Job execution start: Thu 8 Jan 20:36:31 GMT 2026 PBS Job ID is: 1499353.pbs-7 with array index -1 PBS Job name is: C51-raman The output file name is: /rds/general/user/rzepa/home/MOTY/C51-raman.out Original temporary directory is: /var/tmp/pbs.1499353.pbs-7 Temporary directory is: /dev/shm/1499353-C51-raman Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1499353-C51-raman-ChPJ 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 1.2P 92% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 2.1G 502G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 2.1G 502G 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/sda2 1014M 248M 767M 25% /boot /dev/sda5 863G 6.6G 857G 1% /var /dev/sda4 10G 104M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.2P 92% /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) 4125359 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 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) 4125359 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 : AMD EPYC 7742 64-Core Processor ml Checking file: /rds/general/user/rzepa/home/MOTY/-0.35666100 File not found: /rds/general/user/rzepa/home/MOTY/-0.35666100 Checking file: /rds/general/user/rzepa/home/MOTY/10.93065500 File not found: /rds/general/user/rzepa/home/MOTY/10.93065500 Checking file: /rds/general/user/rzepa/home/MOTY/0.00192900 File not found: /rds/general/user/rzepa/home/MOTY/0.00192900 Checking file: /rds/general/user/rzepa/home/MOTY/3.41523500 File not found: /rds/general/user/rzepa/home/MOTY/3.41523500 Checking file: /rds/general/user/rzepa/home/MOTY/10.39484400 File not found: /rds/general/user/rzepa/home/MOTY/10.39484400 Checking file: /rds/general/user/rzepa/home/MOTY/0.00024800 File not found: /rds/general/user/rzepa/home/MOTY/0.00024800 Checking file: /rds/general/user/rzepa/home/MOTY/6.78218500 File not found: /rds/general/user/rzepa/home/MOTY/6.78218500 Checking file: /rds/general/user/rzepa/home/MOTY/8.61264200 File not found: /rds/general/user/rzepa/home/MOTY/8.61264200 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00144300 File not found: /rds/general/user/rzepa/home/MOTY/-0.00144300 Checking file: /rds/general/user/rzepa/home/MOTY/9.33614500 File not found: /rds/general/user/rzepa/home/MOTY/9.33614500 Checking file: /rds/general/user/rzepa/home/MOTY/5.78651800 File not found: /rds/general/user/rzepa/home/MOTY/5.78651800 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00249800 File not found: /rds/general/user/rzepa/home/MOTY/-0.00249800 Checking file: /rds/general/user/rzepa/home/MOTY/10.75981300 File not found: /rds/general/user/rzepa/home/MOTY/10.75981300 Checking file: /rds/general/user/rzepa/home/MOTY/2.25363800 File not found: /rds/general/user/rzepa/home/MOTY/2.25363800 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00227600 File not found: /rds/general/user/rzepa/home/MOTY/-0.00227600 Checking file: /rds/general/user/rzepa/home/MOTY/10.87978500 File not found: 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/rds/general/user/rzepa/home/MOTY/8.59736000 Checking file: /rds/general/user/rzepa/home/MOTY/6.82628600 File not found: /rds/general/user/rzepa/home/MOTY/6.82628600 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00227600 File not found: /rds/general/user/rzepa/home/MOTY/-0.00227600 Input file: C51-raman.inp # avogadro generated ORCA file # C18H18 | Geometry Optimization | revPBE/def2-TZVP # ! r2SCAN-3c def2-mTZVPP ExtremeSCF numfreq %maxcore 7500 %pal nprocs 128 end %ELPROP POLAR 1 END * xyz 0 1 C -0.35666100 10.93065500 0.00192900 C 3.41523500 10.39484400 0.00024800 C 6.78218500 8.61264200 -0.00144300 C 9.33614500 5.78651800 -0.00249800 C 10.75981300 2.25363800 -0.00227600 C 10.87978500 -1.55368700 -0.00113000 C 9.01591900 -6.25665100 0.00100700 C 6.32501400 -8.95309700 0.00239900 C 0.35742200 -10.94630100 0.00191500 C -3.41314700 -10.40294600 0.00025500 C -6.77361000 -8.60850400 -0.00141100 C -9.32332200 -5.77817600 -0.00245800 C -10.75417000 -2.24788800 -0.00227700 C -10.88716700 1.55899700 -0.00117500 C -9.02878700 6.26331300 0.00099400 C -6.33018200 8.95179000 0.00242700 C -4.08721900 10.15804000 0.00272100 C 0.91840600 10.89660800 0.00139500 C -2.87621600 10.55865200 0.00262300 C -8.23589300 7.26242400 0.00154400 C -10.63397600 2.80909500 -0.00067900 C -10.94710900 -0.98702100 -0.00198800 C -9.93679400 -4.65992400 -0.00254200 C -7.73111100 -7.76580300 -0.00188000 C -4.59999900 -9.93560600 -0.00033600 C -0.91762100 -10.91102800 0.00138800 C 2.87643700 -10.57119500 0.00259600 C 5.24113400 -9.62557600 0.00262000 C 8.22527800 -7.25753200 0.00153900 C 10.62336100 -2.80311800 -0.00062900 C 10.94846800 0.99212200 -0.00197100 C 9.94853000 4.66767300 -0.00257300 C 7.74172000 7.77224700 -0.00192100 C 4.60387300 9.93205600 -0.00035000 C 5.73122400 9.33539900 -0.00091700 C 2.18136800 10.71793700 0.00083200 C -1.62710300 10.81671800 0.00235800 C -5.24385100 9.62030900 0.00265100 C -7.33254500 8.16300300 0.00205800 C -9.69827800 5.17756100 0.00042400 C -10.23644100 4.02114900 -0.00014200 C -10.99136700 0.28771300 -0.00161700 C -10.41521900 -3.47746700 -0.00248100 C -8.58505500 -6.81830200 -0.00223200 C -5.72535600 -9.33518700 -0.00089500 C -2.18015200 -10.72935900 0.00083200 C 1.62779000 -10.83151400 0.00233600 C 4.08632300 -10.16720400 0.00269000 C 7.32452700 -8.16070600 0.00203800 C 9.68485000 -5.17056300 0.00045500 C 10.22364500 -4.01445300 -0.00009700 C 10.98816700 -0.28275700 -0.00158500 C 10.42437400 3.48417300 -0.00249700 C 8.59736000 6.82628600 -0.00227600 * 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: Thu Jan 8 20:36:45 2026 * Host name: cx3-12-26 * Process ID: 3118949 * Working dir.: /var/tmp/pbs.1499353.pbs-7 *********************************** NOTE: MaxCore=7500 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: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad ================================================================================ INPUT FILE ================================================================================ NAME = C51-raman.inp | 1> # avogadro generated ORCA file | 2> # C18H18 | Geometry Optimization | revPBE/def2-TZVP | 3> # | 4> ! r2SCAN-3c def2-mTZVPP ExtremeSCF numfreq | 5> | 6> %maxcore 7500 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> %ELPROP | 13> POLAR 1 | 14> END | 15> | 16> * xyz 0 1 | 17> C -0.35666100 10.93065500 0.00192900 | 18> C 3.41523500 10.39484400 0.00024800 | 19> C 6.78218500 8.61264200 -0.00144300 | 20> C 9.33614500 5.78651800 -0.00249800 | 21> C 10.75981300 2.25363800 -0.00227600 | 22> C 10.87978500 -1.55368700 -0.00113000 | 23> C 9.01591900 -6.25665100 0.00100700 | 24> C 6.32501400 -8.95309700 0.00239900 | 25> C 0.35742200 -10.94630100 0.00191500 | 26> C -3.41314700 -10.40294600 0.00025500 | 27> C -6.77361000 -8.60850400 -0.00141100 | 28> C -9.32332200 -5.77817600 -0.00245800 | 29> C -10.75417000 -2.24788800 -0.00227700 | 30> C -10.88716700 1.55899700 -0.00117500 | 31> C -9.02878700 6.26331300 0.00099400 | 32> C -6.33018200 8.95179000 0.00242700 | 33> C -4.08721900 10.15804000 0.00272100 | 34> C 0.91840600 10.89660800 0.00139500 | 35> C -2.87621600 10.55865200 0.00262300 | 36> C -8.23589300 7.26242400 0.00154400 | 37> C -10.63397600 2.80909500 -0.00067900 | 38> C -10.94710900 -0.98702100 -0.00198800 | 39> C -9.93679400 -4.65992400 -0.00254200 | 40> C -7.73111100 -7.76580300 -0.00188000 | 41> C -4.59999900 -9.93560600 -0.00033600 | 42> C -0.91762100 -10.91102800 0.00138800 | 43> C 2.87643700 -10.57119500 0.00259600 | 44> C 5.24113400 -9.62557600 0.00262000 | 45> C 8.22527800 -7.25753200 0.00153900 | 46> C 10.62336100 -2.80311800 -0.00062900 | 47> C 10.94846800 0.99212200 -0.00197100 | 48> C 9.94853000 4.66767300 -0.00257300 | 49> C 7.74172000 7.77224700 -0.00192100 | 50> C 4.60387300 9.93205600 -0.00035000 | 51> C 5.73122400 9.33539900 -0.00091700 | 52> C 2.18136800 10.71793700 0.00083200 | 53> C -1.62710300 10.81671800 0.00235800 | 54> C -5.24385100 9.62030900 0.00265100 | 55> C -7.33254500 8.16300300 0.00205800 | 56> C -9.69827800 5.17756100 0.00042400 | 57> C -10.23644100 4.02114900 -0.00014200 | 58> C -10.99136700 0.28771300 -0.00161700 | 59> C -10.41521900 -3.47746700 -0.00248100 | 60> C -8.58505500 -6.81830200 -0.00223200 | 61> C -5.72535600 -9.33518700 -0.00089500 | 62> C -2.18015200 -10.72935900 0.00083200 | 63> C 1.62779000 -10.83151400 0.00233600 | 64> C 4.08632300 -10.16720400 0.00269000 | 65> C 7.32452700 -8.16070600 0.00203800 | 66> C 9.68485000 -5.17056300 0.00045500 | 67> C 10.22364500 -4.01445300 -0.00009700 | 68> C 10.98816700 -0.28275700 -0.00158500 | 69> C 10.42437400 3.48417300 -0.00249700 | 70> C 8.59736000 6.82628600 -0.00227600 | 71> * | 72> | 73> | 74> | 75> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.356661 10.930655 0.001929 C 3.415235 10.394844 0.000248 C 6.782185 8.612642 -0.001443 C 9.336145 5.786518 -0.002498 C 10.759813 2.253638 -0.002276 C 10.879785 -1.553687 -0.001130 C 9.015919 -6.256651 0.001007 C 6.325014 -8.953097 0.002399 C 0.357422 -10.946301 0.001915 C -3.413147 -10.402946 0.000255 C -6.773610 -8.608504 -0.001411 C -9.323322 -5.778176 -0.002458 C -10.754170 -2.247888 -0.002277 C -10.887167 1.558997 -0.001175 C -9.028787 6.263313 0.000994 C -6.330182 8.951790 0.002427 C -4.087219 10.158040 0.002721 C 0.918406 10.896608 0.001395 C -2.876216 10.558652 0.002623 C -8.235893 7.262424 0.001544 C -10.633976 2.809095 -0.000679 C -10.947109 -0.987021 -0.001988 C -9.936794 -4.659924 -0.002542 C -7.731111 -7.765803 -0.001880 C -4.599999 -9.935606 -0.000336 C -0.917621 -10.911028 0.001388 C 2.876437 -10.571195 0.002596 C 5.241134 -9.625576 0.002620 C 8.225278 -7.257532 0.001539 C 10.623361 -2.803118 -0.000629 C 10.948468 0.992122 -0.001971 C 9.948530 4.667673 -0.002573 C 7.741720 7.772247 -0.001921 C 4.603873 9.932056 -0.000350 C 5.731224 9.335399 -0.000917 C 2.181368 10.717937 0.000832 C -1.627103 10.816718 0.002358 C -5.243851 9.620309 0.002651 C -7.332545 8.163003 0.002058 C -9.698278 5.177561 0.000424 C -10.236441 4.021149 -0.000142 C -10.991367 0.287713 -0.001617 C -10.415219 -3.477467 -0.002481 C -8.585055 -6.818302 -0.002232 C -5.725356 -9.335187 -0.000895 C -2.180152 -10.729359 0.000832 C 1.627790 -10.831514 0.002336 C 4.086323 -10.167204 0.002690 C 7.324527 -8.160706 0.002038 C 9.684850 -5.170563 0.000455 C 10.223645 -4.014453 -0.000097 C 10.988167 -0.282757 -0.001585 C 10.424374 3.484173 -0.002497 C 8.597360 6.826286 -0.002276 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.673992 20.655944 0.003645 1 C 6.0000 0 12.011 6.453859 19.643408 0.000469 2 C 6.0000 0 12.011 12.816472 16.275535 -0.002727 3 C 6.0000 0 12.011 17.642757 10.934934 -0.004721 4 C 6.0000 0 12.011 20.333100 4.258759 -0.004301 5 C 6.0000 0 12.011 20.559814 -2.936043 -0.002135 6 C 6.0000 0 12.011 17.037618 -11.823357 0.001903 7 C 6.0000 0 12.011 11.952544 -16.918901 0.004533 8 C 6.0000 0 12.011 0.675430 -20.685511 0.003619 9 C 6.0000 0 12.011 -6.449913 -19.658719 0.000482 10 C 6.0000 0 12.011 -12.800268 -16.267715 -0.002666 11 C 6.0000 0 12.011 -17.618525 -10.919170 -0.004645 12 C 6.0000 0 12.011 -20.322436 -4.247893 -0.004303 13 C 6.0000 0 12.011 -20.573764 2.946077 -0.002220 14 C 6.0000 0 12.011 -17.061935 11.835946 0.001878 15 C 6.0000 0 12.011 -11.962310 16.916432 0.004586 16 C 6.0000 0 12.011 -7.723725 19.195914 0.005142 17 C 6.0000 0 12.011 1.735536 20.591605 0.002636 18 C 6.0000 0 12.011 -5.435261 19.952961 0.004957 19 C 6.0000 0 12.011 -15.563582 13.723992 0.002918 20 C 6.0000 0 12.011 -20.095302 5.308420 -0.001283 21 C 6.0000 0 12.011 -20.687038 -1.865199 -0.003757 22 C 6.0000 0 12.011 -18.777819 -8.805980 -0.004804 23 C 6.0000 0 12.011 -14.609683 -14.675241 -0.003553 24 C 6.0000 0 12.011 -8.692738 -18.775574 -0.000635 25 C 6.0000 0 12.011 -1.734052 -20.618855 0.002623 26 C 6.0000 0 12.011 5.435678 -19.976663 0.004906 27 C 6.0000 0 12.011 9.904308 -18.189703 0.004951 28 C 6.0000 0 12.011 15.543523 -13.714748 0.002908 29 C 6.0000 0 12.011 20.075243 -5.297125 -0.001189 30 C 6.0000 0 12.011 20.689606 1.874839 -0.003725 31 C 6.0000 0 12.011 18.799997 8.820624 -0.004862 32 C 6.0000 0 12.011 14.629731 14.687418 -0.003630 33 C 6.0000 0 12.011 8.700059 18.768866 -0.000661 34 C 6.0000 0 12.011 10.830444 17.641347 -0.001733 35 C 6.0000 0 12.011 4.122188 20.253966 0.001572 36 C 6.0000 0 12.011 -3.074779 20.440635 0.004456 37 C 6.0000 0 12.011 -9.909442 18.179749 0.005010 38 C 6.0000 0 12.011 -13.856502 15.425840 0.003889 39 C 6.0000 0 12.011 -18.327089 9.784172 0.000801 40 C 6.0000 0 12.011 -19.344070 7.598870 -0.000268 41 C 6.0000 0 12.011 -20.770673 0.543699 -0.003056 42 C 6.0000 0 12.011 -19.681912 -6.571460 -0.004688 43 C 6.0000 0 12.011 -16.223403 -12.884723 -0.004218 44 C 6.0000 0 12.011 -10.819355 -17.640947 -0.001691 45 C 6.0000 0 12.011 -4.119890 -20.275550 0.001572 46 C 6.0000 0 12.011 3.076077 -20.468595 0.004414 47 C 6.0000 0 12.011 7.722031 -19.213231 0.005083 48 C 6.0000 0 12.011 13.841350 -15.421499 0.003851 49 C 6.0000 0 12.011 18.301714 -9.770948 0.000860 50 C 6.0000 0 12.011 19.319889 -7.586217 -0.000183 51 C 6.0000 0 12.011 20.764626 -0.534333 -0.002995 52 C 6.0000 0 12.011 19.699212 6.584133 -0.004719 53 C 6.0000 0 12.011 16.246656 12.899811 -0.004301 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.809763206329 0.00000000 0.00000000 C 2 1 0 3.809540540641 160.19170354 0.00000000 C 3 2 1 3.809158654874 159.99729895 0.00000000 C 4 3 2 3.808946273959 159.84424378 0.00000000 C 5 4 3 3.809214912515 159.85655462 0.00000000 C 6 5 4 5.058840916457 156.57588014 0.00000000 C 7 6 5 3.809434693968 156.67821105 0.00000000 C 8 7 6 6.291662474922 153.41062218 0.03910262 C 9 8 7 3.809518079152 153.33031477 0.00000000 C 10 9 8 3.809558562523 160.09849987 359.96475813 C 11 10 9 3.809434205592 160.11584704 0.00000000 C 12 11 10 3.809233439264 160.04878357 0.00000000 C 13 12 11 3.809207636719 159.93783906 0.00000000 C 14 13 12 5.058079670865 156.44326813 0.00000000 C 15 14 13 3.809249214615 156.44814829 0.00000000 C 16 15 14 2.546747370334 163.37876953 0.03704061 C 1 2 3 1.275521594429 6.55541627 179.99497658 C 17 16 15 1.275546255593 170.03367314 0.00000000 C 15 14 13 1.275501465329 163.12036844 0.00000000 C 14 13 12 1.275480669434 166.54950467 0.00000000 C 13 12 11 1.275543465716 166.63693926 0.00000000 C 12 11 10 1.275474592983 166.73489505 0.00000000 C 11 10 9 1.275520819259 166.75046382 0.00000000 C 10 9 8 1.275548781813 166.70736438 359.96989544 C 9 8 7 1.275530914603 159.94579210 0.00000000 C 9 8 7 2.546790439990 9.99990333 180.00765053 C 8 7 6 1.275548473670 166.75805160 0.03305927 C 7 6 5 1.275490591916 163.31248381 0.00000000 C 6 5 4 1.275472987773 166.59724261 0.00000000 C 5 4 3 1.275544362343 166.55705302 0.00000000 C 4 3 2 1.275472276404 166.58947398 0.00000000 C 3 2 1 1.275527891006 166.68023867 0.00000000 C 2 1 18 1.275552188502 166.81186619 179.99996342 C 3 2 1 1.275498718638 6.62344393 179.98981787 C 2 1 18 1.275467444271 6.58869792 0.00000000 C 19 17 16 1.275492617521 173.36830163 0.00000000 C 17 16 15 1.275520370941 3.33682128 180.00622729 C 16 15 14 1.275506429344 6.69210251 180.02942212 C 15 14 13 1.275568865050 10.10274107 180.00681436 C 40 15 20 1.275503213900 173.29739334 0.00000000 C 22 13 23 1.275502128168 173.28850948 0.00000000 C 13 12 11 1.275442017207 6.65139683 179.99787784 C 12 11 10 1.275500023615 6.64762957 179.98271016 C 11 10 9 1.275501821740 6.62931318 179.98931685 C 10 9 8 1.275469501604 6.62775300 179.96981560 C 27 9 26 1.275494170888 3.30672556 179.98650058 C 28 8 29 1.275519243683 173.31046853 0.00000000 C 8 7 6 1.275503768858 6.65235662 180.02695609 C 7 6 5 1.275561104459 10.00999467 180.00698335 C 50 7 29 1.275496251985 173.35818843 0.00000000 C 31 5 32 1.275497010674 173.27824198 0.00000000 C 5 4 3 1.275435516907 6.70016364 179.99848697 C 4 3 2 1.275508063218 6.70914504 179.98121572 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 7.199409095051 0.00000000 0.00000000 C 2 1 0 7.198988317881 160.19170354 0.00000000 C 3 2 1 7.198266658368 159.99729895 0.00000000 C 4 3 2 7.197865316603 159.84424378 0.00000000 C 5 4 3 7.198372969902 159.85655462 0.00000000 C 6 5 4 9.559823887179 156.57588014 0.00000000 C 7 6 5 7.198788296657 156.67821105 0.00000000 C 8 7 6 11.889519004671 153.41062218 0.03910262 C 9 8 7 7.198945871819 153.33031477 0.00000000 C 10 9 8 7.199022374302 160.09849987 359.96475813 C 11 10 9 7.198787373761 160.11584704 0.00000000 C 12 11 10 7.198407980384 160.04878357 0.00000000 C 13 12 11 7.198359220640 159.93783906 0.00000000 C 14 13 12 9.558385341489 156.44326813 0.00000000 C 15 14 13 7.198437791476 156.44814829 0.00000000 C 16 15 14 4.812655062216 163.37876953 0.03704061 C 1 2 3 2.410386491373 6.55541627 179.99497658 C 17 16 15 2.410433094219 170.03367314 0.00000000 C 15 14 13 2.410348452887 163.12036844 0.00000000 C 14 13 12 2.410309154342 166.54950467 0.00000000 C 13 12 11 2.410427822116 166.63693926 0.00000000 C 12 11 10 2.410297671512 166.73489505 0.00000000 C 11 10 9 2.410385026514 166.75046382 0.00000000 C 10 9 8 2.410437868084 166.70736438 359.96989544 C 9 8 7 2.410404103949 159.94579210 0.00000000 C 9 8 7 4.812736452069 9.99990333 180.00765053 C 8 7 6 2.410437285778 166.75805160 0.03305927 C 7 6 5 2.410327905114 163.31248381 0.00000000 C 6 5 4 2.410294638105 166.59724261 0.00000000 C 5 4 3 2.410429516496 166.55705302 0.00000000 C 4 3 2 2.410293293813 166.58947398 0.00000000 C 3 2 1 2.410398390179 166.68023867 0.00000000 C 2 1 18 2.410444305792 166.81186619 179.99996342 C 3 2 1 2.410343262392 6.62344393 179.98981787 C 2 1 18 2.410284162404 6.58869792 0.00000000 C 19 17 16 2.410331732953 173.36830163 0.00000000 C 17 16 15 2.410384179316 3.33682128 180.00622729 C 16 15 14 2.410357833517 6.69210251 180.02942212 C 15 14 13 2.410475819901 10.10274107 180.00681436 C 40 15 20 2.410351757207 173.29739334 0.00000000 C 22 13 23 2.410349705471 173.28850948 0.00000000 C 13 12 11 2.410236112218 6.65139683 179.99787784 C 12 11 10 2.410345728442 6.64762957 179.98271016 C 11 10 9 2.410349126405 6.62931318 179.98931685 C 10 9 8 2.410288050201 6.62775300 179.96981560 C 27 9 26 2.410334668392 3.30672556 179.98650058 C 28 8 29 2.410382049107 173.31046853 0.00000000 C 8 7 6 2.410352805926 6.65235662 180.02695609 C 7 6 5 2.410461154510 10.00999467 180.00698335 C 50 7 29 2.410338601096 173.35818843 0.00000000 C 31 5 32 2.410340034809 173.27824198 0.00000000 C 5 4 3 2.410223828430 6.70016364 179.99848697 C 4 3 2 2.410360921089 6.70914504 179.98121572 --------------------- BASIS SET INFORMATION --------------------- There are 1 groups of distinct atoms Group 1 Type C : 11s6p1d contracted to 5s3p1d pattern {62111/411/1} 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 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 1 groups of distinct atoms Group 1 Type C : 8s3p3d contracted to 6s3p3d pattern {311111/111/111} 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 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28C basis set group => 1 Atom 29C basis set group => 1 Atom 30C basis set group => 1 Atom 31C basis set group => 1 Atom 32C basis set group => 1 Atom 33C basis set group => 1 Atom 34C basis set group => 1 Atom 35C basis set group => 1 Atom 36C basis set group => 1 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45C basis set group => 1 Atom 46C basis set group => 1 Atom 47C basis set group => 1 Atom 48C basis set group => 1 Atom 49C basis set group => 1 Atom 50C basis set group => 1 Atom 51C basis set group => 1 Atom 52C basis set group => 1 Atom 53C basis set group => 1 ************************************************************ * Program running with 128 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 ... 54 Number of basis functions ... 1026 Number of shells ... 486 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 ... 3.000e-16 Tcut ... 3.000e-16 Tpresel ... 3.000e-16 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 ... 1620 # of shells in Aux-J ... 648 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 = 486 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 3.0e-16 Total number of shell pairs ... 118341 Shell pairs after pre-screening ... 29118 Total number of primitive shell pairs ... 474066 Primitive shell pairs kept ... 71658 la=0 lb=0: 8316 shell pairs la=1 lb=0: 11502 shell pairs la=1 lb=1: 4062 shell pairs la=2 lb=0: 2862 shell pairs la=2 lb=1: 2106 shell pairs la=2 lb=2: 270 shell pairs Checking whether 4 symmetric matrices of dimension 1026 fit in memory :Max Core in MB = 7500.00 MB in use = 38.11 MB left = 7461.89 MB needed = 16.08 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 3316.575207182877 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.675e-11 Time for diagonalization ... 0.143 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 3.961e-06 Time for construction of square roots ... 0.156 sec Total time needed ... 0.316 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 ... 3.0000e-16 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 ... 327336 Total number of batches ... 5130 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 87.4 MB ************************************************************ * Program running with 128 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 .... 1620 General Settings: Integral files IntName .... C51-raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 324 Basis Dimension Dim .... 1026 Nuclear Repulsion ENuc .... 3316.5752071829 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-09 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 .... 3.000e-16 Eh Primitive CutOff TCut .... 3.000e-16 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... All-Criteria Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-14 Eh Max Density Change TolMaxP .... 1.000e-14 RMS Density Change TolRMSP .... 1.000e-14 Orbital Gradient TolG .... 1.000e-09 Orbital Rotation angle TolX .... 1.000e-09 DIIS Error TolErr .... 1.000e-14 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.2 sec) Making the grid ... done ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 324.000113693 EX = -275.417533516 EC = -10.513869997 EX+EC = -285.931403513 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (C51-raman.en.tmp) **** Finished Guess after 11.9 sec Maximum memory used throughout the entire GUESS-calculation: 54.1 MB ************************************************************ * Program running with 128 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 -2055.2018324081282117 0.00e+00 2.61e-02 9.21e-02 8.13e-02 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.030) - skipping pre-diagonalization Will do a full diagonalization 2 -2055.4512448119903638 -2.49e-01 2.74e-02 9.48e-02 5.14e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -2055.5857289878495067 -1.34e-01 2.24e-02 7.92e-02 2.71e-02 0.700 1.6 4 -2055.6642987717768847 -7.86e-02 5.10e-02 1.83e-01 1.67e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -2055.8258822399639030 -1.62e-01 1.62e-03 3.78e-03 2.02e-03 1.9 *** Restarting incremental Fock matrix formation *** 6 -2055.8262237215285495 -3.41e-04 1.16e-03 2.62e-03 3.50e-04 1.7 7 -2055.8262423735686752 -1.87e-05 2.45e-04 5.54e-04 1.33e-04 1.2 8 -2055.8262441369488442 -1.76e-06 9.10e-05 2.25e-04 1.04e-04 1.7 9 -2055.8262427186646164 1.42e-06 1.01e-04 2.55e-04 1.52e-04 1.5 10 -2055.8262448099394533 -2.09e-06 1.50e-05 5.69e-05 8.57e-06 1.3 11 -2055.8262447678835088 4.21e-08 7.91e-06 2.92e-05 2.11e-05 1.3 12 -2055.8262448211426090 -5.33e-08 3.84e-06 1.28e-05 2.94e-06 1.4 13 -2055.8262448169944037 4.15e-09 2.14e-06 8.30e-06 6.45e-06 2.0 14 -2055.8262448219793441 -4.98e-09 1.56e-06 5.69e-06 8.99e-07 1.5 15 -2055.8262448214109099 5.68e-10 9.07e-07 3.42e-06 2.33e-06 1.6 16 -2055.8262448221503291 -7.39e-10 4.71e-07 1.61e-06 3.53e-07 2.1 17 -2055.8262448220866645 6.37e-11 2.96e-07 1.07e-06 8.37e-07 1.7 18 -2055.8262448221548766 -6.82e-11 1.33e-07 5.78e-07 7.00e-08 1.8 19 -2055.8262448221621526 -7.28e-12 7.06e-08 3.77e-07 1.69e-07 2.0 20 -2055.8262448221685190 -6.37e-12 6.14e-08 1.65e-07 3.01e-08 1.8 21 -2055.8262448221648810 3.64e-12 2.83e-08 8.18e-08 7.74e-08 1.9 22 -2055.8262448221603336 4.55e-12 3.54e-08 8.24e-08 9.93e-09 2.0 23 -2055.8262448221776140 -1.73e-11 2.11e-08 5.17e-08 1.03e-08 2.0 24 -2055.8262448221685190 9.09e-12 9.79e-09 2.60e-08 3.61e-09 2.1 25 -2055.8262448221630621 5.46e-12 7.86e-09 1.44e-08 4.44e-09 2.1 *** Restarting incremental Fock matrix formation *** 26 -2055.8262448221621526 9.09e-13 4.61e-09 8.51e-09 1.81e-09 2.3 27 -2055.8262448221685190 -6.37e-12 3.58e-09 7.67e-09 2.34e-09 2.4 28 -2055.8262448221557861 1.27e-11 8.98e-10 1.90e-09 1.34e-09 2.3 29 -2055.8262448221648810 -9.09e-12 7.66e-10 1.51e-09 1.02e-09 2.4 ***Orbital Rotation convergence achieved*** 30 -2055.8262448221485101 1.64e-11 0.00e+00 0.00e+00 9.94e-10 1.1 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** 31 -2055.8262448221485101 0.00e+00 0.00e+00 0.00e+00 9.94e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 31 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C51-raman.