Job execution start: Thu 11 Dec 17:12:57 GMT 2025 PBS Job ID is: 1241354.pbs-7 with array index -1 PBS Job name is: C46-raman The output file name is: /rds/general/user/rzepa/home/MOTY/C46-raman.out Original temporary directory is: /var/tmp/pbs.1241354.pbs-7 Temporary directory is: /dev/shm/1241354-C46-raman Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1241354-C46-raman-GYXl ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.5G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 993T 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 75M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 75M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda2 1014M 246M 769M 25% /boot /dev/sda5 863G 6.5G 857G 1% /var /dev/sda4 10G 105M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 993T 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125363 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) 4125363 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/4.23479100 File not found: /rds/general/user/rzepa/home/MOTY/4.23479100 Checking file: /rds/general/user/rzepa/home/MOTY/8.33267100 File not found: /rds/general/user/rzepa/home/MOTY/8.33267100 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000100 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000100 Checking file: /rds/general/user/rzepa/home/MOTY/3.06062300 File not found: /rds/general/user/rzepa/home/MOTY/3.06062300 Checking file: /rds/general/user/rzepa/home/MOTY/8.83131800 File not found: /rds/general/user/rzepa/home/MOTY/8.83131800 Checking file: /rds/general/user/rzepa/home/MOTY/-0.00000100 File not found: /rds/general/user/rzepa/home/MOTY/-0.00000100 Checking file: /rds/general/user/rzepa/home/MOTY/1.82957600 File not found: /rds/general/user/rzepa/home/MOTY/1.82957600 Checking file: /rds/general/user/rzepa/home/MOTY/9.16525900 File not found: 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/rds/general/user/rzepa/home/MOTY/9.34861900 Checking file: /rds/general/user/rzepa/home/MOTY/0.07669000 File not found: /rds/general/user/rzepa/home/MOTY/0.07669000 Checking file: /rds/general/user/rzepa/home/MOTY/0.00000100 File not found: /rds/general/user/rzepa/home/MOTY/0.00000100 Input file: C46-raman.inp # avogadro generated ORCA file # C46 | 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 4.23479100 8.33267100 -0.00000100 C 3.06062300 8.83131800 -0.00000100 C 1.82957600 9.16525900 -0.00000100 C 5.33015800 7.67895200 0.00000000 C 0.56434700 9.32819200 -0.00000100 C 6.32646400 6.88228500 0.00000000 C -0.71120400 9.31719900 -0.00000100 C 7.20510500 5.95752100 0.00000000 C -1.97345500 9.13263200 -0.00000100 C 7.94947300 4.92164000 0.00000000 C 8.54628700 3.79421800 0.00000100 C -3.19874200 8.77811300 0.00000000 C 8.98252000 2.59548100 0.00000100 C -4.36444600 8.25998000 0.00000000 C 9.25199000 1.34864200 0.00000100 C -5.44883000 7.58821200 0.00000000 C -9.34484400 -0.07909000 0.00000100 C -9.24843000 -1.35105800 0.00000100 C -8.97968700 -2.59805100 0.00000000 C -9.26701100 1.19416000 0.00000100 C -8.54312300 -3.79666100 0.00000000 C -7.94692100 -4.92440900 0.00000000 C -9.01711400 2.44506700 0.00000100 C -7.20248100 -5.96022200 0.00000000 C -8.59948500 3.65040000 0.00000100 C -8.02197500 4.78782700 0.00000100 C -6.32372500 -6.88491600 0.00000000 C -7.29503900 5.83601600 0.00000000 C -5.32730800 -7.68138300 -0.00000100 C -6.43198500 6.77536100 0.00000000 C -4.23177900 -8.33493400 -0.00000100 C 5.45235700 -7.58976800 0.00000000 C 6.43562800 -6.77710500 0.00000000 C 7.29945500 -5.83845400 0.00000000 C 4.36776900 -8.26127200 0.00000000 C 8.02611700 -4.79008300 0.00000000 C 3.20202400 -8.77920600 0.00000000 C 8.60407100 -3.65289300 0.00000000 C 1.97665900 -9.13364000 0.00000000 C 9.02151500 -2.44749500 0.00000100 C 0.71449000 -9.31838100 -0.00000100 C -0.56112400 -9.32952400 -0.00000100 C 9.27146300 -1.19660100 0.00000100 C -1.82633400 -9.16692300 -0.00000100 C -3.05751300 -8.83321400 -0.00000100 C 9.34861900 0.07669000 0.00000100 * 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 Dec 11 17:13:10 2025 * Host name: cx3-5-22 * Process ID: 705790 * Working dir.: /var/tmp/pbs.1241354.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: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. 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 = C46-raman.inp | 1> # avogadro generated ORCA file | 2> # C46 | 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 4.23479100 8.33267100 -0.00000100 | 18> C 3.06062300 8.83131800 -0.00000100 | 19> C 1.82957600 9.16525900 -0.00000100 | 20> C 5.33015800 7.67895200 0.00000000 | 21> C 0.56434700 9.32819200 -0.00000100 | 22> C 6.32646400 6.88228500 0.00000000 | 23> C -0.71120400 9.31719900 -0.00000100 | 24> C 7.20510500 5.95752100 0.00000000 | 25> C -1.97345500 9.13263200 -0.00000100 | 26> C 7.94947300 4.92164000 0.00000000 | 27> C 8.54628700 3.79421800 0.00000100 | 28> C -3.19874200 8.77811300 0.00000000 | 29> C 8.98252000 2.59548100 0.00000100 | 30> C -4.36444600 8.25998000 0.00000000 | 31> C 9.25199000 1.34864200 0.00000100 | 32> C -5.44883000 7.58821200 0.00000000 | 33> C -9.34484400 -0.07909000 0.00000100 | 34> C -9.24843000 -1.35105800 0.00000100 | 35> C -8.97968700 -2.59805100 0.00000000 | 36> C -9.26701100 1.19416000 0.00000100 | 37> C -8.54312300 -3.79666100 0.00000000 | 38> C -7.94692100 -4.92440900 0.00000000 | 39> C -9.01711400 2.44506700 0.00000100 | 40> C -7.20248100 -5.96022200 0.00000000 | 41> C -8.59948500 3.65040000 0.00000100 | 42> C -8.02197500 4.78782700 0.00000100 | 43> C -6.32372500 -6.88491600 0.00000000 | 44> C -7.29503900 5.83601600 0.00000000 | 45> C -5.32730800 -7.68138300 -0.00000100 | 46> C -6.43198500 6.77536100 0.00000000 | 47> C -4.23177900 -8.33493400 -0.00000100 | 48> C 5.45235700 -7.58976800 0.00000000 | 49> C 6.43562800 -6.77710500 0.00000000 | 50> C 7.29945500 -5.83845400 0.00000000 | 51> C 4.36776900 -8.26127200 0.00000000 | 52> C 8.02611700 -4.79008300 0.00000000 | 53> C 3.20202400 -8.77920600 0.00000000 | 54> C 8.60407100 -3.65289300 0.00000000 | 55> C 1.97665900 -9.13364000 0.00000000 | 56> C 9.02151500 -2.44749500 0.00000100 | 57> C 0.71449000 -9.31838100 -0.00000100 | 58> C -0.56112400 -9.32952400 -0.00000100 | 59> C 9.27146300 -1.19660100 0.00000100 | 60> C -1.82633400 -9.16692300 -0.00000100 | 61> C -3.05751300 -8.83321400 -0.00000100 | 62> C 9.34861900 0.07669000 0.00000100 | 63> * | 64> | 65> | 66> | 67> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.234791 8.332671 -0.000001 C 3.060623 8.831318 -0.000001 C 1.829576 9.165259 -0.000001 C 5.330158 7.678952 0.000000 C 0.564347 9.328192 -0.000001 C 6.326464 6.882285 0.000000 C -0.711204 9.317199 -0.000001 C 7.205105 5.957521 0.000000 C -1.973455 9.132632 -0.000001 C 7.949473 4.921640 0.000000 C 8.546287 3.794218 0.000001 C -3.198742 8.778113 0.000000 C 8.982520 2.595481 0.000001 C -4.364446 8.259980 0.000000 C 9.251990 1.348642 0.000001 C -5.448830 7.588212 0.000000 C -9.344844 -0.079090 0.000001 C -9.248430 -1.351058 0.000001 C -8.979687 -2.598051 0.000000 C -9.267011 1.194160 0.000001 C -8.543123 -3.796661 0.000000 C -7.946921 -4.924409 0.000000 C -9.017114 2.445067 0.000001 C -7.202481 -5.960222 0.000000 C -8.599485 3.650400 0.000001 C -8.021975 4.787827 0.000001 C -6.323725 -6.884916 0.000000 C -7.295039 5.836016 0.000000 C -5.327308 -7.681383 -0.000001 C -6.431985 6.775361 0.000000 C -4.231779 -8.334934 -0.000001 C 5.452357 -7.589768 0.000000 C 6.435628 -6.777105 0.000000 C 7.299455 -5.838454 0.000000 C 4.367769 -8.261272 0.000000 C 8.026117 -4.790083 0.000000 C 3.202024 -8.779206 0.000000 C 8.604071 -3.652893 0.000000 C 1.976659 -9.133640 0.000000 C 9.021515 -2.447495 0.000001 C 0.714490 -9.318381 -0.000001 C -0.561124 -9.329524 -0.000001 C 9.271463 -1.196601 0.000001 C -1.826334 -9.166923 -0.000001 C -3.057513 -8.833214 -0.000001 C 9.348619 0.076690 0.000001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.002595 15.746466 -0.000002 1 C 6.0000 0 12.011 5.783739 16.688772 -0.000002 2 C 