -0.0004 1.0904 19. B(H 18,C 4) 1.0907 0.000327 -0.0005 1.0903 20. B(H 19,C 5) 1.0907 0.000327 -0.0005 1.0903 21. B(H 20,C 6) 1.0907 0.000249 -0.0004 1.0904 22. B(H 21,C 7) 1.0907 0.000249 -0.0004 1.0904 23. B(H 22,C 8) 1.0871 -0.000875 0.0013 1.0884 24. B(H 23,C 9) 1.0871 -0.000875 0.0013 1.0884 25. B(H 24,C 10) 1.0907 0.000327 -0.0005 1.0903 26. B(H 25,C 11) 1.0912 0.000199 -0.0003 1.0909 27. B(H 26,C 12) 1.0907 0.000327 -0.0005 1.0903 28. B(H 27,C 13) 1.0912 0.000199 -0.0003 1.0909 29. A(C 1,C 0,C 2) 125.85 0.003533 -0.50 125.35 30. A(C 2,C 0,H 14) 116.93 -0.001634 0.28 117.21 31. A(C 1,C 0,H 14) 116.76 -0.001903 0.25 117.01 32. A(C 0,C 1,H 15) 116.76 -0.001903 0.25 117.01 33. A(C 0,C 1,C 3) 125.85 0.003533 -0.50 125.35 34. A(C 3,C 1,H 15) 116.93 -0.001634 0.28 117.21 35. A(C 4,C 2,H 16) 114.15 -0.001626 0.46 114.61 36. A(C 0,C 2,H 16) 115.17 -0.001334 0.42 115.58 37. A(C 0,C 2,C 4) 130.68 0.002947 -0.87 129.81 38. A(C 1,C 3,H 17) 115.17 -0.001334 0.42 115.58 39. A(C 5,C 3,H 17) 114.15 -0.001626 0.46 114.61 40. A(C 1,C 3,C 5) 130.68 0.002947 -0.87 129.81 41. A(C 2,C 4,C 13) 135.54 0.001415 -1.12 134.42 42. A(C 13,C 4,H 18) 111.67 -0.000766 0.57 112.25 43. A(C 2,C 4,H 18) 112.73 -0.000680 0.56 113.30 44. A(C 11,C 5,H 19) 111.67 -0.000766 0.57 112.25 45. A(C 3,C 5,H 19) 112.73 -0.000680 0.56 113.30 46. A(C 3,C 5,C 11) 135.54 0.001415 -1.12 134.42 47. A(C 8,C 6,H 20) 115.17 -0.001334 0.42 115.58 48. A(C 8,C 6,C 12) 130.68 0.002947 -0.87 129.81 49. A(C 12,C 6,H 20) 114.15 -0.001626 0.46 114.61 50. A(C 10,C 7,H 21) 114.15 -0.001626 0.46 114.61 51. A(C 9,C 7,C 10) 130.68 0.002947 -0.87 129.81 52. A(C 9,C 7,H 21) 115.17 -0.001334 0.42 115.58 53. A(C 6,C 8,H 22) 116.93 -0.001634 0.28 117.21 54. A(C 6,C 8,C 9) 125.85 0.003533 -0.50 125.35 55. A(C 9,C 8,H 22) 116.76 -0.001903 0.25 117.01 56. A(C 7,C 9,C 8) 125.85 0.003533 -0.50 125.35 57. A(C 8,C 9,H 23) 116.76 -0.001903 0.25 117.01 58. A(C 7,C 9,H 23) 116.93 -0.001634 0.28 117.21 59. A(C 7,C 10,C 11) 135.54 0.001415 -1.12 134.42 60. A(C 11,C 10,H 24) 111.67 -0.000766 0.57 112.25 61. A(C 7,C 10,H 24) 112.73 -0.000680 0.56 113.30 62. A(C 5,C 11,C 10) 138.80 0.001278 -1.26 137.54 63. A(C 10,C 11,H 25) 110.60 -0.000639 0.63 111.23 64. A(C 5,C 11,H 25) 110.60 -0.000639 0.63 111.23 65. A(C 6,C 12,C 13) 135.54 0.001415 -1.12 134.42 66. A(C 13,C 12,H 26) 111.67 -0.000766 0.57 112.25 67. A(C 6,C 12,H 26) 112.73 -0.000680 0.56 113.30 68. A(C 4,C 13,C 12) 138.80 0.001278 -1.26 137.54 69. A(C 12,C 13,H 27) 110.60 -0.000639 0.63 111.23 70. A(C 4,C 13,H 27) 110.60 -0.000639 0.63 111.23 71. D(H 15,C 1,C 0,C 2) -12.01 -0.002513 1.81 -10.20 72. D(C 3,C 1,C 0,C 2) 176.05 -0.002308 1.55 177.60 73. D(C 3,C 1,C 0,H 14) -12.01 -0.002513 1.81 -10.20 74. D(H 15,C 1,C 0,H 14) 159.92 -0.002717 2.07 161.99 75. D(C 4,C 2,C 0,C 1) -23.74 -0.003179 2.00 -21.74 76. D(C 4,C 2,C 0,H 14) 164.34 -0.002956 1.75 166.08 77. D(H 16,C 2,C 0,C 1) 157.19 -0.002076 1.47 158.66 78. D(H 16,C 2,C 0,H 14) -14.74 -0.001853 1.21 -13.52 79. D(H 17,C 3,C 1,H 15) -14.74 -0.001853 1.21 -13.52 80. D(C 5,C 3,C 1,H 15) 164.34 -0.002956 1.75 166.08 81. D(C 5,C 3,C 1,C 0) -23.74 -0.003179 2.00 -21.74 82. D(H 17,C 3,C 1,C 0) 157.19 -0.002076 1.47 158.66 83. D(C 13,C 4,C 2,H 16) 162.36 -0.002396 1.60 163.96 84. D(C 13,C 4,C 2,C 0) -16.72 -0.001304 1.07 -15.65 85. D(H 18,C 4,C 2,C 0) 166.41 -0.000458 0.54 166.95 86. D(H 18,C 4,C 2,H 16) -14.52 -0.001550 1.07 -13.44 87. D(H 19,C 5,C 3,H 17) -14.52 -0.001550 1.07 -13.44 88. D(H 19,C 5,C 3,C 1) 166.41 -0.000458 0.54 166.95 89. D(C 11,C 5,C 3,H 17) 162.36 -0.002396 1.60 163.96 90. D(C 11,C 5,C 3,C 1) -16.72 -0.001304 1.07 -15.65 91. D(H 22,C 8,C 6,H 20) -14.74 -0.001853 1.21 -13.52 92. D(H 22,C 8,C 6,C 12) 164.34 -0.002956 1.75 166.08 93. D(C 9,C 8,C 6,H 20) 157.19 -0.002076 1.47 158.66 94. D(C 9,C 8,C 6,C 12) -23.74 -0.003179 2.00 -21.74 95. D(C 7,C 9,C 8,H 22) -12.01 -0.002513 1.81 -10.20 96. D(C 7,C 9,C 8,C 6) 176.05 -0.002308 1.55 177.60 97. D(H 23,C 9,C 7,H 21) -14.74 -0.001853 1.21 -13.52 98. D(H 23,C 9,C 7,C 10) 164.34 -0.002956 1.75 166.08 99. D(C 8,C 9,C 7,H 21) 157.19 -0.002076 1.47 158.66 100. D(H 23,C 9,C 8,C 6) -12.01 -0.002513 1.81 -10.20 101. D(C 8,C 9,C 7,C 10) -23.74 -0.003179 2.00 -21.74 102. D(H 23,C 9,C 8,H 22) 159.92 -0.002717 2.07 161.99 103. D(H 24,C 10,C 7,H 21) -14.52 -0.001550 1.07 -13.44 104. D(H 24,C 10,C 7,C 9) 166.41 -0.000458 0.54 166.95 105. D(C 11,C 10,C 7,H 21) 162.36 -0.002396 1.60 163.96 106. D(C 11,C 10,C 7,C 9) -16.72 -0.001304 1.07 -15.65 107. D(H 25,C 11,C 10,H 24) -10.40 -0.000979 0.68 -9.72 108. D(C 5,C 11,C 10,H 24) 169.60 -0.000979 0.68 170.28 109. D(C 5,C 11,C 10,C 7) -7.30 -0.000139 0.16 -7.14 110. D(H 25,C 11,C 5,H 19) -10.40 -0.000979 0.68 -9.72 111. D(H 25,C 11,C 5,C 3) 172.70 -0.000139 0.16 172.86 112. D(H 25,C 11,C 10,C 7) 172.70 -0.000139 0.16 172.86 113. D(C 10,C 11,C 5,H 19) 169.60 -0.000979 0.68 170.28 114. D(C 10,C 11,C 5,C 3) -7.30 -0.000139 0.16 -7.14 115. D(H 26,C 12,C 6,H 20) -14.52 -0.001550 1.07 -13.44 116. D(H 26,C 12,C 6,C 8) 166.41 -0.000458 0.54 166.95 117. D(C 13,C 12,C 6,H 20) 162.36 -0.002396 1.60 163.96 118. D(C 13,C 12,C 6,C 8) -16.72 -0.001304 1.07 -15.65 119. D(H 27,C 13,C 12,H 26) -10.40 -0.000979 0.68 -9.72 120. D(C 4,C 13,C 12,H 26) 169.60 -0.000979 0.68 170.28 121. D(C 4,C 13,C 12,C 6) -7.30 -0.000139 0.16 -7.14 122. D(H 27,C 13,C 4,H 18) -10.40 -0.000979 0.68 -9.72 123. D(H 27,C 13,C 4,C 2) 172.70 -0.000139 0.16 172.86 124. D(H 27,C 13,C 12,C 6) 172.70 -0.000139 0.16 172.86 125. D(C 12,C 13,C 4,H 18) 169.60 -0.000979 0.68 170.28 126. D(C 12,C 13,C 4,C 2) -7.30 -0.000139 0.16 -7.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.463 %) Internal coordinates : 0.000 s ( 1.064 %) B/P matrices and projection : 0.002 s (38.298 %) Hessian update/contruction : 0.001 s (13.121 %) Making the step : 0.001 s (22.849 %) Converting the step to Cartesian: 0.000 s ( 3.947 %) Storing new data : 0.000 s ( 0.833 %) Checking convergence : 0.000 s ( 1.357 %) Final printing : 0.001 s (17.885 %) Total time : 0.006 s Time for energy+gradient : 25.850 s Time for complete geometry iter : 28.878 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.697145 1.221460 0.043024 C 0.697145 1.221460 -0.043024 C -1.432164 1.196890 1.227390 C 1.432164 1.196890 -1.227391 C -1.057634 0.771795 2.502642 C 1.057634 0.771795 -2.502642 C 1.432164 -1.196890 1.227391 C -1.432164 -1.196890 -1.227390 C 0.697145 -1.221460 0.043024 C -0.697145 -1.221460 -0.043024 C -1.057634 -0.771795 -2.502642 C 0.000000 0.000000 -3.010759 C 1.057634 -0.771795 2.502642 C 0.000000 0.000000 3.010759 H -1.249449 1.373237 -0.882474 H 1.249449 1.373237 0.882474 H -2.458496 1.557279 1.152138 H 2.458496 1.557280 -1.152138 H -1.758983 1.073804 3.280834 H 1.758983 1.073804 -3.280834 H 2.458496 -1.557280 1.152138 H -2.458496 -1.557279 -1.152138 H 1.249449 -1.373237 -0.882474 H -1.249449 -1.373237 0.882474 H -1.758983 -1.073804 -3.280834 H 0.000000 -0.000000 -4.101667 H 1.758983 -1.073804 3.280834 H 0.000000 0.000000 4.101667 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.317414 2.308225 0.081303 1 C 6.0000 0 12.011 1.317414 2.308225 -0.081303 2 C 6.0000 0 12.011 -2.706397 2.261794 2.319432 3 C 6.0000 0 12.011 2.706397 2.261794 -2.319432 4 C 6.0000 0 12.011 -1.998639 1.458481 4.729308 5 C 6.0000 0 12.011 1.998639 1.458481 -4.729308 6 C 6.0000 0 12.011 2.706397 -2.261794 2.319432 7 C 6.0000 0 12.011 -2.706397 -2.261794 -2.319432 8 C 6.0000 0 12.011 1.317414 -2.308225 0.081303 9 C 6.0000 0 12.011 -1.317414 -2.308225 -0.081303 10 C 6.0000 0 12.011 -1.998639 -1.458481 -4.729308 11 C 6.0000 0 12.011 0.000000 0.000000 -5.689509 12 C 6.0000 0 12.011 1.998639 -1.458481 4.729308 13 C 6.0000 0 12.011 0.000000 0.000000 5.689509 14 H 1.0000 0 1.008 -2.361117 2.595041 -1.667635 15 H 1.0000 0 1.008 2.361117 2.595042 1.667635 16 H 1.0000 0 1.008 -4.645884 2.942831 2.177226 17 H 1.0000 0 1.008 4.645884 2.942832 -2.177226 18 H 1.0000 0 1.008 -3.323996 2.029195 6.199878 19 H 1.0000 0 1.008 3.323996 2.029195 -6.199878 20 H 1.0000 0 1.008 4.645884 -2.942832 2.177226 21 H 1.0000 0 1.008 -4.645884 -2.942831 -2.177225 22 H 1.0000 0 1.008 2.361117 -2.595042 -1.667635 23 H 1.0000 0 1.008 -2.361117 -2.595041 1.667635 24 H 1.0000 0 1.008 -3.323996 -2.029195 -6.199878 25 H 1.0000 0 1.008 0.000000 -0.000000 -7.751028 26 H 1.0000 0 1.008 3.323996 -2.029195 6.199878 27 H 1.0000 0 1.008 0.000000 0.000000 7.751028 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396943379030 0.00000000 0.00000000 C 1 2 0 1.394123476762 125.34893086 0.00000000 C 2 1 3 1.394123472228 125.34893137 177.52376350 C 3 1 2 1.395437252605 129.80946770 338.26278058 C 4 2 1 1.395437248028 129.80946749 338.26278346 C 2 1 3 2.828890504115 103.39540501 60.25785849 C 1 2 3 2.828890115888 103.39541492 242.73408807 C 7 2 1 1.394123474511 59.77229528 64.84623039 C 8 1 2 1.394123468270 59.77229773 64.84623389 C 8 1 2 1.395437251795 94.60283454 290.70125917 C 6 4 2 1.404435590885 134.43996891 344.39942899 C 7 2 1 1.395437255706 94.60282913 290.70125128 C 5 3 1 1.404435597670 134.43996949 344.39942034 H 1 2 3 1.088403595892 117.00721979 172.23330511 H 2 1 3 1.088403598218 117.00721954 349.75706995 H 3 1 2 1.090367289264 115.58225311 158.69573363 H 4 2 1 1.090367291487 115.58225287 158.69574013 H 5 3 1 1.090267024396 113.28152179 167.01755942 H 6 4 2 1.090267013895 113.28152223 167.01756475 H 7 2 1 1.090367291964 119.74412119 168.88940730 H 8 1 2 1.090367287584 119.74411277 168.88941534 H 9 7 2 1.088403598398 117.21352280 97.43384473 H 10 8 1 1.088403595306 117.21352191 97.43383234 H 11 8 1 1.090267009455 113.28152117 220.83304602 H 12 6 4 1.090908853988 111.21041669 172.93099938 H 13 7 2 1.090267007463 113.28152078 220.83304165 H 14 5 3 1.090908861516 111.21041609 172.93100276 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.639840410962 0.00000000 0.00000000 C 1 2 0 2.634511567949 125.34893086 0.00000000 C 2 1 3 2.634511559382 125.34893137 177.52376350 C 3 1 2 2.636994244495 129.80946770 338.26278058 C 4 2 1 2.636994235845 129.80946749 338.26278346 C 2 1 3 5.345828315627 103.39540501 60.25785849 C 1 2 3 5.345827581986 103.39541492 242.73408807 C 7 2 1 2.634511563697 59.77229528 64.84623039 C 8 1 2 2.634511551903 59.77229773 64.84623389 C 8 1 2 2.636994242965 94.60283454 290.70125917 C 6 4 2 2.653998639505 134.43996891 344.39942899 C 7 2 1 2.636994250354 94.60282913 290.70125128 C 5 3 1 2.653998652327 134.43996949 344.39942034 H 1 2 3 2.056784719410 117.00721979 172.23330511 H 2 1 3 2.056784723807 117.00721954 349.75706995 H 3 1 2 2.060495562096 115.58225311 158.69573363 H 4 2 1 2.060495566295 115.58225287 158.69574013 H 5 3 1 2.060306088953 113.28152179 167.01755942 H 6 4 2 2.060306069109 113.28152223 167.01756475 H 7 2 1 2.060495567197 119.74412119 168.88940730 H 8 1 2 2.060495558920 119.74411277 168.88941534 H 9 7 2 2.056784724147 117.21352280 97.43384473 H 10 8 1 2.056784718303 117.21352191 97.43383234 H 11 8 1 2.060306060720 113.28152117 220.83304602 H 12 6 4 2.061518971108 111.21041669 172.93099938 H 13 7 2 2.060306056954 113.28152078 220.83304165 H 14 5 3 2.061518985332 111.21041609 172.93100276 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12301 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 30187 la=0 lb=0: 4061 shell pairs la=1 lb=0: 4810 shell pairs la=1 lb=1: 1446 shell pairs la=2 lb=0: 1180 shell pairs la=2 lb=1: 708 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 17.51 MB left = 3982.49 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 841.555364115598 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.934e-05 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.022 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 ... 127944 Total number of batches ... 2008 Average number of points per batch ... 63 Average number of grid points per atom ... 4569 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 21.8 MB ************************************************************ * Program running with 16 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 -541.6290676375285784 0.00e+00 2.54e-03 2.18e-02 3.21e-02 0.700 0.5 Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization Will do a full diagonalization 2 -541.6327557913493820 -3.69e-03 2.61e-03 2.37e-02 2.49e-02 0.700 0.5 ***Turning on AO-DIIS*** 3 -541.6357029457251429 -2.95e-03 1.60e-03 1.61e-02 1.77e-02 0.700 0.4 4 -541.6377691388336189 -2.07e-03 3.87e-03 3.72e-02 1.24e-02 0.000 0.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -541.6426431315926493 -4.87e-03 3.23e-04 3.23e-03 6.25e-04 0.5 *** Restarting incremental Fock matrix formation *** 6 -541.6426535789810259 -1.04e-05 1.68e-04 7.41e-04 3.86e-04 0.5 7 -541.6426568870226674 -3.31e-06 1.08e-04 1.02e-03 1.81e-04 0.4 8 -541.6426569437705894 -5.67e-08 7.05e-05 3.07e-04 3.30e-04 0.4 9 -541.6426578463872374 -9.03e-07 1.03e-04 1.01e-03 9.68e-05 0.4 10 -541.6426580515460500 -2.05e-07 4.66e-05 4.60e-04 5.01e-05 0.4 11 -541.6426582571780273 -2.06e-07 1.43e-05 1.07e-04 2.05e-05 0.4 12 -541.6426582375306680 1.96e-08 8.94e-06 8.17e-05 2.62e-05 0.4 13 -541.6426582775186489 -4.00e-08 3.13e-06 2.61e-05 1.79e-06 0.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64265829212832 Eh -14738.84604 eV Components: Nuclear Repulsion : 841.55536411559774 Eh 22899.88567 eV Electronic Energy : -1383.19802240772606 Eh -37638.73171 eV One Electron Energy: -2399.92408481637722 Eh -65305.25440 eV Two Electron Energy: 1016.72606240865105 Eh 27666.52270 eV Virial components: Potential Energy : -1080.85645534016430 Eh -29411.59941 eV Kinetic Energy : 539.21379704803610 Eh 14672.75337 eV Virial Ratio : 2.00450444936200 DFT components: N(Alpha) : 49.000063683141 electrons N(Beta) : 49.000063683141 electrons N(Total) : 98.000127366281 electrons E(X) : -77.780336208081 Eh E(C) : -3.136184241535 Eh E(XC) : -80.916520449616 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.9988e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6062e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1319e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.2466e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7851e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1132e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013882124 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006652160 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.649888256820 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) XC gradient ... done ( 1.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000072816 0.000125836 0.000006996 2 C : 0.000072816 0.000125836 -0.000006996 3 C : -0.000135641 0.000120402 0.000097267 4 C : 0.000135641 0.000120402 -0.000097267 5 C : -0.000086970 0.000069101 0.000156541 6 C : 0.000086970 0.000069101 -0.000156541 7 C : 0.000135641 -0.000120402 0.000097267 8 C : -0.000135641 -0.000120402 -0.000097267 9 C : 0.000072816 -0.000125836 0.000006996 10 C : -0.000072816 -0.000125836 -0.000006996 11 C : -0.000086970 -0.000069101 -0.000156541 12 C : 0.000000000 0.000000000 -0.000181890 13 C : 0.000086970 -0.000069101 0.000156541 14 C : 0.000000000 0.000000000 0.000181890 15 H : -0.000037604 0.000050820 -0.000017199 16 H : 0.000037604 0.000050820 0.000017199 17 H : -0.000063977 0.000050826 0.000027326 18 H : 0.000063977 0.000050826 -0.000027326 19 H : -0.000036968 0.000024453 0.000051464 20 H : 0.000036968 0.000024453 -0.000051464 21 H : 0.000063977 -0.000050826 0.000027326 22 H : -0.000063977 -0.000050826 -0.000027326 23 H : 0.000037604 -0.000050820 -0.000017199 24 H : -0.000037604 -0.000050820 0.000017199 25 H : -0.000036968 -0.000024453 -0.000051464 26 H : 0.000000000 -0.000000000 -0.000064994 27 H : 0.000036968 -0.000024453 0.000051464 28 H : 0.000000000 0.000000000 0.000064994 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 ... 0.0007358489 RMS gradient ... 0.0000802877 MAX gradient ... 