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2055.82624482214851 Eh -55941.87615 eV Components: Nuclear Repulsion : 3316.57520718287742 Eh 90248.59954 eV Electronic Energy : -5372.40145200502593 Eh -146190.47569 eV One Electron Energy: -9351.41163605906513 Eh -254464.84736 eV Two Electron Energy: 3979.01018405403875 Eh 108274.37167 eV Virial components: Potential Energy : -4103.16096631791515 Eh -111652.68621 eV Kinetic Energy : 2047.33472149576619 Eh 55710.81005 eV Virial Ratio : 2.00414759894278 DFT components: N(Alpha) : 161.999999545441 electrons N(Beta) : 161.999999545441 electrons N(Total) : 323.999999090881 electrons E(X) : -280.287511838005 Eh E(C) : -10.570924605035 Eh E(XC) : -290.858436443040 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-14 Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last RMS-Density change ... 0.0000e+00 Tolerance : 1.0000e-14 Last DIIS Error ... 2.0156e-03 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9359e-10 Tolerance : 1.0000e-09 Last Orbital Rotation ... 0.0000e+00 Tolerance : 1.0000e-09 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.105117 -274.9742 1 2.0000 -10.105112 -274.9741 2 2.0000 -10.105092 -274.9735 3 2.0000 -10.105091 -274.9735 4 2.0000 -10.105081 -274.9732 5 2.0000 -10.105052 -274.9724 6 2.0000 -10.105051 -274.9724 7 2.0000 -10.104996 -274.9709 8 2.0000 -10.104996 -274.9709 9 2.0000 -10.104926 -274.9690 10 2.0000 -10.104925 -274.9690 11 2.0000 -10.104841 -274.9667 12 2.0000 -10.104840 -274.9667 13 2.0000 -10.104743 -274.9640 14 2.0000 -10.104742 -274.9640 15 2.0000 -10.104634 -274.9611 16 2.0000 -10.104632 -274.9610 17 2.0000 -10.104514 -274.9578 18 2.0000 -10.104513 -274.9578 19 2.0000 -10.104387 -274.9543 20 2.0000 -10.104386 -274.9543 21 2.0000 -10.104254 -274.9507 22 2.0000 -10.104252 -274.9507 23 2.0000 -10.104115 -274.9470 24 2.0000 -10.104114 -274.9469 25 2.0000 -10.103977 -274.9432 26 2.0000 -10.103970 -274.9430 27 2.0000 -10.103835 -274.9393 28 2.0000 -10.103828 -274.9391 29 2.0000 -10.103692 -274.9354 30 2.0000 -10.103690 -274.9354 31 2.0000 -10.103554 -274.9317 32 2.0000 -10.103552 -274.9316 33 2.0000 -10.103419 -274.9280 34 2.0000 -10.103418 -274.9280 35 2.0000 -10.103291 -274.9245 36 2.0000 -10.103290 -274.9245 37 2.0000 -10.103172 -274.9213 38 2.0000 -10.103170 -274.9212 39 2.0000 -10.103063 -274.9183 40 2.0000 -10.103063 -274.9183 41 2.0000 -10.102969 -274.9158 42 2.0000 -10.102968 -274.9157 43 2.0000 -10.102889 -274.9136 44 2.0000 -10.102888 -274.9135 45 2.0000 -10.102822 -274.9118 46 2.0000 -10.102822 -274.9118 47 2.0000 -10.102772 -274.9104 48 2.0000 -10.102770 -274.9103 49 2.0000 -10.102735 -274.9094 50 2.0000 -10.102734 -274.9094 51 2.0000 -10.102714 -274.9088 52 2.0000 -10.102710 -274.9087 53 2.0000 -10.102705 -274.9086 54 2.0000 -0.837904 -22.8005 55 2.0000 -0.837201 -22.7814 56 2.0000 -0.837185 -22.7810 57 2.0000 -0.835036 -22.7225 58 2.0000 -0.835034 -22.7224 59 2.0000 -0.831452 -22.6250 60 2.0000 -0.831449 -22.6249 61 2.0000 -0.826461 -22.4891 62 2.0000 -0.826459 -22.4891 63 2.0000 -0.820092 -22.3158 64 2.0000 -0.820090 -22.3158 65 2.0000 -0.812381 -22.1060 66 2.0000 -0.812381 -22.1060 67 2.0000 -0.803376 -21.8610 68 2.0000 -0.803375 -21.8609 69 2.0000 -0.793132 -21.5822 70 2.0000 -0.793128 -21.5821 71 2.0000 -0.781713 -21.2715 72 2.0000 -0.781707 -21.2713 73 2.0000 -0.769193 -20.9308 74 2.0000 -0.769190 -20.9307 75 2.0000 -0.755666 -20.5627 76 2.0000 -0.755659 -20.5625 77 2.0000 -0.741226 -20.1698 78 2.0000 -0.741222 -20.1697 79 2.0000 -0.725996 -19.7554 80 2.0000 -0.725989 -19.7552 81 2.0000 -0.710109 -19.3230 82 2.0000 -0.710092 -19.3226 83 2.0000 -0.693703 -18.8766 84 2.0000 -0.693696 -18.8764 85 2.0000 -0.676967 -18.4212 86 2.0000 -0.676962 -18.4211 87 2.0000 -0.660097 -17.9622 88 2.0000 -0.660092 -17.9620 89 2.0000 -0.643319 -17.5056 90 2.0000 -0.643318 -17.5056 91 2.0000 -0.626898 -17.0588 92 2.0000 -0.626892 -17.0586 93 2.0000 -0.611119 -16.6294 94 2.0000 -0.611117 -16.6293 95 2.0000 -0.596316 -16.2266 96 2.0000 -0.596315 -16.2266 97 2.0000 -0.582847 -15.8601 98 2.0000 -0.582846 -15.8601 99 2.0000 -0.571092 -15.5402 100 2.0000 -0.571091 -15.5402 101 2.0000 -0.561435 -15.2774 102 2.0000 -0.561432 -15.2774 103 2.0000 -0.554229 -15.0813 104 2.0000 -0.554228 -15.0813 105 2.0000 -0.549775 -14.9601 106 2.0000 -0.549769 -14.9600 107 2.0000 -0.548263 -14.9190 108 2.0000 -0.403545 -10.9810 109 2.0000 -0.403473 -10.9791 110 2.0000 -0.402387 -10.9495 111 2.0000 -0.402377 -10.9492 112 2.0000 -0.402318 -10.9476 113 2.0000 -0.402309 -10.9474 114 2.0000 -0.398890 -10.8544 115 2.0000 -0.398888 -10.8543 116 2.0000 -0.398835 -10.8528 117 2.0000 -0.398833 -10.8528 118 2.0000 -0.393068 -10.6959 119 2.0000 -0.393067 -10.6959 120 2.0000 -0.393035 -10.6950 121 2.0000 -0.393034 -10.6950 122 2.0000 -0.384916 -10.4741 123 2.0000 -0.384916 -10.4741 124 2.0000 -0.384915 -10.4741 125 2.0000 -0.384914 -10.4741 126 2.0000 -0.374476 -10.1900 127 2.0000 -0.374475 -10.1900 128 2.0000 -0.374435 -10.1889 129 2.0000 -0.374434 -10.1889 130 2.0000 -0.361721 -9.8429 131 2.0000 -0.361719 -9.8429 132 2.0000 -0.361630 -9.8404 133 2.0000 -0.361629 -9.8404 134 2.0000 -0.346654 -9.4329 135 2.0000 -0.346654 -9.4329 136 2.0000 -0.346506 -9.4289 137 2.0000 -0.346505 -9.4289 138 2.0000 -0.329292 -8.9605 139 2.0000 -0.329286 -8.9603 140 2.0000 -0.329081 -8.9547 141 2.0000 -0.329074 -8.9546 142 2.0000 -0.309642 -8.4258 143 2.0000 -0.309637 -8.4256 144 2.0000 -0.309367 -8.4183 145 2.0000 -0.309359 -8.4181 146 2.0000 -0.287727 -7.8295 147 2.0000 -0.287726 -7.8294 148 2.0000 -0.287390 -7.8203 149 2.0000 -0.287389 -7.8202 150 2.0000 -0.263579 -7.1724 151 2.0000 -0.263576 -7.1723 152 2.0000 -0.263196 -7.1619 153 2.0000 -0.263188 -7.1617 154 2.0000 -0.237231 -6.4554 155 2.0000 -0.237226 -6.4553 156 2.0000 -0.236822 -6.4443 157 2.0000 -0.236818 -6.4441 158 2.0000 -0.208730 -5.6798 159 2.0000 -0.208715 -5.6794 160 2.0000 -0.208343 -5.6693 161 2.0000 -0.208331 -5.6690 162 0.0000 -0.178124 -4.8470 163 0.0000 -0.178108 -4.8466 164 0.0000 -0.177845 -4.8394 165 0.0000 -0.177812 -4.8385 166 0.0000 -0.145485 -3.9588 167 0.0000 -0.145479 -3.9587 168 0.0000 -0.145420 -3.9571 169 0.0000 -0.145403 -3.9566 170 0.0000 -0.111258 -3.0275 171 0.0000 -0.111237 -3.0269 172 0.0000 -0.110916 -3.0182 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.001268 1 C : 0.000657 2 C : -0.000711 3 C : 0.001030 4 C : -0.000505 5 C : -0.000687 6 C : -0.000865 7 C : 0.000891 8 C : -0.001083 9 C : -0.000128 10 C : 0.000022 11 C : 0.000786 12 C : -0.000408 13 C : -0.000812 14 C : -0.001238 15 C : 0.001072 16 C : 0.000913 17 C : 0.001130 18 C : -0.000949 19 C : 0.001265 20 C : 0.001036 21 C : -0.000049 22 C : -0.000813 23 C : 0.000300 24 C : 0.000375 25 C : 0.000821 26 C : -0.000948 27 C : -0.000864 28 C : 0.000845 29 C : 0.000819 30 C : 0.000034 31 C : -0.000925 32 C : 0.000872 33 C : -0.000497 34 C : 0.000529 35 C : -0.000977 36 C : 0.001080 37 C : -0.000955 38 C : -0.001267 39 C : 0.001291 40 C : -0.001100 41 C : 0.000496 42 C : 0.000706 43 C : -0.000618 44 C : -0.000331 45 C : -0.000369 46 C : 0.001100 47 C : 0.000895 48 C : -0.000965 49 C : 0.000880 50 C : -0.000830 51 C : 0.000397 52 C : 0.000842 53 C : -0.000928 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.415827 s : 3.415827 pz : 0.985625 p : 2.543763 px : 0.572820 py : 0.985318 dz2 : 0.003279 d : 0.041678 dxz : 0.014218 dyz : 0.000063 dx2y2 : 0.009884 dxy : 0.014233 1 C s : 3.414386 s : 3.414386 pz : 0.985755 p : 2.543274 px : 0.611307 py : 0.946212 dz2 : 0.003279 d : 0.041683 dxz : 0.012883 dyz : 0.001399 dx2y2 : 0.011379 dxy : 0.012743 2 C s : 3.414623 s : 3.414623 pz : 0.985674 p : 2.544410 px : 0.728633 py : 0.830103 dz2 : 0.003279 d : 0.041678 dxz : 0.008889 dyz : 0.005393 dx2y2 : 0.013985 dxy : 0.010132 3 C s : 3.412613 s : 3.412613 pz : 0.985785 p : 2.544674 px : 0.869563 py : 0.689326 dz2 : 0.003279 d : 0.041682 dxz : 0.004042 dyz : 0.010241 dx2y2 : 0.013418 dxy : 0.010703 4 C s : 3.413970 s : 3.413970 pz : 0.985682 p : 2.544855 px : 0.968180 py : 0.590993 dz2 : 0.003279 d : 0.041680 dxz : 0.000651 dyz : 0.013632 dx2y2 : 0.010579 dxy : 0.013540 5 C s : 3.414429 s : 3.414429 pz : 0.985673 p : 2.544578 px : 0.977199 py : 0.581707 dz2 : 0.003279 d : 0.041679 dxz : 0.000341 dyz : 0.013941 dx2y2 : 0.010219 dxy : 0.013900 6 C s : 3.415070 s : 3.415070 pz : 0.985671 p : 2.544117 px : 0.850114 py : 0.708332 dz2 : 0.003279 d : 0.041677 dxz : 0.004708 dyz : 0.009573 dx2y2 : 0.013735 dxy : 0.010382 7 C s : 3.414223 s : 3.414223 pz : 0.985775 p : 2.543205 px : 0.708708 py : 0.848722 dz2 : 0.003279 d : 0.041681 dxz : 0.009540 dyz : 0.004741 dx2y2 : 0.013753 dxy : 0.010368 8 C s : 3.414473 s : 3.414473 pz : 0.985639 p : 2.544934 px : 0.573985 py : 0.985310 dz2 : 0.003279 d : 0.041676 dxz : 0.014216 dyz : 0.000065 dx2y2 : 0.009884 dxy : 0.014233 9 C s : 3.414491 s : 3.414491 pz : 0.985699 p : 2.543956 px : 0.612674 py : 0.945583 dz2 : 0.003279 d : 0.041681 dxz : 0.012855 dyz : 0.001427 dx2y2 : 0.011406 dxy : 0.012715 10 C s : 3.414732 s : 3.414732 pz : 0.985726 p : 2.543565 px : 0.729223 py : 0.828616 dz2 : 0.003279 d : 0.041680 dxz : 0.008847 dyz : 0.005435 dx2y2 : 0.014000 dxy : 0.010120 11 C s : 3.413911 s : 3.413911 pz : 0.985767 p : 2.543620 px : 0.869214 py : 0.688639 dz2 : 0.003279 d : 0.041684 dxz : 0.004045 dyz : 0.010238 dx2y2 : 0.013419 dxy : 0.010702 12 C s : 3.414245 s : 3.414245 pz : 0.985693 p : 2.544482 px : 0.967666 py : 0.591122 dz2 : 0.003279 d : 0.041681 dxz : 0.000669 dyz : 0.013614 dx2y2 : 0.010599 dxy : 0.013521 13 C s : 3.414051 s : 3.414051 pz : 0.985661 p : 2.545083 px : 0.977542 py : 0.581881 dz2 : 0.003279 d : 0.041677 dxz : 0.000330 dyz : 0.013952 dx2y2 : 0.010204 dxy : 0.013912 14 C s : 3.414259 s : 3.414259 pz : 0.985639 p : 2.545304 px : 0.850017 py : 0.709649 dz2 : 0.003278 d : 0.041674 dxz : 0.004727 dyz : 0.009555 dx2y2 : 0.013741 dxy : 0.010374 15 C s : 3.413988 s : 3.413988 pz : 0.985793 p : 2.543258 px : 0.707411 py : 0.850054 dz2 : 0.003279 d : 0.041681 dxz : 0.009588 dyz : 0.004693 dx2y2 : 0.013733 dxy : 0.010389 16 C s : 3.413659 s : 3.413659 pz : 0.985768 p : 2.543747 px : 0.628463 py : 0.929516 dz2 : 0.003279 d : 0.041681 dxz : 0.012306 dyz : 0.001974 dx2y2 : 0.011926 dxy : 0.012196 17 C s : 3.414706 s : 3.414706 pz : 0.985795 p : 2.542481 px : 0.574003 py : 0.982683 dz2 : 0.003280 d : 0.041683 dxz : 0.014134 dyz : 0.000146 dx2y2 : 0.009988 dxy : 0.014134 18 C s : 3.415733 s : 3.415733 pz : 0.985660 p : 2.543538 px : 0.599897 py : 0.957982 dz2 : 0.003279 d : 0.041678 dxz : 0.013284 dyz : 0.000998 dx2y2 : 0.010960 dxy : 0.013157 19 C s : 3.412993 s : 3.412993 pz : 0.985806 p : 2.544063 px : 0.802503 py : 0.755754 dz2 : 0.003279 d : 0.041680 dxz : 0.006340 dyz : 0.007940 dx2y2 : 0.014199 dxy : 0.009921 20 C s : 3.412537 s : 3.412537 pz : 0.985794 p : 2.544749 px : 0.958655 py : 0.600301 dz2 : 0.003279 d : 0.041678 dxz : 0.000976 dyz : 0.013305 dx2y2 : 0.010936 dxy : 0.013182 21 C s : 3.413776 s : 3.413776 pz : 0.985708 p : 2.544595 px : 0.982086 py : 0.576802 dz2 : 0.003279 d : 0.041678 dxz : 0.000173 dyz : 0.014108 dx2y2 : 0.010017 dxy : 0.014101 22 C s : 3.414586 s : 3.414586 pz : 0.985659 p : 2.544549 px : 0.909905 py : 0.648985 dz2 : 0.003279 d : 0.041678 dxz : 0.002657 dyz : 0.011624 dx2y2 : 0.012498 dxy : 0.011620 23 C s : 3.414520 s : 3.414520 pz : 0.985729 p : 2.543499 px : 0.776489 py : 0.781282 dz2 : 0.003279 d : 0.041681 dxz : 0.007224 dyz : 0.007057 dx2y2 : 0.014253 dxy : 0.009867 24 C s : 3.414695 s : 3.414695 pz : 0.985751 p : 2.543251 px : 0.644606 py : 0.912894 dz2 : 0.003279 d : 0.041679 dxz : 0.011739 dyz : 0.002541 dx2y2 : 0.012409 dxy : 0.011711 25 C s : 3.414051 s : 3.414051 pz : 0.985773 p : 2.543448 px : 0.575087 py : 0.982587 dz2 : 0.003279 d : 0.041680 dxz : 0.014129 dyz : 0.000151 dx2y2 : 0.009993 dxy : 0.014127 26 C s : 3.415087 s : 3.415087 pz : 0.985666 p : 2.544184 px : 0.600961 py : 0.957557 dz2 : 0.003279 d : 0.041677 dxz : 0.013267 dyz : 0.001015 dx2y2 : 0.010978 dxy : 0.013139 27 C s : 3.414893 s : 3.414893 pz : 0.985669 p : 2.544295 px : 0.666773 py : 0.891852 dz2 : 0.003279 d : 0.041677 dxz : 0.011008 dyz : 0.003273 dx2y2 : 0.012947 dxy : 0.011170 28 C s : 3.413922 s : 3.413922 pz : 0.985770 p : 2.543552 px : 0.803294 py : 0.754489 dz2 : 0.003279 d : 0.041681 dxz : 0.006304 dyz : 0.007977 dx2y2 : 0.014193 dxy : 0.009927 29 C s : 3.413319 s : 3.413319 pz : 0.985773 p : 2.544184 px : 0.958230 py : 0.600181 dz2 : 0.003279 d : 0.041679 dxz : 0.000991 dyz : 0.013290 dx2y2 : 0.010953 dxy : 0.013166 30 C s : 3.413555 s : 3.413555 pz : 0.985718 p : 2.544732 px : 0.982321 py : 0.576693 dz2 : 0.003279 d : 0.041679 dxz : 0.000164 dyz : 0.014117 dx2y2 : 0.010006 dxy : 