6.0000 0 12.011 3.457398 17.319829 -0.000002 3 C 6.0000 0 12.011 10.072539 14.511116 0.000000 4 C 6.0000 0 12.011 1.066461 17.627728 -0.000002 5 C 6.0000 0 12.011 11.955284 13.005634 0.000000 6 C 6.0000 0 12.011 -1.343981 17.606954 -0.000002 7 C 6.0000 0 12.011 13.615675 11.258083 0.000000 8 C 6.0000 0 12.011 -3.729289 17.258173 -0.000002 9 C 6.0000 0 12.011 15.022327 9.300552 0.000000 10 C 6.0000 0 12.011 16.150142 7.170033 0.000002 11 C 6.0000 0 12.011 -6.044746 16.588230 0.000000 12 C 6.0000 0 12.011 16.974503 4.904748 0.000002 13 C 6.0000 0 12.011 -8.247608 15.609100 0.000000 14 C 6.0000 0 12.011 17.483727 2.548564 0.000002 15 C 6.0000 0 12.011 -10.296796 14.339643 0.000000 16 C 6.0000 0 12.011 -17.659196 -0.149458 0.000002 17 C 6.0000 0 12.011 -17.477000 -2.553130 0.000002 18 C 6.0000 0 12.011 -16.969149 -4.909605 0.000000 19 C 6.0000 0 12.011 -17.512113 2.256635 0.000002 20 C 6.0000 0 12.011 -16.144163 -7.174650 0.000000 21 C 6.0000 0 12.011 -15.017504 -9.305784 0.000000 22 C 6.0000 0 12.011 -17.039876 4.620507 0.000002 23 C 6.0000 0 12.011 -13.610717 -11.263187 0.000000 24 C 6.0000 0 12.011 -16.250672 6.898256 0.000002 25 C 6.0000 0 12.011 -15.159336 9.047682 0.000002 26 C 6.0000 0 12.011 -11.950108 -13.010606 0.000000 27 C 6.0000 0 12.011 -13.785626 11.028472 0.000000 28 C 6.0000 0 12.011 -10.067153 -14.515710 -0.000002 29 C 6.0000 0 12.011 -12.154690 12.803577 0.000000 30 C 6.0000 0 12.011 -7.996903 -15.750743 -0.000002 31 C 6.0000 0 12.011 10.303462 -14.342583 0.000000 32 C 6.0000 0 12.011 12.161574 -12.806872 0.000000 33 C 6.0000 0 12.011 13.793971 -11.033079 0.000000 34 C 6.0000 0 12.011 8.253887 -15.611542 0.000000 35 C 6.0000 0 12.011 15.167163 -9.051945 0.000000 36 C 6.0000 0 12.011 6.050948 -16.590295 0.000000 37 C 6.0000 0 12.011 16.259338 -6.902967 0.000000 38 C 6.0000 0 12.011 3.735344 -17.260078 0.000000 39 C 6.0000 0 12.011 17.048193 -4.625095 0.000002 40 C 6.0000 0 12.011 1.350190 -17.609188 -0.000002 41 C 6.0000 0 12.011 -1.060371 -17.630245 -0.000002 42 C 6.0000 0 12.011 17.520526 -2.261248 0.000002 43 C 6.0000 0 12.011 -3.451271 -17.322974 -0.000002 44 C 6.0000 0 12.011 -5.777862 -16.692355 -0.000002 45 C 6.0000 0 12.011 17.666330 0.144923 0.000002 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.275664267287 0.00000000 0.00000000 C 2 1 0 1.275536478385 172.16713718 0.00000000 C 1 2 3 1.275608637338 172.18110986 0.00000000 C 3 2 1 1.275676912439 172.16086722 0.00000000 C 4 1 2 1.275658243624 172.18234801 0.00000000 C 5 3 2 1.275598369257 172.16820350 0.00000000 C 6 4 1 1.275616894909 172.18150855 0.00000000 C 7 5 3 1.275673376884 172.17491028 0.00000000 C 8 6 4 1.275591300372 172.16548669 0.00000000 C 10 8 6 1.275643883175 172.19459204 0.00000000 C 9 7 5 1.275543787461 172.18183394 0.00000000 C 11 10 8 1.275644788120 172.10194918 0.00000000 C 12 9 7 1.275667519891 172.17280565 0.00000000 C 13 11 10 1.275625953335 172.19836199 0.00000000 C 14 12 9 1.275602173595 172.18631283 0.00000000 C 16 14 12 8.600374703895 148.71456874 0.00000000 C 17 16 14 1.275616812534 148.72866666 0.00000000 C 18 17 16 1.275623119146 172.17271583 0.00000000 C 17 16 14 1.275626723767 23.43855177 179.99997368 C 19 18 17 1.275638686383 172.14906247 0.00000000 C 21 19 18 1.275645866339 172.14901510 0.00000000 C 20 17 16 1.275624095593 172.20069687 0.00000000 C 22 21 19 1.275578098185 172.15903877 0.00000000 C 23 20 17 1.275633812083 172.18700683 0.00000000 C 25 23 20 1.275640223742 172.19196022 0.00000000 C 24 22 21 1.275645366539 172.16398520 0.00000000 C 26 25 23 1.275592461493 172.17650641 0.00000000 C 27 24 22 1.275620053142 172.17728910 0.00000000 C 28 26 25 1.275629740928 172.16567193 0.00000000 C 29 27 24 1.275661671229 172.18226932 0.00000000 C 15 13 11 9.712485998074 144.77477655 0.00000000 C 32 15 13 1.275634356315 27.39674845 179.99998025 C 33 32 15 1.275642107227 172.19628590 0.00000000 C 32 15 13 1.275636606468 144.79289099 0.00000000 C 34 33 32 1.275585910821 172.10424377 0.00000000 C 35 32 15 1.275624174034 172.19230261 0.00000000 C 36 34 33 1.275630009923 172.21387946 0.00000000 C 37 35 32 1.275595093900 172.17708014 0.00000000 C 38 36 34 1.275634677931 172.16055192 0.00000000 C 39 37 35 1.275617427618 172.19474125 0.00000000 C 41 39 37 1.275662668359 172.17335677 0.00000000 C 40 38 36 1.275621339560 172.19817480 0.00000000 C 42 41 39 1.275615705964 172.17617200 0.00000000 C 44 42 41 1.275603161929 172.15779561 0.00000000 C 15 13 11 1.275617126706 172.14902132 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.410656104002 0.00000000 0.00000000 C 2 1 0 2.410414617973 172.16713718 0.00000000 C 1 2 3 2.410550978633 172.18110986 0.00000000 C 3 2 1 2.410679999876 172.16086722 0.00000000 C 4 1 2 2.410644720928 172.18234801 0.00000000 C 5 3 2 2.410531574771 172.16820350 0.00000000 C 6 4 1 2.410566583181 172.18150855 0.00000000 C 7 5 3 2.410673318645 172.17491028 0.00000000 C 8 6 4 2.410518216516 172.16548669 0.00000000 C 10 8 6 2.410617583612 172.19459204 0.00000000 C 9 7 5 2.410428430126 172.18183394 0.00000000 C 11 10 8 2.410619293711 172.10194918 0.00000000 C 12 9 7 2.410662250533 172.17280565 0.00000000 C 13 11 10 2.410583701125 172.19836199 0.00000000 C 14 12 9 2.410538763929 172.18631283 0.00000000 C 16 14 12 16.252352839466 148.71456874 0.00000000 C 17 16 14 2.410566427515 148.72866666 0.00000000 C 18 17 16 2.410578345284 172.17271583 0.00000000 C 17 16 14 2.410585157031 23.43855177 179.99997368 C 19 18 17 2.410607763098 172.14906247 0.00000000 C 21 19 18 2.410621331250 172.14901510 0.00000000 C 20 17 16 2.410580190502 172.20069687 0.00000000 C 22 21 19 2.410493267998 172.15903877 0.00000000 C 23 20 17 2.410598552007 172.18700683 0.00000000 C 25 23 20 2.410610668287 172.19196022 0.00000000 C 24 22 21 2.410620386764 172.16398520 0.00000000 C 26 25 23 2.410520410716 172.17650641 0.00000000 C 27 24 22 2.410572551377 172.17728910 0.00000000 C 28 26 25 2.410590858640 172.16567193 0.00000000 C 29 27 24 2.410651198163 172.18226932 0.00000000 C 15 13 11 18.353938615905 144.77477655 0.00000000 C 32 15 13 2.410599580455 27.39674845 179.99998025 C 33 32 15 2.410614227557 172.19628590 0.00000000 C 32 15 13 2.410603832628 144.79289099 0.00000000 C 34 33 32 2.410508031740 172.10424377 0.00000000 C 35 32 15 2.410580338735 172.19230261 0.00000000 C 36 34 33 2.410591366966 172.21387946 0.00000000 C 37 35 32 2.410525385244 172.17708014 0.00000000 C 38 36 34 2.410600188223 172.16055192 0.00000000 C 39 37 35 2.410567589855 172.19474125 0.00000000 C 41 39 37 2.410653082466 172.17335677 0.00000000 C 40 38 36 2.410574982354 172.19817480 0.00000000 C 42 41 39 2.410564336400 172.17617200 0.00000000 C 44 42 41 2.410540631609 172.15779561 0.00000000 C 15 13 11 2.410567021213 172.14902132 0.00000000 --------------------- 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 --------------------------------- 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 Checking for AutoStart: The File: C46-raman.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * 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 ... 46 Number of basis functions ... 874 Number of shells ... 414 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 ... 1380 # of shells in Aux-J ... 552 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 = 414 => 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 ... 85905 Shell pairs after pre-screening ... 25392 Total number of primitive shell pairs ... 344218 Primitive shell pairs kept ... 61502 la=0 lb=0: 7176 shell pairs la=1 lb=0: 10166 shell pairs la=1 lb=1: 3588 shell pairs la=2 lb=0: 2438 shell pairs la=2 lb=1: 1794 shell pairs la=2 lb=2: 230 shell pairs Checking whether 4 symmetric matrices of dimension 874 fit in memory :Max Core in MB = 7500.00 MB in use = 33.14 MB left = 7466.86 MB needed = 11.67 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2714.316370954526 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.650e-11 Time for diagonalization ... 