0.0001818899 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004539091 -0.006646202 0.000026060 2 C : -0.004539093 -0.006646208 -0.000026067 3 C : -0.001094426 -0.004789696 -0.001505053 4 C : 0.001094428 -0.004789691 0.001505044 5 C : -0.000331091 -0.001204008 -0.000085594 6 C : 0.000331096 -0.001203997 0.000085588 7 C : 0.001094431 0.004789689 -0.001505043 8 C : -0.001094425 0.004789710 0.001505065 9 C : -0.004539099 0.006646200 0.000026055 10 C : 0.004539089 0.006646191 -0.000026065 11 C : -0.000331083 0.001204001 0.000085585 12 C : -0.000000005 -0.000000002 -0.000512756 13 C : 0.000331102 0.001204001 -0.000085588 14 C : -0.000000003 0.000000003 0.000512757 15 H : -0.000972887 -0.001445099 -0.001303133 16 H : 0.000972884 -0.001445095 0.001303132 17 H : -0.000066908 0.000403116 0.000386921 18 H : 0.000066903 0.000403113 -0.000386921 19 H : -0.000029864 0.000124229 0.000268939 20 H : 0.000029863 0.000124226 -0.000268933 21 H : 0.000066907 -0.000403113 0.000386919 22 H : -0.000066904 -0.000403115 -0.000386921 23 H : 0.000972886 0.001445097 -0.001303128 24 H : -0.000972887 0.001445099 0.001303133 25 H : -0.000029861 -0.000124225 -0.000268932 26 H : -0.000000001 0.000000001 -0.000144329 27 H : 0.000029857 -0.000124227 0.000268931 28 H : -0.000000001 -0.000000001 0.000144333 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000005 -0.0000000012 -0.0000000067 Norm of the Cartesian gradient ... 0.0198017078 RMS gradient ... 0.0021605434 MAX gradient ... 0.0066462075 ------- TIMINGS ------- Total SCF gradient time .... 1.817 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.093 sec ( 5.1%) RI-J Coulomb gradient .... 0.295 sec ( 16.3%) XC gradient .... 1.348 sec ( 74.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 41.0 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 .... 28 Number of internal coordinates .... 126 Current Energy .... -541.649888257 Eh Current gradient norm .... 0.019801708 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 .... 0.988412454 Lowest eigenvalues of augmented Hessian: -0.010341777 0.023144811 0.023144811 0.023144811 0.023362946 Length of the computed step .... 0.153571546 The final length of the internal step .... 0.153571546 Converting the step to Cartesian space: Initial RMS(Int)= 0.0136812407 Transforming coordinates: Iter 0: RMS(Cart)= 0.0996639384 RMS(Int)= 0.0136036803 done Storing new coordinates .... done The predicted energy change is .... -0.005292840 Previously predicted energy change .... -0.002026533 Actually observed energy change .... 0.003575784 Ratio of predicted to observed change .... 1.764483475 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0035757836 0.0000050000 NO RMS gradient 0.0062239817 0.0001000000 NO MAX gradient 0.0132236690 0.0003000000 NO RMS step 0.0136812407 0.0020000000 NO MAX step 0.0299905633 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 1.18 Max(Dihed) 1.72 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3969 -0.003383 -0.0015 1.3955 2. B(C 2,C 0) 1.3941 -0.000503 -0.0014 1.3927 3. B(C 3,C 1) 1.3941 -0.000503 -0.0014 1.3927 4. B(C 4,C 2) 1.3954 -0.003100 0.0002 1.3956 5. B(C 5,C 3) 1.3954 -0.003100 0.0002 1.3956 6. B(C 8,C 6) 1.3941 -0.000503 -0.0014 1.3927 7. B(C 9,C 7) 1.3941 -0.000503 -0.0014 1.3927 8. B(C 9,C 8) 1.3969 -0.003383 -0.0015 1.3955 9. B(C 10,C 7) 1.3954 -0.003100 0.0002 1.3956 10. B(C 11,C 10) 1.4044 -0.006406 0.0015 1.4060 11. B(C 11,C 5) 1.4044 -0.006406 0.0015 1.4060 12. B(C 12,C 6) 1.3954 -0.003100 0.0002 1.3956 13. B(C 13,C 12) 1.4044 -0.006406 0.0015 1.4060 14. B(C 13,C 4) 1.4044 -0.006406 0.0015 1.4060 15. B(H 14,C 0) 1.0884 0.001400 -0.0003 1.0881 16. B(H 15,C 1) 1.0884 0.001400 -0.0003 1.0881 17. B(H 16,C 2) 1.0904 0.000170 -0.0001 1.0902 18. B(H 17,C 3) 1.0904 0.000170 -0.0001 1.0902 19. B(H 18,C 4) 1.0903 0.000246 -0.0002 1.0901 20. B(H 19,C 5) 1.0903 0.000246 -0.0002 1.0901 21. B(H 20,C 6) 1.0904 0.000170 -0.0001 1.0902 22. B(H 21,C 7) 1.0904 0.000170 -0.0001 1.0902 23. B(H 22,C 8) 1.0884 0.001400 -0.0003 1.0881 24. B(H 23,C 9) 1.0884 0.001400 -0.0003 1.0881 25. B(H 24,C 10) 1.0903 0.000246 -0.0002 1.0901 26. B(H 25,C 11) 1.0909 0.000144 -0.0001 1.0908 27. B(H 26,C 12) 1.0903 0.000246 -0.0002 1.0901 28. B(H 27,C 13) 1.0909 0.000144 -0.0001 1.0908 29. A(C 1,C 0,C 2) 125.35 -0.001736 -0.02 125.33 30. A(C 2,C 0,H 14) 117.21 -0.000708 0.04 117.25 31. A(C 1,C 0,H 14) 117.01 0.002598 -0.02 116.98 32. A(C 0,C 1,H 15) 117.01 0.002598 -0.02 116.98 33. A(C 0,C 1,C 3) 125.35 -0.001736 -0.02 125.33 34. A(C 3,C 1,H 15) 117.21 -0.000708 0.04 117.25 35. A(C 4,C 2,H 16) 114.61 0.001318 -0.19 114.42 36. A(C 0,C 2,H 16) 115.58 0.001838 -0.22 115.36 37. A(C 0,C 2,C 4) 129.81 -0.003134 0.40 130.21 38. A(C 1,C 3,H 17) 115.58 0.001838 -0.22 115.36 39. A(C 5,C 3,H 17) 114.61 0.001318 -0.19 114.42 40. A(C 1,C 3,C 5) 129.81 -0.003134 0.40 130.21 41. A(C 2,C 4,C 13) 134.44 -0.006483 0.94 135.38 42. A(C 13,C 4,H 18) 112.24 0.003396 -0.47 111.76 43. A(C 2,C 4,H 18) 113.28 0.003173 -0.47 112.81 44. A(C 11,C 5,H 19) 112.24 0.003396 -0.47 111.76 45. A(C 3,C 5,H 19) 113.28 0.003173 -0.47 112.81 46. A(C 3,C 5,C 11) 134.44 -0.006483 0.94 135.38 47. A(C 8,C 6,H 20) 115.58 0.001838 -0.22 115.36 48. A(C 8,C 6,C 12) 129.81 -0.003134 0.40 130.21 49. A(C 12,C 6,H 20) 114.61 0.001318 -0.19 114.42 50. A(C 10,C 7,H 21) 114.61 0.001318 -0.19 114.42 51. A(C 9,C 7,C 10) 129.81 -0.003134 0.40 130.21 52. A(C 9,C 7,H 21) 115.58 0.001838 -0.22 115.36 53. A(C 6,C 8,H 22) 117.21 -0.000708 0.04 117.25 54. A(C 6,C 8,C 9) 125.35 -0.001736 -0.02 125.33 55. A(C 9,C 8,H 22) 117.01 0.002598 -0.02 116.98 56. A(C 7,C 9,C 8) 125.35 -0.001736 -0.02 125.33 57. A(C 8,C 9,H 23) 117.01 0.002598 -0.02 116.98 58. A(C 7,C 9,H 23) 117.21 -0.000708 0.04 117.25 59. A(C 7,C 10,C 11) 134.44 -0.006483 0.94 135.38 60. A(C 11,C 10,H 24) 112.24 0.003396 -0.47 111.76 61. A(C 7,C 10,H 24) 113.28 0.003173 -0.47 112.81 62. A(C 5,C 11,C 10) 137.58 -0.009530 1.18 138.76 63. A(C 10,C 11,H 25) 111.21 0.004765 -0.59 110.62 64. A(C 5,C 11,H 25) 111.21 0.004765 -0.59 110.62 65. A(C 6,C 12,C 13) 134.44 -0.006483 0.94 135.38 66. A(C 13,C 12,H 26) 112.24 0.003396 -0.47 111.76 67. A(C 6,C 12,H 26) 113.28 0.003173 -0.47 112.81 68. A(C 4,C 13,C 12) 137.58 -0.009530 1.18 138.76 69. A(C 12,C 13,H 27) 111.21 0.004765 -0.59 110.62 70. A(C 4,C 13,H 27) 111.21 0.004765 -0.59 110.62 71. D(H 15,C 1,C 0,C 2) -10.24 0.010533 -1.71 -11.95 72. D(C 3,C 1,C 0,C 2) 177.52 0.009171 -1.69 175.83 73. D(C 3,C 1,C 0,H 14) -10.24 0.010533 -1.71 -11.95 74. D(H 15,C 1,C 0,H 14) 161.99 0.011895 -1.72 160.27 75. D(C 4,C 2,C 0,C 1) -21.74 0.013224 -1.44 -23.18 76. D(C 4,C 2,C 0,H 14) 166.04 0.011628 -1.42 164.62 77. D(H 16,C 2,C 0,C 1) 158.70 0.009425 -0.96 157.74 78. D(H 16,C 2,C 0,H 14) -13.52 0.007830 -0.94 -14.46 79. D(H 17,C 3,C 1,H 15) -13.52 0.007830 -0.94 -14.46 80. D(C 5,C 3,C 1,H 15) 166.04 0.011628 -1.42 164.62 81. D(C 5,C 3,C 1,C 0) -21.74 0.013224 -1.44 -23.18 82. D(H 17,C 3,C 1,C 0) 158.70 0.009425 -0.96 157.74 83. D(C 13,C 4,C 2,H 16) 163.97 0.010496 -1.27 162.70 84. D(C 13,C 4,C 2,C 0) -15.60 0.006726 -0.79 -16.39 85. D(H 18,C 4,C 2,C 0) 167.02 0.003935 -0.49 166.53 86. D(H 18,C 4,C 2,H 16) -13.41 0.007705 -0.97 -14.38 87. D(H 19,C 5,C 3,H 17) -13.41 0.007705 -0.97 -14.38 88. D(H 19,C 5,C 3,C 1) 167.02 0.003935 -0.49 166.53 89. D(C 11,C 5,C 3,H 17) 163.97 0.010496 -1.27 162.70 90. D(C 11,C 5,C 3,C 1) -15.60 0.006726 -0.79 -16.39 91. D(H 22,C 8,C 6,H 20) -13.52 0.007830 -0.94 -14.46 92. D(H 22,C 8,C 6,C 12) 166.04 0.011628 -1.42 164.62 93. D(C 9,C 8,C 6,H 20) 158.70 0.009425 -0.96 157.74 94. D(C 9,C 8,C 6,C 12) -21.74 0.013224 -1.44 -23.18 95. D(C 7,C 9,C 8,H 22) -10.24 0.010533 -1.71 -11.95 96. D(C 7,C 9,C 8,C 6) 177.52 0.009171 -1.69 175.83 97. D(H 23,C 9,C 7,H 21) -13.52 0.007830 -0.94 -14.46 98. D(H 23,C 9,C 7,C 10) 166.04 0.011628 -1.42 164.62 99. D(C 8,C 9,C 7,H 21) 158.70 0.009425 -0.96 157.74 100. D(H 23,C 9,C 8,C 6) -10.24 0.010533 -1.71 -11.95 101. D(C 8,C 9,C 7,C 10) -21.74 0.013224 -1.44 -23.18 102. D(H 23,C 9,C 8,H 22) 161.99 0.011895 -1.72 160.27 103. D(H 24,C 10,C 7,H 21) -13.41 0.007705 -0.97 -14.38 104. D(H 24,C 10,C 7,C 9) 167.02 0.003935 -0.49 166.53 105. D(C 11,C 10,C 7,H 21) 163.97 0.010496 -1.27 162.70 106. D(C 11,C 10,C 7,C 9) -15.60 0.006726 -0.79 -16.39 107. D(H 25,C 11,C 10,H 24) -9.67 0.005933 -0.74 -10.41 108. D(C 5,C 11,C 10,H 24) 170.33 0.005933 -0.74 169.59 109. D(C 5,C 11,C 10,C 7) -7.07 0.003164 -0.45 -7.52 110. D(H 25,C 11,C 5,H 19) -9.67 0.005933 -0.74 -10.41 111. D(H 25,C 11,C 5,C 3) 172.93 0.003164 -0.45 172.48 112. D(H 25,C 11,C 10,C 7) 172.93 0.003164 -0.45 172.48 113. D(C 10,C 11,C 5,H 19) 170.33 0.005933 -0.74 169.59 114. D(C 10,C 11,C 5,C 3) -7.07 0.003164 -0.45 -7.52 115. D(H 26,C 12,C 6,H 20) -13.41 0.007705 -0.97 -14.38 116. D(H 26,C 12,C 6,C 8) 167.02 0.003935 -0.49 166.53 117. D(C 13,C 12,C 6,H 20) 163.97 0.010496 -1.27 162.70 118. D(C 13,C 12,C 6,C 8) -15.60 0.006726 -0.79 -16.39 119. D(H 27,C 13,C 12,H 26) -9.67 0.005933 -0.74 -10.41 120. D(C 4,C 13,C 12,H 26) 170.33 0.005933 -0.74 169.59 121. D(C 4,C 13,C 12,C 6) -7.07 0.003164 -0.45 -7.52 122. D(H 27,C 13,C 4,H 18) -9.67 0.005933 -0.74 -10.41 123. D(H 27,C 13,C 4,C 2) 172.93 0.003164 -0.45 172.48 124. D(H 27,C 13,C 12,C 6) 172.93 0.003164 -0.45 172.48 125. D(C 12,C 13,C 4,H 18) 170.33 0.005933 -0.74 169.59 126. D(C 12,C 13,C 4,C 2) -7.07 0.003164 -0.45 -7.52 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.401 %) Internal coordinates : 0.000 s ( 0.969 %) B/P matrices and projection : 0.003 s (43.624 %) Hessian update/contruction : 0.000 s ( 6.936 %) Making the step : 0.001 s (22.564 %) Converting the step to Cartesian: 0.000 s ( 3.594 %) Storing new data : 0.000 s ( 0.568 %) Checking convergence : 0.000 s ( 1.504 %) Final printing : 0.001 s (19.789 %) Total time : 0.006 s Time for energy+gradient : 22.244 s Time for complete geometry iter : 24.808 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.695608 1.326494 0.055197 C 0.695607 1.326494 -0.055197 C -1.408685 1.285440 1.250860 C 1.408685 1.285440 -1.250860 C -1.029556 0.819232 2.510426 C 1.029556 0.819232 -2.510426 C 1.408685 -1.285440 1.250860 C -1.408685 -1.285440 -1.250860 C 0.695608 -1.326494 0.055197 C -0.695607 -1.326494 -0.055197 C -1.029556 -0.819232 -2.510426 C 0.000000 -0.000000 -3.005728 C 1.029556 -0.819232 2.510426 C 0.000000 0.000000 3.005728 H -1.263350 1.492600 -0.858093 H 1.263350 1.492600 0.858093 H -2.429806 1.663910 1.198870 H 2.429806 1.663910 -1.198870 H -1.714216 1.129797 3.299793 H 1.714216 1.129797 -3.299793 H 2.429806 -1.663910 1.198870 H -2.429806 -1.663910 -1.198870 H 1.263350 -1.492600 -0.858093 H -1.263350 -1.492600 0.858093 H -1.714216 -1.129797 -3.299793 H 0.000000 -0.000000 -4.096535 H 1.714216 -1.129797 3.299793 H 0.000000 0.000000 4.096535 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.314508 2.506710 0.104308 1 C 6.0000 0 12.011 1.314508 2.506711 -0.104308 2 C 6.0000 0 12.011 -2.662029 2.429129 2.363783 3 C 6.0000 0 12.011 2.662029 2.429129 -2.363783 4 C 6.0000 0 12.011 -1.945579 1.548125 4.744017 5 C 6.0000 0 12.011 1.945579 1.548125 -4.744017 6 C 6.0000 0 12.011 2.662029 -2.429129 2.363783 7 C 6.0000 0 12.011 -2.662029 -2.429129 -2.363783 8 C 6.0000 0 12.011 1.314508 -2.506711 0.104308 9 C 6.0000 0 12.011 -1.314508 -2.506710 -0.104308 10 C 6.0000 0 12.011 -1.945579 -1.548125 -4.744017 11 C 6.0000 0 12.011 0.000000 -0.000000 -5.680003 12 C 6.0000 0 12.011 1.945579 -1.548125 4.744017 13 C 6.0000 0 12.011 0.000000 0.000000 5.680003 14 H 1.0000 0 1.008 -2.387386 2.820605 -1.621561 15 H 1.0000 0 1.008 2.387386 2.820605 1.621561 16 H 1.0000 0 1.008 -4.591669 3.144334 2.265536 17 H 1.0000 0 1.008 4.591669 3.144334 -2.265536 18 H 1.0000 0 1.008 -3.239399 2.135008 6.235705 19 H 1.0000 0 1.008 3.239399 2.135008 -6.235705 20 H 1.0000 0 1.008 4.591669 -3.144334 2.265536 21 H 1.0000 0 1.008 -4.591669 -3.144334 -2.265536 22 H 1.0000 0 1.008 2.387386 -2.820606 -1.621561 23 H 1.0000 0 1.008 -2.387386 -2.820605 1.621561 24 H 1.0000 0 1.008 -3.239399 -2.135007 -6.235705 25 H 1.0000 0 1.008 0.000000 -0.000000 -7.741329 26 H 1.0000 0 1.008 3.239399 -2.135008 6.235705 27 H 1.0000 0 1.008 0.000000 0.000000 7.741329 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395588148948 0.00000000 0.00000000 C 1 2 0 1.392757989492 125.33063422 0.00000000 C 2 1 3 1.392757985094 125.33063478 175.85873943 C 3 1 2 1.395562036157 130.20940156 336.82352522 C 4 2 1 1.395562035381 130.20940217 336.82352727 C 2 1 3 3.006071337481 101.65985046 60.45207318 C 1 2 3 3.006071094286 101.65985677 244.59332743 C 7 2 1 1.392757987081 62.04180313 66.29883899 C 8 1 2 1.392757981837 62.04180389 66.29884037 C 8 1 2 1.395562034916 92.14493866 290.94031258 C 6 4 2 1.405863178156 135.36504243 343.59258242 C 7 2 1 1.395562042804 92.14493382 290.94030678 C 5 3 1 1.405863183912 135.36504190 343.59257539 H 1 2 3 1.088128020645 116.98346303 172.20714525 H 2 1 3 1.088128023718 116.98346282 348.06588596 H 3 1 2 1.090243746887 115.36338775 157.72456175 H 4 2 1 1.090243751571 115.36338707 157.72456693 H 5 3 1 1.090096578029 112.81513953 166.50006931 H 6 4 2 1.090096567917 112.81513953 166.50007302 H 7 2 1 1.090243750768 120.20411200 170.90475410 H 8 1 2 1.090243746277 120.20410380 170.90475926 H 9 7 2 1.088128025160 117.25232844 97.78924651 H 10 8 1 1.088128019861 117.25232751 97.78923558 H 11 8 1 1.090096563530 112.81513889 220.86177770 H 12 6 4 1.090806664558 110.62878418 172.45505390 H 13 7 2 1.090096562025 112.81513793 220.86177404 H 14 5 3 1.090806672113 110.62878361 172.45505687 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.637279397258 0.00000000 0.00000000 C 1 2 0 2.631931170971 125.33063422 0.00000000 C 2 1 3 2.631931162659 125.33063478 175.85873943 C 3 1 2 2.637230051235 130.20940156 336.82352522 C 4 2 1 2.637230049767 130.20940217 336.82352727 C 2 1 3 5.680651566870 101.65985046 60.45207318 C 1 2 3 5.680651107298 101.65985677 244.59332743 C 7 2 1 2.631931166414 62.04180313 66.29883899 C 8 1 2 2.631931156505 62.04180389 66.29884037 C 8 1 2 2.637230048888 92.14493866 290.94031258 C 6 4 2 2.656696388479 135.36504243 343.59258242 C 7 2 1 2.637230063795 92.14493382 290.94030678 C 5 3 1 2.656696399357 135.36504190 343.59257539 H 1 2 3 2.056263957664 116.98346303 172.20714525 H 2 1 3 2.056263963472 116.98346282 348.06588596 H 3 1 2 2.060262100836 115.36338775 157.72456175 H 4 2 1 2.060262109688 115.36338707 157.72456693 H 5 3 1 2.059983991999 112.81513953 166.50006931 H 6 4 2 2.059983972891 112.81513953 166.50007302 H 7 2 1 2.060262108171 120.20411200 170.90475410 H 8 1 2 2.060262099683 120.20410380 170.90475926 H 9 7 2 2.056263966196 117.25232844 97.78924651 H 10 8 1 2.056263956183 117.25232751 97.78923558 H 11 8 1 2.059983964600 112.81513889 220.86177770 H 12 6 4 2.061325861070 110.62878418 172.45505390 H 13 7 2 2.059983961757 112.81513793 220.86177404 H 14 5 3 2.061325875348 110.62878361 172.45505687 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12217 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 29831 la=0 lb=0: 4053 shell pairs la=1 lb=0: 4770 shell pairs la=1 lb=1: 1438 shell pairs la=2 lb=0: 1152 shell pairs la=2 lb=1: 708 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 17.37 MB left = 3982.63 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 831.465505091532 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.966e-05 Time for diagonalization ... 0.013 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.021 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 ... 128116 Total number of batches ... 2014 Average number of points per batch ... 63 Average number of grid points per atom ... 4576 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 21.7 MB ************************************************************ * Program running with 16 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 -541.6388586178826472 0.00e+00 2.13e-03 2.08e-02 2.41e-02 0.700 0.5 Warning: op=0 Small HOMO/LUMO gap ( 0.093) - skipping pre-diagonalization Will do a full diagonalization 2 -541.6411570649048599 -2.30e-03 2.10e-03 1.90e-02 1.86e-02 0.700 0.4 ***Turning on AO-DIIS*** 3 -541.6430082793471001 -1.85e-03 1.29e-03 1.31e-02 1.32e-02 0.700 1.1 4 -541.6443063051375475 -1.30e-03 3.10e-03 2.99e-02 9.33e-03 0.000 0.