0.014113 31 C s : 3.413825 s : 3.413825 pz : 0.985648 p : 2.545423 px : 0.910561 py : 0.649214 dz2 : 0.003278 d : 0.041676 dxz : 0.002641 dyz : 0.011641 dx2y2 : 0.012483 dxy : 0.011633 32 C s : 3.413465 s : 3.413465 pz : 0.985772 p : 2.543982 px : 0.775906 py : 0.782305 dz2 : 0.003279 d : 0.041681 dxz : 0.007254 dyz : 0.007027 dx2y2 : 0.014253 dxy : 0.009867 33 C s : 3.415376 s : 3.415376 pz : 0.985687 p : 2.543444 px : 0.643723 py : 0.914033 dz2 : 0.003279 d : 0.041678 dxz : 0.011778 dyz : 0.002503 dx2y2 : 0.012377 dxy : 0.011741 34 C s : 3.414195 s : 3.414195 pz : 0.985752 p : 2.543593 px : 0.683238 py : 0.874603 dz2 : 0.003279 d : 0.041683 dxz : 0.010426 dyz : 0.003856 dx2y2 : 0.013314 dxy : 0.010808 35 C s : 3.415917 s : 3.415917 pz : 0.985652 p : 2.543379 px : 0.588115 py : 0.969612 dz2 : 0.003279 d : 0.041680 dxz : 0.013683 dyz : 0.000600 dx2y2 : 0.010521 dxy : 0.013598 36 C s : 3.414483 s : 3.414483 pz : 0.985788 p : 2.542754 px : 0.580222 py : 0.976744 dz2 : 0.003279 d : 0.041683 dxz : 0.013931 dyz : 0.000350 dx2y2 : 0.010233 dxy : 0.013890 37 C s : 3.415181 s : 3.415181 pz : 0.985657 p : 2.544098 px : 0.665476 py : 0.892965 dz2 : 0.003279 d : 0.041676 dxz : 0.011050 dyz : 0.003231 dx2y2 : 0.012918 dxy : 0.011198 38 C s : 3.415150 s : 3.415150 pz : 0.985638 p : 2.544441 px : 0.754703 py : 0.804100 dz2 : 0.003279 d : 0.041675 dxz : 0.007991 dyz : 0.006290 dx2y2 : 0.014186 dxy : 0.009929 39 C s : 3.412364 s : 3.412364 pz : 0.985803 p : 2.544666 px : 0.892901 py : 0.665962 dz2 : 0.003279 d : 0.041678 dxz : 0.003239 dyz : 0.011042 dx2y2 : 0.012925 dxy : 0.011194 40 C s : 3.413861 s : 3.413861 pz : 0.985648 p : 2.545566 px : 0.930105 py : 0.629813 dz2 : 0.003278 d : 0.041673 dxz : 0.001966 dyz : 0.012315 dx2y2 : 0.011913 dxy : 0.012201 41 C s : 3.413622 s : 3.413622 pz : 0.985761 p : 2.544202 px : 0.985351 py : 0.573091 dz2 : 0.003279 d : 0.041679 dxz : 0.000057 dyz : 0.014224 dx2y2 : 0.009875 dxy : 0.014244 42 C s : 3.414045 s : 3.414045 pz : 0.985772 p : 2.543569 px : 0.943020 py : 0.614778 dz2 : 0.003279 d : 0.041680 dxz : 0.001510 dyz : 0.012772 dx2y2 : 0.011486 dxy : 0.012633 43 C s : 3.415032 s : 3.415032 pz : 0.985685 p : 2.543906 px : 0.824171 py : 0.734049 dz2 : 0.003279 d : 0.041679 dxz : 0.005593 dyz : 0.008688 dx2y2 : 0.014043 dxy : 0.010075 44 C s : 3.414907 s : 3.414907 pz : 0.985689 p : 2.543742 px : 0.684617 py : 0.873435 dz2 : 0.003279 d : 0.041682 dxz : 0.010381 dyz : 0.003901 dx2y2 : 0.013338 dxy : 0.010783 45 C s : 3.415036 s : 3.415036 pz : 0.985698 p : 2.543652 px : 0.588759 py : 0.969194 dz2 : 0.003279 d : 0.041681 dxz : 0.013668 dyz : 0.000614 dx2y2 : 0.010536 dxy : 0.013583 46 C s : 3.413628 s : 3.413628 pz : 0.985789 p : 2.543592 px : 0.581193 py : 0.976609 dz2 : 0.003279 d : 0.041681 dxz : 0.013925 dyz : 0.000356 dx2y2 : 0.010239 dxy : 0.013882 47 C s : 3.413248 s : 3.413248 pz : 0.985764 p : 2.544177 px : 0.629641 py : 0.928772 dz2 : 0.003279 d : 0.041680 dxz : 0.012276 dyz : 0.002005 dx2y2 : 0.011952 dxy : 0.012168 48 C s : 3.415308 s : 3.415308 pz : 0.985662 p : 2.543980 px : 0.755683 py : 0.802634 dz2 : 0.003279 d : 0.041677 dxz : 0.007945 dyz : 0.006336 dx2y2 : 0.014194 dxy : 0.009923 49 C s : 3.413593 s : 3.413593 pz : 0.985768 p : 2.543847 px : 0.892731 py : 0.665348 dz2 : 0.003279 d : 0.041680 dxz : 0.003238 dyz : 0.011043 dx2y2 : 0.012925 dxy : 0.011194 50 C s : 3.414425 s : 3.414425 pz : 0.985669 p : 2.544729 px : 0.929674 py : 0.629385 dz2 : 0.003279 d : 0.041676 dxz : 0.001976 dyz : 0.012305 dx2y2 : 0.011925 dxy : 0.012192 51 C s : 3.413923 s : 3.413923 pz : 0.985749 p : 2.544001 px : 0.985296 py : 0.572956 dz2 : 0.003279 d : 0.041679 dxz : 0.000060 dyz : 0.014222 dx2y2 : 0.009878 dxy : 0.014240 52 C s : 3.413460 s : 3.413460 pz : 0.985788 p : 2.544017 px : 0.943631 py : 0.614599 dz2 : 0.003279 d : 0.041680 dxz : 0.001489 dyz : 0.012794 dx2y2 : 0.011465 dxy : 0.012655 53 C s : 3.414454 s : 3.414454 pz : 0.985664 p : 2.544797 px : 0.824081 py : 0.735052 dz2 : 0.003279 d : 0.041676 dxz : 0.005609 dyz : 0.008673 dx2y2 : 0.014046 dxy : 0.010070 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.000085 1 C : 0.000029 2 C : -0.000044 3 C : 0.000054 4 C : -0.000030 5 C : -0.000035 6 C : -0.000046 7 C : 0.000047 8 C : -0.000062 9 C : -0.000014 10 C : -0.000004 11 C : 0.000028 12 C : -0.000020 13 C : -0.000045 14 C : -0.000065 15 C : 0.000063 16 C : 0.000048 17 C : 0.000066 18 C : -0.000062 19 C : 0.000075 20 C : 0.000067 21 C : -0.000002 22 C : -0.000035 23 C : 0.000011 24 C : 0.000021 25 C : 0.000052 26 C : -0.000048 27 C : -0.000049 28 C : 0.000040 29 C : 0.000043 30 C : 0.000010 31 C : -0.000041 32 C : 0.000054 33 C : -0.000030 34 C : 0.000028 35 C : -0.000069 36 C : 0.000057 37 C : -0.000062 38 C : -0.000073 39 C : 0.000077 40 C : -0.000052 41 C : 0.000041 42 C : 0.000038 43 C : -0.000026 44 C : -0.000023 45 C : -0.000025 46 C : 0.000059 47 C : 0.000044 48 C : -0.000055 49 C : 0.000042 50 C : -0.000039 51 C : 0.000028 52 C : 0.000059 53 C : -0.000039 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871158 s : 2.871158 pz : 0.973526 p : 3.051690 px : 1.104777 py : 0.973386 dz2 : 0.006042 d : 0.077237 dxz : 0.026350 dyz : 0.000095 dx2y2 : 0.018094 dxy : 0.026657 1 C s : 2.871156 s : 2.871156 pz : 0.973564 p : 3.051567 px : 1.092378 py : 0.985624 dz2 : 0.006041 d : 0.077248 dxz : 0.023874 dyz : 0.002573 dx2y2 : 0.021036 dxy : 0.023724 2 C s : 2.871156 s : 2.871156 pz : 0.973539 p : 3.051642 px : 1.055290 py : 1.022814 dz2 : 0.006042 d : 0.077245 dxz : 0.016466 dyz : 0.009981 dx2y2 : 0.026172 dxy : 0.018585 3 C s : 2.871156 s : 2.871156 pz : 0.973567 p : 3.051532 px : 1.010151 py : 1.067814 dz2 : 0.006042 d : 0.077259 dxz : 0.007476 dyz : 0.018974 dx2y2 : 0.025056 dxy : 0.019712 4 C s : 2.871151 s : 2.871151 pz : 0.973544 p : 3.051623 px : 0.978723 py : 1.099356 dz2 : 0.006042 d : 0.077255 dxz : 0.001185 dyz : 0.025264 dx2y2 : 0.019460 dxy : 0.025304 5 C s : 2.871157 s : 2.871157 pz : 0.973547 p : 3.051628 px : 0.975861 py : 1.102220 dz2 : 0.006042 d : 0.077250 dxz : 0.000610 dyz : 0.025837 dx2y2 : 0.018754 dxy : 0.026007 6 C s : 2.871161 s : 2.871161 pz : 0.973546 p : 3.051642 px : 1.016452 py : 1.061644 dz2 : 0.006042 d : 0.077242 dxz : 0.008710 dyz : 0.017735 dx2y2 : 0.025680 dxy : 0.019076 7 C s : 2.871164 s : 2.871164 pz : 0.973569 p : 3.051545 px : 1.061299 py : 1.016678 dz2 : 0.006041 d : 0.077245 dxz : 0.017674 dyz : 0.008772 dx2y2 : 0.025709 dxy : 0.019049 8 C s : 2.871168 s : 2.871168 pz : 0.973536 p : 3.051654 px : 1.104779 py : 0.973338 dz2 : 0.006042 d : 0.077241 dxz : 0.026347 dyz : 0.000096 dx2y2 : 0.018092 dxy : 0.026664 9 C s : 2.871156 s : 2.871156 pz : 0.973550 p : 3.051610 px : 1.092126 py : 0.985934 dz2 : 0.006042 d : 0.077248 dxz : 0.023823 dyz : 0.002624 dx2y2 : 0.021089 dxy : 0.023671 10 C s : 2.871155 s : 2.871155 pz : 0.973553 p : 3.051605 px : 1.054882 py : 1.023170 dz2 : 0.006041 d : 0.077245 dxz : 0.016388 dyz : 0.010059 dx2y2 : 0.026196 dxy : 0.018561 11 C s : 2.871148 s : 2.871148 pz : 0.973556 p : 3.051570 px : 1.010216 py : 1.067798 dz2 : 0.006042 d : 0.077254 dxz : 0.007481 dyz : 0.018969 dx2y2 : 0.025054 dxy : 0.019709 12 C s : 2.871152 s : 2.871152 pz : 0.973552 p : 3.051614 px : 0.978875 py : 1.099188 dz2 : 0.006042 d : 0.077254 dxz : 0.001217 dyz : 0.025231 dx2y2 : 0.019501 dxy : 0.025263 13 C s : 2.871161 s : 2.871161 pz : 0.973541 p : 3.051634 px : 0.975768 py : 1.102326 dz2 : 0.006042 d : 0.077250 dxz : 0.000589 dyz : 0.025858 dx2y2 : 0.018726 dxy : 0.026035 14 C s : 2.871169 s : 2.871169 pz : 0.973538 p : 3.051653 px : 1.016636 py : 1.061479 dz2 : 0.006042 d : 0.077243 dxz : 0.008745 dyz : 0.017700 dx2y2 : 0.025697 dxy : 0.019059 15 C s : 2.871167 s : 2.871167 pz : 0.973578 p : 3.051525 px : 1.061736 py : 1.016211 dz2 : 0.006041 d : 0.077245 dxz : 0.017763 dyz : 0.008682 dx2y2 : 0.025671 dxy : 0.019089 16 C s : 2.871169 s : 2.871169 pz : 0.973569 p : 3.051539 px : 1.087021 py : 0.990950 dz2 : 0.006041 d : 0.077244 dxz : 0.022804 dyz : 0.003640 dx2y2 : 0.022115 dxy : 0.022645 17 C s : 2.871162 s : 2.871162 pz : 0.973572 p : 3.051531 px : 1.104008 py : 0.973951 dz2 : 0.006041 d : 0.077241 dxz : 0.026195 dyz : 0.000249 dx2y2 : 0.018300 dxy : 0.026456 18 C s : 2.871155 s : 2.871155 pz : 0.973536 p : 3.051667 px : 1.096104 py : 0.982027 dz2 : 0.006042 d : 0.077240 dxz : 0.024618 dyz : 0.001828 dx2y2 : 0.020217 dxy : 0.024535 19 C s : 2.871174 s : 2.871174 pz : 0.973579 p : 3.051505 px : 1.031517 py : 1.046408 dz2 : 0.006041 d : 0.077247 dxz : 0.011738 dyz : 0.014706 dx2y2 : 0.026592 dxy : 0.018169 20 C s : 2.871173 s : 2.871173 pz : 0.973577 p : 3.051511 px : 0.981619 py : 1.096315 dz2 : 0.006041 d : 0.077249 dxz : 0.001787 dyz : 0.024658 dx2y2 : 0.020169 dxy : 0.024594 21 C s : 2.871163 s : 2.871163 pz : 0.973547 p : 3.051593 px : 0.974269 py : 1.103777 dz2 : 0.006042 d : 0.077246 dxz : 0.000298 dyz : 0.026148 dx2y2 : 0.018357 dxy : 0.026402 22 C s : 2.871162 s : 2.871162 pz : 0.973547 p : 3.051629 px : 0.997392 py : 1.080691 dz2 : 0.006042 d : 0.077244 dxz : 0.004906 dyz : 0.021539 dx2y2 : 0.023245 dxy : 0.021513 23 C s : 2.871161 s : 2.871161 pz : 0.973556 p : 3.051584 px : 1.039788 py : 1.038240 dz2 : 0.006041 d : 0.077244 dxz : 0.013378 dyz : 0.013068 dx2y2 : 0.026695 dxy : 0.018062 24 C s : 2.871162 s : 2.871162 pz : 0.973559 p : 3.051578 px : 1.081751 py : 0.996268 dz2 : 0.006041 d : 0.077239 dxz : 0.021753 dyz : 0.004692 dx2y2 : 0.023063 dxy : 0.021691 25 C s : 2.871166 s : 2.871166 pz : 0.973564 p : 3.051540 px : 1.103970 py : 0.974006 dz2 : 0.006041 d : 0.077243 dxz : 0.026186 dyz : 0.000258 dx2y2 : 0.018308 dxy : 0.026449 26 C s : 2.871160 s : 2.871160 pz : 0.973546 p : 3.051644 px : 1.095950 py : 0.982148 dz2 : 0.006042 d : 0.077243 dxz : 0.024586 dyz : 0.001859 dx2y2 : 0.020252 dxy : 0.024504 27 C s : 2.871165 s : 2.871165 pz : 0.973543 p : 3.051644 px : 1.074981 py : 1.003121 dz2 : 0.006042 d : 0.077240 dxz : 0.020397 dyz : 0.006048 dx2y2 : 0.024124 dxy : 0.020630 28 C s : 2.871166 s : 2.871166 pz : 0.973565 p : 3.051549 px : 1.031218 py : 1.046766 dz2 : 0.006041 d : 0.077245 dxz : 0.011672 dyz : 0.014773 dx2y2 : 0.026578 dxy : 0.018180 29 C s : 2.871167 s : 2.871167 pz : 0.973565 p : 3.051544 px : 0.981804 py : 1.096174 dz2 : 0.006041 d : 0.077246 dxz : 0.001815 dyz : 0.024630 dx2y2 : 0.020201 dxy : 0.024558 30 C s : 2.871163 s : 2.871163 pz : 0.973554 p : 3.051578 px : 0.974162 py : 1.103862 dz2 : 0.006042 d : 0.077248 dxz : 0.000282 dyz : 0.026164 dx2y2 : 0.018336 dxy : 0.026425 31 C s : 2.871165 s : 2.871165 pz : 0.973541 p : 3.051630 px : 0.997239 py : 1.080850 dz2 : 0.006042 d : 0.077246 dxz : 0.004875 dyz : 0.021570 dx2y2 : 0.023220 dxy : 0.021539 32 C s : 2.871166 s : 2.871166 pz : 0.973572 p : 3.051532 px : 1.040036 py : 1.037925 dz2 : 0.006041 d : 0.077248 dxz : 0.013433 dyz : 0.013013 dx2y2 : 0.026699 dxy : 0.018062 33 C s : 2.871159 s : 2.871159 pz : 0.973542 p : 3.051634 px : 1.082117 py : 0.995975 dz2 : 0.006041 d : 0.077238 dxz : 0.021824 dyz : 0.004621 dx2y2 : 0.023000 dxy : 0.021751 34 C s : 2.871155 s : 2.871155 pz : 0.973564 p : 3.051566 px : 1.069537 py : 1.008465 dz2 : 0.006041 d : 0.077252 dxz : 0.019317 dyz : 0.007131 dx2y2 : 0.024849 dxy : 0.019914 35 C s : 2.871147 s : 2.871147 pz : 0.973530 p : 3.051679 px : 1.099808 py : 0.978341 dz2 : 0.006042 d : 0.077244 dxz : 0.025358 dyz : 0.001090 dx2y2 : 0.019351 dxy : 0.025403 36 C s : 2.871159 s : 2.871159 pz : 0.973570 p : 3.051539 px : 1.102120 py : 0.975848 dz2 : 0.006041 d : 0.077246 dxz : 0.025818 dyz : 0.000628 dx2y2 : 0.018781 dxy : 0.025977 37 C s : 2.871164 s : 2.871164 pz : 0.973535 p : 3.051660 px : 1.075371 py : 1.002755 dz2 : 0.006042 d : 0.077238 dxz : 0.020474 dyz : 0.005970 dx2y2 : 0.024066 dxy : 0.020685 38 C s : 2.871166 s : 2.871166 pz : 0.973536 p : 3.051668 px : 1.046961 py : 1.031172 dz2 : 0.006042 d : 0.077239 dxz : 0.014799 dyz : 0.011645 dx2y2 : 0.026570 dxy : 0.018183 39 C s : 2.871176 s : 2.871176 pz : 0.973579 p : 3.051498 px : 1.002659 py : 1.075261 dz2 : 0.006041 d : 0.077249 dxz : 0.005985 dyz : 0.020460 dx2y2 : 0.024087 dxy : 0.020676 40 C s : 2.871174 s : 2.871174 pz : 0.973541 p : 3.051635 px : 0.990969 py : 1.087124 dz2 : 0.006042 d : 0.077243 dxz : 0.003623 dyz : 0.022822 dx2y2 : 0.022094 dxy : 0.022663 41 C s : 2.871166 s : 2.871166 pz : 0.973568 p : 3.051546 px : 0.973125 py : 1.104852 dz2 : 0.006041 d : 0.077248 dxz : 0.000084 dyz : 0.026362 dx2y2 : 0.018079 dxy : 0.026682 42 C s : 2.871157 s : 2.871157 pz : 0.973561 p : 3.051557 px : 0.986648 py : 1.091348 dz2 : 0.006041 d : 0.077248 dxz : 0.002778 dyz : 0.023670 dx2y2 : 0.021254 dxy : 0.023505 43 C s : 2.871156 s : 2.871156 pz : 0.973549 p : 3.051625 px : 1.024663 py : 1.053414 dz2 : 0.006042 d : 0.077244 dxz : 0.010352 dyz : 0.016094 dx2y2 : 0.026286 dxy : 0.018471 44 C s : 2.871153 s : 2.871153 pz : 0.973548 p : 3.051622 px : 1.069139 py : 1.008935 dz2 : 0.006042 d : 0.077248 dxz : 0.019234 dyz : 0.007213 dx2y2 : 0.024897 dxy : 0.019863 45 C s : 2.871151 s : 2.871151 pz : 0.973547 p : 3.051627 px : 1.099680 py : 0.978400 dz2 : 0.006042 d : 0.077248 dxz : 0.025332 dyz : 0.001116 dx2y2 : 0.019384 dxy : 0.025374 46 C s : 2.871163 s : 2.871163 pz : 0.973567 p : 3.051530 px : 1.102075 py : 0.975889 dz2 : 0.006041 d : 0.077248 dxz : 0.025808 dyz : 0.000638 dx2y2 : 0.018792 dxy : 0.025968 47 C s : 2.871171 s : 2.871171 pz : 0.973563 p : 3.051541 px : 1.086742 py : 0.991235 dz2 : 0.006041 d : 0.077245 dxz : 0.022749 dyz : 0.003696 dx2y2 : 0.022168 dxy : 0.022591 48 C s : 2.871164 s : 2.871164 pz : 0.973543 p : 3.051652 px : 1.046527 py : 1.031582 dz2 : 0.006042 d : 0.077239 dxz : 0.014715 dyz : 0.011729 dx2y2 : 0.026583 dxy : 0.018171 49 C s : 2.871167 s : 2.871167 pz : 0.973564 p : 3.051545 px : 1.002707 py : 1.075274 dz2 : 0.006041 d : 0.077246 dxz : 0.005984 dyz : 0.020461 dx2y2 : 0.024083 dxy : 0.020676 50 C s : 2.871169 s : 2.871169 pz : 0.973547 p : 3.051628 px : 0.991062 py : 1.087019 dz2 : 0.006042 d : 0.077242 dxz : 0.003643 dyz : 0.022801 dx2y2 : 0.022114 dxy : 0.022642 51 C s : 2.871162 s : 2.871162 pz : 0.973560 p : 3.051563 px : 0.973174 py : 1.104830 dz2 : 0.006041 d : 0.077247 dxz : 0.000088 dyz : 0.026358 dx2y2 : 0.018085 dxy : 0.026674 52 C s : 2.871159 s : 2.871159 pz : 0.973572 p : 3.051529 px : 0.986410 py : 1.091547 dz2 : 0.006041 d : 0.077252 dxz : 0.002739 dyz : 0.023709 dx2y2 : 0.021213 dxy : 0.023550 53 C s : 2.871160 s : 2.871160 pz : 0.973542 p : 3.051634 px : 1.024816 py : 1.053276 dz2 : 0.006042 d : 0.077246 dxz : 0.010382 dyz : 0.016065 dx2y2 : 0.026296 dxy : 0.018462 ***************************** * 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 6.0013 6.0000 -0.0013 3.4280 3.4280 -0.0000 1 C 5.9993 6.0000 0.0007 3.4294 3.4294 -0.0000 2 C 6.0007 6.0000 -0.0007 3.4314 3.4314 -0.0000 3 C 5.9990 6.0000 0.0010 3.4349 3.4349 -0.0000 4 C 6.0005 6.0000 -0.0005 3.4333 3.4333 0.0000 5 C 6.0007 6.0000 -0.0007 3.4322 3.4322 -0.0000 6 C 6.0009 6.0000 -0.0009 3.4307 3.4307 -0.0000 7 C 5.9991 6.0000 0.0009 3.4307 3.4307 -0.0000 8 C 6.0011 6.0000 -0.0011 3.4317 3.4317 -0.0000 9 C 6.0001 6.0000 -0.0001 3.4303 3.4303 -0.0000 10 C 6.0000 6.0000 0.0000 3.4300 3.4300 -0.0000 11 C 5.9992 6.0000 0.0008 3.4315 3.4315 -0.0000 12 C 6.0004 6.0000 -0.0004 3.4322 3.4322 -0.0000 13 C 6.0008 6.0000 -0.0008 3.4337 3.4337 0.0000 14 C 6.0012 6.0000 -0.0012 3.4337 3.4337 -0.0000 15 C 5.9989 6.0000 0.0011 3.4311 3.4311 0.0000 16 C 5.9991 6.0000 0.0009 3.4310 3.4310 -0.0000 17 C 5.9989 6.0000 0.0011 3.4286 3.4286 -0.0000 18 C 6.0009 6.0000 -0.0009 3.4289 3.4289 0.0000 19 C 5.9987 6.0000 0.0013 3.4335 3.4335 -0.0000 20 C 5.9990 6.0000 0.0010 3.4355 3.4355 0.0000 21 C 6.0000 6.0000 -0.0000 3.4330 3.4330 -0.0000 22 C 6.0008 6.0000 -0.0008 3.4313 3.4313 -0.0000 23 C 5.9997 6.0000 0.0003 3.4302 3.4302 -0.0000 24 C 5.9996 6.0000 0.0004 3.4301 3.4301 -0.0000 25 C 5.9992 6.0000 0.0008 3.4314 3.4314 0.0000 26 C 6.0009 6.0000 -0.0009 3.4312 3.4312 -0.0000 27 C 6.0009 6.0000 -0.0009 3.4310 3.4310 -0.0000 28 C 5.9992 6.0000 0.0008 3.4310 3.4310 -0.0000 29 C 5.9992 6.0000 0.0008 3.4332 3.4332 -0.0000 30 C 6.0000 6.0000 0.0000 3.4334 3.4334 -0.0000 31 C 6.0009 6.0000 -0.0009 3.4341 3.4341 0.0000 32 C 5.9991 6.0000 0.0009 3.4328 3.4328 -0.0000 33 C 6.0005 6.0000 -0.0005 3.4293 3.4293 -0.0000 34 C 5.9995 6.0000 0.0005 3.4308 3.4308 -0.0000 35 C 6.0010 6.0000 -0.0010 3.4279 3.4279 -0.0000 36 C 5.9989 6.0000 0.0011 3.4291 3.4291 -0.0000 37 C 6.0010 6.0000 -0.0010 3.4303 3.4303 -0.0000 38 C 6.0013 6.0000 -0.0013 3.4309 3.4309 -0.0000 39 C 5.9987 6.0000 0.0013 3.4356 3.4356 -0.0000 40 C 6.0011 6.0000 -0.0011 3.4349 3.4349 0.0000 41 C 5.9995 6.0000 0.0005 3.4335 3.4335 -0.0000 42 C 5.9993 6.0000 0.0007 3.4320 3.4320 -0.0000 43 C 6.0006 6.0000 -0.0006 3.4303 3.4303 -0.0000 44 C 6.0003 6.0000 -0.0003 3.4298 3.4298 -0.0000 45 C 6.0004 6.0000 -0.0004 3.4301 3.4301 -0.0000 46 C 5.9989 6.0000 0.0011 3.4322 3.4322 -0.0000 47 C 5.9991 6.0000 0.0009 3.4325 3.4325 -0.0000 48 C 6.0010 6.0000 -0.0010 3.4298 3.4298 0.0000 49 C 5.9991 6.0000 0.0009 3.4322 3.4322 -0.0000 50 C 6.0008 6.0000 -0.0008 3.4323 3.4323 -0.0000 51 C 5.9996 6.0000 0.0004 3.4328 3.4328 -0.0000 52 C 5.9992 6.0000 0.0008 3.4339 3.4339 0.0000 53 C 6.0009 6.0000 -0.0009 3.4331 3.4331 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.1068 B( 0-C , 16-C ) : 0.1066 B( 0-C , 17-C ) : 1.7832 B( 0-C , 18-C ) : -0.3002 B( 0-C , 35-C ) : -0.3003 B( 0-C , 36-C ) : 1.7834 B( 1-C , 2-C ) : 0.1065 B( 1-C , 17-C ) : -0.2997 B( 1-C , 33-C ) : 1.7836 B( 1-C , 34-C ) : -0.2996 B( 1-C , 35-C ) : 1.7835 B( 2-C , 3-C ) : 0.1061 B( 2-C , 32-C ) : 1.7846 B( 2-C , 33-C ) : -0.2996 B( 2-C , 34-C ) : 1.7844 B( 2-C , 53-C ) : -0.2993 B( 3-C , 4-C ) : 0.1061 B( 3-C , 31-C ) : 1.7858 B( 3-C , 32-C ) : -0.2988 B( 3-C , 52-C ) : -0.2983 B( 3-C , 53-C ) : 1.7854 B( 4-C , 5-C ) : 0.1061 B( 4-C , 30-C ) : 1.7853 B( 4-C , 31-C ) : -0.2994 B( 4-C , 51-C ) : -0.2988 B( 4-C , 52-C ) : 1.7851 B( 5-C , 29-C ) : 1.7849 B( 5-C , 30-C ) : -0.2993 B( 5-C , 49-C ) : 0.1062 B( 5-C , 50-C ) : -0.2992 B( 5-C , 51-C ) : 1.7847 B( 6-C , 7-C ) : 0.1064 B( 6-C , 28-C ) : 1.7841 B( 6-C , 29-C ) : 0.1061 B( 6-C , 48-C ) : -0.2995 B( 6-C , 49-C ) : 1.7844 B( 6-C , 50-C ) : -0.2994 B( 7-C , 26-C ) : 0.1061 B( 7-C , 27-C ) : 1.7840 B( 7-C , 28-C ) : -0.2991 B( 7-C , 47-C ) : -0.2990 B( 7-C , 48-C ) : 1.7838 B( 8-C , 9-C ) : 0.1066 B( 8-C , 25-C ) : 1.7847 B( 8-C , 26-C ) : -0.2996 B( 8-C , 45-C ) : -0.2997 B( 8-C , 46-C ) : 1.7847 B( 8-C , 47-C ) : 0.1064 B( 9-C , 10-C ) : 0.1065 B( 9-C , 24-C ) : 1.7839 B( 9-C , 25-C ) : -0.2995 B( 9-C , 44-C ) : -0.2998 B( 9-C , 45-C ) : 1.7841 B( 10-C , 11-C ) : 0.1063 B( 10-C , 23-C ) : 1.7838 B( 10-C , 24-C ) : -0.2995 B( 10-C , 43-C ) : -0.2996 B( 10-C , 44-C ) : 1.7840 B( 11-C , 12-C ) : 0.1063 B( 11-C , 22-C ) : 1.7845 B( 11-C , 23-C ) : -0.2994 B( 11-C , 42-C ) : -0.2989 B( 11-C , 43-C ) : 1.7841 B( 12-C , 13-C ) : 0.1061 B( 12-C , 21-C ) : 1.7850 B( 12-C , 22-C ) : -0.2996 B( 12-C , 41-C ) : -0.2989 B( 12-C , 42-C ) : 1.7845 B( 13-C , 20-C ) : 1.7856 B( 13-C , 21-C ) : -0.2992 B( 13-C , 39-C ) : 0.1059 B( 13-C , 40-C ) : -0.2988 B( 13-C , 41-C ) : 1.7852 B( 14-C , 15-C ) : 0.1062 B( 14-C , 19-C ) : 1.7853 B( 14-C , 20-C ) : 0.1058 B( 14-C , 38-C ) : -0.2992 B( 14-C , 39-C ) : 1.7857 B( 14-C , 40-C ) : -0.2989 B( 15-C , 16-C ) : -0.2991 B( 15-C , 18-C ) : 0.1062 B( 15-C , 19-C ) : -0.2988 B( 15-C , 37-C ) : 1.7839 B( 15-C , 38-C ) : 1.7841 B( 16-C , 18-C ) : 1.7840 B( 16-C , 36-C ) : -0.2996 B( 16-C , 37-C ) : 1.7842 B( 16-C , 38-C ) : 0.1065 B( 17-C , 18-C ) : 0.1065 B( 17-C , 33-C ) : 0.1065 B( 17-C , 35-C ) : 1.7830 B( 17-C , 36-C ) : -0.2994 B( 18-C , 36-C ) : 1.7833 B( 18-C , 37-C ) : -0.2995 B( 19-C , 37-C ) : 0.1063 B( 19-C , 38-C ) : 1.7846 B( 19-C , 39-C ) : -0.2984 B( 19-C , 40-C ) : 0.1060 B( 20-C , 21-C ) : 0.1061 B( 20-C , 39-C ) : -0.2982 B( 20-C , 40-C ) : 1.7859 B( 20-C , 41-C ) : -0.2985 B( 21-C , 22-C ) : 0.1063 B( 21-C , 41-C ) : 1.7850 B( 21-C , 42-C ) : -0.2990 B( 22-C , 23-C ) : 0.1064 B( 22-C , 42-C ) : 1.7845 B( 22-C , 43-C ) : -0.2996 B( 23-C , 24-C ) : 0.1064 B( 23-C , 43-C ) : 1.7840 B( 23-C , 44-C ) : -0.2996 B( 24-C , 25-C ) : 0.1063 B( 24-C , 44-C ) : 1.7837 B( 24-C , 45-C ) : -0.2993 B( 25-C , 26-C ) : 0.1061 B( 25-C , 45-C ) : 1.7839 B( 25-C , 46-C ) : -0.2986 B( 26-C , 27-C ) : -0.2992 B( 26-C , 46-C ) : 1.7843 B( 26-C , 47-C ) : 1.7847 B( 27-C , 28-C ) : 0.1064 B( 27-C , 46-C ) : 0.1062 B( 27-C , 47-C ) : 1.7847 B( 27-C , 48-C ) : -0.2998 B( 28-C , 48-C ) : 1.7839 B( 28-C , 49-C ) : -0.2991 B( 28-C , 50-C ) : 0.1064 B( 29-C , 30-C ) : 0.1063 B( 29-C , 49-C ) : -0.2988 B( 29-C , 50-C ) : 1.7850 B( 29-C , 51-C ) : -0.2989 B( 30-C , 31-C ) : 0.1061 B( 30-C , 51-C ) : 1.7850 B( 30-C , 52-C ) : -0.2987 B( 31-C , 32-C ) : 0.1061 B( 31-C , 52-C ) : 1.7854 B( 31-C , 53-C ) : -0.2989 B( 32-C , 33-C ) : 0.1062 B( 32-C , 34-C ) : -0.2990 B( 32-C , 53-C ) : 1.7850 B( 33-C , 34-C ) : 1.7838 B( 33-C , 35-C ) : -0.2998 B( 34-C , 35-C ) : 0.1065 B( 34-C , 53-C ) : 0.1062 B( 35-C , 36-C ) : 0.1065 B( 36-C , 37-C ) : 0.1064 B( 37-C , 38-C ) : -0.2998 B( 38-C , 39-C ) : 0.1059 B( 39-C , 40-C ) : 1.7859 B( 40-C , 41-C ) : 0.1058 B( 41-C , 42-C ) : 0.1061 B( 42-C , 43-C ) : 0.1061 B( 43-C , 44-C ) : 0.1064 B( 44-C , 45-C ) : 0.1064 B( 45-C , 46-C ) : 0.1061 B( 46-C , 47-C ) : -0.2992 B( 47-C , 48-C ) : 0.1065 B( 48-C , 49-C ) : 0.1063 B( 49-C , 50-C ) : 1.7848 B( 50-C , 51-C ) : 0.1060 B( 51-C , 52-C ) : 0.1059 B( 52-C , 53-C ) : 0.1057 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 7 sec Total time .... 67.565 sec Sum of individual times .... 65.903 sec ( 97.5%) SCF preparation .... 10.763 sec ( 15.9%) Fock matrix formation .... 19.704 sec ( 29.2%) Startup .... 0.890 sec ( 4.5% of F) Split-RI-J .... 6.421 sec ( 32.6% of F) XC integration .... 6.584 sec ( 33.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.454 sec ( 6.9% of XC) Density eval. .... 0.878 sec ( 13.3% of XC) XC-Functional eval. .... 0.226 sec ( 3.4% of XC) XC-Potential eval. .... 0.694 sec ( 10.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 3.583 sec ( 5.3%) Total Energy calculation .... 1.969 sec ( 2.9%) Population analysis .... 0.491 sec ( 0.7%) Orbital Transformation .... 1.201 sec ( 1.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.715 sec ( 5.5%) SOSCF solution .... 24.475 sec ( 36.2%) Finished LeanSCF after 67.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.8 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 -0.020640797 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002811568 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2055.844074050976 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000000694 0.000022061 0.000000015 2 C : 0.000006818 0.000021022 0.000000000 3 C : 0.000013694 0.000017615 -0.000000011 4 C : 0.000019060 0.000011924 -0.000000021 5 C : 0.000021996 0.000004617 -0.000000016 6 C : 0.000022176 -0.000003213 -0.000000007 7 C : 0.000018257 -0.000012769 0.000000004 8 C : 0.000012782 -0.000018176 0.000000020 9 C : 0.000000697 -0.000022306 0.000000015 10 C : -0.000006922 -0.000021101 0.000000000 11 C : -0.000013665 -0.000017466 -0.000000010 12 C : -0.000018858 -0.000011805 -0.000000021 13 C : -0.000021888 -0.000004668 -0.000000016 14 C : -0.000022300 0.000003163 -0.000000008 15 C : -0.000018426 0.000012924 0.000000004 16 C : -0.000012731 0.000018245 0.000000021 17 C : -0.000008175 0.000020614 0.000000025 18 C : 0.000001838 0.000021950 0.000000009 19 C : -0.000005732 0.000021378 0.000000024 20 C : -0.000016710 0.000014916 0.000000010 21 C : -0.000021795 0.000005761 -0.000000006 22 C : -0.000022323 -0.000002091 -0.000000013 23 C : -0.000020155 -0.000009567 -0.000000021 24 C : -0.000015599 -0.000015783 -0.000000015 25 C : -0.000009294 -0.000020127 -0.000000003 26 C : -0.000001889 -0.000022168 0.000000009 27 C : 0.000005828 -0.000021540 0.000000024 28 C : 0.000010617 -0.000019583 0.000000023 29 C : 0.000016621 -0.000014763 0.000000009 30 C : 0.000021620 -0.000005766 -0.000000005 31 C : 0.000022355 0.000002016 -0.000000013 32 C : 0.000020358 0.000009627 -0.000000021 33 C : 0.000015689 0.000015945 -0.000000016 34 C : 0.000009215 0.000020148 -0.000000003 35 C : 0.000011516 0.000019005 -0.000000007 36 C : 0.000004354 0.000021637 0.000000004 37 C : -0.000003222 0.000021832 0.000000021 38 C : -0.000010525 0.000019578 0.000000024 39 C : -0.000014824 0.000016715 0.000000017 40 C : -0.000019841 0.000010687 -0.000000000 41 C : -0.000021002 0.000008296 -0.000000004 42 C : -0.000022447 0.000000528 -0.000000011 43 C : -0.000021135 -0.000007161 -0.000000019 44 C : -0.000017350 -0.000013895 -0.000000019 45 C : -0.000011561 -0.000018928 -0.000000007 46 C : -0.000004441 -0.000021778 0.000000004 47 C : 0.000003278 -0.000022051 0.000000021 48 C : 0.000008284 -0.000020698 0.000000024 49 C : 0.000014806 -0.000016585 0.000000016 50 C : 0.000019642 -0.000010578 0.000000000 51 C : 0.000020795 -0.000008242 -0.000000003 52 C : 0.000022397 -0.000000603 -0.000000010 53 C : 0.000021300 0.000007157 -0.000000019 54 C : 0.000017510 0.000014053 -0.000000019 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 ... 