0.146 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 1 Smallest eigenvalue above threshold ... 5.350e-06 Time for construction of square roots ... 0.116 sec Total time needed ... 0.274 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 ... 278861 Total number of batches ... 4370 Average number of points per batch ... 63 Average number of grid points per atom ... 6062 Grids setup in 1.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 75.3 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 .... 1380 General Settings: Integral files IntName .... C46-raman Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 276 Basis Dimension Dim .... 874 Nuclear Repulsion ENuc .... 2714.3163709545 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-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: MOREAD --------------------- Guess MOs are being read from file: C46-raman.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (C46-raman.en.tmp) **** Finished Guess after 9.1 sec Maximum memory used throughout the entire GUESS-calculation: 65.4 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1751.2512397504488035 0.00e+00 4.46e-07 1.41e-06 5.16e-08 1.9 *** Restarting incremental Fock matrix formation *** 2 -1751.2512397504542605 -5.46e-12 1.85e-07 5.18e-07 6.57e-08 1.0 3 -1751.2512397504651744 -1.09e-11 8.46e-08 2.89e-07 9.41e-08 0.9 4 -1751.2512397504642649 9.09e-13 8.91e-08 2.03e-07 2.86e-08 0.9 5 -1751.2512397504697219 -5.46e-12 4.45e-08 1.21e-07 5.55e-08 0.9 6 -1751.2512397504624460 7.28e-12 5.85e-08 1.08e-07 1.60e-08 1.0 7 -1751.2512397504660839 -3.64e-12 2.55e-08 4.97e-08 3.33e-08 1.0 8 -1751.2512397504660839 0.00e+00 2.08e-08 3.89e-08 5.89e-09 1.1 ***Energy convergence achieved*** 9 -1751.2512397504578985 8.19e-12 1.32e-08 2.52e-08 7.35e-09 1.3 10 -1751.2512397504642649 -6.37e-12 1.96e-09 3.62e-09 1.65e-09 1.1 11 -1751.2512397504651744 -9.09e-13 4.48e-09 6.29e-09 1.84e-09 1.6 12 -1751.2512397504615365 3.64e-12 0.00e+00 0.00e+00 9.99e-10 0.8 ***RMSP convergence achieved*** ***MAXP convergence achieved*** ***Gradient convergence achieved*** ***Orbital Rotation convergence achieved*** 13 -1751.2512397504615365 0.00e+00 0.00e+00 0.00e+00 9.99e-10 1.0 ***Energy convergence achieved*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (C46-raman.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1751.25123975046154 Eh -47653.96891 eV Components: Nuclear Repulsion : 2714.31637095452606 Eh 73860.30344 eV Electronic Energy : -4465.56761070498760 Eh -121514.27235 eV One Electron Energy: -7744.21360787288268 Eh -210730.76562 eV Two Electron Energy: 3278.64599716789508 Eh 89216.49326 eV Virial components: Potential Energy : -3495.27083580591261 Eh -95111.15480 eV Kinetic Energy : 1744.01959605545130 Eh 47457.18589 eV Virial Ratio : 2.00414653809588 DFT components: N(Alpha) : 137.999999624634 electrons N(Beta) : 137.999999624634 electrons N(Total) : 275.999999249268 electrons E(X) : -238.759942761741 Eh E(C) : -9.005248269821 Eh E(XC) : -247.765191031562 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 ... 6.7816e-07 Tolerance : 1.0000e-14 Last Orbital Gradient ... 9.9947e-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 -10.105025 -274.9717 1 2.0000 -10.105024 -274.9717 2 2.0000 -10.104995 -274.9709 3 2.0000 -10.104993 -274.9708 4 2.0000 -10.104992 -274.9708 5 2.0000 -10.104939 -274.9694 6 2.0000 -10.104937 -274.9693 7 2.0000 -10.104862 -274.9673 8 2.0000 -10.104862 -274.9673 9 2.0000 -10.104767 -274.9647 10 2.0000 -10.104765 -274.9646 11 2.0000 -10.104652 -274.9616 12 2.0000 -10.104651 -274.9615 13 2.0000 -10.104522 -274.9580 14 2.0000 -10.104522 -274.9580 15 2.0000 -10.104379 -274.9541 16 2.0000 -10.104379 -274.9541 17 2.0000 -10.104226 -274.9500 18 2.0000 -10.104226 -274.9500 19 2.0000 -10.104065 -274.9456 20 2.0000 -10.104065 -274.9456 21 2.0000 -10.103902 -274.9411 22 2.0000 -10.103899 -274.9411 23 2.0000 -10.103735 -274.9366 24 2.0000 -10.103732 -274.9365 25 2.0000 -10.103569 -274.9321 26 2.0000 -10.103568 -274.9321 27 2.0000 -10.103408 -274.9277 28 2.0000 -10.103407 -274.9277 29 2.0000 -10.103254 -274.9235 30 2.0000 -10.103253 -274.9235 31 2.0000 -10.103110 -274.9196 32 2.0000 -10.103110 -274.9196 33 2.0000 -10.102982 -274.9161 34 2.0000 -10.102982 -274.9161 35 2.0000 -10.102873 -274.9132 36 2.0000 -10.102871 -274.9131 37 2.0000 -10.102782 -274.9107 38 2.0000 -10.102781 -274.9106 39 2.0000 -10.102711 -274.9088 40 2.0000 -10.102710 -274.9087 41 2.0000 -10.102661 -274.9074 42 2.0000 -10.102660 -274.9074 43 2.0000 -10.102631 -274.9066 44 2.0000 -10.102630 -274.9065 45 2.0000 -10.102620 -274.9063 46 2.0000 -0.838034 -22.8041 47 2.0000 -0.837045 -22.7772 48 2.0000 -0.837043 -22.7771 49 2.0000 -0.834055 -22.6958 50 2.0000 -0.834054 -22.6958 51 2.0000 -0.829099 -22.5609 52 2.0000 -0.829095 -22.5608 53 2.0000 -0.822212 -22.3735 54 2.0000 -0.822211 -22.3735 55 2.0000 -0.813457 -22.1353 56 2.0000 -0.813450 -22.1351 57 2.0000 -0.802899 -21.8480 58 2.0000 -0.802896 -21.8479 59 2.0000 -0.790633 -21.5142 60 2.0000 -0.790633 -21.5142 61 2.0000 -0.776773 -21.1371 62 2.0000 -0.776771 -21.1370 63 2.0000 -0.761447 -20.7200 64 2.0000 -0.761445 -20.7200 65 2.0000 -0.744810 -20.2673 66 2.0000 -0.744807 -20.2672 67 2.0000 -0.727044 -19.7839 68 2.0000 -0.727038 -19.7837 69 2.0000 -0.708355 -19.2753 70 2.0000 -0.708354 -19.2753 71 2.0000 -0.688998 -18.7486 72 2.0000 -0.688994 -18.7485 73 2.0000 -0.669254 -18.2113 74 2.0000 -0.669252 -18.2113 75 2.0000 -0.649468 -17.6729 76 2.0000 -0.649463 -17.6728 77 2.0000 -0.630026 -17.1439 78 2.0000 -0.630025 -17.1439 79 2.0000 -0.611391 -16.6368 80 2.0000 -0.611389 -16.6367 81 2.0000 -0.594082 -16.1658 82 2.0000 -0.594078 -16.1657 83 2.0000 -0.578678 -15.7466 84 2.0000 -0.578677 -15.7466 85 2.0000 -0.565799 -15.3962 86 2.0000 -0.565797 -15.3961 87 2.0000 -0.556048 -15.1308 88 2.0000 -0.556047 -15.1308 89 2.0000 -0.549951 -14.9649 90 2.0000 -0.549950 -14.9649 91 2.0000 -0.547874 -14.9084 92 2.0000 -0.403523 -10.9804 93 2.0000 -0.403424 -10.9777 94 2.0000 -0.401917 -10.9367 95 2.0000 -0.401915 -10.9367 96 2.0000 -0.401824 -10.9342 97 2.0000 -0.401822 -10.9341 98 2.0000 -0.397088 -10.8053 99 2.0000 -0.397087 -10.8053 100 2.0000 -0.397021 -10.8035 101 2.0000 -0.397020 -10.8035 102 2.0000 -0.389040 -10.5863 103 2.0000 -0.389037 -10.5862 104 2.0000 -0.389017 -10.5857 105 2.0000 -0.389015 -10.5856 106 2.0000 -0.377811 -10.2808 107 2.0000 -0.377809 -10.2807 108 2.0000 -0.377772 -10.2797 109 2.0000 -0.377771 -10.2797 110 2.0000 -0.363411 -9.8889 111 2.0000 -0.363404 -9.8887 112 2.0000 -0.363295 -9.8858 113 2.0000 -0.363287 -9.8855 114 2.0000 -0.345821 -9.4103 115 2.0000 -0.345818 -9.4102 116 2.0000 -0.345612 -9.4046 117 2.0000 -0.345609 -9.4045 118 2.0000 -0.325063 -8.8454 119 2.0000 -0.325063 -8.8454 120 2.0000 -0.324752 -8.8369 121 2.0000 -0.324752 -8.8369 122 2.0000 -0.301169 -8.1952 123 2.0000 -0.301165 -8.1951 124 2.0000 -0.300754 -8.1839 125 2.0000 -0.300750 -8.1838 126 2.0000 -0.274170 -7.4605 127 2.0000 -0.274169 -7.4605 128 2.0000 -0.273665 -7.4468 129 2.0000 -0.273663 -7.4467 130 2.0000 -0.244126 -6.6430 131 2.0000 -0.244120 -6.6428 132 2.0000 -0.243568 -6.6278 133 2.0000 -0.243561 -6.6276 134 2.0000 -0.211097 -5.7443 135 2.0000 -0.211093 -5.7441 136 2.0000 -0.210565 -5.7298 137 2.0000 -0.210555 -5.7295 138 0.0000 -0.175178 -4.7668 139 0.0000 -0.175173 -4.7667 140 0.0000 -0.174802 -4.7566 141 0.0000 -0.174799 -4.7565 142 0.0000 -0.136507 -3.7145 143 0.0000 -0.136498 -3.7143 144 0.0000 -0.136488 -3.7140 145 0.0000 -0.136480 -3.7138 146 0.0000 -0.095997 -2.6122 147 0.0000 -0.095989 -2.6120 148 0.0000 -0.095184 -2.5901 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.000116 1 C : -0.000036 2 C : -0.000022 3 C : -0.000158 4 C : 0.000035 5 C : 0.000243 6 C : 0.000006 7 C : -0.000474 8 C : 0.000004 9 C : 0.000662 10 C : -0.000755 11 C : -0.000038 12 C : 0.000837 13 C : -0.000051 14 C : -0.000715 15 C : 0.000116 16 C : -0.000217 17 C : 0.000154 18 C : -0.000071 19 C : 0.000164 20 C : 0.000109 21 C : -0.000015 22 C : -0.000187 