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -541.6473636780114020 -3.06e-03 2.36e-04 1.62e-03 5.55e-04 0.4 *** Restarting incremental Fock matrix formation *** 6 -541.6473706793318570 -7.00e-06 1.14e-04 3.55e-04 2.78e-04 0.5 7 -541.6473731658335282 -2.49e-06 8.66e-05 5.85e-04 6.99e-05 0.4 8 -541.6473732782832258 -1.12e-07 3.24e-05 2.10e-04 7.04e-05 0.4 9 -541.6473734721065512 -1.94e-07 2.50e-05 1.63e-04 3.07e-05 0.4 10 -541.6473734101804212 6.19e-08 1.72e-05 1.14e-04 5.82e-05 0.3 11 -541.6473734947386447 -8.46e-08 4.24e-06 2.04e-05 5.07e-06 0.3 12 -541.6473734963973357 -1.66e-09 2.19e-06 9.47e-06 7.51e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64737349418681 Eh -14738.97435 eV Components: Nuclear Repulsion : 831.46550509153246 Eh 22625.32664 eV Electronic Energy : -1373.11287858571927 Eh -37364.30099 eV One Electron Energy: -2379.83363431809221 Eh -64758.56545 eV Two Electron Energy: 1006.72075573237294 Eh 27394.26446 eV Virial components: Potential Energy : -1080.77028876118743 Eh -29409.25469 eV Kinetic Energy : 539.12291526700062 Eh 14670.28035 eV Virial Ratio : 2.00468252815026 DFT components: N(Alpha) : 48.999997160419 electrons N(Beta) : 48.999997160419 electrons N(Total) : 97.999994320839 electrons E(X) : -77.756129870985 Eh E(C) : -3.128523595842 Eh E(XC) : -80.884653466826 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6587e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4714e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1874e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.5537e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.5134e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2778e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, -0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013594494 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006580761 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.654387228076 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000072770 0.000141641 0.000009285 2 C : 0.000072770 0.000141641 -0.000009285 3 C : -0.000133192 0.000130714 0.000098491 4 C : 0.000133192 0.000130714 -0.000098491 5 C : -0.000085080 0.000073332 0.000156301 6 C : 0.000085080 0.000073332 -0.000156301 7 C : 0.000133192 -0.000130714 0.000098491 8 C : -0.000133192 -0.000130714 -0.000098491 9 C : 0.000072770 -0.000141641 0.000009285 10 C : -0.000072770 -0.000141641 -0.000009285 11 C : -0.000085080 -0.000073332 -0.000156301 12 C : 0.000000000 0.000000000 -0.000181897 13 C : 0.000085080 -0.000073332 0.000156301 14 C : 0.000000000 0.000000000 0.000181897 15 H : -0.000037886 0.000057738 -0.000014866 16 H : 0.000037886 0.000057738 0.000014866 17 H : -0.000061373 0.000050936 0.000026189 18 H : 0.000061373 0.000050936 -0.000026189 19 H : -0.000035476 0.000024220 0.000049865 20 H : 0.000035476 0.000024220 -0.000049865 21 H : 0.000061373 -0.000050936 0.000026189 22 H : -0.000061373 -0.000050936 -0.000026189 23 H : 0.000037886 -0.000057738 -0.000014866 24 H : -0.000037886 -0.000057738 0.000014866 25 H : -0.000035476 -0.000024220 -0.000049865 26 H : 0.000000000 -0.000000000 -0.000063470 27 H : 0.000035476 -0.000024220 0.000049865 28 H : 0.000000000 0.000000000 0.000063470 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 ... 0.0007535075 RMS gradient ... 0.0000822144 MAX gradient ... 0.0001818973 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000469933 0.000377640 0.000996385 2 C : 0.000469927 0.000377635 -0.000996385 3 C : 0.000414272 0.000127250 -0.000342143 4 C : -0.000414275 0.000127253 0.000342134 5 C : -0.000361858 0.000021652 0.000076082 6 C : 0.000361859 0.000021658 -0.000076084 7 C : -0.000414273 -0.000127258 -0.000342132 8 C : 0.000414270 -0.000127247 0.000342144 9 C : 0.000469929 -0.000377633 0.000996385 10 C : -0.000469930 -0.000377641 -0.000996391 11 C : -0.000361858 -0.000021660 -0.000076086 12 C : 0.000000001 -0.000000003 -0.000654731 13 C : 0.000361864 -0.000021655 0.000076081 14 C : -0.000000001 0.000000006 0.000654729 15 H : -0.000204273 0.000071010 0.000118055 16 H : 0.000204273 0.000071012 -0.000118055 17 H : 0.000134464 -0.000056649 -0.000093693 18 H : -0.000134460 -0.000056649 0.000093695 19 H : 0.000049293 -0.000037442 -0.000174484 20 H : -0.000049295 -0.000037443 0.000174487 21 H : -0.000134460 0.000056645 -0.000093695 22 H : 0.000134463 0.000056649 0.000093694 23 H : 0.000204273 -0.000071011 0.000118055 24 H : -0.000204272 -0.000071009 -0.000118055 25 H : 0.000049297 0.000037446 0.000174492 26 H : 0.000000000 0.000000001 0.000151562 27 H : -0.000049297 0.000037444 -0.000174491 28 H : -0.000000002 -0.000000001 -0.000151553 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000121 0.0000000027 0.0000000018 Norm of the Cartesian gradient ... 0.0029320140 RMS gradient ... 0.0003199090 MAX gradient ... 0.0009963906 ------- TIMINGS ------- Total SCF gradient time .... 1.684 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.091 sec ( 5.4%) RI-J Coulomb gradient .... 0.294 sec ( 17.4%) XC gradient .... 1.224 sec ( 72.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 40.9 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 .... 28 Number of internal coordinates .... 126 Current Energy .... -541.654387228 Eh Current gradient norm .... 0.002932014 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.200 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999940259 Lowest eigenvalues of augmented Hessian: -0.000043482 0.023144811 0.023144811 0.023144811 0.023362946 Length of the computed step .... 0.010931256 The final length of the internal step .... 0.010931256 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009738336 Transforming coordinates: Iter 0: RMS(Cart)= 0.0059023392 RMS(Int)= 0.0009725285 done Storing new coordinates .... done The predicted energy change is .... -0.000021743 Previously predicted energy change .... -0.005292840 Actually observed energy change .... -0.004498971 Ratio of predicted to observed change .... 0.850010819 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0044989713 0.0000050000 NO RMS gradient 0.0004007056 0.0001000000 NO MAX gradient 0.0009375113 0.0003000000 NO RMS step 0.0009738336 0.0020000000 YES MAX step 0.0022558634 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.13 Max(Dihed) 0.11 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,C 0) 1.3956 0.000601 -0.0005 1.3951 2. B(C 2,C 0) 1.3928 -0.000300 0.0002 1.3930 3. B(C 3,C 1) 1.3928 -0.000300 0.0002 1.3930 4. B(C 4,C 2) 1.3956 0.000200 -0.0001 1.3954 5. B(C 5,C 3) 1.3956 0.000200 -0.0001 1.3954 6. B(C 8,C 6) 1.3928 -0.000300 0.0002 1.3930 7. B(C 9,C 7) 1.3928 -0.000300 0.0002 1.3930 8. B(C 9,C 8) 1.3956 0.000601 -0.0005 1.3951 9. B(C 10,C 7) 1.3956 0.000200 -0.0001 1.3954 10. B(C 11,C 10) 1.4059 0.000309 -0.0001 1.4058 11. B(C 11,C 5) 1.4059 0.000309 -0.0001 1.4058 12. B(C 12,C 6) 1.3956 0.000200 -0.0001 1.3954 13. B(C 13,C 12) 1.4059 0.000309 -0.0001 1.4058 14. B(C 13,C 4) 1.4059 0.000309 -0.0001 1.4058 15. B(H 14,C 0) 1.0881 0.000018 -0.0001 1.0880 16. B(H 15,C 1) 1.0881 0.000018 -0.0001 1.0880 17. B(H 16,C 2) 1.0902 -0.000141 0.0002 1.0904 18. B(H 17,C 3) 1.0902 -0.000141 0.0002 1.0904 19. B(H 18,C 4) 1.0901 -0.000168 0.0002 1.0903 20. B(H 19,C 5) 1.0901 -0.000168 0.0002 1.0903 21. B(H 20,C 6) 1.0902 -0.000141 0.0002 1.0904 22. B(H 21,C 7) 1.0902 -0.000141 0.0002 1.0904 23. B(H 22,C 8) 1.0881 0.000018 -0.0001 1.0880 24. B(H 23,C 9) 1.0881 0.000018 -0.0001 1.0880 25. B(H 24,C 10) 1.0901 -0.000168 0.0002 1.0903 26. B(H 25,C 11) 1.0908 -0.000152 0.0002 1.0910 27. B(H 26,C 12) 1.0901 -0.000168 0.0002 1.0903 28. B(H 27,C 13) 1.0908 -0.000152 0.0002 1.0910 29. A(C 1,C 0,C 2) 125.33 0.000882 -0.12 125.22 30. A(C 2,C 0,H 14) 117.25 -0.000612 0.10 117.35 31. A(C 1,C 0,H 14) 116.98 -0.000267 0.02 117.00 32. A(C 0,C 1,H 15) 116.98 -0.000267 0.02 117.00 33. A(C 0,C 1,C 3) 125.33 0.000882 -0.12 125.22 34. A(C 3,C 1,H 15) 117.25 -0.000612 0.10 117.35 35. A(C 4,C 2,H 16) 114.42 -0.000376 0.05 114.47 36. A(C 0,C 2,H 16) 115.36 -0.000564 0.08 115.44 37. A(C 0,C 2,C 4) 130.21 0.000938 -0.13 130.08 38. A(C 1,C 3,H 17) 115.36 -0.000564 0.08 115.44 39. A(C 5,C 3,H 17) 114.42 -0.000376 0.05 114.47 40. A(C 1,C 3,C 5) 130.21 0.000938 -0.13 130.08 41. A(C 2,C 4,C 13) 135.37 0.000254 -0.03 135.34 42. A(C 13,C 4,H 18) 111.77 -0.000064 0.00 111.77 43. A(C 2,C 4,H 18) 112.82 -0.000194 0.02 112.84 44. A(C 11,C 5,H 19) 111.77 -0.000064 0.00 111.77 45. A(C 3,C 5,H 19) 112.82 -0.000194 0.02 112.84 46. A(C 3,C 5,C 11) 135.37 0.000254 -0.03 135.34 47. A(C 8,C 6,H 20) 115.36 -0.000564 0.08 115.44 48. A(C 8,C 6,C 12) 130.21 0.000938 -0.13 130.08 49. A(C 12,C 6,H 20) 114.42 -0.000376 0.05 114.47 50. A(C 10,C 7,H 21) 114.42 -0.000376 0.05 114.47 51. A(C 9,C 7,C 10) 130.21 0.000938 -0.13 130.08 52. A(C 9,C 7,H 21) 115.36 -0.000564 0.08 115.44 53. A(C 6,C 8,H 22) 117.25 -0.000612 0.10 117.35 54. A(C 6,C 8,C 9) 125.33 0.000882 -0.12 125.22 55. A(C 9,C 8,H 22) 116.98 -0.000267 0.02 117.00 56. A(C 7,C 9,C 8) 125.33 0.000882 -0.12 125.22 57. A(C 8,C 9,H 23) 116.98 -0.000267 0.02 117.00 58. A(C 7,C 9,H 23) 117.25 -0.000612 0.10 117.35 59. A(C 7,C 10,C 11) 135.37 0.000254 -0.03 135.34 60. A(C 11,C 10,H 24) 111.77 -0.000064 0.00 111.77 61. A(C 7,C 10,H 24) 112.82 -0.000194 0.02 112.84 62. A(C 5,C 11,C 10) 138.74 -0.000149 0.04 138.78 63. A(C 10,C 11,H 25) 110.63 0.000075 -0.02 110.61 64. A(C 5,C 11,H 25) 110.63 0.000075 -0.02 110.61 65. A(C 6,C 12,C 13) 135.37 0.000254 -0.03 135.34 66. A(C 13,C 12,H 26) 111.77 -0.000064 0.00 111.77 67. A(C 6,C 12,H 26) 112.82 -0.000194 0.02 112.84 68. A(C 4,C 13,C 12) 138.74 -0.000149 0.04 138.78 69. A(C 12,C 13,H 27) 110.63 0.000075 -0.02 110.61 70. A(C 4,C 13,H 27) 110.63 0.000075 -0.02 110.61 71. D(H 15,C 1,C 0,C 2) -11.93 -0.000497 0.04 -11.90 72. D(C 3,C 1,C 0,C 2) 175.86 -0.000466 0.03 175.89 73. D(C 3,C 1,C 0,H 14) -11.93 -0.000497 0.04 -11.90 74. D(H 15,C 1,C 0,H 14) 160.27 -0.000529 0.04 160.31 75. D(C 4,C 2,C 0,C 1) -23.18 -0.000597 0.10 -23.07 76. D(C 4,C 2,C 0,H 14) 164.64 -0.000590 0.11 164.74 77. D(H 16,C 2,C 0,C 1) 157.72 -0.000356 0.02 157.74 78. D(H 16,C 2,C 0,H 14) -14.46 -0.000349 0.02 -14.44 79. D(H 17,C 3,C 1,H 15) -14.46 -0.000349 0.02 -14.44 80. D(C 5,C 3,C 1,H 15) 164.64 -0.000590 0.11 164.74 81. D(C 5,C 3,C 1,C 0) -23.18 -0.000597 0.10 -23.07 82. D(H 17,C 3,C 1,C 0) 157.72 -0.000356 0.02 157.74 83. D(C 13,C 4,C 2,H 16) 162.70 -0.000449 0.04 162.73 84. D(C 13,C 4,C 2,C 0) -16.41 -0.000209 -0.05 -16.46 85. D(H 18,C 4,C 2,C 0) 166.50 -0.000071 -0.05 166.45 86. D(H 18,C 4,C 2,H 16) -14.39 -0.000311 0.04 -14.35 87. D(H 19,C 5,C 3,H 17) -14.39 -0.000311 0.04 -14.35 88. D(H 19,C 5,C 3,C 1) 166.50 -0.000071 -0.05 166.45 89. D(C 11,C 5,C 3,H 17) 162.70 -0.000449 0.04 162.73 90. D(C 11,C 5,C 3,C 1) -16.41 -0.000209 -0.05 -16.46 91. D(H 22,C 8,C 6,H 20) -14.46 -0.000349 0.02 -14.44 92. D(H 22,C 8,C 6,C 12) 164.64 -0.000590 0.11 164.74 93. D(C 9,C 8,C 6,H 20) 157.72 -0.000356 0.02 157.74 94. D(C 9,C 8,C 6,C 12) -23.18 -0.000597 0.10 -23.07 95. D(C 7,C 9,C 8,H 22) -11.93 -0.000497 0.04 -11.90 96. D(C 7,C 9,C 8,C 6) 175.86 -0.000466 0.03 175.89 97. D(H 23,C 9,C 7,H 21) -14.46 -0.000349 0.02 -14.44 98. D(H 23,C 9,C 7,C 10) 164.64 -0.000590 0.11 164.74 99. D(C 8,C 9,C 7,H 21) 157.72 -0.000356 0.02 157.74 100. D(H 23,C 9,C 8,C 6) -11.93 -0.000497 0.04 -11.90 101. D(C 8,C 9,C 7,C 10) -23.18 -0.000597 0.10 -23.07 102. D(H 23,C 9,C 8,H 22) 160.27 -0.000529 0.04 160.31 103. D(H 24,C 10,C 7,H 21) -14.39 -0.000311 0.04 -14.35 104. D(H 24,C 10,C 7,C 9) 166.50 -0.000071 -0.05 166.45 105. D(C 11,C 10,C 7,H 21) 162.70 -0.000449 0.04 162.73 106. D(C 11,C 10,C 7,C 9) -16.41 -0.000209 -0.05 -16.46 107. D(H 25,C 11,C 10,H 24) -10.43 -0.000220 0.05 -10.38 108. D(C 5,C 11,C 10,H 24) 169.57 -0.000220 0.05 169.62 109. D(C 5,C 11,C 10,C 7) -7.54 -0.000080 0.05 -7.49 110. D(H 25,C 11,C 5,H 19) -10.43 -0.000220 0.05 -10.38 111. D(H 25,C 11,C 5,C 3) 172.46 -0.000080 0.05 172.51 112. D(H 25,C 11,C 10,C 7) 172.46 -0.000080 0.05 172.51 113. D(C 10,C 11,C 5,H 19) 169.57 -0.000220 0.05 169.62 114. D(C 10,C 11,C 5,C 3) -7.54 -0.000080 0.05 -7.49 115. D(H 26,C 12,C 6,H 20) -14.39 -0.000311 0.04 -14.35 116. D(H 26,C 12,C 6,C 8) 166.50 -0.000071 -0.05 166.45 117. D(C 13,C 12,C 6,H 20) 162.70 -0.000449 0.04 162.73 118. D(C 13,C 12,C 6,C 8) -16.41 -0.000209 -0.05 -16.46 119. D(H 27,C 13,C 12,H 26) -10.43 -0.000220 0.05 -10.38 120. D(C 4,C 13,C 12,H 26) 169.57 -0.000220 0.05 169.62 121. D(C 4,C 13,C 12,C 6) -7.54 -0.000080 0.05 -7.49 122. D(H 27,C 13,C 4,H 18) -10.43 -0.000220 0.05 -10.38 123. D(H 27,C 13,C 4,C 2) 172.46 -0.000080 0.05 172.51 124. D(H 27,C 13,C 12,C 6) 172.46 -0.000080 0.05 172.51 125. D(C 12,C 13,C 4,H 18) 169.57 -0.000220 0.05 169.62 126. D(C 12,C 13,C 4,C 2) -7.54 -0.000080 0.05 -7.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.470 %) Internal coordinates : 0.000 s ( 1.009 %) B/P matrices and projection : 0.003 s (43.861 %) Hessian update/contruction : 0.000 s ( 6.452 %) Making the step : 0.001 s (22.817 %) Converting the step to Cartesian: 0.000 s ( 2.783 %) Storing new data : 0.000 s ( 0.574 %) Checking convergence : 0.000 s ( 2.157 %) Final printing : 0.001 s (19.861 %) Total time : 0.006 s Time for energy+gradient : 22.115 s Time for complete geometry iter : 24.753 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.695606 1.322987 0.052403 C 0.695606 1.322987 -0.052403 C -1.411160 1.282239 1.246862 C 1.411160 1.282239 -1.246862 C -1.031008 0.817499 2.506531 C 1.031008 0.817498 -2.506531 C 1.411160 -1.282239 1.246862 C -1.411160 -1.282239 -1.246862 C 0.695606 -1.322987 0.052403 C -0.695606 -1.322987 -0.052403 C -1.031008 -0.817498 -2.506531 C -0.000000 0.000000 -3.001352 C 1.031008 -0.817498 2.506531 C -0.000000 0.000000 3.001352 H -1.259963 1.488737 -0.862943 H 1.259963 1.488737 0.862943 H -2.432657 1.660129 1.194114 H 2.432658 1.660129 -1.194114 H -1.715707 1.127508 3.296387 H 1.715707 1.127507 -3.296387 H 2.432658 -1.660129 1.194114 H -2.432657 -1.660129 -1.194114 H 1.259963 -1.488737 -0.862943 H -1.259963 -1.488737 0.862943 H -1.715707 -1.127508 -3.296387 H -0.000000 0.000000 -4.092363 H 1.715707 -1.127507 3.296387 H 0.000000 0.000000 4.092363 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.314504 2.500083 0.099028 1 C 6.0000 0 12.011 1.314504 2.500083 -0.099028 2 C 6.0000 0 12.011 -2.666707 2.423080 2.356228 3 C 6.0000 0 12.011 2.666707 2.423080 -2.356228 4 C 6.0000 0 12.011 -1.948323 1.544848 4.736657 5 C 6.0000 0 12.011 1.948323 1.544848 -4.736657 6 C 6.0000 0 12.011 2.666707 -2.423080 2.356228 7 C 6.0000 0 12.011 -2.666707 -2.423080 -2.356228 8 C 6.0000 0 12.011 1.314504 -2.500083 0.099028 9 C 6.0000 0 12.011 -1.314504 -2.500084 -0.099028 10 C 6.0000 0 12.011 -1.948323 -1.544848 -4.736657 11 C 6.0000 0 12.011 -0.000000 0.000000 -5.671733 12 C 6.0000 0 12.011 1.948323 -1.544848 4.736657 13 C 6.0000 0 12.011 -0.000000 0.000000 5.671733 14 H 1.0000 0 1.008 -2.380984 2.813305 -1.630725 15 H 1.0000 0 1.008 2.380984 2.813305 1.630725 16 H 1.0000 0 1.008 -4.597056 3.137189 2.256548 17 H 1.0000 0 1.008 4.597056 3.137189 -2.256548 18 H 1.0000 0 1.008 -3.242215 2.130681 6.229268 19 H 1.0000 0 1.008 3.242215 2.130680 -6.229268 20 H 1.0000 0 1.008 4.597057 -3.137189 2.256548 21 H 1.0000 0 1.008 -4.597056 -3.137189 -2.256548 22 H 1.0000 0 1.008 2.380984 -2.813305 -1.630725 23 H 1.0000 0 1.008 -2.380984 -2.813305 1.630725 24 H 1.0000 0 1.008 -3.242215 -2.130680 -6.229268 25 H 1.0000 0 1.008 -0.000000 0.000000 -7.733445 26 H 1.0000 0 1.008 3.242215 -2.130680 6.229268 27 H 1.0000 0 1.008 0.000000 0.000000 7.733445 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.395153337012 0.00000000 0.00000000 C 1 2 0 1.392986389922 125.21514064 0.00000000 C 2 1 3 1.392986383532 125.21514043 175.89615330 C 3 1 2 1.395444168492 130.07957388 336.92705512 C 4 2 1 1.395444175413 130.07957573 336.92705560 C 2 1 3 2.997884247926 101.85612607 60.56667512 C 1 2 3 2.997884619911 101.85611744 244.67052199 C 7 2 1 1.392986386260 62.04257146 66.00783085 C 8 1 2 1.392986385638 62.04256708 66.00782519 C 8 1 2 1.395444170596 92.10789341 290.78292652 C 11 8 1 1.405748656793 135.33488820 37.93796902 C 7 2 1 1.395444180077 92.10789699 290.78293445 C 5 3 1 1.405748658587 135.33488598 343.54009859 H 1 2 3 1.088039540593 117.00237056 172.20732190 H 2 1 3 1.088039544185 117.00237062 348.10347621 H 3 1 2 1.090430870493 115.44176008 157.73944524 H 4 2 1 1.090430869080 115.44175911 157.73944308 H 5 3 1 1.090316557972 112.84076839 166.44975302 H 6 4 2 1.090316554066 112.84076748 166.44974864 H 7 2 1 1.090430867068 120.25126576 170.69128955 H 8 1 2 1.090430868785 120.25127061 170.69128062 H 9 7 2 1.088039545078 117.34800896 97.83509776 H 10 8 1 1.088039541402 117.34800846 97.83510539 H 11 8 1 1.090316557723 112.84076780 220.84761651 H 12 11 8 1.091010849657 110.60958768 172.50421668 H 13 7 2 1.090316554510 112.84076652 220.84762017 H 14 5 3 1.091010844679 110.60958778 172.50421975 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636457721779 0.00000000 0.00000000 C 1 2 0 2.632362785231 125.21514064 0.00000000 C 2 1 3 2.632362773158 125.21514043 175.89615330 C 3 1 2 2.637007313627 130.07957388 336.92705512 C 4 2 1 2.637007326705 130.07957573 336.92705560 C 2 1 3 5.665180209776 101.85612607 60.56667512 C 1 2 3 5.665180912727 101.85611744 244.67052199 C 7 2 1 2.632362778312 62.04257146 66.00783085 C 8 1 2 2.632362777138 62.04256708 66.00782519 C 8 1 2 2.637007317602 92.10789341 290.78292652 C 11 8 1 2.656479974467 135.33488820 37.93796902 C 7 2 1 2.637007335520 92.10789699 290.78293445 C 5 3 1 2.656479977857 135.33488598 343.54009859 H 1 2 3 2.056096754599 117.00237056 172.20732190 H 2 1 3 2.056096761386 117.00237062 348.10347621 H 3 1 2 2.060615713205 115.44176008 157.73944524 H 4 2 1 2.060615710534 115.44175911 157.73944308 H 5 3 1 2.060399693847 112.84076839 166.44975302 H 6 4 2 2.060399686466 112.84076748 166.44974864 H 7 2 1 2.060615706733 120.25126576 170.69128955 H 8 1 2 2.060615709978 120.25127061 170.69128062 H 9 7 2 2.056096763075 117.34800896 97.83509776 H 10 8 1 2.056096756127 117.34800846 97.83510539 H 11 8 1 2.060399693377 112.84076780 220.84761651 H 12 11 8 2.061711714988 110.60958768 172.50421668 H 13 7 2 2.060399687304 112.84076652 220.84762017 H 14 5 3 2.061711705582 110.60958778 172.50421975 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12221 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 29865 la=0 lb=0: 4057 shell pairs la=1 lb=0: 4770 shell pairs la=1 lb=1: 1438 shell pairs la=2 lb=0: 1152 shell pairs la=2 lb=1: 708 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 17.38 MB left = 3982.62 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 832.152788924457 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.929e-05 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.021 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 ... 