0.0001639198 RMS gradient ... 0.0000128788 MAX gradient ... 0.0000224472 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000010862 0.000074940 0.000000160 2 C : -0.000017402 0.000017560 0.000000731 3 C : 0.000051546 0.000002369 0.000001523 4 C : 0.000026069 -0.000087503 -0.000000054 5 C : 0.000034096 -0.000009580 0.000001233 6 C : 0.000020009 -0.000027467 0.000000543 7 C : -0.000010798 -0.000036662 -0.000000460 8 C : -0.000023138 0.000070929 0.000000365 9 C : -0.000006428 -0.000101990 0.000000258 10 C : 0.000002931 -0.000054395 0.000000766 11 C : -0.000025987 0.000031976 0.000001467 12 C : -0.000008211 0.000094940 -0.000000093 13 C : -0.000034021 0.000013604 0.000001155 14 C : -0.000029603 0.000031264 0.000000481 15 C : -0.000020429 0.000060301 -0.000000445 16 C : 0.000024405 -0.000074149 0.000000376 17 C : -0.000018009 -0.000007162 0.000000164 18 C : -0.000012835 -0.000067336 -0.000001770 19 C : 0.000017261 0.000024401 0.000000227 20 C : -0.000002313 -0.000068325 -0.000001481 21 C : 0.000007820 -0.000076625 -0.000000233 22 C : -0.000019131 -0.000019248 0.000000040 23 C : -0.000011616 -0.000120692 -0.000000425 24 C : 0.000025472 -0.000004258 -0.000001068 25 C : -0.000007151 0.000061738 -0.000000658 26 C : 0.000006906 0.000053069 -0.000001781 27 C : -0.000016179 -0.000028565 0.000000293 28 C : 0.000006804 -0.000042552 -0.000000204 29 C : 0.000016099 0.000058273 -0.000001499 30 C : -0.000002212 0.000078587 -0.000000119 31 C : 0.000024704 0.000017969 0.000000021 32 C : 0.000017420 0.000121636 -0.000000519 33 C : -0.000039291 -0.000012777 -0.000001189 34 C : 0.000032352 -0.000030388 -0.000000628 35 C : -0.000042340 0.000010377 0.000000014 36 C : 0.000014236 0.000019328 -0.000000143 37 C : -0.000011725 -0.000071040 0.000001697 38 C : -0.000003486 0.000040523 -0.000000263 39 C : -0.000001356 0.000062952 0.000001902 40 C : 0.000016758 -0.000049345 -0.000000032 41 C : -0.000019335 0.000078569 -0.000000184 42 C : 0.000053748 -0.000010870 -0.000000298 43 C : 0.000052155 0.000060230 -0.000001050 44 C : -0.000010686 -0.000019534 -0.000000212 45 C : 0.000018225 -0.000046196 -0.000000096 46 C : -0.000005509 0.000013557 -0.000000124 47 C : 0.000009296 0.000078385 0.000001593 48 C : 0.000018813 0.000009104 0.000000112 49 C : -0.000004724 -0.000055166 0.000001769 50 C : -0.000010843 0.000043691 -0.000000045 51 C : 0.000010892 -0.000078222 -0.000000088 52 C : -0.000056413 0.000010400 -0.000000423 53 C : -0.000059919 -0.000064810 -0.000001031 54 C : 0.000012212 0.000024185 -0.000000276 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000001186 -0.0000000430 -0.0000722297 Norm of the Cartesian gradient ... 0.0004484674 RMS gradient ... 0.0000352349 MAX gradient ... 0.0001216363 ------- TIMINGS ------- Total SCF gradient time .... 1.278 sec Densities .... 0.031 sec ( 2.4%) One electron gradient .... 0.078 sec ( 6.1%) RI-J Coulomb gradient .... 0.375 sec ( 29.4%) XC gradient .... 0.676 sec ( 52.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 79.9 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C51-raman.gbw Number of atoms ... 54 Number of basis functions ... 1026 Max core memory ... 7500 MB Electric field perturbation ... YES 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 ... NO ( 162 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 3 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (C51-raman.grid_cpscf.tmp) Recalculating density on grid ... (C51-raman.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C51-raman.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1026 Dimension of the CPSCF-problem ... 139968 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-06 Number of perturbations ... 3 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 9.8229e+03 ( 1.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 3.8443e+00 ( 1.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 4.2197e+00 ( 1.4 sec 0/ 3 done) ITERATION 3: ||err||_max = 1.1628e+00 ( 1.4 sec 0/ 3 done) ITERATION 4: ||err||_max = 4.2545e-01 ( 1.4 sec 0/ 3 done) ITERATION 5: ||err||_max = 1.7240e-01 ( 1.4 sec 0/ 3 done) ITERATION 6: ||err||_max = 4.8636e-02 ( 1.4 sec 0/ 3 done) ITERATION 7: ||err||_max = 4.7242e-02 ( 1.4 sec 0/ 3 done) ITERATION 8: ||err||_max = 2.5975e-02 ( 1.4 sec 0/ 3 done) ITERATION 9: ||err||_max = 4.5455e-03 ( 1.7 sec 0/ 3 done) ITERATION 10: ||err||_max = 1.0212e-03 ( 1.4 sec 0/ 3 done) ITERATION 11: ||err||_max = 5.6801e-04 ( 1.4 sec 0/ 3 done) ITERATION 12: ||err||_max = 3.1390e-04 ( 1.4 sec 0/ 3 done) ITERATION 13: ||err||_max = 6.2085e-05 ( 1.4 sec 0/ 3 done) ITERATION 14: ||err||_max = 2.5813e-05 ( 1.4 sec 0/ 3 done) ITERATION 15: ||err||_max = 2.2898e-05 ( 1.4 sec 1/ 3 done) ITERATION 16: ||err||_max = 9.3121e-06 ( 1.1 sec 1/ 3 done) ITERATION 17: ||err||_max = 4.7836e-06 ( 1.1 sec 1/ 3 done) ITERATION 18: ||err||_max = 1.9248e-06 ( 1.1 sec 3/ 3 done) CP-SCF equations solved in 25.9 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 116.5 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C51-raman.gbw Number of atoms ... 54 Number of basis functions ... 1026 Max core memory ... 7500 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... YES 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 ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -2055.8262448221485101 Eh Basis : AO X Y Z Electronic contribution: 0.000060003 -0.000001406 -0.000000498 Nuclear contribution : -0.000000000 -0.000000000 0.000000000 ----------------------------------------- Total Dipole Moment : 0.000060003 -0.000001406 -0.000000498 ----------------------------------------- Magnitude (a.u.) : 0.000060022 Magnitude (Debye) : 0.000152564 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000434 0.000431 0.000216 Rotational constants in MHz : 12.999137 12.907938 6.476689 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000060 0.000003 -0.000000 x,y,z [Debye]: 0.000152 0.000009 -0.000001 Dipole moment calculation done in 0.1 sec --------------------------------------------------- STATIC POLARIZABILITY TENSOR (Dipole/Dipole) --------------------------------------------------- Method : SCF Type of density : Electron Density Type of derivative : Electric Field (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO The raw cartesian tensor (atomic units): 5830.764655442 -2.882917642 -0.000892168 -2.882917642 5796.196022538 -0.001499620 -0.000892168 -0.001499620 191.468946746 diagonalized tensor: 191.468946746 5795.957245389 5831.003432591 Orientation: 0.000000158 0.082542191 -0.996587571 0.000000268 0.996587571 0.082542191 1.000000000 -0.000000280 0.000000136 Isotropic polarizability : 3939.47654 Polarizability tensor calculation done in 0.2 sec Maximum memory used throughout the entire PROP-calculation: 77.8 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (128-process run) ---------------------------------------------------------------------------- Number of atoms ... 54 Central differences ... used Translation invariance ... used Number of displacements ... 324 - 6 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... on Polarizability calculation ... 1 Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >C51-raman.lastscf Integral program output ... >C51-raman.lastint Gradient program output ... >C51-raman.lastgrad Dipole moment program output ... >C51-raman.lastmom List of participating nodes ... 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Calculating gradient on displaced geometry 259 (of 318) >> << Calculating gradient on displaced geometry 260 (of 318) >> << Calculating gradient on displaced geometry 261 (of 318) >> << Calculating gradient on displaced geometry 262 (of 318) >> << Calculating gradient on displaced geometry 263 (of 318) >> << Calculating gradient on displaced geometry 264 (of 318) >> << Calculating gradient on displaced geometry 265 (of 318) >> << Calculating gradient on displaced geometry 266 (of 318) >> << Calculating gradient on displaced geometry 267 (of 318) >> << Calculating gradient on displaced geometry 268 (of 318) >> << Calculating gradient on displaced geometry 269 (of 318) >> << Calculating gradient on displaced geometry 270 (of 318) >> << Calculating gradient on displaced geometry 271 (of 318) >> << Calculating gradient on displaced geometry 272 (of 318) >> << Calculating gradient on displaced geometry 273 (of 318) >> << Calculating gradient on displaced geometry 274 (of 318) >> << Calculating gradient on displaced geometry 275 (of 318) >> << Calculating gradient on displaced geometry 276 (of 318) >> << Calculating gradient on displaced geometry 277 (of 318) >> << Calculating gradient on displaced geometry 278 (of 318) >> << Calculating gradient on displaced geometry 279 (of 318) >> << Calculating gradient on displaced geometry 280 (of 318) >> << Calculating gradient on displaced geometry 281 (of 318) >> << Calculating gradient on displaced geometry 282 (of 318) >> << Calculating gradient on displaced geometry 283 (of 318) >> << Calculating gradient on displaced geometry 284 (of 318) >> << Calculating gradient on displaced geometry 285 (of 318) >> << Calculating gradient on displaced geometry 286 (of 318) >> << Calculating gradient on displaced geometry 287 (of 318) >> << Calculating gradient on displaced geometry 288 (of 318) >> << Calculating gradient on displaced geometry 289 (of 318) >> << Calculating gradient on displaced geometry 290 (of 318) >> << Calculating gradient on displaced geometry 291 (of 318) >> << Calculating gradient on displaced geometry 292 (of 318) >> << Calculating gradient on displaced geometry 293 (of 318) >> << Calculating gradient on displaced geometry 294 (of 318) >> << Calculating gradient on displaced geometry 295 (of 318) >> << Calculating gradient on displaced geometry 296 (of 318) >> << Calculating gradient on displaced geometry 297 (of 318) >> << Calculating gradient on displaced geometry 298 (of 318) >> << Calculating gradient on displaced geometry 299 (of 318) >> << Calculating gradient on displaced geometry 300 (of 318) >> << Calculating gradient on displaced geometry 301 (of 318) >> << Calculating gradient on displaced geometry 302 (of 318) >> << Calculating gradient on displaced geometry 303 (of 318) >> << Calculating gradient on displaced geometry 304 (of 318) >> << Calculating gradient on displaced geometry 305 (of 318) >> << Calculating gradient on displaced geometry 306 (of 318) >> << Calculating gradient on displaced geometry 307 (of 318) >> << Calculating gradient on displaced geometry 308 (of 318) >> << Calculating gradient on displaced geometry 309 (of 318) >> << Calculating gradient on displaced geometry 310 (of 318) >> << Calculating gradient on displaced geometry 311 (of 318) >> << Calculating gradient on displaced geometry 312 (of 318) >> << Calculating gradient on displaced geometry 313 (of 318) >> << Calculating gradient on displaced geometry 314 (of 318) >> << Calculating gradient on displaced geometry 315 (of 318) >> << Calculating gradient on displaced geometry 316 (of 318) >> << Calculating gradient on displaced geometry 317 (of 318) >> << Calculating gradient on displaced geometry 318 (of 318) >> ----------------------- 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: 6.87 cm**-1 7: 6.91 cm**-1 8: 8.59 cm**-1 9: 8.64 cm**-1 10: 19.29 cm**-1 11: 19.61 cm**-1 12: 21.45 cm**-1 13: 21.58 cm**-1 14: 37.05 cm**-1 15: 37.08 cm**-1 16: 39.15 cm**-1 17: 39.34 cm**-1 18: 59.32 cm**-1 19: 59.43 cm**-1 20: 61.58 cm**-1 21: 61.65 cm**-1 22: 86.00 cm**-1 23: 86.05 cm**-1 24: 88.20 cm**-1 25: 88.43 cm**-1 26: 116.38 cm**-1 27: 116.71 cm**-1 28: 118.74 cm**-1 29: 119.02 cm**-1 30: 150.26 cm**-1 31: 150.41 cm**-1 32: 152.61 cm**-1 33: 152.80 cm**-1 34: 156.58 cm**-1 35: 186.22 cm**-1 36: 186.91 cm**-1 37: 188.95 cm**-1 38: 189.02 cm**-1 39: 220.24 cm**-1 40: 221.02 cm**-1 41: 224.37 cm**-1 42: 224.44 cm**-1 43: 226.62 cm**-1 44: 226.89 cm**-1 45: 262.42 cm**-1 46: 262.66 cm**-1 47: 264.52 cm**-1 48: 264.63 cm**-1 49: 265.18 cm**-1 50: 299.92 cm**-1 51: 300.07 cm**-1 52: 302.18 cm**-1 53: 302.23 cm**-1 54: 335.24 cm**-1 55: 335.46 cm**-1 56: 337.38 cm**-1 57: 337.54 cm**-1 58: 347.67 cm**-1 59: 347.69 cm**-1 60: 367.40 cm**-1 61: 367.56 cm**-1 62: 369.40 cm**-1 63: 369.55 cm**-1 64: 395.77 cm**-1 65: 395.96 cm**-1 66: 397.74 cm**-1 67: 397.79 cm**-1 68: 419.68 cm**-1 69: 420.05 cm**-1 70: 421.46 cm**-1 71: 422.07 cm**-1 72: 439.29 cm**-1 73: 439.38 cm**-1 74: 441.20 cm**-1 75: 441.50 cm**-1 76: 454.04 cm**-1 77: 454.83 cm**-1 78: 456.64 cm**-1 79: 456.72 cm**-1 80: 459.09 cm**-1 81: 465.39 cm**-1 82: 465.65 cm**-1 