23 C : -0.000031 24 C : 0.000159 25 C : -0.000137 26 C : -0.000007 27 C : 0.000126 28 C : 0.000008 29 C : -0.000106 30 C : -0.000033 31 C : -0.000460 32 C : 0.000710 33 C : -0.000839 34 C : 0.000306 35 C : 0.000837 36 C : -0.000290 37 C : -0.000710 38 C : 0.000207 39 C : 0.000597 40 C : -0.000188 41 C : 0.000219 42 C : -0.000570 43 C : -0.000194 44 C : 0.000118 45 C : 0.000568 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.398227 s : 3.398227 pz : 0.985740 p : 2.560021 px : 0.670024 py : 0.904257 dz2 : 0.003272 d : 0.041636 dxz : 0.011307 dyz : 0.002966 dx2y2 : 0.012711 dxy : 0.011380 1 C s : 3.398210 s : 3.398210 pz : 0.985716 p : 2.560188 px : 0.631300 py : 0.943173 dz2 : 0.003272 d : 0.041638 dxz : 0.012694 dyz : 0.001581 dx2y2 : 0.011529 dxy : 0.012562 2 C s : 3.398082 s : 3.398082 pz : 0.985731 p : 2.560302 px : 0.604068 py : 0.970503 dz2 : 0.003272 d : 0.041638 dxz : 0.013667 dyz : 0.000607 dx2y2 : 0.010498 dxy : 0.013594 3 C s : 3.398482 s : 3.398482 pz : 0.985711 p : 2.560040 px : 0.717550 py : 0.856779 dz2 : 0.003272 d : 0.041636 dxz : 0.009615 dyz : 0.004658 dx2y2 : 0.013696 dxy : 0.010394 4 C s : 3.398102 s : 3.398102 pz : 0.985719 p : 2.560228 px : 0.590275 py : 0.984233 dz2 : 0.003272 d : 0.041635 dxz : 0.014155 dyz : 0.000119 dx2y2 : 0.009917 dxy : 0.014173 5 C s : 3.398068 s : 3.398068 pz : 0.985751 p : 2.560052 px : 0.770277 py : 0.804024 dz2 : 0.003272 d : 0.041637 dxz : 0.007739 dyz : 0.006534 dx2y2 : 0.014205 dxy : 0.009887 6 C s : 3.398266 s : 3.398266 pz : 0.985729 p : 2.560092 px : 0.591094 py : 0.983269 dz2 : 0.003272 d : 0.041636 dxz : 0.014122 dyz : 0.000152 dx2y2 : 0.009958 dxy : 0.014133 7 C s : 3.398722 s : 3.398722 pz : 0.985685 p : 2.560115 px : 0.824292 py : 0.750137 dz2 : 0.003272 d : 0.041638 dxz : 0.005817 dyz : 0.008458 dx2y2 : 0.014083 dxy : 0.010008 8 C s : 3.398342 s : 3.398342 pz : 0.985723 p : 2.560016 px : 0.606442 py : 0.967850 dz2 : 0.003272 d : 0.041638 dxz : 0.013572 dyz : 0.000702 dx2y2 : 0.010606 dxy : 0.013485 9 C s : 3.397685 s : 3.397685 pz : 0.985786 p : 2.560015 px : 0.875379 py : 0.698851 dz2 : 0.003272 d : 0.041638 dxz : 0.003993 dyz : 0.010281 dx2y2 : 0.013372 dxy : 0.010721 10 C s : 3.398157 s : 3.398157 pz : 0.985656 p : 2.560964 px : 0.920436 py : 0.654872 dz2 : 0.003271 d : 0.041633 dxz : 0.002398 dyz : 0.011876 dx2y2 : 0.012265 dxy : 0.011823 11 C s : 3.398283 s : 3.398283 pz : 0.985726 p : 2.560116 px : 0.635416 py : 0.938974 dz2 : 0.003272 d : 0.041639 dxz : 0.012545 dyz : 0.001730 dx2y2 : 0.011673 dxy : 0.012420 12 C s : 3.397532 s : 3.397532 pz : 0.985798 p : 2.559995 px : 0.955080 py : 0.619116 dz2 : 0.003272 d : 0.041637 dxz : 0.001155 dyz : 0.013119 dx2y2 : 0.011098 dxy : 0.012994 13 C s : 3.398460 s : 3.398460 pz : 0.985719 p : 2.559955 px : 0.675402 py : 0.898833 dz2 : 0.003272 d : 0.041635 dxz : 0.011116 dyz : 0.003158 dx2y2 : 0.012848 dxy : 0.011243 14 C s : 3.398764 s : 3.398764 pz : 0.985669 p : 2.560316 px : 0.977434 py : 0.597213 dz2 : 0.003272 d : 0.041635 dxz : 0.000361 dyz : 0.013913 dx2y2 : 0.010210 dxy : 0.013879 15 C s : 3.398368 s : 3.398368 pz : 0.985739 p : 2.559879 px : 0.723625 py : 0.850515 dz2 : 0.003272 d : 0.041637 dxz : 0.009396 dyz : 0.004878 dx2y2 : 0.013789 dxy : 0.010303 16 C s : 3.398428 s : 3.398428 pz : 0.985702 p : 2.560152 px : 0.985626 py : 0.588825 dz2 : 0.003272 d : 0.041636 dxz : 0.000069 dyz : 0.014205 dx2y2 : 0.009856 dxy : 0.014235 17 C s : 3.398029 s : 3.398029 pz : 0.985743 p : 2.560179 px : 0.977436 py : 0.597000 dz2 : 0.003272 d : 0.041637 dxz : 0.000359 dyz : 0.013915 dx2y2 : 0.010208 dxy : 0.013884 18 C s : 3.397970 s : 3.397970 pz : 0.985716 p : 2.560465 px : 0.955178 py : 0.619571 dz2 : 0.003272 d : 0.041635 dxz : 0.001154 dyz : 0.013120 dx2y2 : 0.011097 dxy : 0.012993 19 C s : 3.398389 s : 3.398389 pz : 0.985745 p : 2.559810 px : 0.979030 py : 0.595034 dz2 : 0.003272 d : 0.041637 dxz : 0.000302 dyz : 0.013972 dx2y2 : 0.010141 dxy : 0.013951 20 C s : 3.397764 s : 3.397764 pz : 0.985736 p : 2.560492 px : 0.920340 py : 0.654416 dz2 : 0.003271 d : 0.041635 dxz : 0.002396 dyz : 0.011877 dx2y2 : 0.012265 dxy : 0.011825 21 C s : 3.398029 s : 3.398029 pz : 0.985722 p : 2.560349 px : 0.875609 py : 0.699018 dz2 : 0.003272 d : 0.041637 dxz : 0.003991 dyz : 0.010284 dx2y2 : 0.013368 dxy : 0.010722 22 C s : 3.398629 s : 3.398629 pz : 0.985711 p : 2.559923 px : 0.958323 py : 0.615888 dz2 : 0.003272 d : 0.041636 dxz : 0.001040 dyz : 0.013234 dx2y2 : 0.010977 dxy : 0.013113 23 C s : 3.398159 s : 3.398159 pz : 0.985729 p : 2.560234 px : 0.824287 py : 0.750217 dz2 : 0.003272 d : 0.041638 dxz : 0.005818 dyz : 0.008456 dx2y2 : 0.014084 dxy : 0.010007 24 C s : 3.398312 s : 3.398312 pz : 0.985738 p : 2.559893 px : 0.924911 py : 0.649244 dz2 : 0.003272 d : 0.041637 dxz : 0.002229 dyz : 0.012044 dx2y2 : 0.012125 dxy : 0.011967 25 C s : 3.398399 s : 3.398399 pz : 0.985716 p : 2.560101 px : 0.881405 py : 0.692980 dz2 : 0.003272 d : 0.041637 dxz : 0.003782 dyz : 0.010493 dx2y2 : 0.013249 dxy : 0.010842 26 C s : 3.398301 s : 3.398301 pz : 0.985723 p : 2.560071 px : 0.770224 py : 0.804123 dz2 : 0.003272 d : 0.041636 dxz : 0.007741 dyz : 0.006533 dx2y2 : 0.014203 dxy : 0.009887 27 C s : 3.397953 s : 3.397953 pz : 0.985736 p : 2.560283 px : 0.830805 py : 0.743742 dz2 : 0.003272 d : 0.041638 dxz : 0.005585 dyz : 0.008689 dx2y2 : 0.014026 dxy : 0.010066 28 C s : 3.398309 s : 3.398309 pz : 0.985735 p : 2.560047 px : 0.717492 py : 0.856821 dz2 : 0.003272 d : 0.041636 dxz : 0.009617 dyz : 0.004656 dx2y2 : 0.013697 dxy : 0.010394 29 C s : 3.398152 s : 3.398152 pz : 0.985715 p : 2.560320 px : 0.776921 py : 0.797684 dz2 : 0.003272 d : 0.041634 dxz : 0.007505 dyz : 0.006768 dx2y2 : 0.014222 dxy : 0.009867 30 C s : 3.398298 s : 3.398298 pz : 0.985717 p : 2.560100 px : 0.670022 py : 0.904361 dz2 : 0.003272 d : 0.041635 dxz : 0.011310 dyz : 0.002963 dx2y2 : 0.012708 dxy : 0.011382 31 C s : 3.398973 s : 3.398973 pz : 0.985692 p : 2.559853 px : 0.723561 py : 0.850600 dz2 : 0.003272 d : 0.041635 dxz : 0.009399 dyz : 0.004875 dx2y2 : 0.013786 dxy : 0.010303 32 C s : 3.397695 s : 3.397695 pz : 0.985783 p : 2.559958 px : 0.776487 py : 0.797687 dz2 : 0.003272 d : 0.041637 dxz : 0.007512 dyz : 0.006761 dx2y2 : 0.014225 dxy : 0.009867 33 C s : 3.398255 s : 3.398255 pz : 0.985653 p : 2.560949 px : 0.831011 py : 0.744284 dz2 : 0.003271 d : 0.041635 dxz : 0.005590 dyz : 0.008685 dx2y2 : 0.014024 dxy : 0.010065 34 C s : 3.398157 s : 3.398157 pz : 0.985749 p : 2.559899 px : 0.675301 py : 0.898849 dz2 : 0.003272 d : 0.041638 dxz : 0.011118 dyz : 0.003155 dx2y2 : 0.012847 dxy : 0.011245 35 C s : 3.397745 s : 3.397745 pz : 0.985797 p : 2.559779 px : 0.881281 py : 0.692700 dz2 : 0.003272 d : 0.041640 dxz : 0.003782 dyz : 0.010492 dx2y2 : 0.013251 dxy : 0.010842 36 C s : 3.398583 s : 3.398583 pz : 0.985703 p : 2.560070 px : 0.635338 py : 0.939029 dz2 : 0.003272 d : 0.041637 dxz : 0.012546 dyz : 0.001729 dx2y2 : 0.011671 dxy : 0.012419 37 C s : 3.398933 s : 3.398933 pz : 0.985667 p : 2.560142 px : 0.924950 py : 0.649526 dz2 : 0.003272 d : 0.041634 dxz : 0.002231 dyz : 0.012043 dx2y2 : 0.012125 dxy : 0.011964 38 C s : 3.398314 s : 3.398314 pz : 0.985747 p : 2.559840 px : 0.606286 py : 0.967807 dz2 : 0.003272 d : 0.041639 dxz : 0.013572 dyz : 0.000702 dx2y2 : 0.010606 dxy : 0.013487 39 C s : 3.397879 s : 3.397879 pz : 0.985774 p : 2.559885 px : 0.958286 py : 0.615825 dz2 : 0.003272 d : 0.041638 dxz : 0.001040 dyz : 0.013234 dx2y2 : 0.010977 dxy : 0.013116 40 C s : 3.398453 s : 3.398453 pz : 0.985704 p : 2.560100 px : 0.591095 py : 0.983301 dz2 : 0.003272 d : 0.041635 dxz : 0.014121 dyz : 0.000152 dx2y2 : 0.009958 dxy : 0.014131 41 C s : 3.397995 s : 3.397995 pz : 0.985744 p : 2.560149 px : 0.590194 py : 0.984211 dz2 : 0.003272 d : 0.041636 dxz : 0.014155 dyz : 0.000118 dx2y2 : 0.009917 dxy : 0.014175 42 C s : 3.398767 s : 3.398767 pz : 0.985686 p : 2.560167 px : 0.979087 py : 0.595394 dz2 : 0.003272 d : 0.041635 dxz : 0.000302 dyz : 0.013972 dx2y2 : 