128100 Total number of batches ... 2013 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 21.7 MB ************************************************************ * Program running with 16 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 -541.6473554817636114 0.00e+00 2.99e-04 1.67e-03 1.36e-04 0.5 *** Restarting incremental Fock matrix formation *** 2 -541.6473811092142796 -2.56e-05 7.46e-05 4.27e-04 1.03e-04 0.5 3 -541.6473826697546201 -1.56e-06 9.28e-05 5.70e-04 7.23e-05 0.4 4 -541.6473826073369082 6.24e-08 4.52e-05 2.75e-04 8.54e-05 0.4 5 -541.6473829940767928 -3.87e-07 2.02e-05 1.10e-04 2.86e-05 0.4 6 -541.6473829457048623 4.84e-08 1.10e-05 6.47e-05 5.70e-05 0.3 7 -541.6473830290400429 -8.33e-08 9.23e-06 5.13e-05 5.37e-06 0.3 8 -541.6473830139001393 1.51e-08 5.31e-06 3.36e-05 7.43e-06 0.3 9 -541.6473830220828631 -8.18e-09 1.65e-06 1.50e-05 2.66e-07 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64738302256580 Eh -14738.97461 eV Components: Nuclear Repulsion : 832.15278892445679 Eh 22644.02859 eV Electronic Energy : -1373.80017194702259 Eh -37383.00319 eV One Electron Energy: -2381.20764406912622 Eh -64795.95416 eV Two Electron Energy: 1007.40747212210374 Eh 27412.95096 eV Virial components: Potential Energy : -1080.77431534659127 Eh -29409.36426 eV Kinetic Energy : 539.12693232402535 Eh 14670.38966 eV Virial Ratio : 2.00467505989299 DFT components: N(Alpha) : 48.999997441368 electrons N(Beta) : 48.999997441368 electrons N(Total) : 97.999994882736 electrons E(X) : -77.757106336703 Eh E(C) : -3.128901455293 Eh E(XC) : -80.886007791996 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.1827e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4954e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6509e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7002e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6567e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.8770e-07 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 5.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013615196 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006579938 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.654418280484 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000072739 0.000141037 0.000008964 2 C : 0.000072739 0.000141037 -0.000008964 3 C : -0.000133474 0.000130427 0.000098479 4 C : 0.000133474 0.000130427 -0.000098479 5 C : -0.000085211 0.000073249 0.000156416 6 C : 0.000085211 0.000073249 -0.000156416 7 C : 0.000133474 -0.000130427 0.000098479 8 C : -0.000133474 -0.000130427 -0.000098479 9 C : 0.000072739 -0.000141037 0.000008964 10 C : -0.000072739 -0.000141037 -0.000008964 11 C : -0.000085211 -0.000073249 -0.000156416 12 C : -0.000000000 0.000000000 -0.000181957 13 C : 0.000085211 -0.000073249 0.000156416 14 C : -0.000000000 0.000000000 0.000181957 15 H : -0.000037756 0.000057481 -0.000015152 16 H : 0.000037756 0.000057481 0.000015152 17 H : -0.000061546 0.000050988 0.000026237 18 H : 0.000061546 0.000050988 -0.000026237 19 H : -0.000035581 0.000024266 0.000049995 20 H : 0.000035581 0.000024266 -0.000049995 21 H : 0.000061546 -0.000050988 0.000026237 22 H : -0.000061546 -0.000050988 -0.000026237 23 H : 0.000037756 -0.000057481 -0.000015152 24 H : -0.000037756 -0.000057481 0.000015152 25 H : -0.000035581 -0.000024266 -0.000049995 26 H : -0.000000000 0.000000000 -0.000063650 27 H : 0.000035581 -0.000024266 0.000049995 28 H : -0.000000000 -0.000000000 0.000063650 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 ... 0.0007532569 RMS gradient ... 0.0000821871 MAX gradient ... 0.0001819571 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000095572 0.000138056 0.000562705 2 C : 0.000095575 0.000138050 -0.000562703 3 C : 0.000379778 -0.000085296 -0.000189742 4 C : -0.000379781 -0.000085298 0.000189760 5 C : -0.000123918 -0.000085049 -0.000065973 6 C : 0.000123917 -0.000085055 0.000065968 7 C : -0.000379771 0.000085293 -0.000189755 8 C : 0.000379777 0.000085291 0.000189742 9 C : 0.000095572 -0.000138051 0.000562707 10 C : -0.000095572 -0.000138055 -0.000562700 11 C : -0.000123924 0.000085050 0.000065974 12 C : 0.000000002 0.000000004 -0.000300468 13 C : 0.000123914 0.000085057 -0.000065967 14 C : -0.000000003 -0.000000003 0.000300472 15 H : -0.000137229 0.000050259 0.000066490 16 H : 0.000137230 0.000050253 -0.000066485 17 H : -0.000002758 0.000007088 -0.000069540 18 H : 0.000002763 0.000007092 0.000069538 19 H : -0.000031576 0.000009414 -0.000053991 20 H : 0.000031575 0.000009412 0.000053990 21 H : 0.000002758 -0.000007087 -0.000069540 22 H : -0.000002756 -0.000007086 0.000069541 23 H : 0.000137230 -0.000050255 0.000066484 24 H : -0.000137228 -0.000050257 -0.000066489 25 H : -0.000031576 -0.000009415 0.000053987 26 H : 0.000000000 -0.000000001 0.000025713 27 H : 0.000031571 -0.000009409 -0.000053995 28 H : 0.000000002 0.000000001 -0.000025723 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000049 0.0000000057 0.0000000001 Norm of the Cartesian gradient ... 0.0015992804 RMS gradient ... 0.0001744958 MAX gradient ... 0.0005627070 ------- TIMINGS ------- Total SCF gradient time .... 1.658 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.087 sec ( 5.3%) RI-J Coulomb gradient .... 0.297 sec ( 17.9%) XC gradient .... 1.201 sec ( 72.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 40.9 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 .... 28 Number of internal coordinates .... 126 Current Energy .... -541.654418280 Eh Current gradient norm .... 0.001599280 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 .... 0.999903036 Lowest eigenvalues of augmented Hessian: -0.000019816 0.023144811 0.023144811 0.023144811 0.023226176 Length of the computed step .... 0.013926790 The final length of the internal step .... 0.013926790 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012406970 Transforming coordinates: Iter 0: RMS(Cart)= 0.0040624893 RMS(Int)= 0.0012399937 done Storing new coordinates .... done The predicted energy change is .... -0.000009910 Previously predicted energy change .... -0.000021743 Actually observed energy change .... -0.000031052 Ratio of predicted to observed change .... 1.428124909 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000310524 0.0000050000 NO RMS gradient 0.0001757451 0.0001000000 NO MAX gradient 0.0004902843 0.0003000000 NO RMS step 0.0012406970 0.0020000000 YES MAX step 0.0029996164 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.14 Max(Dihed) 0.17 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3952 0.000129 -0.0002 1.3949 2. B(C 2,C 0) 1.3930 -0.000270 0.0004 1.3934 3. B(C 3,C 1) 1.3930 -0.000270 0.0004 1.3934 4. B(C 4,C 2) 1.3954 -0.000014 0.0000 1.3955 5. B(C 5,C 3) 1.3954 -0.000014 0.0000 1.3955 6. B(C 8,C 6) 1.3930 -0.000270 0.0004 1.3934 7. B(C 9,C 7) 1.3930 -0.000270 0.0004 1.3934 8. B(C 9,C 8) 1.3952 0.000129 -0.0002 1.3949 9. B(C 10,C 7) 1.3954 -0.000014 0.0000 1.3955 10. B(C 11,C 10) 1.4057 0.000003 0.0001 1.4058 11. B(C 11,C 5) 1.4057 0.000003 0.0001 1.4058 12. B(C 12,C 6) 1.3954 -0.000014 0.0000 1.3955 13. B(C 13,C 12) 1.4057 0.000003 0.0001 1.4058 14. B(C 13,C 4) 1.4057 0.000003 0.0001 1.4058 15. B(H 14,C 0) 1.0880 0.000023 -0.0001 1.0879 16. B(H 15,C 1) 1.0880 0.000023 -0.0001 1.0879 17. B(H 16,C 2) 1.0904 0.000008 -0.0000 1.0904 18. B(H 17,C 3) 1.0904 0.000008 -0.0000 1.0904 19. B(H 18,C 4) 1.0903 -0.000017 0.0001 1.0904 20. B(H 19,C 5) 1.0903 -0.000017 0.0001 1.0904 21. B(H 20,C 6) 1.0904 0.000008 -0.0000 1.0904 22. B(H 21,C 7) 1.0904 0.000008 -0.0000 1.0904 23. B(H 22,C 8) 1.0880 0.000023 -0.0001 1.0879 24. B(H 23,C 9) 1.0880 0.000023 -0.0001 1.0879 25. B(H 24,C 10) 1.0903 -0.000017 0.0001 1.0904 26. B(H 25,C 11) 1.0910 -0.000026 0.0001 1.0911 27. B(H 26,C 12) 1.0903 -0.000017 0.0001 1.0904 28. B(H 27,C 13) 1.0910 -0.000026 0.0001 1.0911 29. A(C 1,C 0,C 2) 125.22 0.000444 -0.12 125.09 30. A(C 2,C 0,H 14) 117.35 -0.000356 0.11 117.46 31. A(C 1,C 0,H 14) 117.00 -0.000084 0.01 117.01 32. A(C 0,C 1,H 15) 117.00 -0.000084 0.01 117.01 33. A(C 0,C 1,C 3) 125.22 0.000444 -0.12 125.09 34. A(C 3,C 1,H 15) 117.35 -0.000356 0.11 117.46 35. A(C 4,C 2,H 16) 114.47 -0.000176 0.05 114.52 36. A(C 0,C 2,H 16) 115.44 -0.000315 0.09 115.53 37. A(C 0,C 2,C 4) 130.08 0.000490 -0.14 129.94 38. A(C 1,C 3,H 17) 115.44 -0.000315 0.09 115.53 39. A(C 5,C 3,H 17) 114.47 -0.000176 0.05 114.52 40. A(C 1,C 3,C 5) 130.08 0.000490 -0.14 129.94 41. A(C 2,C 4,C 13) 135.33 0.000055 -0.01 135.32 42. A(C 13,C 4,H 18) 111.77 0.000030 -0.01 111.76 43. A(C 2,C 4,H 18) 112.84 -0.000086 0.02 112.86 44. A(C 11,C 5,H 19) 111.77 0.000030 -0.01 111.76 45. A(C 3,C 5,H 19) 112.84 -0.000086 0.02 112.86 46. A(C 3,C 5,C 11) 135.33 0.000055 -0.01 135.32 47. A(C 8,C 6,H 20) 115.44 -0.000315 0.09 115.53 48. A(C 8,C 6,C 12) 130.08 0.000490 -0.14 129.94 49. A(C 12,C 6,H 20) 114.47 -0.000176 0.05 114.52 50. A(C 10,C 7,H 21) 114.47 -0.000176 0.05 114.52 51. A(C 9,C 7,C 10) 130.08 0.000490 -0.14 129.94 52. A(C 9,C 7,H 21) 115.44 -0.000315 0.09 115.53 53. A(C 6,C 8,H 22) 117.35 -0.000356 0.11 117.46 54. A(C 6,C 8,C 9) 125.22 0.000444 -0.12 125.09 55. A(C 9,C 8,H 22) 117.00 -0.000084 0.01 117.01 56. A(C 7,C 9,C 8) 125.22 0.000444 -0.12 125.09 57. A(C 8,C 9,H 23) 117.00 -0.000084 0.01 117.01 58. A(C 7,C 9,H 23) 117.35 -0.000356 0.11 117.46 59. A(C 7,C 10,C 11) 135.33 0.000055 -0.01 135.32 60. A(C 11,C 10,H 24) 111.77 0.000030 -0.01 111.76 61. A(C 7,C 10,H 24) 112.84 -0.000086 0.02 112.86 62. A(C 5,C 11,C 10) 138.78 -0.000256 0.08 138.86 63. A(C 10,C 11,H 25) 110.61 0.000128 -0.04 110.57 64. A(C 5,C 11,H 25) 110.61 0.000128 -0.04 110.57 65. A(C 6,C 12,C 13) 135.33 0.000055 -0.01 135.32 66. A(C 13,C 12,H 26) 111.77 0.000030 -0.01 111.76 67. A(C 6,C 12,H 26) 112.84 -0.000086 0.02 112.86 68. A(C 4,C 13,C 12) 138.78 -0.000256 0.08 138.86 69. A(C 12,C 13,H 27) 110.61 0.000128 -0.04 110.57 70. A(C 4,C 13,H 27) 110.61 0.000128 -0.04 110.57 71. D(H 15,C 1,C 0,C 2) -11.90 -0.000158 0.13 -11.77 72. D(C 3,C 1,C 0,C 2) 175.90 -0.000162 0.17 176.07 73. D(C 3,C 1,C 0,H 14) -11.90 -0.000158 0.13 -11.77 74. D(H 15,C 1,C 0,H 14) 160.31 -0.000154 0.08 160.39 75. D(C 4,C 2,C 0,C 1) -23.07 -0.000134 0.00 -23.07 76. D(C 4,C 2,C 0,H 14) 164.74 -0.000157 0.06 164.80 77. D(H 16,C 2,C 0,C 1) 157.74 -0.000064 -0.06 157.68 78. D(H 16,C 2,C 0,H 14) -14.44 -0.000087 -0.01 -14.45 79. D(H 17,C 3,C 1,H 15) -14.44 -0.000087 -0.01 -14.45 80. D(C 5,C 3,C 1,H 15) 164.74 -0.000157 0.06 164.80 81. D(C 5,C 3,C 1,C 0) -23.07 -0.000134 0.00 -23.07 82. D(H 17,C 3,C 1,C 0) 157.74 -0.000064 -0.06 157.68 83. D(C 13,C 4,C 2,H 16) 162.73 -0.000096 -0.05 162.69 84. D(C 13,C 4,C 2,C 0) -16.46 -0.000025 -0.11 -16.57 85. D(H 18,C 4,C 2,C 0) 166.45 -0.000003 -0.05 166.40 86. D(H 18,C 4,C 2,H 16) -14.36 -0.000074 0.02 -14.34 87. D(H 19,C 5,C 3,H 17) -14.36 -0.000074 0.02 -14.34 88. D(H 19,C 5,C 3,C 1) 166.45 -0.000003 -0.05 166.40 89. D(C 11,C 5,C 3,H 17) 162.73 -0.000096 -0.05 162.69 90. D(C 11,C 5,C 3,C 1) -16.46 -0.000025 -0.11 -16.57 91. D(H 22,C 8,C 6,H 20) -14.44 -0.000087 -0.01 -14.45 92. D(H 22,C 8,C 6,C 12) 164.74 -0.000157 0.06 164.80 93. D(C 9,C 8,C 6,H 20) 157.74 -0.000064 -0.06 157.68 94. D(C 9,C 8,C 6,C 12) -23.07 -0.000134 0.00 -23.07 95. D(C 7,C 9,C 8,H 22) -11.90 -0.000158 0.13 -11.77 96. D(C 7,C 9,C 8,C 6) 175.90 -0.000162 0.17 176.07 97. D(H 23,C 9,C 7,H 21) -14.44 -0.000087 -0.01 -14.45 98. D(H 23,C 9,C 7,C 10) 164.74 -0.000157 0.06 164.80 99. D(C 8,C 9,C 7,H 21) 157.74 -0.000064 -0.06 157.68 100. D(H 23,C 9,C 8,C 6) -11.90 -0.000158 0.13 -11.77 101. D(C 8,C 9,C 7,C 10) -23.07 -0.000134 0.00 -23.07 102. D(H 23,C 9,C 8,H 22) 160.31 -0.000154 0.08 160.39 103. D(H 24,C 10,C 7,H 21) -14.36 -0.000074 0.02 -14.34 104. D(H 24,C 10,C 7,C 9) 166.45 -0.000003 -0.05 166.40 105. D(C 11,C 10,C 7,H 21) 162.73 -0.000096 -0.05 162.69 106. D(C 11,C 10,C 7,C 9) -16.46 -0.000025 -0.11 -16.57 107. D(H 25,C 11,C 10,H 24) -10.38 -0.000056 0.06 -10.33 108. D(C 5,C 11,C 10,H 24) 169.62 -0.000056 0.06 169.67 109. D(C 5,C 11,C 10,C 7) -7.50 -0.000032 0.12 -7.38 110. D(H 25,C 11,C 5,H 19) -10.38 -0.000056 0.06 -10.33 111. D(H 25,C 11,C 5,C 3) 172.50 -0.000032 0.12 172.62 112. D(H 25,C 11,C 10,C 7) 172.50 -0.000032 0.12 172.62 113. D(C 10,C 11,C 5,H 19) 169.62 -0.000056 0.06 169.67 114. D(C 10,C 11,C 5,C 3) -7.50 -0.000032 0.12 -7.38 115. D(H 26,C 12,C 6,H 20) -14.36 -0.000074 0.02 -14.34 116. D(H 26,C 12,C 6,C 8) 166.45 -0.000003 -0.05 166.40 117. D(C 13,C 12,C 6,H 20) 162.73 -0.000096 -0.05 162.69 118. D(C 13,C 12,C 6,C 8) -16.46 -0.000025 -0.11 -16.57 119. D(H 27,C 13,C 12,H 26) -10.38 -0.000056 0.06 -10.33 120. D(C 4,C 13,C 12,H 26) 169.62 -0.000056 0.06 169.67 121. D(C 4,C 13,C 12,C 6) -7.50 -0.000032 0.12 -7.38 122. D(H 27,C 13,C 4,H 18) -10.38 -0.000056 0.06 -10.33 123. D(H 27,C 13,C 4,C 2) 172.50 -0.000032 0.12 172.62 124. D(H 27,C 13,C 12,C 6) 172.50 -0.000032 0.12 172.62 125. D(C 12,C 13,C 4,H 18) 169.62 -0.000056 0.06 169.67 126. D(C 12,C 13,C 4,C 2) -7.50 -0.000032 0.12 -7.