83: 468.03 cm**-1 84: 468.28 cm**-1 85: 471.86 cm**-1 86: 472.68 cm**-1 87: 473.23 cm**-1 88: 473.38 cm**-1 89: 476.16 cm**-1 90: 476.51 cm**-1 91: 477.26 cm**-1 92: 477.45 cm**-1 93: 477.65 cm**-1 94: 477.76 cm**-1 95: 479.21 cm**-1 96: 479.53 cm**-1 97: 480.44 cm**-1 98: 480.57 cm**-1 99: 480.71 cm**-1 100: 480.84 cm**-1 101: 481.67 cm**-1 102: 482.00 cm**-1 103: 482.17 cm**-1 104: 485.36 cm**-1 105: 485.48 cm**-1 106: 487.59 cm**-1 107: 487.82 cm**-1 108: 488.90 cm**-1 109: 489.27 cm**-1 110: 489.36 cm**-1 111: 489.51 cm**-1 112: 489.68 cm**-1 113: 489.73 cm**-1 114: 490.22 cm**-1 115: 490.30 cm**-1 116: 635.11 cm**-1 117: 635.14 cm**-1 118: 780.26 cm**-1 119: 780.35 cm**-1 120: 923.50 cm**-1 121: 923.52 cm**-1 122: 1063.59 cm**-1 123: 1063.64 cm**-1 124: 1199.45 cm**-1 125: 1200.08 cm**-1 126: 1331.05 cm**-1 127: 1331.33 cm**-1 128: 1456.84 cm**-1 129: 1457.49 cm**-1 130: 1576.85 cm**-1 131: 1577.09 cm**-1 132: 1586.00 cm**-1 133: 1587.08 cm**-1 134: 1689.80 cm**-1 135: 1689.95 cm**-1 136: 1794.95 cm**-1 137: 1795.22 cm**-1 138: 1891.61 cm**-1 139: 1891.94 cm**-1 140: 1905.11 cm**-1 141: 1905.30 cm**-1 142: 1978.93 cm**-1 143: 1979.16 cm**-1 144: 2055.72 cm**-1 145: 2056.06 cm**-1 146: 2068.63 cm**-1 147: 2069.11 cm**-1 148: 2120.73 cm**-1 149: 2121.65 cm**-1 150: 2162.59 cm**-1 151: 2162.64 cm**-1 152: 2173.54 cm**-1 153: 2173.71 cm**-1 154: 2210.97 cm**-1 155: 2212.24 cm**-1 156: 2213.86 cm**-1 157: 2214.04 cm**-1 158: 2232.96 cm**-1 159: 2233.19 cm**-1 160: 2235.21 cm**-1 161: 2235.23 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 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.129899 149 -0.000006 -0.000084 -0.000043 0.000075 -0.000056 -0.000065 150 0.033718 -0.062899 -0.069891 0.019886 -0.070708 -0.013927 151 0.087422 -0.157520 -0.178153 0.042833 -0.179267 -0.030118 152 -0.000040 0.000072 0.000082 -0.000020 0.000082 0.000014 153 -0.004529 -0.002504 -0.000908 0.005817 -0.000177 -0.005471 154 -0.148708 -0.121287 -0.114765 0.157715 -0.068710 -0.180689 155 0.000050 0.000040 0.000038 -0.000054 0.000022 0.000061 156 0.046400 -0.039686 -0.001061 -0.061375 -0.037137 0.048114 157 -0.135920 0.120144 0.011540 0.181861 0.114674 -0.139513 158 0.000016 -0.000015 -0.000004 -0.000021 -0.000015 0.000015 159 -0.062411 -0.103949 -0.078157 -0.088003 -0.116880 -0.017681 160 0.079018 0.128517 0.100459 0.106474 0.144980 0.024861 161 0.000022 0.000038 0.000027 0.000033 0.000042 0.000005 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 6.87 0.000000 0.00 0.000000 (-0.000008 -0.000006 0.000003) 7: 6.91 0.000000 0.00 0.000000 ( 0.000022 0.000032 -0.000004) 8: 8.59 0.000000 0.00 0.000000 ( 0.000014 -0.000020 0.000026) 9: 8.64 0.000000 0.00 0.000000 ( 0.000025 -0.000020 0.000005) 10: 19.29 0.000000 0.00 0.000000 (-0.000010 0.000071 -0.000000) 11: 19.61 0.000000 0.00 0.000000 (-0.000093 0.000008 0.000000) 12: 21.45 0.000000 0.00 0.000000 ( 0.000007 0.000013 -0.000006) 13: 21.58 0.000000 0.00 0.000000 (-0.000024 0.000032 -0.000014) 14: 37.05 0.000000 0.00 0.000000 (-0.000037 0.000067 0.000000) 15: 37.08 0.000000 0.00 0.000000 (-0.000050 -0.000036 -0.000000) 16: 39.15 0.000000 0.00 0.000000 (-0.000006 -0.000004 0.000001) 17: 39.34 0.000000 0.00 0.000000 (-0.000011 -0.000003 0.000002) 18: 59.32 0.000000 0.00 0.000000 ( 0.000065 0.000031 0.000000) 19: 59.43 0.000000 0.00 0.000000 (-0.000019 0.000036 -0.000000) 20: 61.58 0.000000 0.00 0.000000 (-0.000004 -0.000022 -0.000002) 21: 61.65 0.000000 0.00 0.000000 (-0.000005 0.000008 -0.000002) 22: 86.00 0.000000 0.00 0.000000 ( 0.000012 -0.000010 0.000000) 23: 86.05 0.000000 0.00 0.000000 (-0.000007 -0.000000 0.000002) 24: 88.20 0.000000 0.00 0.000000 (-0.000000 -0.000006 0.000002) 25: 88.43 0.000000 0.00 0.000000 (-0.000001 0.000016 -0.000004) 26: 116.38 0.000000 0.00 0.000000 ( 0.000015 -0.000027 -0.000000) 27: 116.71 0.000000 0.00 0.000000 ( 0.000073 -0.000006 -0.000000) 28: 118.74 0.000000 0.00 0.000000 (-0.000013 0.000003 -0.000001) 29: 119.02 0.000000 0.00 0.000000 (-0.000004 -0.000014 0.000001) 30: 150.26 0.000000 0.00 0.000000 ( 0.000008 -0.000005 0.000000) 31: 150.41 0.000000 0.00 0.000000 (-0.000023 -0.000012 0.000000) 32: 152.61 0.000000 0.00 0.000000 (-0.000005 -0.000000 -0.000000) 33: 152.80 0.000000 0.00 0.000000 ( 0.000003 0.000000 -0.000001) 34: 156.58 0.000000 0.00 0.000000 (-0.000000 0.000003 -0.000000) 35: 186.22 0.000000 0.00 0.000000 ( 0.000209 -0.000142 0.000000) 36: 186.91 0.000000 0.00 0.000000 ( 0.000027 -0.000005 0.000000) 37: 188.95 0.000000 0.00 0.000000 (-0.000001 0.000002 -0.000002) 38: 189.02 0.000000 0.00 0.000000 (-0.000003 -0.000004 0.000000) 39: 220.24 0.006148 31.07 0.008711 (-0.011367 -0.092637 -0.000000) 40: 221.02 0.006223 31.45 0.008787 ( 0.093045 -0.011379 -0.000000) 41: 224.37 0.000000 0.00 0.000000 (-0.000063 0.000415 0.000000) 42: 224.44 0.000000 0.00 0.000000 (-0.000219 0.000308 -0.000000) 43: 226.62 0.000000 0.00 0.000000 ( 0.000011 0.000002 0.000001) 44: 226.89 0.000000 0.00 0.000000 (-0.000003 0.000006 0.000000) 45: 262.42 0.000000 0.00 0.000000 ( 0.000066 0.000019 0.000000) 46: 262.66 0.000000 0.00 0.000000 ( 0.000090 0.000330 -0.000000) 47: 264.52 0.000001 0.01 0.000001 (-0.000871 -0.000779 0.000000) 48: 264.63 0.000000 0.00 0.000000 ( 0.000111 0.000111 0.000000) 49: 265.18 0.000000 0.00 0.000000 ( 0.000007 -0.000009 0.000001) 50: 299.92 0.000000 0.00 0.000000 (-0.000002 -0.000007 0.000000) 51: 300.07 0.000000 0.00 0.000000 (-0.000011 0.000018 0.000000) 52: 302.18 0.000000 0.00 0.000000 ( 0.000007 -0.000009 0.000000) 53: 302.23 0.000000 0.00 0.000000 ( 0.000003 0.000000 0.000002) 54: 335.24 0.000000 0.00 0.000000 ( 0.000033 -0.000020 0.000000) 55: 335.46 0.000000 0.00 0.000000 ( 0.000034 0.000081 0.000000) 56: 337.38 0.000000 0.00 0.000000 (-0.000001 0.000003 0.000001) 57: 337.54 0.000000 0.00 0.000000 ( 0.000003 0.000000 0.000000) 58: 347.67 0.000000 0.00 0.000000 ( 0.000221 -0.000147 -0.000002) 59: 347.69 0.000000 0.00 0.000000 ( 0.000151 0.000212 -0.000038) 60: 367.40 0.000000 0.00 0.000000 ( 0.000021 0.000008 0.000000) 61: 367.56 0.000000 0.00 0.000000 (-0.000006 -0.000020 0.000000) 62: 369.40 0.000000 0.00 0.000000 (-0.000004 0.000008 0.000000) 63: 369.55 0.000000 0.00 0.000000 ( 0.000003 -0.000004 0.000001) 64: 395.77 0.000000 0.00 0.000000 (-0.000088 0.000020 0.000000) 65: 395.96 0.000000 0.00 0.000000 ( 0.000040 -0.000069 -0.000000) 66: 397.74 0.000000 0.00 0.000000 (-0.000000 -0.000002 -0.000001) 67: 397.79 0.000000 0.00 0.000000 ( 0.000003 0.000005 0.000000) 68: 419.68 0.000000 0.00 0.000000 ( 0.000015 0.000003 -0.000000) 69: 420.05 0.000000 0.00 0.000000 (-0.000004 -0.000025 0.000000) 70: 421.46 0.000000 0.00 0.000000 ( 0.000001 -0.000003 -0.000000) 71: 422.07 0.000000 0.00 0.000000 ( 0.000003 -0.000003 0.000001) 72: 439.29 0.000000 0.00 0.000000 (-0.000024 0.000078 -0.000000) 73: 439.38 0.000000 0.00 0.000000 (-0.000002 0.000174 -0.000000) 74: 441.20 0.000000 0.00 0.000000 (-0.000001 0.000004 0.000001) 75: 441.50 0.000000 0.00 0.000000 (-0.000005 -0.000005 -0.000001) 76: 454.04 0.000000 0.00 0.000000 ( 0.000002 0.000010 -0.000000) 77: 454.83 0.000000 0.00 0.000000 (-0.000020 0.000008 0.000000) 78: 456.64 0.000000 0.00 0.000000 ( 0.000001 -0.000002 0.000003) 79: 456.72 0.000000 0.00 0.000000 (-0.000000 -0.000001 -0.000000) 80: 459.09 0.000000 0.00 0.000000 ( 0.000055 -0.000552 0.000000) 81: 465.39 0.000000 0.00 0.000000 ( 0.000087 -0.000118 0.000000) 82: 465.65 0.000000 0.00 0.000000 (-0.000063 0.000161 0.000000) 83: 468.03 0.000000 0.00 0.000000 (-0.000002 -0.000001 -0.000000) 84: 468.28 0.000000 0.00 0.000000 (-0.000002 0.000008 -0.000000) 85: 471.86 0.000000 0.00 0.000000 ( 0.000082 0.000080 -0.000000) 86: 472.68 0.000000 0.00 0.000000 ( 0.000009 0.000061 0.000000) 87: 473.23 0.000000 0.00 0.000000 (-0.000056 0.000030 0.000000) 88: 473.38 0.000000 0.00 0.000000 ( 0.000027 0.000062 0.000000) 89: 476.16 0.000000 0.00 0.000000 ( 0.000004 -0.000005 0.000002) 90: 476.51 0.000000 0.00 0.000000 ( 0.000001 -0.000001 -0.000001) 91: 477.26 0.000000 0.00 0.000000 (-0.000430 0.000167 0.000000) 92: 477.45 0.000000 0.00 0.000000 (-0.000027 -0.000128 0.000000) 93: 477.65 0.000000 0.00 0.000000 ( 0.000238 0.000216 -0.000000) 94: 477.76 0.000000 0.00 0.000000 (-0.000184 0.000026 0.000000) 95: 479.21 0.000000 0.00 0.000000 (-0.000003 -0.000020 0.000000) 96: 479.53 0.000000 0.00 0.000000 ( 0.000055 0.000092 0.000000) 97: 480.44 0.000000 0.00 0.000000 (-0.000007 0.000044 0.000000) 98: 480.57 0.000000 0.00 0.000000 ( 0.000021 -0.000030 0.000000) 99: 480.71 0.000000 0.00 0.000000 (-0.000241 -0.000080 -0.000000) 100: 480.84 0.000000 0.00 0.000000 ( 0.000099 -0.000009 -0.000000) 101: 481.67 0.000000 0.00 0.000000 (-0.000005 0.000002 0.000001) 102: 482.00 0.000000 0.00 0.000000 (-0.000000 0.000006 0.000000) 103: 482.17 0.000000 0.00 0.000000 (-0.000004 0.000004 0.000003) 104: 485.36 0.000000 0.00 0.000000 (-0.000001 -0.000002 0.000004) 105: 485.48 0.000000 0.00 0.000000 ( 0.000006 -0.000002 -0.000000) 106: 487.59 0.000000 0.00 0.000000 ( 0.000000 -0.000001 0.000000) 107: 487.82 0.000000 0.00 0.000000 (-0.000001 0.000001 -0.000001) 108: 488.90 0.000000 0.00 0.000000 ( 0.000001 -0.000001 -0.000001) 109: 489.27 0.000000 0.00 0.000000 ( 0.000001 0.000003 0.000004) 110: 489.36 0.000000 0.00 0.000000 ( 0.000002 0.000004 -0.000000) 111: 489.51 0.000000 0.00 0.000000 ( 0.000004 -0.000003 -0.000004) 112: 489.68 0.000000 0.00 0.000000 (-0.000238 -0.000100 -0.000000) 113: 489.73 0.000000 0.00 0.000000 (-0.000101 0.000222 -0.000000) 114: 490.22 0.000000 0.00 0.000000 ( 0.000004 -0.000003 -0.000000) 115: 490.30 0.000000 0.00 0.000000 ( 0.000001 -0.000001 -0.000000) 116: 635.11 0.000000 0.00 0.000000 ( 0.000030 0.000127 -0.000001) 117: 635.14 0.000000 0.00 0.000000 ( 0.000119 -0.000035 0.000003) 118: 780.26 0.000000 0.00 0.000000 ( 0.000001 0.000016 -0.000000) 119: 780.35 0.000000 0.00 0.000000 ( 0.000015 0.000008 0.000000) 120: 923.50 0.000000 0.00 0.000000 (-0.000002 -0.000000 -0.000000) 121: 923.52 0.000000 0.00 0.000000 (-0.000000 -0.000008 -0.000002) 122: 1063.59 0.000000 0.00 0.000000 ( 0.000026 -0.000017 -0.000000) 123: 1063.64 0.000000 0.00 0.000000 ( 0.000001 -0.000010 -0.000000) 124: 1199.45 0.000000 0.00 0.000000 ( 0.000004 -0.000003 -0.000000) 125: 1200.08 0.000000 0.00 0.000000 (-0.000001 -0.000004 -0.000000) 126: 1331.05 0.000000 0.00 0.000000 (-0.000003 -0.000001 0.000000) 127: 1331.33 0.000000 0.00 0.000000 ( 0.000009 -0.000008 0.000000) 128: 1456.84 0.000000 0.00 0.000000 (-0.000000 -0.000004 0.000000) 129: 1457.49 0.000000 0.00 0.000000 ( 0.000001 -0.000005 -0.000000) 130: 1576.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 -0.000000) 131: 1577.09 0.000000 0.00 0.000000 ( 0.000001 0.000007 0.000000) 132: 1586.00 0.000000 0.00 0.000000 (-0.000077 0.000073 -0.000000) 133: 1587.08 0.000000 0.00 0.000000 ( 0.000089 0.000117 0.000000) 134: 1689.80 0.000000 0.00 0.000000 ( 0.000002 -0.000004 0.000000) 135: 1689.95 0.000000 0.00 0.000000 (-0.000000 0.000005 0.000000) 136: 1794.95 0.000000 0.00 0.000000 ( 0.000008 -0.000004 -0.000000) 137: 1795.22 0.000000 0.00 0.000000 (-0.000001 -0.000002 0.000000) 138: 1891.61 0.000000 0.00 0.000000 ( 0.000003 -0.000003 -0.000000) 139: 1891.94 0.000000 0.00 0.000000 (-0.000001 -0.000002 -0.000001) 140: 1905.11 0.000000 0.00 0.000000 ( 0.000223 -0.000138 -0.000000) 141: 1905.30 0.000000 0.00 0.000000 ( 0.000066 0.000107 -0.000000) 142: 1978.93 0.000000 0.00 0.000000 (-0.000010 0.000022 0.000000) 143: 1979.16 0.000000 0.00 0.000000 ( 0.000022 -0.000007 -0.000000) 144: 2055.72 0.000000 0.00 0.000000 ( 0.000001 0.000002 0.000000) 145: 2056.06 0.000000 0.00 0.000000 (-0.000004 0.000001 -0.000000) 146: 2068.63 0.000000 0.00 0.000000 (-0.000020 -0.000020 0.000000) 147: 2069.11 0.000000 0.00 0.000000 (-0.000007 -0.000026 -0.000000) 148: 2120.73 0.000000 0.00 0.000000 ( 0.000006 0.000001 -0.000000) 149: 2121.65 0.000000 0.00 0.000000 ( 0.000003 0.000047 -0.000000) 150: 2162.59 0.000000 0.00 0.000000 ( 0.000027 0.000028 0.000000) 151: 2162.64 0.000000 0.00 0.000000 (-0.000100 -0.000055 -0.000000) 152: 2173.54 0.000000 0.00 0.000000 ( 0.000003 -0.000002 0.000000) 153: 2173.71 0.000000 0.00 0.000000 ( 0.000001 -0.000007 0.000000) 154: 2210.97 0.000000 0.00 0.000000 (-0.000027 0.000034 -0.000000) 155: 2212.24 0.000000 0.00 0.000000 ( 0.000016 -0.000020 -0.000000) 156: 2213.86 0.000000 0.00 0.000000 (-0.000013 0.000010 0.000000) 157: 2214.04 0.000000 0.00 0.000000 (-0.000004 -0.000026 -0.000000) 158: 2232.96 0.000000 0.00 0.000000 ( 0.000005 0.000008 -0.000000) 159: 2233.19 0.000000 0.00 0.000000 (-0.000007 0.000000 0.000000) 160: 2235.21 0.000000 0.00 0.000000 ( 0.000056 0.000062 0.000000) 161: 2235.23 0.000000 0.00 0.000000 ( 0.000020 -0.000030 0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. -------------- RAMAN SPECTRUM -------------- Mode freq (cm**-1) Activity Depolarization ------------------------------------------------------------------- 6: 6.87 526.876370 0.749996 7: 6.91 526.809044 0.750000 8: 8.59 0.000274 0.452562 9: 8.64 0.000729 0.689918 10: 19.29 0.001988 0.206143 11: 19.61 0.006152 0.265133 12: 21.45 0.000093 0.749832 13: 21.58 0.000116 0.749900 14: 37.05 0.029890 0.749972 15: 37.08 0.049614 0.749598 16: 39.15 0.000041 0.706214 17: 39.34 0.000053 0.621057 18: 59.32 0.000415 0.745198 19: 59.43 0.000435 0.666189 20: 61.58 0.000002 0.747482 21: 61.65 0.000002 0.748997 22: 86.00 0.003079 0.160144 23: 86.05 0.001566 0.142689 24: 88.20 0.000030 0.157730 25: 88.43 0.000006 0.232811 26: 116.38 0.000031 0.205180 27: 116.71 0.000029 0.160627 28: 118.74 0.000002 0.692079 29: 119.02 0.000007 0.748743 30: 150.26 0.096180 0.123378 31: 150.41 0.003324 0.123058 32: 152.61 0.000013 0.136598 33: 152.80 0.000626 0.122145 34: 156.58 1981.393581 0.119683 35: 186.22 0.000423 0.114836 36: 186.91 0.000287 0.113498 37: 188.95 0.000009 0.677845 38: 189.02 0.000008 0.745069 39: 220.24 0.001017 0.749643 40: 221.02 0.001003 0.748951 41: 224.37 0.000447 0.485485 42: 224.44 0.002064 0.319249 43: 226.62 0.000001 0.353078 44: 226.89 0.000003 0.159952 45: 262.42 0.000135 0.123302 46: 262.66 0.000207 0.226713 47: 264.52 0.002863 0.250807 48: 264.63 0.000050 0.253188 49: 265.18 0.000000 0.564071 50: 299.92 0.003712 0.124653 51: 300.07 0.002177 0.743112 52: 302.18 0.000002 0.124554 53: 302.23 0.000002 0.263308 54: 335.24 0.001067 0.748297 55: 335.46 0.000082 0.504349 56: 337.38 0.000016 0.749154 57: 337.54 0.000017 0.749967 58: 347.67 286.708342 0.749850 59: 347.69 286.783572 0.749927 60: 367.40 0.001097 0.345246 61: 367.56 0.012040 0.742363 62: 369.40 0.000011 0.743733 63: 369.55 0.000003 0.388945 64: 395.77 0.000109 0.039228 65: 395.96 0.000114 0.184107 66: 397.74 0.000001 0.736327 67: 397.79 0.000002 0.749898 68: 419.68 0.003440 0.229130 69: 420.05 0.007348 0.376643 70: 421.46 0.000002 0.568875 71: 422.07 0.000001 0.163708 72: 439.29 0.000056 0.523410 73: 439.38 0.000116 0.738891 74: 441.20 0.000004 0.748447 75: 441.50 0.000003 0.749923 76: 454.04 0.009035 0.432455 77: 454.83 0.002550 0.057186 78: 456.64 0.000004 0.041047 79: 456.72 0.000002 0.247498 80: 459.09 0.001176 0.238601 81: 465.39 0.000145 0.284657 82: 465.65 0.000083 0.205152 83: 468.03 0.000002 0.748337 84: 468.28 0.000006 0.748424 85: 471.86 0.017011 0.127374 86: 472.68 0.008631 0.169925 87: 473.23 0.039981 0.053087 88: 473.38 0.018326 0.142138 89: 476.16 0.000004 0.276089 90: 476.51 0.000001 0.718212 91: 477.26 0.001141 0.467459 92: 477.45 0.001382 0.410126 93: 477.65 0.000462 0.440204 94: 477.76 0.000553 0.141573 95: 479.21 0.011853 0.673887 96: 479.53 0.024274 0.071367 97: 480.44 0.004924 0.344595 98: 480.57 0.003469 0.733411 99: 480.71 0.001151 0.034978 100: 480.84 0.000508 0.084282 101: 481.67 0.000053 0.749999 102: 482.00 0.000042 0.749987 103: 482.17 0.000266 0.749980 104: 485.36 0.000005 0.730739 105: 485.48 0.000001 0.749837 106: 487.59 0.000066 0.749810 107: 487.82 0.000009 0.749328 108: 488.90 0.000035 0.683938 109: 489.27 0.000011 0.714229 110: 489.36 0.000004 0.730932 111: 489.51 0.000011 0.513473 112: 489.68 0.000095 0.384059 113: 489.73 0.012796 0.121301 114: 490.22 0.000289 0.750000 115: 490.30 0.000047 0.749980 116: 635.11 0.004709 0.707230 117: 635.14 0.006620 0.749309 118: 780.26 0.001606 0.748243 119: 780.35 0.001616 0.749513 120: 923.50 0.000371 0.277084 121: 923.52 0.000081 0.239329 122: 1063.59 0.000002 0.605595 123: 1063.64 0.000005 0.653767 124: 1199.45 0.000040 0.747771 125: 1200.08 0.000172 0.217009 126: 1331.05 0.000006 0.203316 127: 1331.33 0.000006 0.185330 128: 1456.84 0.000023 0.362515 129: 1457.49 0.000240 0.631700 130: 1576.85 0.000001 0.717678 131: 1577.09 0.000011 0.404553 132: 1586.00 0.680910 0.661713 133: 1587.08 0.795805 0.551544 134: 1689.80 0.000112 0.693405 135: 1689.95 0.000184 0.127615 136: 1794.95 0.000005 0.604363 137: 1795.22 0.000004 0.495679 138: 1891.61 0.000074 0.549143 139: 1891.94 0.000045 0.594705 140: 1905.11 0.000727 0.527478 141: 1905.30 0.000553 0.621234 142: 1978.93 0.000008 0.166143 143: 1979.16 0.000007 0.114093 144: 2055.72 0.000150 0.623833 145: 2056.06 0.000224 0.161255 146: 2068.63 0.007615 0.504748 147: 2069.11 0.010949 0.672711 148: 2120.73 0.000001 0.282726 149: 2121.65 0.000010 0.737966 150: 2162.59 0.000122 0.139184 151: 2162.64 0.000244 0.224121 152: 2173.54 0.000285 0.201588 153: 2173.71 0.000341 0.454416 154: 2210.97 0.000008 0.415302 155: 2212.24 0.000009 0.400814 156: 2213.86 0.000127 0.550060 157: 2214.04 0.002185 0.283153 158: 2232.96 0.000542 0.675677 159: 2233.19 0.000411 0.197075 160: 2235.21 0.000051 0.732787 161: 2235.23 0.000063 0.352380 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 156 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 648.59 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. 6.87 E(vib) ... 0.58 freq. 6.91 E(vib) ... 0.58 freq. 8.59 E(vib) ... 0.58 freq. 8.64 E(vib) ... 0.58 freq. 19.29 E(vib) ... 0.57 freq. 19.61 E(vib) ... 0.56 freq. 21.45 E(vib) ... 0.56 freq. 21.58 E(vib) ... 0.56 freq. 37.05 E(vib) ... 0.54 freq. 37.08 E(vib) ... 0.54 freq. 39.15 E(vib) ... 0.54 freq. 39.34 E(vib) ... 0.54 freq. 59.32 E(vib) ... 0.51 freq. 59.43 E(vib) ... 0.51 freq. 61.58 E(vib) ... 0.51 freq. 61.65 E(vib) ... 0.51 freq. 86.00 E(vib) ... 0.48 freq. 86.05 E(vib) ... 0.48 freq. 88.20 E(vib) ... 0.48 freq. 88.43 E(vib) ... 0.48 freq. 116.38 E(vib) ... 0.44 freq. 116.71 E(vib) ... 0.44 freq. 118.74 E(vib) ... 0.44 freq. 119.02 E(vib) ... 0.44 freq. 150.26 E(vib) ... 0.40 freq. 150.41 E(vib) ... 0.40 freq. 152.61 E(vib) ... 0.40 freq. 152.80 E(vib) ... 0.40 freq. 156.58 E(vib) ... 0.40 freq. 186.22 E(vib) ... 0.37 freq. 186.91 E(vib) ... 0.36 freq. 188.95 E(vib) ... 0.36 freq. 189.02 E(vib) ... 0.36 freq. 220.24 E(vib) ... 0.33 freq. 221.02 E(vib) ... 0.33 freq. 224.37 E(vib) ... 0.33 freq. 224.44 E(vib) ... 0.33 freq. 226.62 E(vib) ... 0.33 freq. 226.89 E(vib) ... 0.33 freq. 262.42 E(vib) ... 0.29 freq. 262.66 E(vib) ... 0.29 freq. 264.52 E(vib) ... 0.29 freq. 264.63 E(vib) ... 0.29 freq. 265.18 E(vib) ... 0.29 freq. 299.92 E(vib) ... 0.26 freq. 300.07 E(vib) ... 0.26 freq. 302.18 E(vib) ... 0.26 freq. 302.23 E(vib) ... 0.26 freq. 335.24 E(vib) ... 0.24 freq. 335.46 E(vib) ... 0.24 freq. 337.38 E(vib) ... 0.24 freq. 337.54 E(vib) ... 0.24 freq. 347.67 E(vib) ... 0.23 freq. 347.69 E(vib) ... 0.23 freq. 367.40 E(vib) ... 0.21 freq. 367.56 E(vib) ... 0.21 freq. 369.40 E(vib) ... 0.21 freq. 369.55 E(vib) ... 0.21 freq. 395.77 E(vib) ... 0.20 freq. 395.96 E(vib) ... 0.20 freq. 397.74 E(vib) ... 0.20 freq. 397.79 E(vib) ... 0.20 freq. 419.68 E(vib) ... 0.18 freq. 420.05 E(vib) ... 0.18 freq. 421.46 E(vib) ... 0.18 freq. 422.07 E(vib) ... 0.18 freq. 439.29 E(vib) ... 0.17 freq. 439.38 E(vib) ... 0.17 freq. 441.20 E(vib) ... 0.17 freq. 441.50 E(vib) ... 0.17 freq. 454.04 E(vib) ... 0.16 freq. 454.83 E(vib) ... 0.16 freq. 456.64 E(vib) ... 0.16 freq. 456.72 E(vib) ... 0.16 freq. 459.09 E(vib) ... 0.16 freq. 465.39 E(vib) ... 0.16 freq. 465.65 E(vib) ... 0.16 freq. 468.03 E(vib) ... 0.16 freq. 468.28 E(vib) ... 0.16 freq. 471.86 E(vib) ... 0.15 freq. 472.68 E(vib) ... 0.15 freq. 473.23 E(vib) ... 0.15 freq. 473.38 E(vib) ... 0.15 freq. 476.16 E(vib) ... 0.15 freq. 476.51 E(vib) ... 0.15 freq. 477.26 E(vib) ... 0.15 freq. 477.45 E(vib) ... 0.15 freq. 477.65 E(vib) ... 0.15 freq. 477.76 E(vib) ... 0.15 freq. 479.21 E(vib) ... 0.15 freq. 479.53 E(vib) ... 0.15 freq. 480.44 E(vib) ... 0.15 freq. 480.57 E(vib) ... 0.15 freq. 480.71 E(vib) ... 0.15 freq. 480.84 E(vib) ... 0.15 freq. 481.67 E(vib) ... 0.15 freq. 482.00 E(vib) ... 0.15 freq. 482.17 E(vib) ... 0.15 freq. 485.36 E(vib) ... 0.15 freq. 485.48 E(vib) ... 0.15 freq. 487.59 E(vib) ... 0.15 freq. 487.82 E(vib) ... 0.15 freq. 488.90 E(vib) ... 0.15 freq. 489.27 E(vib) ... 0.15 freq. 489.36 E(vib) ... 0.15 freq. 489.51 E(vib) ... 0.15 freq. 489.68 E(vib) ... 0.15 freq. 489.73 E(vib) ... 0.15 freq. 490.22 E(vib) ... 0.15 freq. 490.30 E(vib) ... 0.15 freq. 635.11 E(vib) ... 0.09 freq. 635.14 E(vib) ... 0.09 freq. 780.26 E(vib) ... 0.05 freq. 780.35 E(vib) ... 0.05 freq. 923.50 E(vib) ... 0.03 freq. 923.52 E(vib) ... 0.03 freq. 1063.59 E(vib) ... 0.02 freq. 1063.64 E(vib) ... 0.02 freq. 1199.45 E(vib) ... 0.01 freq. 1200.08 E(vib) ... 0.01 freq. 1331.05 E(vib) ... 0.01 freq. 1331.33 E(vib) ... 0.01 freq. 1456.84 E(vib) ... 0.00 freq. 1457.49 E(vib) ... 0.00 freq. 1576.85 E(vib) ... 0.00 freq. 1577.09 E(vib) ... 0.00 freq. 1586.00 E(vib) ... 0.00 freq. 1587.08 E(vib) ... 0.00 freq. 1689.80 E(vib) ... 0.00 freq. 1689.95 E(vib) ... 0.00 freq. 1794.95 E(vib) ... 0.00 freq. 1795.22 E(vib) ... 0.00 freq. 1891.61 E(vib) ... 0.00 freq. 1891.94 E(vib) ... 0.00 freq. 1905.11 E(vib) ... 0.00 freq. 1905.30 E(vib) ... 0.00 freq. 1978.93 E(vib) ... 0.00 freq. 1979.16 E(vib) ... 0.00 freq. 2055.72 E(vib) ... 0.00 freq. 2056.06 E(vib) ... 0.00 freq. 2068.63 E(vib) ... 0.00 freq. 2069.11 E(vib) ... 0.00 freq. 2120.73 E(vib) ... 0.00 freq. 2121.65 E(vib) ... 0.00 freq. 2162.59 E(vib) ... 0.00 freq. 2162.64 E(vib) ... 0.00 freq. 2173.54 E(vib) ... 0.00 freq. 2173.71 E(vib) ... 0.00 freq. 2210.97 E(vib) ... 0.00 freq. 2212.24 E(vib) ... 0.00 freq. 2213.86 E(vib) ... 0.00 freq. 2214.04 E(vib) ... 0.00 freq. 2232.96 E(vib) ... 0.00 freq. 2233.19 E(vib) ... 0.00 freq. 2235.21 E(vib) ... 0.00 freq. 2235.23 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 ... -2055.84407405 Eh Zero point energy ... 0.25727435 Eh 161.44 kcal/mol Thermal vibrational correction ... 0.04997202 Eh 31.36 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 -2055.53399514 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.05280456 Eh 33.14 kcal/mol Non-thermal (ZPE) correction 0.25727435 Eh 161.44 kcal/mol ----------------------------------------------------------------------- Total correction 0.31007891 Eh 194.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2055.53399514 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2055.53305094 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.000434 0.000431 0.000216 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 ... 0.09226585 Eh 57.90 kcal/mol Rotational entropy ... 0.02080975 Eh 13.06 kcal/mol Translational entropy ... 0.02151916 Eh 13.50 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.13459475 Eh 84.46 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)= 0.02080975 Eh 13.06 kcal/mol| | sn= 2 | S(rot)= 0.02015529 Eh 12.65 kcal/mol| | sn= 3 | S(rot)= 0.01977246 Eh 12.41 kcal/mol| | sn= 4 | S(rot)= 0.01950084 Eh 12.24 kcal/mol| | sn= 5 | S(rot)= 0.01929015 Eh 12.10 kcal/mol| | sn= 6 | S(rot)= 0.01911801 Eh 12.00 kcal/mol| | sn= 7 | S(rot)= 0.01897246 Eh 11.91 kcal/mol| | sn= 8 | S(rot)= 0.01884638 Eh 11.83 kcal/mol| | sn= 9 | S(rot)= 0.01873517 Eh 11.76 kcal/mol| | sn=10 | S(rot)= 0.01863569 Eh 11.69 kcal/mol| | sn=11 | S(rot)= 0.01854570 Eh 11.64 kcal/mol| | sn=12 | S(rot)= 0.01846355 Eh 11.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01329474 Eh 8.34 kcal/mol| | Cinfv | S(rot)= 0.01394920 Eh 8.75 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2055.53305094 Eh Total entropy correction ... -0.13459475 Eh -84.46 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2055.66764569 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.17642836 Eh 110.71 kcal/mol -------------------------------- 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 C51-raman.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. 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 4. 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 5. 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 6. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 7. 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 ... 2848.738 sec (= 47.479 min) Startup calculation ... 32.975 sec (= 0.550 min) 1.2 % SCF iterations ... 171.924 sec (= 2.865 min) 6.0 % SCF Response ... 40.098 sec (= 0.668 min) 1.4 % Property calculations ... 13.872 sec (= 0.231 min) 0.5 % SCF Gradient evaluation ... 31.838 sec (= 0.531 min) 1.1 % Numerical frequency calculation ... 2558.030 sec (= 42.634 min) 89.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 45 minutes 43 seconds 426 msec ORCA terminated with exit code 0.