0.010139 dxy : 0.013950 43 C s : 3.398238 s : 3.398238 pz : 0.985707 p : 2.560319 px : 0.604046 py : 0.970566 dz2 : 0.003272 d : 0.041637 dxz : 0.013669 dyz : 0.000606 dx2y2 : 0.010496 dxy : 0.013595 44 C s : 3.398097 s : 3.398097 pz : 0.985740 p : 2.560147 px : 0.631209 py : 0.943198 dz2 : 0.003272 d : 0.041639 dxz : 0.012696 dyz : 0.001579 dx2y2 : 0.011528 dxy : 0.012565 45 C s : 3.397799 s : 3.397799 pz : 0.985766 p : 2.559994 px : 0.985594 py : 0.588634 dz2 : 0.003272 d : 0.041639 dxz : 0.000069 dyz : 0.014205 dx2y2 : 0.009856 dxy : 0.014237 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.000018 1 C : -0.000014 2 C : 0.000006 3 C : -0.000019 4 C : -0.000000 5 C : 0.000024 6 C : 0.000010 7 C : -0.000039 8 C : -0.000007 9 C : 0.000050 10 C : -0.000053 11 C : -0.000001 12 C : 0.000060 13 C : -0.000006 14 C : -0.000050 15 C : 0.000010 16 C : -0.000019 17 C : 0.000015 18 C : -0.000009 19 C : 0.000015 20 C : 0.000017 21 C : -0.000007 22 C : -0.000020 23 C : 0.000004 24 C : 0.000014 25 C : -0.000013 26 C : -0.000006 27 C : 0.000008 28 C : 0.000008 29 C : -0.000008 30 C : -0.000008 31 C : -0.000033 32 C : 0.000051 33 C : -0.000061 34 C : 0.000023 35 C : 0.000059 36 C : -0.000027 37 C : -0.000048 38 C : 0.000016 39 C : 0.000040 40 C : -0.000015 41 C : 0.000023 42 C : -0.000041 43 C : -0.000019 44 C : 0.000011 45 C : 0.000041 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.871286 s : 2.871286 pz : 0.973584 p : 3.051422 px : 1.077845 py : 0.999993 dz2 : 0.006041 d : 0.077275 dxz : 0.020952 dyz : 0.005472 dx2y2 : 0.023731 dxy : 0.021078 1 C s : 2.871271 s : 2.871271 pz : 0.973565 p : 3.051459 px : 1.090794 py : 0.987100 dz2 : 0.006042 d : 0.077284 dxz : 0.023527 dyz : 0.002903 dx2y2 : 0.021376 dxy : 0.023436 2 C s : 2.871276 s : 2.871276 pz : 0.973577 p : 3.051435 px : 1.099878 py : 0.977980 dz2 : 0.006042 d : 0.077283 dxz : 0.025332 dyz : 0.001095 dx2y2 : 0.019318 dxy : 0.025495 3 C s : 2.871282 s : 2.871282 pz : 0.973567 p : 3.051462 px : 1.062069 py : 1.015826 dz2 : 0.006042 d : 0.077275 dxz : 0.017813 dyz : 0.008614 dx2y2 : 0.025697 dxy : 0.019110 4 C s : 2.871285 s : 2.871285 pz : 0.973567 p : 3.051441 px : 1.104422 py : 0.973452 dz2 : 0.006042 d : 0.077274 dxz : 0.026237 dyz : 0.000189 dx2y2 : 0.018160 dxy : 0.026647 5 C s : 2.871288 s : 2.871288 pz : 0.973586 p : 3.051414 px : 1.044537 py : 1.033291 dz2 : 0.006041 d : 0.077275 dxz : 0.014330 dyz : 0.012095 dx2y2 : 0.026710 dxy : 0.018099 6 C s : 2.871285 s : 2.871285 pz : 0.973579 p : 3.051430 px : 1.104116 py : 0.973735 dz2 : 0.006042 d : 0.077276 dxz : 0.026175 dyz : 0.000250 dx2y2 : 0.018241 dxy : 0.026569 7 C s : 2.871271 s : 2.871271 pz : 0.973560 p : 3.051486 px : 1.026652 py : 1.051275 dz2 : 0.006042 d : 0.077282 dxz : 0.010764 dyz : 0.015665 dx2y2 : 0.026469 dxy : 0.018341 8 C s : 2.871274 s : 2.871274 pz : 0.973567 p : 3.051453 px : 1.098987 py : 0.978899 dz2 : 0.006042 d : 0.077280 dxz : 0.025156 dyz : 0.001272 dx2y2 : 0.019535 dxy : 0.025276 9 C s : 2.871281 s : 2.871281 pz : 0.973590 p : 3.051388 px : 1.009537 py : 1.068261 dz2 : 0.006042 d : 0.077281 dxz : 0.007379 dyz : 0.019048 dx2y2 : 0.025047 dxy : 0.019766 10 C s : 2.871289 s : 2.871289 pz : 0.973556 p : 3.051491 px : 0.994769 py : 1.083166 dz2 : 0.006042 d : 0.077273 dxz : 0.004418 dyz : 0.022007 dx2y2 : 0.022844 dxy : 0.021963 11 C s : 2.871274 s : 2.871274 pz : 0.973576 p : 3.051444 px : 1.089399 py : 0.988469 dz2 : 0.006042 d : 0.077284 dxz : 0.023249 dyz : 0.003179 dx2y2 : 0.021663 dxy : 0.023151 12 C s : 2.871289 s : 2.871289 pz : 0.973596 p : 3.051373 px : 0.983026 py : 1.094751 dz2 : 0.006041 d : 0.077277 dxz : 0.002111 dyz : 0.024314 dx2y2 : 0.020517 dxy : 0.024294 13 C s : 2.871283 s : 2.871283 pz : 0.973569 p : 3.051450 px : 1.076065 py : 1.001816 dz2 : 0.006042 d : 0.077273 dxz : 0.020597 dyz : 0.005828 dx2y2 : 0.024002 dxy : 0.020804 14 C s : 2.871278 s : 2.871278 pz : 0.973556 p : 3.051496 px : 0.975774 py : 1.102166 dz2 : 0.006042 d : 0.077277 dxz : 0.000638 dyz : 0.025789 dx2y2 : 0.018743 dxy : 0.026064 15 C s : 2.871284 s : 2.871284 pz : 0.973583 p : 3.051429 px : 1.060007 py : 1.017839 dz2 : 0.006042 d : 0.077277 dxz : 0.017406 dyz : 0.009020 dx2y2 : 0.025881 dxy : 0.018928 16 C s : 2.871279 s : 2.871279 pz : 0.973563 p : 3.051462 px : 0.973009 py : 1.104890 dz2 : 0.006042 d : 0.077277 dxz : 0.000097 dyz : 0.026330 dx2y2 : 0.018038 dxy : 0.026771 17 C s : 2.871281 s : 2.871281 pz : 0.973580 p : 3.051424 px : 0.975657 py : 1.102187 dz2 : 0.006042 d : 0.077280 dxz : 0.000635 dyz : 0.025791 dx2y2 : 0.018741 dxy : 0.026071 18 C s : 2.871285 s : 2.871285 pz : 0.973570 p : 3.051448 px : 0.983113 py : 1.094765 dz2 : 0.006042 d : 0.077277 dxz : 0.002110 dyz : 0.024316 dx2y2 : 0.020513 dxy : 0.024295 19 C s : 2.871281 s : 2.871281 pz : 0.973580 p : 3.051427 px : 0.975134 py : 1.102712 dz2 : 0.006042 d : 0.077277 dxz : 0.000529 dyz : 0.025897 dx2y2 : 0.018606 dxy : 0.026204 20 C s : 2.871290 s : 2.871290 pz : 0.973582 p : 3.051417 px : 0.994665 py : 1.083170 dz2 : 0.006041 d : 0.077275 dxz : 0.004414 dyz : 0.022010 dx2y2 : 0.022842 dxy : 0.021967 21 C s : 2.871277 s : 2.871277 pz : 0.973568 p : 3.051449 px : 1.009578 py : 1.068304 dz2 : 0.006042 d : 0.077281 dxz : 0.007375 dyz : 0.019053 dx2y2 : 0.025044 dxy : 0.019767 22 C s : 2.871280 s : 2.871280 pz : 0.973569 p : 3.051465 px : 0.982073 py : 1.095823 dz2 : 0.006042 d : 0.077275 dxz : 0.001899 dyz : 0.024527 dx2y2 : 0.020274 dxy : 0.024533 23 C s : 2.871277 s : 2.871277 pz : 0.973578 p : 3.051436 px : 1.026618 py : 1.051240 dz2 : 0.006042 d : 0.077282 dxz : 0.010766 dyz : 0.015662 dx2y2 : 0.026472 dxy : 0.018341 24 C s : 2.871285 s : 2.871285 pz : 0.973581 p : 3.051425 px : 0.993117 py : 1.084727 dz2 : 0.006041 d : 0.077275 dxz : 0.004105 dyz : 0.022320 dx2y2 : 0.022561 dxy : 0.022248 25 C s : 2.871277 s : 2.871277 pz : 0.973566 p : 3.051458 px : 1.007638 py : 1.070254 dz2 : 0.006042 d : 0.077278 dxz : 0.006986 dyz : 0.019441 dx2y2 : 0.024804 dxy : 0.020005 26 C s : 2.871284 s : 2.871284 pz : 0.973570 p : 3.051448 px : 1.044580 py : 1.033298 dz2 : 0.006042 d : 0.077275 dxz : 0.014334 dyz : 0.012092 dx2y2 : 0.026707 dxy : 0.018100 27 C s : 2.871278 s : 2.871278 pz : 0.973578 p : 3.051432 px : 1.024445 py : 1.053409 dz2 : 0.006042 d : 0.077283 dxz : 0.010334 dyz : 0.016094 dx2y2 : 0.026356 dxy : 0.018458 28 C s : 2.871288 s : 2.871288 pz : 0.973583 p : 3.051430 px : 1.062074 py : 1.015773 dz2 : 0.006041 d : 0.077274 dxz : 0.017816 dyz : 0.008609 dx2y2 : 0.025697 dxy : 0.019112 29 C s : 2.871290 s : 2.871290 pz : 0.973570 p : 3.051448 px : 1.042381 py : 1.035497 dz2 : 0.006041 d : 0.077271 dxz : 0.013897 dyz : 0.012527 dx2y2 : 0.026746 dxy : 0.018059 30 C s : 2.871284 s : 2.871284 pz : 0.973569 p : 3.051450 px : 1.077880 py : 1.000002 dz2 : 0.006042 d : 0.077274 dxz : 0.020958 dyz : 0.005467 dx2y2 : 0.023726 dxy : 0.021081 31 C s : 2.871282 s : 2.871282 pz : 0.973565 p : 3.051479 px : 1.060058 py : 1.017857 dz2 : 0.006042 d : 0.077272 dxz : 0.017411 dyz : 0.009015 dx2y2 : 0.025874 dxy : 0.018931 32 C s : 2.871289 s : 2.871289 pz : 0.973592 p : 3.051383 px : 1.042401 py : 1.035391 dz2 : 0.006041 d : 0.077276 dxz : 0.013910 dyz : 0.012515 dx2y2 : 0.026750 dxy : 0.018060 33 C s : 2.871277 s : 2.871277 pz : 0.973550 p : 3.051505 px : 1.024544 py : 1.053410 dz2 : 0.006042 d : 0.077280 dxz : 0.010341 dyz : 0.016086 dx2y2 : 0.026356 dxy : 0.018454 34 C s : 2.871284 s : 2.871284 pz : 0.973584 p : 3.051417 px : 1.076081 py : 1.001751 dz2 : 0.006042 d : 0.077277 dxz : 0.020602 dyz : 0.005824 dx2y2 : 0.024002 dxy : 0.020809 35 C s : 2.871277 s : 2.871277 pz : 0.973592 p : 3.051380 px : 1.007567 py : 1.070222 dz2 : 0.006042 d : 0.077284 dxz : 0.006988 dyz : 0.019440 dx2y2 : 0.024810 dxy : 0.020004 36 C s : 2.871273 s : 2.871273 pz : 0.973561 p : 3.051475 px : 1.089408 py : 0.988506 dz2 : 0.006042 d : 0.077279 dxz : 0.023251 dyz : 0.003177 dx2y2 : 0.021659 dxy : 0.023150 37 C s : 2.871280 s : 2.871280 pz : 0.973558 p : 3.051495 px : 0.993209 py : 