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.441 %) Internal coordinates : 0.000 s ( 0.984 %) B/P matrices and projection : 0.003 s (44.706 %) Hessian update/contruction : 0.000 s ( 5.853 %) Making the step : 0.001 s (22.752 %) Converting the step to Cartesian: 0.000 s ( 2.884 %) Storing new data : 0.000 s ( 0.577 %) Checking convergence : 0.000 s ( 1.714 %) Final printing : 0.001 s (20.037 %) Total time : 0.006 s Time for energy+gradient : 20.224 s Time for complete geometry iter : 22.814 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.695660 1.320630 0.050032 C 0.695660 1.320631 -0.050032 C -1.412892 1.281510 1.244018 C 1.412892 1.281510 -1.244018 C -1.031159 0.817956 2.503673 C 1.031159 0.817956 -2.503673 C 1.412892 -1.281510 1.244018 C -1.412892 -1.281510 -1.244018 C 0.695660 -1.320631 0.050032 C -0.695660 -1.320630 -0.050032 C -1.031159 -0.817956 -2.503673 C 0.000000 0.000000 -2.997580 C 1.031159 -0.817956 2.503673 C 0.000000 -0.000000 2.997580 H -1.257028 1.485683 -0.867162 H 1.257028 1.485684 0.867161 H -2.434255 1.659758 1.191345 H 2.434255 1.659759 -1.191346 H -1.714690 1.128474 3.294423 H 1.714690 1.128475 -3.294423 H 2.434255 -1.659759 1.191346 H -2.434255 -1.659758 -1.191345 H 1.257028 -1.485684 -0.867161 H -1.257028 -1.485683 0.867162 H -1.714690 -1.128474 -3.294423 H 0.000000 -0.000000 -4.088677 H 1.714690 -1.128475 3.294423 H 0.000000 0.000000 4.088677 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.314607 2.495629 0.094546 1 C 6.0000 0 12.011 1.314607 2.495630 -0.094547 2 C 6.0000 0 12.011 -2.669980 2.421702 2.350852 3 C 6.0000 0 12.011 2.669980 2.421704 -2.350853 4 C 6.0000 0 12.011 -1.948608 1.545713 4.731256 5 C 6.0000 0 12.011 1.948608 1.545713 -4.731257 6 C 6.0000 0 12.011 2.669980 -2.421704 2.350853 7 C 6.0000 0 12.011 -2.669980 -2.421702 -2.350852 8 C 6.0000 0 12.011 1.314607 -2.495630 0.094547 9 C 6.0000 0 12.011 -1.314607 -2.495629 -0.094546 10 C 6.0000 0 12.011 -1.948608 -1.545713 -4.731256 11 C 6.0000 0 12.011 0.000000 0.000000 -5.664606 12 C 6.0000 0 12.011 1.948608 -1.545714 4.731257 13 C 6.0000 0 12.011 0.000000 -0.000000 5.664606 14 H 1.0000 0 1.008 -2.375439 2.807534 -1.638698 15 H 1.0000 0 1.008 2.375438 2.807537 1.638697 16 H 1.0000 0 1.008 -4.600076 3.136487 2.251316 17 H 1.0000 0 1.008 4.600076 3.136490 -2.251317 18 H 1.0000 0 1.008 -3.240295 2.132508 6.225557 19 H 1.0000 0 1.008 3.240295 2.132508 -6.225557 20 H 1.0000 0 1.008 4.600076 -3.136490 2.251317 21 H 1.0000 0 1.008 -4.600076 -3.136487 -2.251316 22 H 1.0000 0 1.008 2.375438 -2.807536 -1.638697 23 H 1.0000 0 1.008 -2.375439 -2.807534 1.638698 24 H 1.0000 0 1.008 -3.240295 -2.132508 -6.225557 25 H 1.0000 0 1.008 0.000000 -0.000000 -7.726479 26 H 1.0000 0 1.008 3.240295 -2.132508 6.225557 27 H 1.0000 0 1.008 0.000000 0.000000 7.726479 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394913540292 0.00000000 0.00000000 C 1 2 0 1.393397058834 125.09116130 0.00000000 C 2 1 3 1.393397046170 125.09116015 176.06734297 C 3 1 2 1.395469279356 129.94194619 336.93085337 C 4 2 1 1.395469248062 129.94194253 336.93088559 C 2 1 3 2.993346970945 102.00398043 60.74932033 C 1 2 3 2.993345265850 102.00404180 244.68193733 C 7 2 1 1.393397049697 62.00661723 65.78000649 C 8 1 2 1.393397045758 62.00662408 65.78003718 C 8 1 2 1.395469267856 92.05838259 290.67170774 C 6 4 2 1.405804206074 135.32209026 343.42734274 C 7 2 1 1.395469256721 92.05837163 290.67166840 C 13 7 2 1.405804214311 135.32209007 37.80093106 H 1 2 3 1.087942932161 117.01250154 172.16173033 H 2 1 3 1.087942926359 117.01250315 348.22908252 H 3 1 2 1.090425698720 115.53135245 157.67827493 H 4 2 1 1.090425681261 115.53135368 157.67830970 H 5 3 1 1.090376822048 112.86392640 166.40187581 H 6 4 2 1.090376819413 112.86392785 166.40188957 H 7 2 1 1.090425695161 120.33783297 170.52215826 H 8 1 2 1.090425702183 120.33781306 170.52219874 H 9 7 2 1.087942924909 117.45569080 97.88341997 H 10 8 1 1.087942933521 117.45568931 97.88338455 H 11 8 1 1.090376814416 112.86392528 220.77548866 H 12 6 4 1.091096392150 110.56894744 172.62560158 H 13 7 2 1.090376838301 112.86392774 220.77547951 H 14 13 7 1.091096410004 110.56894771 172.62560597 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636004571650 0.00000000 0.00000000 C 1 2 0 2.633138837007 125.09116130 0.00000000 C 2 1 3 2.633138813076 125.09116015 176.06734297 C 3 1 2 2.637054766284 129.94194619 336.93085337 C 4 2 1 2.637054707147 129.94194253 336.93088559 C 2 1 3 5.656605998889 102.00398043 60.74932033 C 1 2 3 5.656602776726 102.00404180 244.68193733 C 7 2 1 2.633138819742 62.00661723 65.78000649 C 8 1 2 2.633138812297 62.00662408 65.78003718 C 8 1 2 2.637054744551 92.05838259 290.67170774 C 6 4 2 2.656584947395 135.32209026 343.42734274 C 7 2 1 2.637054723510 92.05837163 290.67166840 C 13 7 2 2.656584962960 135.32209007 37.80093106 H 1 2 3 2.055914191120 117.01250154 172.16173033 H 2 1 3 2.055914180155 117.01250315 348.22908252 H 3 1 2 2.060605939970 115.53135245 157.67827493 H 4 2 1 2.060605906978 115.53135368 157.67830970 H 5 3 1 2.060513576446 112.86392640 166.40187581 H 6 4 2 2.060513571467 112.86392785 166.40188957 H 7 2 1 2.060605933245 120.33783297 170.52215826 H 8 1 2 2.060605946514 120.33781306 170.52219874 H 9 7 2 2.055914177415 117.45569080 97.88341997 H 10 8 1 2.055914193690 117.45568931 97.88338455 H 11 8 1 2.060513562023 112.86392528 220.77548866 H 12 6 4 2.061873366874 110.56894744 172.62560158 H 13 7 2 2.060513607160 112.86392774 220.77547951 H 14 13 7 2.061873400613 110.56894771 172.62560597 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12225 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 29879 la=0 lb=0: 4057 shell pairs la=1 lb=0: 4774 shell pairs la=1 lb=1: 1438 shell pairs la=2 lb=0: 1152 shell pairs la=2 lb=1: 708 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 17.39 MB left = 3982.61 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 832.574244894402 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.908e-05 Time for diagonalization ... 0.013 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.021 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 ... 128092 Total number of batches ... 2013 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 21.7 MB ************************************************************ * Program running with 16 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 -541.6473603070567151 0.00e+00 2.09e-04 9.25e-04 1.07e-04 0.5 *** Restarting incremental Fock matrix formation *** 2 -541.6473781263352976 -1.78e-05 6.00e-05 2.59e-04 9.60e-05 0.5 3 -541.6473792501715252 -1.12e-06 6.87e-05 4.21e-04 8.22e-05 0.4 4 -541.6473790958491463 1.54e-07 3.60e-05 2.19e-04 1.11e-04 0.4 5 -541.6473794606422416 -3.65e-07 2.00e-05 9.63e-05 3.12e-05 0.4 6 -541.6473793981958806 6.24e-08 1.25e-05 5.54e-05 5.99e-05 0.3 7 -541.6473794931423527 -9.49e-08 4.44e-06 3.71e-05 2.71e-06 0.3 8 -541.6473794870200891 6.12e-09 2.61e-06 1.88e-05 3.80e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64737947974527 Eh -14738.97451 eV Components: Nuclear Repulsion : 832.57424489440245 Eh 22655.49699 eV Electronic Energy : -1374.22162437414772 Eh -37394.47150 eV One Electron Energy: -2382.05071231043394 Eh -64818.89521 eV Two Electron Energy: 1007.82908793628621 Eh 27424.42371 eV Virial components: Potential Energy : -1080.77357467455477 Eh -29409.34411 eV Kinetic Energy : 539.12619519480961 Eh 14670.36960 eV Virial Ratio : 2.00467642698019 DFT components: N(Alpha) : 48.999997573906 electrons N(Beta) : 48.999997573906 electrons N(Total) : 97.999995147812 electrons E(X) : -77.757047760062 Eh E(C) : -3.129122293150 Eh E(XC) : -80.886170053212 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1223e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8782e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6120e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3409e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.8035e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2812e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013627891 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006577809 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.654429561151 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) XC gradient ... done ( 1.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000072706 0.000140629 0.000008708 2 C : 0.000072706 0.000140629 -0.000008708 3 C : -0.000133656 0.000130355 0.000098460 4 C : 0.000133656 0.000130355 -0.000098460 5 C : -0.000085238 0.000073316 0.000156464 6 C : 0.000085238 0.000073316 -0.000156464 7 C : 0.000133656 -0.000130355 0.000098460 8 C : -0.000133656 -0.000130355 -0.000098460 9 C : 0.000072706 -0.000140629 0.000008708 10 C : -0.000072706 -0.000140629 -0.000008708 11 C : -0.000085238 -0.000073316 -0.000156464 12 C : 0.000000000 0.000000000 -0.000181962 13 C : 0.000085238 -0.000073316 0.000156464 14 C : 0.000000000 -0.000000000 0.000181962 15 H : -0.000037637 0.000057282 -0.000015380 16 H : 0.000037637 0.000057283 0.000015380 17 H : -0.000061627 0.000051027 0.000026242 18 H : 0.000061627 0.000051027 -0.000026241 19 H : -0.000035615 0.000024333 0.000050068 20 H : 0.000035615 0.000024333 -0.000050068 21 H : 0.000061627 -0.000051027 0.000026241 22 H : -0.000061627 -0.000051027 -0.000026242 23 H : 0.000037637 -0.000057283 -0.000015380 24 H : -0.000037637 -0.000057282 0.000015380 25 H : -0.000035615 -0.000024333 -0.000050068 26 H : 0.000000000 -0.000000000 -0.000063783 27 H : 0.000035615 -0.000024333 0.000050068 28 H : 0.000000000 0.000000000 0.000063783 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 ... 0.0007531060 RMS gradient ... 0.0000821706 MAX gradient ... 0.0001819618 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000166426 -0.000038177 0.000045189 2 C : -0.000166452 -0.000038176 -0.000045181 3 C : 0.000105851 -0.000098445 -0.000001298 4 C : -0.000105843 -0.000098416 0.000001223 5 C : 0.000017621 -0.000072876 -0.000040425 6 C : -0.000017602 -0.000072867 0.000040463 7 C : -0.000105844 0.000098428 -0.000001230 8 C : 0.000105866 0.000098452 0.000001297 9 C : -0.000166447 0.000038166 0.000045169 10 C : 0.000166431 0.000038179 -0.000045193 11 C : 0.000017628 0.000072893 0.000040437 12 C : -0.000000009 -0.000000012 -0.000053305 13 C : -0.000017602 0.000072857 -0.000040463 14 C : -0.000000010 0.000000009 0.000053296 15 H : -0.000047222 0.000012897 0.000020129 16 H : 0.000047215 0.000012915 -0.000020146 17 H : -0.000032517 0.000019316 -0.000027317 18 H : 0.000032510 0.000019309 0.000027321 19 H : -0.000045595 0.000016043 -0.000004564 20 H : 0.000045597 0.000016049 0.000004559 21 H : 0.000032518 -0.000019319 -0.000027316 22 H : -0.000032521 -0.000019318 0.000027317 23 H : 0.000047214 -0.000012914 0.000020143 24 H : -0.000047221 -0.000012897 -0.000020130 25 H : -0.000045591 -0.000016046 0.000004568 26 H : -0.000000001 0.000000003 -0.000021489 27 H : 0.000045603 -0.000016050 -0.000004555 28 H : -0.000000003 -0.000000004 0.000021500 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000061 -0.0000000162 0.0000000163 Norm of the Cartesian gradient ... 0.0005228388 RMS gradient ... 0.0000570464 MAX gradient ... 0.0001664525 ------- TIMINGS ------- Total SCF gradient time .... 1.740 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.092 sec ( 5.3%) RI-J Coulomb gradient .... 0.297 sec ( 17.1%) XC gradient .... 1.275 sec ( 73.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 40.9 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 .... 28 Number of internal coordinates .... 126 Current Energy .... -541.654429561 Eh Current gradient norm .... 0.000522839 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 .... 0.999983146 Lowest eigenvalues of augmented Hessian: -0.000002117 0.021250075 0.023144811 0.023144811 0.023144811 Length of the computed step .... 0.005805935 The final length of the internal step .... 0.005805935 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005172338 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013994027 RMS(Int)= 0.0005172351 done Storing new coordinates .... done The predicted energy change is .... -0.000001059 Previously predicted energy change .... -0.000009910 Actually observed energy change .... -0.000011281 Ratio of predicted to observed change .... 1.138296302 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000112807 0.0000050000 NO RMS gradient 0.0000716406 0.0001000000 YES MAX gradient 0.0001954807 0.0003000000 YES RMS step 0.0005172338 0.0020000000 YES MAX step 0.0012490547 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.07 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3949 -0.000141 0.0000 1.3950 2. B(C 2,C 0) 1.3934 -0.000044 0.0001 1.3935 3. B(C 3,C 1) 1.3934 -0.000044 0.0001 1.3935 4. B(C 4,C 2) 1.3955 -0.000055 0.0000 1.3955 5. B(C 5,C 3) 1.3955 -0.000055 0.0000 1.3955 6. B(C 8,C 6) 1.3934 -0.000044 0.0001 1.3935 7. B(C 9,C 7) 1.3934 -0.000044 0.0001 1.3935 8. B(C 9,C 8) 1.3949 -0.000141 0.0000 1.3950 9. B(C 10,C 7) 1.3955 -0.000055 0.0000 1.3955 10. B(C 11,C 10) 1.4058 -0.000096 0.0001 1.4059 11. B(C 11,C 5) 1.4058 -0.000096 0.0001 1.4059 12. B(C 12,C 6) 1.3955 -0.000055 0.0000 1.3955 13. B(C 13,C 12) 1.4058 -0.000096 0.0001 1.4059 14. B(C 13,C 4) 1.4058 -0.000096 0.0001 1.4059 15. B(H 14,C 0) 1.0879 0.000009 -0.0000 1.0879 16. B(H 15,C 1) 1.0879 0.000009 -0.0000 1.0879 17. B(H 16,C 2) 1.0904 0.000038 -0.0000 1.0904 18. B(H 17,C 3) 1.0904 0.000038 -0.0000 1.0904 19. B(H 18,C 4) 1.0904 0.000030 -0.0000 1.0904 20. B(H 19,C 5) 1.0904 0.000030 -0.0000 1.0904 21. B(H 20,C 6) 1.0904 0.000038 -0.0000 1.0904 22. B(H 21,C 7) 1.0904 0.000038 -0.0000 1.0904 23. B(H 22,C 8) 1.0879 0.000009 -0.0000 1.0879 24. B(H 23,C 9) 1.0879 0.000009 -0.0000 1.0879 25. B(H 24,C 10) 1.0904 0.000030 -0.0000 1.0904 26. B(H 25,C 11) 1.0911 0.000021 -0.0000 1.0911 27. B(H 26,C 12) 1.0904 0.000030 -0.0000 1.0904 28. B(H 27,C 13) 1.0911 0.000022 -0.0000 1.0911 29. A(C 1,C 0,C 2) 125.09 0.000065 -0.03 125.06 30. A(C 2,C 0,H 14) 117.46 -0.000095 0.03 117.49 31. A(C 1,C 0,H 14) 117.01 0.000032 -0.00 117.01 32. A(C 0,C 1,H 15) 117.01 0.000032 -0.00 117.01 33. A(C 0,C 1,C 3) 125.09 0.000065 -0.03 125.06 34. A(C 3,C 1,H 15) 117.46 -0.000095 0.03 117.49 35. A(C 4,C 2,H 16) 114.52 -0.000014 0.01 114.53 36. A(C 0,C 2,H 16) 115.53 -0.000070 0.03 115.56 37. A(C 0,C 2,C 4) 129.94 0.000085 -0.04 129.91 38. A(C 1,C 3,H 17) 115.53 -0.000070 0.03 115.56 39. A(C 5,C 3,H 17) 114.52 -0.000014 0.01 114.53 40. A(C 1,C 3,C 5) 129.94 0.000084 -0.04 129.91 41. A(C 2,C 4,C 13) 135.32 -0.000058 0.01 135.33 42. A(C 13,C 4,H 18) 111.76 0.000069 -0.01 111.75 43. A(C 2,C 4,H 18) 112.86 -0.000010 0.01 112.87 44. A(C 11,C 5,H 19) 111.76 0.000069 -0.01 111.75 45. A(C 3,C 5,H 19) 112.86 -0.000010 0.01 112.87 46. A(C 3,C 5,C 11) 135.32 -0.000058 0.01 135.33 47. A(C 8,C 6,H 20) 115.53 -0.000070 0.03 115.56 48. A(C 8,C 6,C 12) 129.94 0.000084 -0.04 129.91 49. A(C 12,C 6,H 20) 114.52 -0.000014 0.01 114.53 50. A(C 10,C 7,H 21) 114.52 -0.000014 0.01 114.53 51. A(C 9,C 7,C 10) 129.94 0.000085 -0.04 129.91 52. A(C 9,C 7,H 21) 115.53 -0.000070 0.03 115.56 53. A(C 6,C 8,H 22) 117.46 -0.000095 0.03 117.49 54. A(C 6,C 8,C 9) 125.09 0.000065 -0.03 125.06 55. A(C 9,C 8,H 22) 117.01 0.000032 -0.00 117.01 56. A(C 7,C 9,C 8) 125.09 0.000065 -0.03 125.06 57. A(C 8,C 9,H 23) 117.01 0.000032 -0.00 117.01 58. A(C 7,C 9,H 23) 117.46 -0.000095 0.03 117.49 59. A(C 7,C 10,C 11) 135.32 -0.000058 0.01 135.33 60. A(C 11,C 10,H 24) 111.76 0.000069 -0.01 111.75 61. A(C 7,C 10,H 24) 112.86 -0.000010 0.01 112.87 62. A(C 5,C 11,C 10) 138.86 -0.000195 0.04 138.90 63. A(C 10,C 11,H 25) 110.57 0.000098 -0.02 110.55 64. A(C 5,C 11,H 25) 110.57 0.000098 -0.02 110.55 65. A(C 6,C 12,C 13) 135.32 -0.000058 0.01 135.33 66. A(C 13,C 12,H 26) 111.76 0.000069 -0.01 111.75 67. A(C 6,C 12,H 26) 112.86 -0.000010 0.01 112.87 68. A(C 4,C 13,C 12) 138.86 -0.000195 0.04 138.90 69. A(C 12,C 13,H 27) 110.57 0.000098 -0.02 110.55 70. A(C 4,C 13,H 27) 110.57 0.000098 -0.02 110.55 71. D(H 15,C 1,C 0,C 2) -11.77 0.000069 0.05 -11.72 72. D(C 3,C 1,C 0,C 2) 176.07 0.000055 0.07 176.14 73. D(C 3,C 1,C 0,H 14) -11.77 0.000069 0.05 -11.72 74. D(H 15,C 1,C 0,H 14) 160.39 0.000083 0.03 160.42 75. D(C 4,C 2,C 0,C 1) -23.07 0.000124 -0.03 -23.10 76. D(C 4,C 2,C 0,H 14) 164.80 0.000101 -0.01 164.79 77. D(H 16,C 2,C 0,C 1) 157.68 0.000092 -0.05 157.63 78. D(H 16,C 2,C 0,H 14) -14.45 0.000069 -0.02 -14.48 79. D(H 17,C 3,C 1,H 15) -14.45 0.000069 -0.02 -14.48 80. D(C 5,C 3,C 1,H 15) 164.80 0.000101 -0.01 164.79 81. D(C 5,C 3,C 1,C 0) -23.07 0.000124 -0.03 -23.10 82. D(H 17,C 3,C 1,C 0) 157.68 0.000092 -0.05 157.63 83. D(C 13,C 4,C 2,H 16) 162.69 0.000098 -0.04 162.65 84. D(C 13,C 4,C 2,C 0) -16.57 0.000067 -0.05 -16.63 85. D(H 18,C 4,C 2,C 0) 166.40 0.000036 -0.03 166.37 86. D(H 18,C 4,C 2,H 16) -14.34 0.000067 -0.01 -14.35 87. D(H 19,C 5,C 3,H 17) -14.34 0.000067 -0.01 -14.35 88. D(H 19,C 5,C 3,C 1) 166.40 0.000036 -0.03 166.37 89. D(C 11,C 5,C 3,H 17) 162.69 0.000098 -0.04 162.65 90. D(C 11,C 5,C 3,C 1) -16.57 0.000067 -0.05 -16.63 91. D(H 22,C 8,C 6,H 20) -14.45 0.000069 -0.02 -14.48 92. D(H 22,C 8,C 6,C 12) 164.80 0.000101 -0.01 164.79 93. D(C 9,C 8,C 6,H 20) 157.68 0.000092 -0.05 157.63 94. D(C 9,C 8,C 6,C 12) -23.07 0.000124 -0.03 -23.10 95. D(C 7,C 9,C 8,H 22) -11.77 0.000069 0.05 -11.72 