1.084728 dz2 : 0.006042 d : 0.077273 dxz : 0.004108 dyz : 0.022318 dx2y2 : 0.022560 dxy : 0.022245 38 C s : 2.871274 s : 2.871274 pz : 0.973582 p : 3.051426 px : 1.098988 py : 0.978856 dz2 : 0.006042 d : 0.077283 dxz : 0.025156 dyz : 0.001272 dx2y2 : 0.019535 dxy : 0.025278 39 C s : 2.871284 s : 2.871284 pz : 0.973591 p : 3.051397 px : 0.981979 py : 1.095827 dz2 : 0.006041 d : 0.077279 dxz : 0.001898 dyz : 0.024528 dx2y2 : 0.020275 dxy : 0.024537 40 C s : 2.871285 s : 2.871285 pz : 0.973564 p : 3.051459 px : 1.104108 py : 0.973787 dz2 : 0.006042 d : 0.077272 dxz : 0.026175 dyz : 0.000250 dx2y2 : 0.018241 dxy : 0.026564 41 C s : 2.871288 s : 2.871288 pz : 0.973582 p : 3.051414 px : 1.104427 py : 0.973405 dz2 : 0.006042 d : 0.077275 dxz : 0.026237 dyz : 0.000188 dx2y2 : 0.018159 dxy : 0.026651 42 C s : 2.871278 s : 2.871278 pz : 0.973558 p : 3.051488 px : 0.975214 py : 1.102716 dz2 : 0.006042 d : 0.077275 dxz : 0.000528 dyz : 0.025898 dx2y2 : 0.018604 dxy : 0.026203 43 C s : 2.871275 s : 2.871275 pz : 0.973563 p : 3.051463 px : 1.099889 py : 0.978011 dz2 : 0.006042 d : 0.077281 dxz : 0.025335 dyz : 0.001093 dx2y2 : 0.019315 dxy : 0.025496 44 C s : 2.871276 s : 2.871276 pz : 0.973580 p : 3.051430 px : 1.090808 py : 0.987042 dz2 : 0.006042 d : 0.077283 dxz : 0.023530 dyz : 0.002898 dx2y2 : 0.021373 dxy : 0.023441 45 C s : 2.871283 s : 2.871283 pz : 0.973586 p : 3.051396 px : 0.972912 py : 1.104897 dz2 : 0.006042 d : 0.077281 dxz : 0.000096 dyz : 0.026330 dx2y2 : 0.018038 dxy : 0.026775 ***************************** * 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 5.9999 6.0000 0.0001 3.4831 3.4831 -0.0000 1 C 6.0000 6.0000 -0.0000 3.4833 3.4833 0.0000 2 C 6.0000 6.0000 -0.0000 3.4836 3.4836 0.0000 3 C 6.0002 6.0000 -0.0002 3.4829 3.4829 -0.0000 4 C 6.0000 6.0000 0.0000 3.4836 3.4836 0.0000 5 C 5.9998 6.0000 0.0002 3.4831 3.4831 -0.0000 6 C 6.0000 6.0000 0.0000 3.4831 3.4831 0.0000 7 C 6.0005 6.0000 -0.0005 3.4828 3.4828 -0.0000 8 C 6.0000 6.0000 0.0000 3.4830 3.4830 0.0000 9 C 5.9993 6.0000 0.0007 3.4840 3.4840 -0.0000 10 C 6.0008 6.0000 -0.0008 3.4841 3.4841 0.0000 11 C 6.0000 6.0000 -0.0000 3.4829 3.4829 0.0000 12 C 5.9992 6.0000 0.0008 3.4842 3.4842 0.0000 13 C 6.0001 6.0000 -0.0001 3.4827 3.4827 -0.0000 14 C 6.0007 6.0000 -0.0007 3.4830 3.4830 0.0000 15 C 5.9999 6.0000 0.0001 3.4828 3.4828 -0.0000 16 C 6.0002 6.0000 -0.0002 3.4829 3.4829 0.0000 17 C 5.9998 6.0000 0.0002 3.4836 3.4836 -0.0000 18 C 6.0001 6.0000 -0.0001 3.4841 3.4841 -0.0000 19 C 5.9998 6.0000 0.0002 3.4826 3.4826 0.0000 20 C 5.9999 6.0000 0.0001 3.4843 3.4843 -0.0000 21 C 6.0000 6.0000 -0.0000 3.4840 3.4840 -0.0000 22 C 6.0002 6.0000 -0.0002 3.4823 3.4823 0.0000 23 C 6.0000 6.0000 -0.0000 3.4835 3.4835 -0.0000 24 C 5.9998 6.0000 0.0002 3.4827 3.4827 0.0000 25 C 6.0001 6.0000 -0.0001 3.4831 3.4831 0.0000 26 C 6.0000 6.0000 -0.0000 3.4831 3.4831 -0.0000 27 C 5.9999 6.0000 0.0001 3.4836 3.4836 0.0000 28 C 6.0000 6.0000 0.0000 3.4830 3.4830 0.0000 29 C 6.0001 6.0000 -0.0001 3.4834 3.4834 0.0000 30 C 6.0000 6.0000 -0.0000 3.4831 3.4831 0.0000 31 C 6.0005 6.0000 -0.0005 3.4823 3.4823 -0.0000 32 C 5.9993 6.0000 0.0007 3.4837 3.4837 -0.0000 33 C 6.0008 6.0000 -0.0008 3.4838 3.4838 0.0000 34 C 5.9997 6.0000 0.0003 3.4826 3.4826 0.0000 35 C 5.9992 6.0000 0.0008 3.4837 3.4837 0.0000 36 C 6.0003 6.0000 -0.0003 3.4826 3.4826 0.0000 37 C 6.0007 6.0000 -0.0007 3.4825 3.4825 -0.0000 38 C 5.9998 6.0000 0.0002 3.4827 3.4827 -0.0000 39 C 5.9994 6.0000 0.0006 3.4831 3.4831 0.0000 40 C 6.0002 6.0000 -0.0002 3.4829 3.4829 0.0000 41 C 5.9998 6.0000 0.0002 3.4835 3.4835 0.0000 42 C 6.0006 6.0000 -0.0006 3.4828 3.4828 0.0000 43 C 6.0002 6.0000 -0.0002 3.4835 3.4835 0.0000 44 C 5.9999 6.0000 0.0001 3.4834 3.4834 0.0000 45 C 5.9994 6.0000 0.0006 3.4834 3.4834 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8007 B( 0-C , 2-C ) : -0.2860 B( 0-C , 3-C ) : 1.8006 B( 0-C , 4-C ) : 0.1012 B( 0-C , 5-C ) : -0.2860 B( 0-C , 7-C ) : 0.1014 B( 1-C , 2-C ) : 1.8009 B( 1-C , 3-C ) : -0.2860 B( 1-C , 4-C ) : -0.2859 B( 1-C , 5-C ) : 0.1013 B( 1-C , 6-C ) : 0.1013 B( 2-C , 3-C ) : 0.1014 B( 2-C , 4-C ) : 1.8009 B( 2-C , 6-C ) : -0.2859 B( 2-C , 8-C ) : 0.1012 B( 3-C , 5-C ) : 1.8006 B( 3-C , 7-C ) : -0.2860 B( 3-C , 9-C ) : 0.1013 B( 4-C , 6-C ) : 1.8009 B( 4-C , 8-C ) : -0.2860 B( 4-C , 11-C ) : 0.1014 B( 5-C , 7-C ) : 1.8006 B( 5-C , 9-C ) : -0.2860 B( 5-C , 10-C ) : 0.1014 B( 6-C , 8-C ) : 1.8006 B( 6-C , 11-C ) : -0.2861 B( 6-C , 13-C ) : 0.1013 B( 7-C , 9-C ) : 1.8007 B( 7-C , 10-C ) : -0.2861 B( 7-C , 12-C ) : 0.1011 B( 8-C , 11-C ) : 1.8007 B( 8-C , 13-C ) : -0.2859 B( 8-C , 15-C ) : 0.1014 B( 9-C , 10-C ) : 1.8012 B( 9-C , 12-C ) : -0.2854 B( 9-C , 14-C ) : 0.1012 B( 10-C , 12-C ) : 1.8012 B( 10-C , 14-C ) : -0.2861 B( 10-C , 45-C ) : 0.1013 B( 11-C , 13-C ) : 1.8005 B( 11-C , 15-C ) : -0.2861 B( 11-C , 29-C ) : 0.1014 B( 12-C , 14-C ) : 1.8008 B( 12-C , 42-C ) : 0.1013 B( 12-C , 45-C ) : -0.2858 B( 13-C , 15-C ) : 1.8005 B( 13-C , 27-C ) : 0.1014 B( 13-C , 29-C ) : -0.2861 B( 14-C , 39-C ) : 0.1013 B( 14-C , 42-C ) : -0.2860 B( 14-C , 45-C ) : 1.8007 B( 15-C , 25-C ) : 0.1012 B( 15-C , 27-C ) : -0.2858 B( 15-C , 29-C ) : 1.8006 B( 16-C , 17-C ) : 1.8008 B( 16-C , 18-C ) : -0.2859 B( 16-C , 19-C ) : 1.8005 B( 16-C , 20-C ) : 0.1013 B( 16-C , 22-C ) : -0.2862 B( 16-C , 24-C ) : 0.1014 B( 17-C , 18-C ) : 1.8009 B( 17-C , 19-C ) : -0.2859 B( 17-C , 20-C ) : -0.2857 B( 17-C , 21-C ) : 0.1011 B( 17-C , 22-C ) : 0.1014 B( 18-C , 19-C ) : 0.1013 B( 18-C , 20-C ) : 1.8012 B( 18-C , 21-C ) : -0.2857 B( 18-C , 23-C ) : 0.1012 B( 19-C , 22-C ) : 1.8004 B( 19-C , 24-C ) : -0.2861 B( 19-C , 25-C ) : 0.1014 B( 20-C , 21-C ) : 1.8011 B( 20-C , 23-C ) : -0.2858 B( 20-C , 26-C ) : 0.1012 B( 21-C , 23-C ) : 1.8010 B( 21-C , 26-C ) : -0.2859 B( 21-C , 28-C ) : 0.1013 B( 22-C , 24-C ) : 1.8004 B( 22-C , 25-C ) : -0.2861 B( 22-C , 27-C ) : 0.1014 B( 23-C , 26-C ) : 1.8007 B( 23-C , 28-C ) : -0.2860 B( 23-C , 30-C ) : 0.1013 B( 24-C , 25-C ) : 1.8006 B( 24-C , 27-C ) : -0.2860 B( 24-C , 29-C ) : 0.1014 B( 25-C , 27-C ) : 1.8008 B( 25-C , 29-C ) : -0.2859 B( 26-C , 28-C ) : 1.8006 B( 26-C , 30-C ) : -0.2860 B( 26-C , 44-C ) : 0.1014 B( 27-C , 29-C ) : 1.8010 B( 28-C , 30-C ) : 1.8006 B( 28-C , 43-C ) : 0.1013 B( 28-C , 44-C ) : -0.2860 B( 30-C , 41-C ) : 0.1013 B( 30-C , 43-C ) : -0.2859 B( 30-C , 44-C ) : 1.8007 B( 31-C , 32-C ) : 1.8005 B( 31-C , 33-C ) : -0.2861 B( 31-C , 34-C ) : 1.8004 B( 31-C , 35-C ) : 0.1012 B( 31-C , 36-C ) : -0.2861 B( 31-C , 38-C ) : 0.1013 B( 32-C , 33-C ) : 1.8011 B( 32-C , 34-C ) : -0.2861 B( 32-C , 35-C ) : -0.2854 B( 32-C , 36-C ) : 0.1014 B( 32-C , 37-C ) : 0.1012 B( 33-C , 34-C ) : 0.1014 B( 33-C , 35-C ) : 1.8011 B( 33-C , 37-C ) : -0.2862 B( 33-C , 39-C ) : 0.1015 B( 34-C , 36-C ) : 1.8005 B( 34-C , 38-C ) : -0.2860 B( 34-C , 40-C ) : 0.1014 B( 35-C , 37-C ) : 1.8005 B( 35-C , 39-C ) : -0.2859 B( 35-C , 42-C ) : 0.1013 B( 36-C , 38-C ) : 1.8005 B( 36-C , 40-C ) : -0.2862 B( 36-C , 41-C ) : 0.1014 B( 37-C , 39-C ) : 1.8006 B( 37-C , 42-C ) : -0.2861 B( 37-C , 45-C ) : 0.1014 B( 38-C , 40-C ) : 1.8006 B( 38-C , 41-C ) : -0.2860 B( 38-C , 43-C ) : 0.1013 B( 39-C , 42-C ) : 1.8005 B( 39-C , 45-C ) : -0.2859 B( 40-C , 41-C ) : 1.8008 B( 40-C , 43-C ) : -0.2859 B( 40-C , 44-C ) : 0.1012 B( 41-C , 43-C ) : 1.8009 B( 41-C , 44-C ) : -0.2859 B( 42-C , 45-C ) : 1.8007 B( 43-C , 44-C ) : 1.8009 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 23 sec Total time .... 23.891 sec Sum of individual times .... 22.887 sec ( 95.8%) SCF preparation .... 7.848 sec ( 32.8%) Fock matrix formation .... 5.900 sec ( 24.7%) Startup .... 0.262 sec ( 4.4% of F) Split-RI-J .... 1.902 sec ( 32.2% of F) XC integration .... 2.068 sec ( 35.1% of F) Basis function eval. .... 0.178 sec ( 8.6% of XC) Density eval. .... 0.339 sec ( 16.4% of XC) XC-Functional eval. .... 0.085 sec ( 4.1% of XC) XC-Potential eval. .... 0.219 sec ( 10.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.020 sec ( 4.3%) Total Energy calculation .... 0.585 sec ( 2.4%) Population analysis .... 0.447 sec ( 1.9%) Orbital Transformation .... 0.383 sec ( 1.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.825 sec ( 3.5%) SOSCF solution .... 5.879 sec ( 24.6%) Finished LeanSCF after 24.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 55.8 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 -0.017586774 ------------------------- ---------------- ------------------ ----------------- gCP correction 0.002397769 ------------------ ----------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1751.266428755881 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000011779 0.000023202 -0.000000000 2 C : 0.000008515 0.000024604 -0.000000000 3 C : 0.000005087 0.000025542 -0.000000000 4 C : 0.000014825 0.000021377 0.000000000 5 C : 0.000001557 0.000025992 -0.000000000 6 C : 0.000017597 0.000019165 0.000000000 7 C : -0.000002001 0.000025951 -0.000000000 8 C : 0.000020055 0.000016604 -0.000000000 9 C : -0.000005514 0.000025425 -0.000000000 10 C : 0.000022141 0.000013722 -0.000000000 11 C : 0.000023836 0.000010587 0.000000000 12 C : -0.000008916 0.000024434 0.000000000 13 C : 0.000025032 0.000007228 0.000000000 14 C : -0.000012152 0.000022990 0.000000000 15 C : 0.000025780 0.000003744 0.000000000 16 C : -0.000015171 0.000021124 0.000000000 17 C : -0.000026021 -0.000000190 0.000000000 18 C : -0.000025779 -0.000003735 0.000000000 19 C : -0.000025055 -0.000007225 -0.000000000 20 C : -0.000025775 0.000003346 0.000000000 21 C : -0.000023840 -0.000010584 -0.000000000 22 C : -0.000022163 -0.000013735 -0.000000000 23 C : -0.000025076 0.000006815 0.000000000 24 C : -0.000020069 -0.000016616 0.000000000 25 C : -0.000023923 0.000010162 0.000000000 26 C : -0.000022334 0.000013332 0.000000000 27 C : -0.000017606 -0.000019179 0.000000000 28 C : -0.000020322 0.000016257 -0.000000000 29 C : -0.000014825 -0.000021389 -0.000000000 30 C : -0.000017919 0.000018873 -0.000000000 31 C : -0.000011776 -0.000023211 -0.000000000 32 C : 0.000015159 -0.000021122 0.000000000 33 C : 0.000017908 -0.000018874 -0.000000000 34 C : 0.000020338 -0.000016281 -0.000000000 35 C : 0.000012138 -0.000022978 0.000000000 36 C : 0.000022339 -0.000013344 -0.000000000 37 C : 0.000008908 -0.000024416 0.000000000 38 C : 0.000023949 -0.000010174 -0.000000000 39 C : 0.000005510 -0.000025404 0.000000000 40 C : 0.000025096 -0.000006816 0.000000000 41 C : 0.000002003 -0.000025936 -0.000000000 42 C : -0.000001551 -0.000025980 -0.000000000 43 C : 0.000025801 -0.000003342 0.000000000 44 C : -0.000005079 -0.000025539 -0.000000000 45 C : -0.000008509 -0.000024604 -0.000000000 46 C : 0.000026024 0.000000198 0.000000000 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 ... 0.0001765208 RMS gradient ... 0.0000150264 MAX gradient ... 0.0000260238 gCP correction ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000023566 -0.000015363 -0.000000053 2 C : -0.000031513 0.000012122 0.000000010 3 C : 0.000038436 -0.000007779 0.000000007 4 C : -0.000021399 0.000008888 0.000000051 5 C : -0.000036666 0.000002294 0.000000007 6 C : 0.000015924 0.000002371 0.000000001 7 C : 0.000034567 0.000001215 0.000000004 8 C : 0.000000255 -0.000002955 -0.000000002 9 C : -0.000028403 -0.000006505 -0.000000050 10 C : -0.000045759 -0.000004400 -0.000000051 11 C : 0.000067001 0.000005543 0.000000054 12 C : 0.000021814 0.000009058 0.000000052 13 C : -0.000038903 0.000021653 -0.000000006 14 C : -0.000013931 -0.000003370 -0.000000008 15 C : 0.000017310 -0.000037321 -0.000000005 16 C : 0.000015712 -0.000010044 -0.000000003 17 C : -0.000003557 0.000009763 -0.000000003 18 C : 0.000013962 -0.000005748 0.000000050 19 C : -0.000019678 0.000003427 -0.000000052 20 C : 0.000004003 -0.000021231 -0.000000010 21 C : -0.000000599 -0.000009549 0.000000008 22 C : 0.000006753 0.000006889 0.000000000 23 C : 0.000000918 0.000027033 -0.000000008 24 C : -0.000002085 0.000004956 -0.000000006 25 C : -0.000006658 -0.000032350 -0.000000002 26 C : 0.000018417 0.000020715 0.000000048 27 C : 0.000002696 -0.000011773 0.000000051 28 C : -0.000014244 -0.000012161 -0.000000051 29 C : -0.000011786 0.000014161 -0.000000050 30 C : -0.000005200 0.000019928 0.000000010 31 C : 0.000019547 -0.000012032 0.000000003 32 C : -0.000009757 0.000009693 -0.000000001 33 C : -0.000010966 0.000020697 -0.000000000 34 C : 0.000045069 -0.000050813 0.000000006 35 C : 0.000001183 -0.000009991 -0.000000004 36 C : -0.000036589 0.000043227 0.000000009 37 C : 0.000012715 0.000005321 -0.000000009 38 C : 0.000006294 -0.000021273 -0.000000055 39 C : -0.000020249 0.000001493 0.000000050 40 C : -0.000005804 0.000015089 0.000000052 41 C : 0.000026770 -0.000002136 -0.000000051 42 C : -0.000029182 0.000003988 0.000000006 43 C : 0.000015731 -0.000020964 -0.000000006 44 C : 0.000029884 -0.000009306 0.000000010 45 C : -0.000027523 0.000011502 0.000000006 46 C : -0.000018077 0.000026038 -0.000000010 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000123 0.0000000027 -0.0000316950 Norm of the Cartesian gradient ... 0.0002001161 RMS gradient ... 0.0000170350 MAX gradient ... 0.0000670011 ------- TIMINGS ------- Total SCF gradient time .... 1.060 sec Densities .... 0.022 sec ( 2.1%) One electron gradient .... 0.057 sec ( 5.4%) RI-J Coulomb gradient .... 0.296 sec ( 27.9%) XC gradient .... 0.573 sec ( 54.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 69.4 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... C46-raman.gbw Number of atoms ... 46 Number of basis functions ... 874 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 ... 0.003243 -0.001949 0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 138 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 ... (C46-raman.grid_cpscf.tmp) Recalculating density on grid ... (C46-raman.grho_cpscf0.tmp) done Calculating the xc-kernel ... (C46-raman.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 874 Dimension of the CPSCF-problem ... 101568 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 = 6.6920e+03 ( 1.0 sec 0/ 3 done) ITERATION 1: ||err||_max = 3.3301e+00 ( 1.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.9849e+00 ( 1.0 sec 0/ 3 done) ITERATION 3: ||err||_max = 4.6154e-01 ( 1.0 sec 0/ 3 done) ITERATION 4: ||err||_max = 3.0316e-01 ( 1.0 sec 0/ 3 done) ITERATION 5: ||err||_max = 5.2077e-02 ( 1.0 sec 0/ 3 done) ITERATION 6: ||err||_max = 3.8908e-02 ( 1.0 sec 0/ 3 done) ITERATION 7: ||err||_max = 2.0394e-02 ( 1.0 sec 0/ 3 done) ITERATION 8: ||err||_max = 6.9364e-03 ( 1.0 sec 0/ 3 done) ITERATION 9: ||err||_max = 1.7238e-03 ( 1.0 sec 0/ 3 done) ITERATION 10: ||err||_max = 6.6798e-04 ( 1.0 sec 0/ 3 done) ITERATION 11: ||err||_max = 4.4545e-04 ( 1.8 sec 0/ 3 done) ITERATION 12: ||err||_max = 1.7902e-04 ( 1.0 sec 1/ 3 done) ITERATION 13: ||err||_max = 2.3244e-05 ( 0.8 sec 1/ 3 done) ITERATION 14: ||err||_max = 1.4296e-05 ( 0.8 sec 1/ 3 done) ITERATION 15: ||err||_max = 5.3448e-06 ( 0.8 sec 1/ 3 done) ITERATION 16: ||err||_max = 1.8959e-06 ( 0.8 sec 3/ 3 done) CP-SCF equations solved in 17.1 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 90.0 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... C46-raman.gbw Number of atoms ... 46 Number of basis functions ... 874 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 ... 0.003243 -0.001949 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 : -1751.2512397504615365 Eh Basis : AO X Y Z Electronic contribution: 0.000017514 0.000006269 0.000000000 Nuclear contribution : -0.000000000 -0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : 0.000017514 0.000006269 0.000000000 ----------------------------------------- Magnitude (a.u.) : 0.000018602 Magnitude (Debye) : 0.000047283 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000699 0.000698 0.000349 Rotational constants in MHz : 20.951871 20.933564 10.471357 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000018 0.000005 0.000000 x,y,z [Debye]: 0.000046 0.000012 0.000000 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): 3879.872271692 1.337087099 0.000015764 1.337087099 3878.829800404 0.000024354 0.000015764 0.000024354 163.300662056 diagonalized tensor: 163.300662056 3877.915944237 3880.786127859 Orientation: -0.000000004 -0.564266260 -0.825592871 -0.000000007 0.825592871 -0.564266260 1.000000000 0.000000003 -0.000000007 Isotropic polarizability : 2640.66758 Polarizability tensor calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 61.9 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (128-process run) ---------------------------------------------------------------------------- Number of atoms ... 