96. D(C 7,C 9,C 8,C 6) 176.07 0.000055 0.07 176.14 97. D(H 23,C 9,C 7,H 21) -14.45 0.000069 -0.02 -14.48 98. D(H 23,C 9,C 7,C 10) 164.80 0.000101 -0.01 164.79 99. D(C 8,C 9,C 7,H 21) 157.68 0.000092 -0.05 157.63 100. D(H 23,C 9,C 8,C 6) -11.77 0.000069 0.05 -11.72 101. D(C 8,C 9,C 7,C 10) -23.07 0.000124 -0.03 -23.10 102. D(H 23,C 9,C 8,H 22) 160.39 0.000083 0.03 160.42 103. D(H 24,C 10,C 7,H 21) -14.34 0.000067 -0.01 -14.35 104. D(H 24,C 10,C 7,C 9) 166.40 0.000036 -0.03 166.37 105. D(C 11,C 10,C 7,H 21) 162.69 0.000098 -0.04 162.65 106. D(C 11,C 10,C 7,C 9) -16.57 0.000067 -0.05 -16.63 107. D(H 25,C 11,C 10,H 24) -10.33 0.000039 0.03 -10.30 108. D(C 5,C 11,C 10,H 24) 169.67 0.000039 0.03 169.70 109. D(C 5,C 11,C 10,C 7) -7.37 0.000010 0.05 -7.32 110. D(H 25,C 11,C 5,H 19) -10.33 0.000039 0.03 -10.30 111. D(H 25,C 11,C 5,C 3) 172.63 0.000010 0.05 172.68 112. D(H 25,C 11,C 10,C 7) 172.63 0.000010 0.05 172.68 113. D(C 10,C 11,C 5,H 19) 169.67 0.000039 0.03 169.70 114. D(C 10,C 11,C 5,C 3) -7.37 0.000010 0.05 -7.32 115. D(H 26,C 12,C 6,H 20) -14.34 0.000067 -0.01 -14.35 116. D(H 26,C 12,C 6,C 8) 166.40 0.000036 -0.03 166.37 117. D(C 13,C 12,C 6,H 20) 162.69 0.000098 -0.04 162.65 118. D(C 13,C 12,C 6,C 8) -16.57 0.000067 -0.05 -16.63 119. D(H 27,C 13,C 12,H 26) -10.33 0.000039 0.03 -10.30 120. D(C 4,C 13,C 12,H 26) 169.67 0.000039 0.03 169.70 121. D(C 4,C 13,C 12,C 6) -7.37 0.000010 0.05 -7.32 122. D(H 27,C 13,C 4,H 18) -10.33 0.000039 0.03 -10.30 123. D(H 27,C 13,C 4,C 2) 172.63 0.000010 0.05 172.68 124. D(H 27,C 13,C 12,C 6) 172.63 0.000010 0.05 172.68 125. D(C 12,C 13,C 4,H 18) 169.67 0.000039 0.03 169.70 126. D(C 12,C 13,C 4,C 2) -7.37 0.000010 0.05 -7.32 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.480 %) Internal coordinates : 0.000 s ( 1.062 %) B/P matrices and projection : 0.003 s (45.400 %) Hessian update/contruction : 0.000 s ( 5.962 %) Making the step : 0.001 s (22.049 %) Converting the step to Cartesian: 0.000 s ( 2.758 %) Storing new data : 0.000 s ( 0.565 %) Checking convergence : 0.000 s ( 1.953 %) Final printing : 0.001 s (19.736 %) Total time : 0.006 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 5 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.695711 1.320922 0.049621 C 0.695711 1.320920 -0.049619 C -1.412991 1.282494 1.243691 C 1.412991 1.282492 -1.243690 C -1.030653 0.818961 2.503195 C 1.030652 0.818960 -2.503194 C 1.412991 -1.282492 1.243690 C -1.412991 -1.282494 -1.243691 C 0.695711 -1.320920 0.049620 C -0.695711 -1.320922 -0.049621 C -1.030653 -0.818961 -2.503195 C -0.000000 -0.000000 -2.996648 C 1.030652 -0.818960 2.503194 C -0.000000 0.000000 2.996648 H -1.256507 1.485724 -0.867951 H 1.256507 1.485721 0.867952 H -2.434131 1.661266 1.191447 H 2.434132 1.661262 -1.191446 H -1.713292 1.130108 3.294434 H 1.713291 1.130107 -3.294433 H 2.434132 -1.661262 1.191446 H -2.434131 -1.661266 -1.191447 H 1.256507 -1.485720 -0.867952 H -1.256507 -1.485725 0.867951 H -1.713292 -1.130108 -3.294434 H -0.000000 0.000000 -4.087734 H 1.713291 -1.130107 3.294433 H -0.000000 -0.000000 4.087734 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.314703 2.496181 0.093770 1 C 6.0000 0 12.011 1.314703 2.496177 -0.093767 2 C 6.0000 0 12.011 -2.670166 2.423563 2.350235 3 C 6.0000 0 12.011 2.670167 2.423558 -2.350233 4 C 6.0000 0 12.011 -1.947651 1.547612 4.730353 5 C 6.0000 0 12.011 1.947650 1.547610 -4.730351 6 C 6.0000 0 12.011 2.670167 -2.423558 2.350233 7 C 6.0000 0 12.011 -2.670167 -2.423563 -2.350235 8 C 6.0000 0 12.011 1.314703 -2.496177 0.093767 9 C 6.0000 0 12.011 -1.314703 -2.496181 -0.093770 10 C 6.0000 0 12.011 -1.947651 -1.547612 -4.730352 11 C 6.0000 0 12.011 -0.000001 -0.000000 -5.662844 12 C 6.0000 0 12.011 1.947650 -1.547610 4.730351 13 C 6.0000 0 12.011 -0.000001 0.000000 5.662844 14 H 1.0000 0 1.008 -2.374453 2.807612 -1.640189 15 H 1.0000 0 1.008 2.374455 2.807605 1.640192 16 H 1.0000 0 1.008 -4.599841 3.139338 2.251508 17 H 1.0000 0 1.008 4.599843 3.139330 -2.251506 18 H 1.0000 0 1.008 -3.237652 2.135595 6.225578 19 H 1.0000 0 1.008 3.237651 2.135593 -6.225576 20 H 1.0000 0 1.008 4.599842 -3.139329 2.251506 21 H 1.0000 0 1.008 -4.599841 -3.139338 -2.251509 22 H 1.0000 0 1.008 2.374454 -2.807605 -1.640192 23 H 1.0000 0 1.008 -2.374454 -2.807613 1.640189 24 H 1.0000 0 1.008 -3.237652 -2.135595 -6.225578 25 H 1.0000 0 1.008 -0.000001 0.000001 -7.724697 26 H 1.0000 0 1.008 3.237651 -2.135593 6.225576 27 H 1.0000 0 1.008 -0.000001 -0.000001 7.724697 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.394956403363 0.00000000 0.00000000 C 1 2 0 1.393474493307 125.05762084 0.00000000 C 2 1 3 1.393474471342 125.05761998 176.13876268 C 3 1 2 1.395491412897 129.90588795 336.89770147 C 4 2 1 1.395491469473 129.90590065 336.89767149 C 2 1 3 2.994143017216 102.01838388 60.81559594 C 1 2 3 2.994147957275 102.01824646 244.67689561 C 7 2 1 1.393474476293 62.00016885 65.74811570 C 8 1 2 1.393474493467 62.00014135 65.74804322 C 8 1 2 1.395491419035 92.02875034 290.65972197 C 11 8 1 1.405858032158 135.32862210 37.72799475 C 7 2 1 1.395491466042 92.02880224 290.65982506 C 13 7 2 1.405858014820 135.32862968 37.72796550 H 1 2 3 1.087928832056 117.01109132 172.14113369 H 2 1 3 1.087928849676 117.01109079 348.27988550 H 3 1 2 1.090377932909 115.55771438 157.63156444 H 4 2 1 1.090377928387 115.55770826 157.63150360 H 5 3 1 1.090352272939 112.86976551 166.37383927 H 6 4 2 1.090352259693 112.86975796 166.37378042 H 7 2 1 1.090377924868 120.37757770 170.50381378 H 8 1 2 1.090377929008 120.37766052 170.50370543 H 9 7 2 1.087928845703 117.48799839 97.89440586 H 10 8 1 1.087928834534 117.48800163 97.89454659 H 11 8 1 1.090352274180 112.86976418 220.72856676 H 12 11 8 1.091085727340 110.54838283 172.67694452 H 13 7 2 1.090352268988 112.86975959 220.72858337 H 14 13 7 1.091085725905 110.54838552 172.67697604 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.636085571116 0.00000000 0.00000000 C 1 2 0 2.633285166955 125.05762084 0.00000000 C 2 1 3 2.633285125447 125.05761998 176.13876268 C 3 1 2 2.637096592615 129.90588795 336.89770147 C 4 2 1 2.637096699528 129.90590065 336.89767149 C 2 1 3 5.658110308330 102.01838388 60.81559594 C 1 2 3 5.658119643689 102.01824646 244.67689561 C 7 2 1 2.633285134802 62.00016885 65.74811570 C 8 1 2 2.633285167257 62.00014135 65.74804322 C 8 1 2 2.637096604214 92.02875034 290.65972197 C 11 8 1 2.656686663953 135.32862210 37.72799475 C 7 2 1 2.637096693044 92.02880224 290.65982506 C 13 7 2 2.656686631187 135.32862968 37.72796550 H 1 2 3 2.055887545783 117.01109132 172.14113369 H 2 1 3 2.055887579080 117.01109079 348.27988550 H 3 1 2 2.060515675669 115.55771438 157.63156444 H 4 2 1 2.060515667124 115.55770826 157.63150360 H 5 3 1 2.060467185354 112.86976551 166.37383927 H 6 4 2 2.060467160322 112.86975796 166.37378042 H 7 2 1 2.060515660473 120.37757770 170.50381378 H 8 1 2 2.060515668297 120.37766052 170.50370543 H 9 7 2 2.055887571572 117.48799839 97.89440586 H 10 8 1 2.055887550465 117.48800163 97.89454659 H 11 8 1 2.060467187699 112.86976418 220.72856676 H 12 11 8 2.061853213302 110.54838283 172.67694452 H 13 7 2 2.060467177886 112.86975959 220.72858337 H 14 13 7 2.061853210591 110.54838552 172.67697604 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 ************************************************************ * Program running with 16 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 ... 28 Number of basis functions ... 336 Number of shells ... 168 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 ... 574 # of shells in Aux-J ... 238 Maximum angular momentum in Aux-J ... 2 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 = 168 => 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 ... 14196 Shell pairs after pre-screening ... 12225 Total number of primitive shell pairs ... 52353 Primitive shell pairs kept ... 29885 la=0 lb=0: 4057 shell pairs la=1 lb=0: 4774 shell pairs la=1 lb=1: 1438 shell pairs la=2 lb=0: 1152 shell pairs la=2 lb=1: 708 shell pairs la=2 lb=2: 96 shell pairs Checking whether 4 symmetric matrices of dimension 336 fit in memory :Max Core in MB = 4000.00 MB in use = 17.39 MB left = 3982.61 MB needed = 1.73 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 832.565894143393 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.911e-05 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.006 sec Total time needed ... 0.021 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 ... 128104 Total number of batches ... 2013 Average number of points per batch ... 63 Average number of grid points per atom ... 4575 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Re-regularized SCAN exchange by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind .... Correlation Functional name .... Re-regularized SCAN correlation by Furness et al Functional family .... MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters .... 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 574 General Settings: Integral files IntName .... C14H14 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 98 Basis Dimension Dim .... 336 Nuclear Repulsion ENuc .... 832.5658941434 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 COSX micro iterations for RIJONX calc.... off 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: C14H14.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 (C14H14.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 21.7 MB ************************************************************ * Program running with 16 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 -541.6473775164203062 0.00e+00 6.42e-05 3.96e-04 6.51e-05 0.5 *** Restarting incremental Fock matrix formation *** 2 -541.6473801823830172 -2.67e-06 2.35e-05 7.10e-05 6.61e-05 0.5 3 -541.6473804431685721 -2.61e-07 8.10e-06 3.52e-05 1.86e-05 0.4 4 -541.6473804170688027 2.61e-08 5.78e-06 2.97e-05 4.40e-05 0.4 5 -541.6473804598102788 -4.27e-08 3.03e-06 1.64e-05 3.12e-06 0.4 6 -541.6473804593773593 4.33e-10 1.35e-06 1.08e-05 4.62e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C14H14.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -541.64738046076570 Eh -14738.97454 eV Components: Nuclear Repulsion : 832.56589414339271 Eh 22655.26975 eV Electronic Energy : -1374.21327460415841 Eh -37394.24429 eV One Electron Energy: -2382.03455657855602 Eh -64818.45559 eV Two Electron Energy: 1007.82128197439772 Eh 27424.21130 eV Virial components: Potential Energy : -1080.77235210534536 Eh -29409.31084 eV Kinetic Energy : 539.12497164457977 Eh 14670.33630 eV Virial Ratio : 2.00467870892437 DFT components: N(Alpha) : 48.999997801140 electrons N(Beta) : 48.999997801140 electrons N(Total) : 97.999995602281 electrons E(X) : -77.756777575598 Eh E(C) : -3.129109076744 Eh E(XC) : -80.885886652343 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3292e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0798e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3478e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.9444e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6153e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.0724e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.047833 -273.4154 1 2.0000 -10.047832 -273.4154 2 2.0000 -10.041868 -273.2531 3 2.0000 -10.041860 -273.2529 4 2.0000 -10.041854 -273.2527 5 2.0000 -10.041852 -273.2527 6 2.0000 -10.040798 -273.2240 7 2.0000 -10.040795 -273.2239 8 2.0000 -10.040788 -273.2237 9 2.0000 -10.040787 -273.2237 10 2.0000 -10.040352 -273.2119 11 2.0000 -10.040350 -273.2118 12 2.0000 -10.039925 -273.2002 13 2.0000 -10.039922 -273.2002 14 2.0000 -0.810830 -22.0638 15 2.0000 -0.781898 -21.2765 16 2.0000 -0.779708 -21.2169 17 2.0000 -0.747173 -20.3316 18 2.0000 -0.742488 -20.2041 19 2.0000 -0.685393 -18.6505 20 2.0000 -0.682286 -18.5660 21 2.0000 -0.627438 -17.0735 22 2.0000 -0.621026 -16.8990 23 2.0000 -0.557590 -15.1728 24 2.0000 -0.551674 -15.0118 25 2.0000 -0.504114 -13.7176 26 2.0000 -0.488962 -13.3053 27 2.0000 -0.487560 -13.2672 28 2.0000 -0.455799 -12.4029 29 2.0000 -0.451811 -12.2944 30 2.0000 -0.435891 -11.8612 31 2.0000 -0.426278 -11.5996 32 2.0000 -0.404074 -10.9954 33 2.0000 -0.387808 -10.5528 34 2.0000 -0.386300 -10.5118 35 2.0000 -0.372655 -10.1405 36 2.0000 -0.351181 -9.5561 37 2.0000 -0.333502 -9.0750 38 2.0000 -0.332837 -9.0569 39 2.0000 -0.332612 -9.0508 40 2.0000 -0.321682 -8.7534 41 2.0000 -0.308978 -8.4077 42 2.0000 -0.306639 -8.3441 43 2.0000 -0.306460 -8.3392 44 2.0000 -0.304066 -8.2740 45 2.0000 -0.252596 -6.8735 46 2.0000 -0.232575 -6.3287 47 2.0000 -0.203412 -5.5351 48 2.0000 -0.189283 -5.1506 49 0.0000 -0.095596 -2.6013 50 0.0000 -0.083156 -2.2628 51 0.0000 -0.021920 -0.5965 52 0.0000 -0.009908 -0.2696 53 0.0000 0.062359 1.6969 54 0.0000 0.069020 1.8781 55 0.0000 0.084646 2.3033 56 0.0000 0.085488 2.3262 57 0.0000 0.088712 2.4140 58 0.0000 0.098892 2.6910 59 0.0000 0.101742 2.7685 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.112246 1 C : -0.112241 2 C : -0.189921 3 C : -0.189920 4 C : -0.161569 5 C : -0.161572 6 C : -0.189917 7 C : -0.189921 8 C : -0.112247 9 C : -0.112243 10 C : -0.161572 11 C : -0.172306 12 C : -0.161573 13 C : -0.172305 14 H : 0.181056 15 H : 0.181056 16 H : 0.153128 17 H : 0.153128 18 H : 0.145417 19 H : 0.145417 20 H : 0.153128 21 H : 0.153128 22 H : 0.181056 23 H : 0.181056 24 H : 0.145417 25 H : 0.140576 26 H : 0.145417 27 H : 0.140576 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.157030 s : 3.157030 pz : 1.003541 p : 2.914917 px : 0.938228 py : 0.973148 dz2 : 0.009742 d : 0.040299 dxz : 0.013922 dyz : 0.003681 dx2y2 : 0.006798 dxy : 0.006157 1 C s : 3.157026 s : 3.157026 pz : 1.003541 p : 2.914915 px : 0.938226 py : 0.973148 dz2 : 0.009742 d : 0.040299 dxz : 0.013922 dyz : 0.003681 dx2y2 : 0.006798 dxy : 0.006157 2 C s : 3.216422 s : 3.216422 pz : 0.888689 p : 2.933786 px : 1.032520 py : 1.012578 dz2 : 0.013297 d : 0.039713 dxz : 0.011015 dyz : 0.008261 dx2y2 : 0.003817 dxy : 0.003324 3 C s : 3.216420 s : 3.216420 pz : 0.888689 p : 2.933787 px : 1.032520 py : 1.012578 dz2 : 0.013297 d : 0.039713 dxz : 0.011015 dyz : 0.008261 dx2y2 : 0.003817 dxy : 0.003324 4 C s : 3.170813 s : 3.170813 pz : 0.970701 p : 2.951666 px : 0.971978 py : 1.008987 dz2 : 0.009184 d : 0.039090 dxz : 0.012018 dyz : 0.007735 dx2y2 : 0.005140 dxy : 0.005014 5 C s : 3.170814 s : 3.170814 pz : 0.970702 p : 2.951668 px : 0.971978 py : 1.008988 dz2 : 0.009184 d : 0.039090 dxz : 0.012018 dyz : 0.007735 dx2y2 : 0.005140 dxy : 0.005014 6 C s : 3.216419 s : 3.216419 pz : 0.888687 p : 2.933785 px : 1.032519 py : 1.012578 dz2 : 0.013297 d : 0.039713 dxz : 0.011015 dyz : 0.008261 dx2y2 : 0.003817 dxy : 0.003324 7 C s : 3.216421 s : 3.216421 pz : 0.888688 p : 2.933787 px : 1.032521 py : 1.012578 dz2 : 0.013297 d : 0.039713 dxz : 0.011015 dyz : 0.008261 dx2y2 : 0.003817 dxy : 0.003324 8 C s : 3.157031 s : 3.157031 pz : 1.003542 p : 2.914917 px : 0.938226 py : 0.973149 dz2 : 0.009742 d : 0.040299 dxz : 0.013922 dyz : 0.003681 dx2y2 : 0.006798 dxy : 0.006157 9 C s : 3.157028 s : 3.157028 pz : 1.003542 p : 2.914916 px : 0.938226 py : 0.973149 dz2 : 0.009742 d : 0.040299 dxz : 0.013922 dyz : 0.003681 dx2y2 : 0.006798 dxy : 0.006157 10 C s : 3.170813 s : 3.170813 pz : 0.970702 p : 2.951669 px : 0.971979 py : 1.008988 dz2 : 0.009184 d : 0.039090 dxz : 0.012018 dyz : 0.007735 dx2y2 : 0.005140 dxy : 0.005014 11 C s : 3.197177 s : 3.197177 pz : 1.057542 p : 2.935404 px : 0.898279 py : 0.979583 dz2 : 0.010910 d : 0.039726 dxz : 0.007023 dyz : 0.004529 dx2y2 : 0.008725 dxy : 0.008539 12 C s : 3.170814 s : 3.170814 pz : 0.970702 p : 2.951669 px : 0.971978 py : 1.008989 dz2 : 0.009184 d : 0.039090 dxz : 0.012018 dyz : 0.007735 dx2y2 : 0.005140 dxy : 0.005014 13 C s : 3.197177 s : 3.197177 pz : 1.057541 p : 2.935402 px : 0.898279 py : 0.979582 dz2 : 0.010910 d : 0.039726 dxz : 0.007023 dyz : 0.004529 dx2y2 : 0.008725 dxy : 0.008539 14 H s : 0.799836 s : 0.799836 pz : 0.009795 p : 0.019108 px : 0.005373 py : 0.003941 15 H s : 0.799836 s : 0.799836 pz : 0.009795 p : 0.019108 px : 0.005373 py : 0.003940 16 H s : 0.827945 s : 0.827945 pz : 0.002908 p : 0.018928 px : 0.010804 py : 0.005216 17 H s : 0.827944 s : 0.827944 pz : 0.002908 p : 0.018928 px : 0.010804 py : 0.005216 18 H s : 0.835596 s : 0.835596 pz : 0.007492 p : 0.018988 px : 0.006619 py : 0.004877 19 H s : 0.835595 s : 0.835595 pz : 0.007492 p : 0.018988 px : 0.006619 py : 0.004877 20 H s : 0.827944 s : 0.827944 pz : 0.002908 p : 0.018928 px : 0.010804 py : 0.005216 21 H s : 0.827944 s : 0.827944 pz : 0.002908 p : 0.018928 px : 0.010804 py : 0.005216 22 H s : 0.799836 s : 0.799836 pz : 0.009795 p : 0.019108 px : 0.005373 py : 0.003940 23 H s : 0.799836 s : 0.799836 pz : 0.009795 p : 0.019108 px : 0.005373 py : 0.003941 24 H s : 0.835595 s : 0.835595 pz : 0.007492 p : 0.018988 px : 0.006619 py : 0.004877 25 H s : 0.840513 s : 0.840513 pz : 0.011670 p : 0.018911 px : 0.003245 py : 0.003996 26 H s : 0.835595 s : 0.835595 pz : 0.007492 p : 0.018988 px : 0.006619 py : 0.004877 27 H s : 0.840514 s : 0.840514 pz : 0.011670 p : 0.018911 px : 0.003245 py : 0.003996 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.147325 1 C : -0.147325 2 C : -0.173289 3 C : -0.173289 4 C : -0.200421 5 C : -0.200421 6 C : -0.173289 7 C : -0.173289 8 C : -0.147325 9 C : -0.147325 10 C : -0.200421 11 C : -0.181031 12 C : -0.200421 13 C : -0.181031 14 H : 0.185029 15 H : 0.185029 16 H : 0.171968 17 H : 0.171968 18 H : 0.169576 19 H : 0.169576 20 H : 0.171968 21 H : 0.171968 22 H : 0.185029 23 H : 0.185029 24 H : 0.169576 25 H : 0.169953 26 H : 0.169576 27 H : 0.169953 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.914955 s : 2.914955 pz : 1.100645 p : 3.148569 px : 1.100343 py : 0.947580 dz2 : 0.021122 d : 0.083801 dxz : 0.031878 dyz : 0.006188 dx2y2 : 0.013575 dxy : 0.011038 1 C s : 2.914955 s : 2.914955 pz : 1.100645 p : 3.148568 px : 1.100344 py : 0.947579 dz2 : 0.021122 d : 0.083801 dxz : 0.031878 dyz : 0.006188 dx2y2 : 0.013575 dxy : 0.011038 2 C s : 2.914060 s : 2.914060 pz : 1.086727 p : 3.175517 px : 1.091683 py : 0.997107 dz2 : 0.029975 d : 0.083711 dxz : 0.023640 dyz : 0.015585 dx2y2 : 0.007842 dxy : 0.006669 3 C s : 2.914060 s : 2.914060 pz : 1.086727 p : 3.175517 px : 1.091683 py : 0.997107 dz2 : 0.029975 d : 0.083711 dxz : 0.023640 dyz : 0.015585 dx2y2 : 0.007842 dxy : 0.006669 4 C s : 2.910974 s : 2.910974 pz : 1.099399 p : 3.207138 px : 1.063475 py : 1.044263 dz2 : 0.019266 d : 0.082309 dxz : 0.027362 dyz : 0.016421 dx2y2 : 0.009471 dxy : 0.009789 5 C s : 2.910974 s : 2.910974 pz : 1.099399 p : 3.207138 px : 1.063475 py : 1.044263 dz2 : 0.019266 d : 0.082309 dxz : 0.027362 dyz : 0.016421 dx2y2 : 0.009471 dxy : 0.009789 6 C s : 2.914060 s : 2.914060 pz : 1.086727 p : 3.175517 px : 1.091683 py : 0.997107 dz2 : 0.029975 d : 0.083711 dxz : 0.023640 dyz : 0.015585 dx2y2 : 0.007842 dxy : 0.006669 7 C s : 2.914060 s : 2.914060 pz : 1.086727 p : 3.175517 px : 1.091683 py : 0.997107 dz2 : 0.029975 d : 0.083711 dxz : 0.023640 dyz : 0.015585 dx2y2 : 0.007842 dxy : 0.006669 8 C s : 2.914955 s : 2.914955 pz : 1.100645 p : 3.148568 px : 1.100344 py : 0.947579 dz2 : 0.021122 d : 0.083801 dxz : 0.031878 dyz : 0.006188 dx2y2 : 0.013575 dxy : 0.011038 9 C s : 2.914955 s : 2.914955 pz : 1.100645 p : 3.148569 px : 1.100343 py : 0.947580 dz2 : 0.021122 d : 0.083801 dxz : 0.031878 dyz : 0.006188 dx2y2 : 0.013575 dxy : 0.011038 10 C s : 2.910974 s : 2.910974 pz : 1.099399 p : 3.207138 px : 1.063475 py : 1.044263 dz2 : 0.019266 d : 0.082309 dxz : 0.027362 dyz : 0.016421 dx2y2 : 0.009471 dxy : 0.009789 11 C s : 2.914549 s : 2.914549 pz : 1.106127 p : 3.183690 px : 1.043054 py : 1.034509 dz2 : 0.025458 d : 0.082792 dxz : 0.014482 dyz : 0.009262 dx2y2 : 0.015973 dxy : 0.017617 12 C s : 2.910974 s : 2.910974 pz : 1.099399 p : 3.207138 px : 1.063475 py : 1.044263 dz2 : 0.019266 d : 0.082309 dxz : 0.027362 dyz : 0.016421 dx2y2 : 0.009471 dxy : 0.009789 13 C s : 2.914549 s : 2.914549 pz : 1.106127 p : 3.183690 px : 1.043054 py : 1.034509 dz2 : 0.025458 d : 0.082792 dxz : 0.014482 dyz : 0.009262 dx2y2 : 0.015973 dxy : 0.017617 14 H s : 0.770138 s : 0.770138 pz : 0.023408 p : 0.044833 px : 0.012536 py : 0.008889 15 H s : 0.770138 s : 0.770138 pz : 0.023408 p : 0.044833 px : 0.012536 py : 0.008889 16 H s : 0.784230 s : 0.784230 pz : 0.006229 p : 0.043802 px : 0.025843 py : 0.011730 17 H s : 0.784230 s : 0.784230 pz : 0.006229 p : 0.043802 px : 0.025843 py : 0.011730 18 H s : 0.786786 s : 0.786786 pz : 0.017522 p : 0.043638 px : 0.015294 py : 0.010823 19 H s : 0.786786 s : 0.786786 pz : 0.017522 p : 0.043638 px : 0.015294 py : 0.010823 20 H s : 0.784230 s : 0.784230 pz : 0.006229 p : 0.043802 px : 0.025843 py : 0.011730 21 H s : 0.784230 s : 0.784230 pz : 0.006229 p : 0.043802 px : 0.025843 py : 0.011730 22 H s : 0.770138 s : 0.770138 pz : 0.023408 p : 0.044833 px : 0.012536 py : 0.008889 23 H s : 0.770138 s : 0.770138 pz : 0.023408 p : 0.044833 px : 0.012536 py : 0.008889 24 H s : 0.786786 s : 0.786786 pz : 0.017522 p : 0.043638 px : 0.015294 py : 0.010823 25 H s : 0.786886 s : 0.786886 pz : 0.027928 p : 0.043160 px : 0.006728 py : 0.008504 26 H s : 0.786786 s : 0.786786 pz : 0.017522 p : 0.043638 px : 0.015294 py : 0.010823 27 H s : 0.786886 s : 0.786886 pz : 0.027928 p : 0.043160 px : 0.006728 py : 0.008504 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1122 6.0000 -0.1122 3.7327 3.7327 0.0000 1 C 6.1122 6.0000 -0.1122 3.7326 3.7326 0.0000 2 C 6.1899 6.0000 -0.1899 3.8292 3.8292 0.0000 3 C 6.1899 6.0000 -0.1899 3.8292 3.8292 0.0000 4 C 6.1616 6.0000 -0.1616 3.8523 3.8523 0.0000 5 C 6.1616 6.0000 -0.1616 3.8523 3.8523 0.0000 6 C 6.1899 6.0000 -0.1899 3.8292 3.8292 -0.0000 7 C 6.1899 6.0000 -0.1899 3.8292 3.8292 0.0000 8 C 6.1122 6.0000 -0.1122 3.7327 3.7327 -0.0000 9 C 6.1122 6.0000 -0.1122 3.7327 3.7327 -0.0000 10 C 6.1616 6.0000 -0.1616 3.8523 3.8523 0.0000 11 C 6.1723 6.0000 -0.1723 3.8678 3.8678 -0.0000 12 C 6.1616 6.0000 -0.1616 3.8523 3.8523 0.0000 13 C 6.1723 6.0000 -0.1723 3.8678 3.8678 -0.0000 14 H 0.8189 1.0000 0.1811 0.9584 0.9584 0.0000 15 H 0.8189 1.0000 0.1811 0.9584 0.9584 0.0000 16 H 0.8469 1.0000 0.1531 0.9641 0.9641 0.0000 17 H 0.8469 1.0000 0.1531 0.9641 0.9641 0.0000 18 H 0.8546 1.0000 0.1454 0.9637 0.9637 0.0000 19 H 0.8546 1.0000 0.1454 0.9637 0.9637 0.0000 20 H 0.8469 1.0000 0.1531 0.9641 0.9641 -0.0000 21 H 0.8469 1.0000 0.1531 0.9641 0.9641 0.0000 22 H 0.8189 1.0000 0.1811 0.9584 0.9584 -0.0000 23 H 0.8189 1.0000 0.1811 0.9584 0.9584 -0.0000 24 H 0.8546 1.0000 0.1454 0.9637 0.9637 0.0000 25 H 0.8594 1.0000 0.1406 0.9635 0.9635 -0.0000 26 H 0.8546 1.0000 0.1454 0.9637 0.9637 0.0000 27 H 0.8594 1.0000 0.1406 0.9635 0.9635 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3681 B( 0-C , 2-C ) : 1.3464 B( 0-C , 14-H ) : 0.9370 B( 1-C , 3-C ) : 1.3464 B( 1-C , 15-H ) : 0.9370 B( 2-C , 4-C ) : 1.4203 B( 2-C , 16-H ) : 0.9454 B( 3-C , 5-C ) : 1.4203 B( 3-C , 17-H ) : 0.9454 B( 4-C , 13-C ) : 1.4119 B( 4-C , 18-H ) : 0.9420 B( 5-C , 11-C ) : 1.4119 B( 5-C , 19-H ) : 0.9420 B( 6-C , 8-C ) : 1.3464 B( 6-C , 12-C ) : 1.4203 B( 6-C , 20-H ) : 0.9454 B( 7-C , 9-C ) : 1.3464 B( 7-C , 10-C ) : 1.4203 B( 7-C , 21-H ) : 0.9454 B( 8-C , 9-C ) : 1.3681 B( 8-C , 22-H ) : 0.9370 B( 9-C , 23-H ) : 0.9370 B( 10-C , 11-C ) : 1.4119 B( 10-C , 24-H ) : 0.9420 B( 11-C , 25-H ) : 0.9439 B( 12-C , 13-C ) : 1.4119 B( 12-C , 26-H ) : 0.9420 B( 13-C , 27-H ) : 0.9439 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.084 sec Sum of individual times .... 3.731 sec ( 91.4%) SCF preparation .... 1.275 sec ( 31.2%) Fock matrix formation .... 2.139 sec ( 52.4%) Startup .... 0.008 sec ( 0.4% of F) Split-RI-J .... 0.518 sec ( 24.2% of F) XC integration .... 1.800 sec ( 84.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.285 sec ( 15.9% of XC) Density eval. .... 0.568 sec ( 31.6% of XC) XC-Functional eval. .... 0.128 sec ( 7.1% of XC) XC-Potential eval. .... 0.380 sec ( 21.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.024 sec ( 0.6%) Total Energy calculation .... 0.012 sec ( 0.3%) Population analysis .... 0.049 sec ( 1.2%) Orbital Transformation .... 0.035 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.039 sec ( 1.0%) SOSCF solution .... 0.160 sec ( 3.9%) Finished LeanSCF after 4.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 26.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 28 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, -0.0000, 0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (28 nuclei) ----------------------- MaxCore ... 4000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 27 ( 84 perturbations) => H(core) and overlap derivative integrals ... done ( 0.3 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 1.7 sec) => RI-J response operators ... done ( 0.6 sec) => XC derivative integrals ... done ( 59.2 sec) => XC response operators ... done ( 15.9 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 78.1 sec geometrical perturbations done ( 78.2 sec) Property integrals calculated in 78.2 sec Maximum memory used throughout the entire PROPINT-calculation: 275.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The R2SCAN3C composite method is recognized Using three-body term ABC Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013627528 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.006576971 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -541.654431018100 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... -0.000000 -0.000000 0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 84 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 84 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C14H14.grid_cpscf.tmp) Recalculating density on grid ... (C14H14.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C14H14.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 336 Dimension of the CPSCF-problem ... 14063 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 84 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 5.8993e-01 ( 5.6 sec 0/ 84 done) ITERATION 1: ||err||_max = 9.5202e-02 ( 5.9 sec 0/ 84 done) ITERATION 2: ||err||_max = 2.5581e-02 ( 5.9 sec 0/ 84 done) ITERATION 3: ||err||_max = 8.3448e-03 ( 6.0 sec 0/ 84 done) ITERATION 4: ||err||_max = 3.2050e-03 ( 6.0 sec 0/ 84 done) ITERATION 5: ||err||_max = 1.5991e-03 ( 6.0 sec 2/ 84 done) ITERATION 6: ||err||_max = 3.3477e-04 ( 5.9 sec 20/ 84 done) ITERATION 7: ||err||_max = 1.3355e-04 ( 4.6 sec 66/ 84 done) ITERATION 8: ||err||_max = 5.2134e-05 ( 1.4 sec 84/ 84 done) CP-SCF equations solved in 47.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 195.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C14H14.gbw Number of atoms ... 28 Number of basis functions ... 336 Max core memory ... 4000 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 ... -0.000000 -0.000000 0.000000 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 ... YES IR spectrum ... YES 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 : -541.6473804607657030 Eh Basis : AO X Y Z Electronic contribution: -0.000001139 0.000000048 0.000000228 Nuclear contribution : 0.000002310 0.000000069 -0.000000329 ----------------------------------------- Total Dipole Moment : 0.000001171 0.000000116 -0.000000101 ----------------------------------------- Magnitude (a.u.) : 0.000001181 Magnitude (Debye) : 0.000003002 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.038972 0.018948 0.018780 Rotational constants in MHz : 1168.365814 568.034218 563.003581 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000000 0.000000 -0.000001 x,y,z [Debye]: -0.000000 0.000000 -0.000003 Dipole moment calculation done in 0.0 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.0 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 3.7 sec) => RI-J Hessian ... done ( 2.5 sec) => XC-Hessian ... done ( 14.3 sec) => Van der Waals-Hessian ... done ( 0.5 sec) => GCP-Hessian ... done ( 0.2 sec) => Explicit contributions done Dipole derivatives ... done ( 0.0 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 95.37 cm**-1 7: 132.77 cm**-1 8: 143.54 cm**-1 9: 194.06 cm**-1 10: 197.48 cm**-1 11: 201.35 cm**-1 12: 266.56 cm**-1 13: 270.05 cm**-1 14: 270.47 cm**-1 15: 287.84 cm**-1 16: 344.57 cm**-1 17: 417.10 cm**-1 18: 446.91 cm**-1 19: 487.69 cm**-1 20: 495.97 cm**-1 21: 560.83 cm**-1 22: 576.79 cm**-1 23: 641.48 cm**-1 24: 684.36 cm**-1 25: 694.07 cm**-1 26: 730.69 cm**-1 27: 799.71 cm**-1 28: 801.51 cm**-1 29: 809.56 cm**-1 30: 818.88 cm**-1 31: 830.81 cm**-1 32: 874.10 cm**-1 33: 900.35 cm**-1 34: 905.29 cm**-1 35: 911.03 cm**-1 36: 939.39 cm**-1 37: 946.78 cm**-1 38: 954.72 cm**-1 39: 973.42 cm**-1 40: 976.19 cm**-1 41: 980.31 cm**-1 42: 984.83 cm**-1 43: 990.94 cm**-1 44: 995.93 cm**-1 45: 1024.67 cm**-1 46: 1080.79 cm**-1 47: 1164.37 cm**-1 48: 1172.03 cm**-1 49: 1236.95 cm**-1 50: 1264.17 cm**-1 51: 1288.34 cm**-1 52: 1296.26 cm**-1 53: 1328.11 cm**-1 54: 1359.94 cm**-1 55: 1364.17 cm**-1 56: 1382.75 cm**-1 57: 1385.33 cm**-1 58: 1434.65 cm**-1 59: 1461.13 cm**-1 60: 1476.11 cm**-1 61: 1489.48 cm**-1 62: 1525.97 cm**-1 63: 1530.51 cm**-1 64: 1550.78 cm**-1 65: 1569.31 cm**-1 66: 1586.58 cm**-1 67: 1604.11 cm**-1 68: 1610.31 cm**-1 69: 1620.10 cm**-1 70: 3094.46 cm**-1 71: 3094.67 cm**-1 72: 3108.36 cm**-1 73: 3108.78 cm**-1 74: 3115.83 cm**-1 75: 3116.39 cm**-1 76: 3126.20 cm**-1 77: 3127.26 cm**-1 78: 3132.27 cm**-1 79: 3132.65 cm**-1 80: 3150.62 cm**-1 81: 3150.74 cm**-1 82: 3160.22 cm**-1 83: 3160.89 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 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-0.000000 0.000906 0.001020 34 -0.000164 -0.000146 -0.000000 -0.000000 0.001048 0.001046 35 0.000000 0.000000 0.027834 0.028710 -0.000000 -0.000000 36 -0.020556 0.021033 -0.009532 0.009658 0.015846 -0.015211 37 0.009285 -0.009508 0.004741 -0.004750 -0.006949 0.006612 38 -0.024116 0.024883 -0.009768 0.009974 0.019415 -0.018636 39 0.000218 -0.000127 -0.000000 0.000000 -0.000906 0.001020 40 -0.000164 0.000146 0.000000 -0.000000 0.001048 -0.001046 41 0.000000 -0.000000 -0.027834 0.028710 0.000000 -0.000000 42 0.033066 -0.018054 -0.055990 0.031845 0.076928 -0.048796 43 -0.008630 0.004492 0.014652 -0.008174 -0.020240 0.012188 44 0.052470 -0.028904 -0.087808 0.050064 0.120927 -0.075596 45 -0.033065 -0.018056 0.055991 0.031846 -0.076928 -0.048798 46 -0.008629 -0.004493 0.014652 0.008174 -0.020240 -0.012188 47 -0.052469 -0.028907 0.087808 0.050065 -0.120927 -0.075598 48 -0.278216 0.269527 0.368630 -0.372479 -0.346505 0.370758 49 0.102305 -0.098912 -0.136564 0.137579 0.129728 -0.138599 50 -0.012600 0.012231 0.016972 -0.017248 -0.017976 0.019003 51 0.278205 0.269540 -0.368631 -0.372482 0.346497 0.370762 52 0.102301 0.098916 -0.136563 -0.137579 0.129725 0.138600 53 0.012600 0.012232 -0.016972 -0.017248 0.017976 0.019003 54 0.246490 -0.252920 -0.108028 0.109718 -0.186850 0.179073 55 -0.112828 0.115644 0.051423 -0.052248 0.083290 -0.079888 56 -0.287855 0.295232 0.124619 -0.126434 0.219448 -0.210781 57 -0.246478 -0.252930 0.108027 0.109718 0.186848 0.179077 58 -0.112823 -0.115649 0.051423 0.052248 0.083289 0.079889 59 0.287842 0.295244 -0.124619 -0.126433 -0.219445 -0.210785 60 -0.278216 0.269526 -0.368631 0.372480 -0.346504 0.370758 61 0.102305 -0.098911 0.136563 -0.137579 0.129728 -0.138599 62 0.012600 -0.012231 0.016972 -0.017248 0.017976 -0.019003 63 0.278204 0.269539 0.368628 0.372480 0.346500 0.370765 64 0.102301 0.098916 0.136563 0.137579 0.129727 0.138602 65 -0.012600 -0.012231 -0.016972 -0.017248 -0.017976 -0.019003 66 0.033066 -0.018055 0.055991 -0.031845 0.076929 -0.048797 67 -0.008629 0.004492 -0.014652 0.008174 -0.020240 0.012188 68 -0.052470 0.028904 -0.087808 0.050065 -0.120928 0.075597 69 -0.033065 -0.018056 -0.055990 -0.031845 -0.076928 -0.048798 70 -0.008629 -0.004493 -0.014652 -0.008174 -0.020240 -0.012188 71 0.052469 0.028907 0.087808 0.050065 0.120927 0.075598 72 -0.246478 -0.252930 -0.108028 -0.109719 0.186848 0.179077 73 -0.112823 -0.115649 -0.051423 -0.052249 0.083289 0.079889 74 -0.287842 -0.295244 -0.124619 -0.126435 0.219445 0.210785 75 -0.000289 -0.000203 0.000000 0.000000 -0.000986 -0.001043 76 0.001997 0.002130 0.000000 0.000000 -0.003229 -0.003068 77 -0.000001 -0.000001 -0.324086 -0.334423 0.000000 0.000000 78 0.246490 -0.252920 0.108028 -0.109718 -0.186851 0.179074 79 -0.112828 0.115644 -0.051423 0.052249 0.083290 -0.079888 80 0.287855 -0.295232 0.124620 -0.126434 -0.219448 0.210781 81 0.000289 -0.000203 0.000000 -0.000000 0.000986 -0.001043 82 0.001997 -0.002130 -0.000000 0.000000 -0.003229 0.003068 83 -0.000001 0.000001 0.324088 -0.334423 -0.000000 0.000000 78 79 80 81 82 83 0 -0.004240 0.006356 -0.022033 -0.021995 -0.020484 -0.020281 1 0.001046 -0.001458 0.006221 0.006257 0.006170 0.006136 2 -0.005721 0.008539 -0.034215 -0.033857 -0.035836 -0.035792 3 -0.004240 -0.006356 0.022033 0.021995 -0.020483 -0.020280 4 -0.001046 -0.001458 0.006221 0.006257 -0.006169 -0.006135 5 -0.005721 -0.008539 0.034216 0.033858 -0.035835 -0.035792 6 0.021510 -0.019731 -0.012945 -0.013219 -0.008235 -0.008949 7 -0.008330 0.007620 0.004260 0.004698 0.002984 0.002964 8 0.001761 -0.001828 0.000480 0.000476 0.000503 0.000450 9 0.021509 0.019732 0.012945 0.013219 -0.008235 -0.008949 10 0.008330 0.007621 0.004260 0.004698 -0.002984 -0.002964 11 0.001761 0.001828 -0.000480 -0.000476 0.000503 0.000450 12 0.019053 -0.019010 -0.001894 -0.002650 -0.001054 -0.001642 13 -0.008811 0.008727 0.000530 0.001234 0.000245 0.000254 14 -0.022151 0.022133 0.002959 0.003556 0.002224 0.002817 15 0.019053 0.019011 0.001894 0.002650 -0.001054 -0.001642 16 0.008811 0.008727 0.000530 0.001234 -0.000245 -0.000254 17 -0.022150 -0.022134 -0.002959 -0.003556 0.002224 0.002817 18 -0.021509 0.019731 -0.012940 0.013224 -0.008234 0.008949 19 0.008330 -0.007620 0.004258 -0.004700 0.002983 -0.002964 20 0.001761 -0.001828 -0.000480 0.000476 -0.000503 0.000450 21 -0.021509 -0.019732 0.012940 -0.013224 -0.008234 0.008949 22 -0.008330 -0.007621 0.004258 -0.004700 -0.002983 0.002964 23 0.001761 0.001828 0.000480 -0.000476 -0.000503 0.000450 24 0.004240 -0.006356 -0.022025 0.022003 -0.020482 0.020282 25 -0.001046 0.001458 0.006218 -0.006259 0.006169 -0.006136 26 -0.005721 0.008539 0.034202 -0.033871 0.035832 -0.035795 27 0.004240 0.006356 0.022024 -0.022003 -0.020482 0.020283 28 0.001046 0.001458 0.006219 -0.006259 -0.006169 0.006136 29 -0.005721 -0.008539 -0.034202 0.033870 0.035833 -0.035795 30 -0.019052 -0.019011 0.001893 -0.002651 -0.001054 0.001642 31 -0.008811 -0.008727 0.000530 -0.001234 -0.000245 0.000254 32 -0.022150 -0.022134 0.002957 -0.003557 -0.002224 0.002817 33 -0.000000 -0.000000 -0.000248 0.000000 -0.000303 0.000000 34 0.000000 0.000000 -0.000160 0.000000 0.000057 -0.000000 35 -0.025835 -0.026477 -0.000000 -0.002121 0.000000 0.002197 36 -0.019053 0.019010 -0.001893 0.002651 -0.001054 0.001642 37 0.008811 -0.008727 0.000530 -0.001234 0.000245 -0.000254 38 -0.022151 0.022133 -0.002957 0.003557 -0.002224 0.002817 39 -0.000000 0.000000 0.000248 -0.000000 -0.000303 0.000000 40 0.000000 -0.000000 -0.000160 0.000000 -0.000057 0.000000 41 -0.025836 0.026476 0.000000 0.002121 0.000000 0.002197 42 0.046717 -0.069318 0.245168 0.243156 0.254465 0.253358 43 -0.011796 0.018435 -0.068834 -0.067896 -0.071586 -0.071424 44 0.073706 -0.108074 0.398506 0.395782 0.411297 0.409500 45 0.046715 0.069320 -0.245172 -0.243161 0.254461 0.253354 46 0.011795 0.018435 -0.068834 -0.067896 0.071584 0.071422 47 0.073702 0.108077 -0.398514 -0.395789 0.411290 0.409492 48 -0.250218 0.230040 0.142435 0.147389 0.086869 0.092341 49 0.094390 -0.086994 -0.051652 -0.053846 -0.031480 -0.033091 50 -0.013971 0.012983 0.004665 0.005027 0.003196 0.003650 51 -0.250207 -0.230050 -0.142438 -0.147391 0.086867 0.092339 52 -0.094386 -0.086998 -0.051653 -0.053847 0.031480 0.033090 53 -0.013970 -0.012984 -0.004665 -0.005027 0.003196 0.003650 54 -0.220265 0.219978 0.024047 0.031971 0.015322 0.021316 55 0.100478 -0.100326 -0.010143 -0.013930 -0.006014 -0.009057 56 0.256643 -0.256139 -0.029779 -0.038557 -0.018451 -0.025590 57 -0.220257 -0.219988 -0.024048 -0.031971 0.015322 0.021316 58 -0.100474 -0.100331 -0.010143 -0.013930 0.006014 0.009056 59 0.256633 0.256151 0.029779 0.038558 -0.018450 -0.025590 60 0.250217 -0.230040 0.142380 -0.147445 0.086860 -0.092348 61 -0.094389 0.086994 -0.051632 0.053867 -0.031477 0.033093 62 -0.013971 0.012983 -0.004663 0.005029 -0.003195 0.003650 63 0.250207 0.230050 -0.142379 0.147444 0.086861 -0.092349 64 0.094386 0.086998 -0.051631 0.053867 0.031477 -0.033093 65 -0.013970 -0.012984 0.004663 -0.005029 -0.003195 0.003650 66 -0.046718 0.069318 0.245077 -0.243254 0.254440 -0.253377 67 0.011796 -0.018435 -0.068808 0.067922 -0.071578 0.071429 68 0.073706 -0.108074 -0.398359 0.395941 -0.411256 0.409530 69 -0.046714 -0.069320 -0.245075 0.243252 0.254442 -0.253379 70 -0.011795 -0.018436 -0.068808 0.067923 0.071579 -0.071430 71 0.073701 0.108077 0.398356 -0.395938 -0.411259 0.409533 72 0.220255 0.219986 -0.024035 0.031980 0.015320 -0.021317 73 0.100474 0.100330 -0.010138 0.013934 0.006013 -0.009057 74 0.256631 0.256149 -0.029764 0.038569 0.018449 -0.025592 75 0.000000 0.000000 0.000507 -0.000000 -0.000178 0.000000 76 -0.000000 -0.000000 0.000754 -0.000000 -0.000929 0.000000 77 0.297353 0.305310 0.000005 0.023682 -0.000001 -0.026164 78 0.220265 -0.219978 0.024035 -0.031980 0.015320 -0.021317 79 -0.100478 0.100326 -0.010138 0.013934 -0.006013 0.009057 80 0.256642 -0.256139 0.029764 -0.038569 0.018448 -0.025591 81 0.000000 -0.000000 -0.000507 0.000000 -0.000178 0.000000 82 -0.000000 0.000000 0.000754 -0.000000 0.000929 -0.000000 83 0.297366 -0.305297 -0.000004 -0.023682 -0.000001 -0.026164 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 95.37 0.000019 0.10 0.000062 (-0.007858 0.000000 0.000000) 7: 132.77 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 8: 143.54 0.000205 1.03 0.000445 (-0.000000 0.021100 -0.000000) 9: 194.06 0.000096 0.49 0.000155 (-0.012431 -0.000000 0.000002) 10: 197.48 0.001590 8.03 0.002512 (-0.000001 0.000000 -0.050120) 11: 201.35 0.000000 0.00 0.000000 (-0.000001 0.000000 0.000000) 12: 266.56 0.000053 0.27 0.000062 ( 0.007866 -0.000000 -0.000001) 13: 270.05 0.001193 6.03 0.001378 ( 0.000000 -0.000000 -0.037125) 14: 270.47 0.000000 0.00 0.000000 (-0.000001 -0.000000 0.000007) 15: 287.84 0.000180 0.91 0.000195 ( 0.000000 -0.013954 -0.000000) 16: 344.57 0.000024 0.12 0.000022 (-0.004709 0.000000 0.000000) 17: 417.10 0.000395 2.00 0.000296 ( 0.000000 -0.017191 0.000000) 18: 446.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 19: 487.69 0.000261 1.32 0.000167 (-0.000000 0.000000 0.012920) 20: 495.97 0.000088 0.44 0.000055 (-0.000000 0.007434 -0.000000) 21: 560.83 0.000367 1.86 0.000204 (-0.000001 0.000000 -0.014296) 22: 576.79 0.000122 0.62 0.000066 (-0.008135 -0.000000 -0.000000) 23: 641.48 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 24: 684.36 0.003533 17.85 0.001611 (-0.040136 -0.000000 0.000000) 25: 694.07 0.023236 117.43 0.010448 ( 0.000000 0.102213 0.000000) 26: 730.69 0.000327 1.65 0.000140 ( 0.011823 -0.000000 0.000000) 27: 799.71 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 28: 801.51 0.001091 5.51 0.000425 ( 0.000000 0.000000 0.020608) 29: 809.56 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 30: 818.88 0.003403 17.20 0.001297 (-0.000000 0.036013 0.000000) 31: 830.81 0.000596 3.01 0.000224 ( 0.000000 -0.000000 -0.014965) 32: 874.10 0.003643 18.41 0.001301 (-0.036064 0.000000 -0.000000) 33: 900.35 0.000000 0.00 0.000000 ( 0.000000 0.000001 -0.000073) 34: 905.29 0.003102 15.68 0.001069 (-0.000000 0.032699 -0.000000) 35: 911.03 0.000198 1.00 0.000068 (-0.000000 0.008236 -0.000000) 36: 939.39 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000) 37: 946.78 0.000085 0.43 0.000028 ( 0.000000 -0.000000 0.005289) 38: 954.72 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 39: 973.42 0.000201 1.02 0.000064 (-0.008028 0.000000 0.000000) 40: 976.19 0.000554 2.80 0.000177 ( 0.000000 0.013311 0.000000) 41: 980.31 0.000000 0.00 0.000000 (-0.000000 -0.000000 -0.000000) 42: 984.83 0.000135 0.68 0.000043 (-0.000000 0.000000 -0.006545) 43: 990.94 0.000062 0.32 0.000020 (-0.004431 0.000000 -0.000000) 44: 995.93 0.000008 0.04 0.000003 ( 0.000000 0.001587 0.000000) 45: 1024.67 0.000326 1.65 0.000099 (-0.009967 0.000000 -0.000000) 46: 1080.79 0.000000 0.00 0.000000 (-0.000000 0.000000 0.000000) 47: 1164.37 0.000084 0.42 0.000022 ( 0.000000 -0.000000 -0.004741) 48: 1172.03 0.000012 0.06 0.000003 (-0.000000 -0.001775 0.000000) 49: 1236.95 0.000104 0.53 0.000026 (-0.005133 0.000000 0.000000) 50: 1264.17 0.000000 0.00 0.000000 ( 0.000000 -0.000000 0.000000) 51: 1288.34 0.000119 0.60 0.000029 ( 0.000000 0.005368 -0.000000) 52: 1296.26 0.000693 3.50 0.000167 ( 0.000000 0.000000 -0.012920) 53: 1328.11 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 54: 1359.94 0.000471 2.38 0.000108 ( 0.010395 0.000000 0.000000) 55: 1364.17 0.000062 0.31 0.000014 ( 0.000000 0.003776 0.000000) 56: 1382.75 0.000212 1.07 0.000048 (-0.000000 0.000000 0.006917) 57: 1385.33 0.000327 1.65 0.000074 (-0.008587 -0.000000 -0.000000) 58: 1434.65 0.000017 0.09 0.000004 (-0.000000 0.001944 -0.000000) 59: 1461.13 0.000404 2.04 0.000086 (-0.000000 -0.009294 0.000000) 60: 1476.11 0.000768 3.88 0.000162 ( 0.012745 0.000000 0.000000) 61: 1489.48 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 62: 1525.97 0.000948 4.79 0.000194 (-0.000000 0.000000 -0.013924) 63: 1530.51 0.000660 3.34 0.000135 ( 0.011603 -0.000000 -0.000000) 64: 1550.78 0.000108 0.55 0.000022 ( 0.000000 -0.004659 -0.000000) 65: 1569.31 0.000036 0.18 0.000007 (-0.002668 -0.000000 -0.000000) 66: 1586.58 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 67: 1604.11 0.001476 7.46 0.000287 (-0.000000 0.000000 0.016943) 68: 1610.31 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 69: 1620.10 0.001760 8.89 0.000339 ( 0.000000 0.018412 0.000000) 70: 3094.46 0.000307 1.55 0.000031 ( 0.000000 0.000000 -0.005567) 71: 3094.67 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 72: 3108.36 0.000008 0.04 0.000001 (-0.000000 0.000887 0.000000) 73: 3108.78 0.000029 0.15 0.000003 ( 0.001708 -0.000000 0.000000) 74: 3115.83 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 75: 3116.39 0.002694 13.61 0.000270 ( 0.000000 -0.000000 0.016424) 76: 3126.20 0.002315 11.70 0.000231 ( 0.000000 -0.015202 -0.000000) 77: 3127.26 0.008197 41.42 0.000818 (-0.028600 -0.000000 -0.000000) 78: 3132.27 0.009870 49.88 0.000983 ( 0.000000 0.000000 -0.031358) 79: 3132.65 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000001) 80: 3150.62 0.000977 4.94 0.000097 ( 0.000000 0.009838 -0.000000) 81: 3150.74 0.000000 0.00 0.000000 ( 0.000000 -0.000002 -0.000000) 82: 3160.22 0.001170 5.91 0.000116 (-0.010751 0.000000 0.000000) 83: 3160.89 0.000107 0.54 0.000011 ( 0.000000 0.000000 0.003247) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 78 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 182.27 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 95.37 E(vib) ... 0.47 freq. 132.77 E(vib) ... 0.42 freq. 143.54 E(vib) ... 0.41 freq. 194.06 E(vib) ... 0.36 freq. 197.48 E(vib) ... 0.35 freq. 201.35 E(vib) ... 0.35 freq. 266.56 E(vib) ... 0.29 freq. 270.05 E(vib) ... 0.29 freq. 270.47 E(vib) ... 0.29 freq. 287.84 E(vib) ... 0.27 freq. 344.57 E(vib) ... 0.23 freq. 417.10 E(vib) ... 0.18 freq. 446.91 E(vib) ... 0.17 freq. 487.69 E(vib) ... 0.15 freq. 495.97 E(vib) ... 0.14 freq. 560.83 E(vib) ... 0.11 freq. 576.79 E(vib) ... 0.11 freq. 641.48 E(vib) ... 0.09 freq. 684.36 E(vib) ... 0.07 freq. 694.07 E(vib) ... 0.07 freq. 730.69 E(vib) ... 0.06 freq. 799.71 E(vib) ... 0.05 freq. 801.51 E(vib) ... 0.05 freq. 809.56 E(vib) ... 0.05 freq. 818.88 E(vib) ... 0.05 freq. 830.81 E(vib) ... 0.04 freq. 874.10 E(vib) ... 0.04 freq. 900.35 E(vib) ... 0.03 freq. 905.29 E(vib) ... 0.03 freq. 911.03 E(vib) ... 0.03 freq. 939.39 E(vib) ... 0.03 freq. 946.78 E(vib) ... 0.03 freq. 954.72 E(vib) ... 0.03 freq. 973.42 E(vib) ... 0.03 freq. 976.19 E(vib) ... 0.03 freq. 980.31 E(vib) ... 0.02 freq. 984.83 E(vib) ... 0.02 freq. 990.94 E(vib) ... 0.02 freq. 995.93 E(vib) ... 0.02 freq. 1024.67 E(vib) ... 0.02 freq. 1080.79 E(vib) ... 0.02 freq. 1164.37 E(vib) ... 0.01 freq. 1172.03 E(vib) ... 0.01 freq. 1236.95 E(vib) ... 0.01 freq. 1264.17 E(vib) ... 0.01 freq. 1288.34 E(vib) ... 0.01 freq. 1296.26 E(vib) ... 0.01 freq. 1328.11 E(vib) ... 0.01 freq. 1359.94 E(vib) ... 0.01 freq. 1364.17 E(vib) ... 0.01 freq. 1382.75 E(vib) ... 0.01 freq. 1385.33 E(vib) ... 0.00 freq. 1434.65 E(vib) ... 0.00 freq. 1461.13 E(vib) ... 0.00 freq. 1476.11 E(vib) ... 0.00 freq. 1489.48 E(vib) ... 0.00 freq. 1525.97 E(vib) ... 0.00 freq. 1530.51 E(vib) ... 0.00 freq. 1550.78 E(vib) ... 0.00 freq. 1569.31 E(vib) ... 0.00 freq. 1586.58 E(vib) ... 0.00 freq. 1604.11 E(vib) ... 0.00 freq. 1610.31 E(vib) ... 0.00 freq. 1620.10 E(vib) ... 0.00 freq. 3094.46 E(vib) ... 0.00 freq. 3094.67 E(vib) ... 0.00 freq. 3108.36 E(vib) ... 0.00 freq. 3108.78 E(vib) ... 0.00 freq. 3115.83 E(vib) ... 0.00 freq. 3116.39 E(vib) ... 0.00 freq. 3126.20 E(vib) ... 0.00 freq. 3127.26 E(vib) ... 0.00 freq. 3132.27 E(vib) ... 0.00 freq. 3132.65 E(vib) ... 0.00 freq. 3150.62 E(vib) ... 0.00 freq. 3150.74 E(vib) ... 0.00 freq. 3160.22 E(vib) ... 0.00 freq. 3160.89 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -541.65443102 Eh Zero point energy ... 0.23492454 Eh 147.42 kcal/mol Thermal vibrational correction ... 0.00900803 Eh 5.65 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -541.40766590 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01184058 Eh 7.43 kcal/mol Non-thermal (ZPE) correction 0.23492454 Eh 147.42 kcal/mol ----------------------------------------------------------------------- Total correction 0.24676512 Eh 154.85 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -541.40766590 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -541.40672169 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: D2, Symmetry Number: 4 Rotational constants in cm-1: 0.038973 0.018948 0.018780 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.01481717 Eh 9.30 kcal/mol Rotational entropy ... 0.01348268 Eh 8.46 kcal/mol Translational entropy ... 0.01972143 Eh 12.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04802128 Eh 30.13 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01479159 Eh 9.28 kcal/mol| | sn= 2 | S(rot)= 0.01413713 Eh 8.87 kcal/mol| | sn= 3 | S(rot)= 0.01375430 Eh 8.63 kcal/mol| | sn= 4 | S(rot)= 0.01348268 Eh 8.46 kcal/mol| | sn= 5 | S(rot)= 0.01327199 Eh 8.33 kcal/mol| | sn= 6 | S(rot)= 0.01309985 Eh 8.22 kcal/mol| | sn= 7 | S(rot)= 0.01295430 Eh 8.13 kcal/mol| | sn= 8 | S(rot)= 0.01282822 Eh 8.05 kcal/mol| | sn= 9 | S(rot)= 0.01271701 Eh 7.98 kcal/mol| | sn=10 | S(rot)= 0.01261753 Eh 7.92 kcal/mol| | sn=11 | S(rot)= 0.01252754 Eh 7.86 kcal/mol| | sn=12 | S(rot)= 0.01244539 Eh 7.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00907890 Eh 5.70 kcal/mol| | Cinfv | S(rot)= 0.00973336 Eh 6.11 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -541.40672169 Eh Total entropy correction ... -0.04802128 Eh -30.13 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -541.45474297 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.19968805 Eh 125.31 kcal/mol Maximum memory used throughout the entire PROP-calculation: 52.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file C14H14.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. Grimme, S.; Hansen, A.; Ehlert, S.; Mewes, J. r2SCAN-3c: A 'Swiss army knife' composite electronic-structure method J. Chem. Phys. 2021 154 , 064103 doi.org/10.1063/5.0040021 2. 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. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 3. 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 4. Lehtola, S.; Steigemann, C.; Oliveira, M.; Marques, M. Recent developments in Libxc - A comprehensive library of functionals for density functional theory Software X 2018 7 , doi.org/10.1016/j.softx.2017.11.002 5. 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 6. 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 7. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 8. 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 ... 277.356 sec (= 4.623 min) Startup calculation ... 23.996 sec (= 0.400 min) 8.7 % SCF iterations ... 61.276 sec (= 1.021 min) 22.1 % Property integrals ... 94.704 sec (= 1.578 min) 34.1 % SCF Response ... 50.468 sec (= 0.841 min) 18.2 % Property calculations ... 24.361 sec (= 0.406 min) 8.8 % SCF Gradient evaluation ... 22.466 sec (= 0.374 min) 8.1 % Geometry relaxation ... 0.085 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 54 seconds 412 msec ORCA terminated with exit code 0.