46 Central differences ... used Translation invariance ... used Number of displacements ... 276 - 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 ... >C46-raman.lastscf Integral program output ... >C46-raman.lastint Gradient program output ... >C46-raman.lastgrad Dipole moment program output ... >C46-raman.lastmom List of participating nodes ... 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Calculating gradient on displaced geometry 195 (of 270) >> << Calculating gradient on displaced geometry 196 (of 270) >> << Calculating gradient on displaced geometry 197 (of 270) >> << Calculating gradient on displaced geometry 198 (of 270) >> << Calculating gradient on displaced geometry 199 (of 270) >> << Calculating gradient on displaced geometry 200 (of 270) >> << Calculating gradient on displaced geometry 201 (of 270) >> << Calculating gradient on displaced geometry 202 (of 270) >> << Calculating gradient on displaced geometry 203 (of 270) >> << Calculating gradient on displaced geometry 204 (of 270) >> << Calculating gradient on displaced geometry 205 (of 270) >> << Calculating gradient on displaced geometry 206 (of 270) >> << Calculating gradient on displaced geometry 207 (of 270) >> << Calculating gradient on displaced geometry 208 (of 270) >> << Calculating gradient on displaced geometry 209 (of 270) >> << Calculating gradient on displaced geometry 210 (of 270) >> << Calculating gradient on displaced geometry 211 (of 270) >> << Calculating gradient on displaced geometry 212 (of 270) >> << Calculating gradient on displaced geometry 213 (of 270) >> << Calculating gradient on displaced geometry 215 (of 270) >> << Calculating gradient on displaced geometry 216 (of 270) >> << Calculating gradient on displaced geometry 214 (of 270) >> << Calculating gradient on displaced geometry 217 (of 270) >> << Calculating gradient on displaced geometry 218 (of 270) >> << Calculating gradient on displaced geometry 219 (of 270) >> << Calculating gradient on displaced geometry 220 (of 270) >> << Calculating gradient on displaced geometry 221 (of 270) >> << Calculating gradient on displaced geometry 222 (of 270) >> << Calculating gradient on displaced geometry 223 (of 270) >> << Calculating gradient on displaced geometry 224 (of 270) >> << Calculating gradient on displaced geometry 225 (of 270) >> << Calculating gradient on displaced geometry 226 (of 270) >> << Calculating gradient on displaced geometry 227 (of 270) >> << Calculating gradient on displaced geometry 228 (of 270) >> << Calculating gradient on displaced geometry 229 (of 270) >> << Calculating gradient on displaced geometry 230 (of 270) >> << Calculating gradient on displaced geometry 231 (of 270) >> << Calculating gradient on displaced geometry 232 (of 270) >> << Calculating gradient on displaced geometry 233 (of 270) >> << Calculating gradient on displaced geometry 234 (of 270) >> << Calculating gradient on displaced geometry 235 (of 270) >> << Calculating gradient on displaced geometry 236 (of 270) >> << Calculating gradient on displaced geometry 237 (of 270) >> << Calculating gradient on displaced geometry 238 (of 270) >> << Calculating gradient on displaced geometry 239 (of 270) >> << Calculating gradient on displaced geometry 240 (of 270) >> << Calculating gradient on displaced geometry 241 (of 270) >> << Calculating gradient on displaced geometry 242 (of 270) >> << Calculating gradient on displaced geometry 243 (of 270) >> << Calculating gradient on displaced geometry 244 (of 270) >> << Calculating gradient on displaced geometry 245 (of 270) >> << Calculating gradient on displaced geometry 246 (of 270) >> << Calculating gradient on displaced geometry 247 (of 270) >> << Calculating gradient on displaced geometry 248 (of 270) >> << Calculating gradient on displaced geometry 249 (of 270) >> << Calculating gradient on displaced geometry 250 (of 270) >> << Calculating gradient on displaced geometry 251 (of 270) >> << Calculating gradient on displaced geometry 252 (of 270) >> << Calculating gradient on displaced geometry 253 (of 270) >> << Calculating gradient on displaced geometry 254 (of 270) >> << Calculating gradient on displaced geometry 255 (of 270) >> << Calculating gradient on displaced geometry 256 (of 270) >> << Calculating gradient on displaced geometry 257 (of 270) >> << Calculating gradient on displaced geometry 258 (of 270) >> << Calculating gradient on displaced geometry 259 (of 270) >> << Calculating gradient on displaced geometry 260 (of 270) >> << Calculating gradient on displaced geometry 261 (of 270) >> << Calculating gradient on displaced geometry 262 (of 270) >> << Calculating gradient on displaced geometry 263 (of 270) >> << Calculating gradient on displaced geometry 264 (of 270) >> << Calculating gradient on displaced geometry 265 (of 270) >> << Calculating gradient on displaced geometry 266 (of 270) >> << Calculating gradient on displaced geometry 267 (of 270) >> << Calculating gradient on displaced geometry 268 (of 270) >> << Calculating gradient on displaced geometry 269 (of 270) >> << Calculating gradient on displaced geometry 270 (of 270) >> ----------------------- 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: 9.44 cm**-1 7: 9.52 cm**-1 8: 12.04 cm**-1 9: 12.09 cm**-1 10: 26.33 cm**-1 11: 27.13 cm**-1 12: 29.40 cm**-1 13: 30.04 cm**-1 14: 50.78 cm**-1 15: 50.78 cm**-1 16: 53.83 cm**-1 17: 53.99 cm**-1 18: 80.90 cm**-1 19: 81.12 cm**-1 20: 84.13 cm**-1 21: 84.27 cm**-1 22: 116.67 cm**-1 23: 116.73 cm**-1 24: 119.76 cm**-1 25: 120.06 cm**-1 26: 156.54 cm**-1 27: 157.17 cm**-1 28: 159.72 cm**-1 29: 160.43 cm**-1 30: 183.73 cm**-1 31: 200.13 cm**-1 32: 200.23 cm**-1 33: 203.29 cm**-1 34: 203.47 cm**-1 35: 244.98 cm**-1 36: 245.10 cm**-1 37: 248.12 cm**-1 38: 248.20 cm**-1 39: 258.60 cm**-1 40: 258.70 cm**-1 41: 289.31 cm**-1 42: 289.75 cm**-1 43: 292.45 cm**-1 44: 292.60 cm**-1 45: 331.52 cm**-1 46: 331.76 cm**-1 47: 334.44 cm**-1 48: 334.50 cm**-1 49: 369.31 cm**-1 50: 369.54 cm**-1 51: 372.03 cm**-1 52: 372.10 cm**-1 53: 401.66 cm**-1 54: 402.12 cm**-1 55: 404.33 cm**-1 56: 404.48 cm**-1 57: 407.10 cm**-1 58: 407.16 cm**-1 59: 428.11 cm**-1 60: 428.27 cm**-1 61: 430.70 cm**-1 62: 430.79 cm**-1 63: 447.81 cm**-1 64: 448.18 cm**-1 65: 448.30 cm**-1 66: 450.96 cm**-1 67: 451.18 cm**-1 68: 462.02 cm**-1 69: 462.79 cm**-1 70: 465.43 cm**-1 71: 466.29 cm**-1 72: 466.87 cm**-1 73: 466.95 cm**-1 74: 471.64 cm**-1 75: 471.74 cm**-1 76: 473.83 cm**-1 77: 474.01 cm**-1 78: 475.72 cm**-1 79: 475.81 cm**-1 80: 476.50 cm**-1 81: 476.68 cm**-1 82: 476.91 cm**-1 83: 477.20 cm**-1 84: 478.08 cm**-1 85: 478.43 cm**-1 86: 478.44 cm**-1 87: 482.11 cm**-1 88: 482.33 cm**-1 89: 485.76 cm**-1 90: 485.98 cm**-1 91: 486.81 cm**-1 92: 486.85 cm**-1 93: 487.50 cm**-1 94: 488.36 cm**-1 95: 488.69 cm**-1 96: 488.76 cm**-1 97: 572.50 cm**-1 98: 572.64 cm**-1 99: 577.08 cm**-1 100: 741.23 cm**-1 101: 741.24 cm**-1 102: 908.38 cm**-1 103: 908.59 cm**-1 104: 1072.01 cm**-1 105: 1072.06 cm**-1 106: 1230.22 cm**-1 107: 1230.45 cm**-1 108: 1381.66 cm**-1 109: 1382.43 cm**-1 110: 1525.93 cm**-1 111: 1526.02 cm**-1 112: 1660.62 cm**-1 113: 1661.20 cm**-1 114: 1673.81 cm**-1 115: 1674.13 cm**-1 116: 1785.51 cm**-1 117: 1785.76 cm**-1 118: 1898.66 cm**-1 119: 1898.89 cm**-1 120: 1975.07 cm**-1 121: 1975.16 cm**-1 122: 1998.56 cm**-1 123: 1999.20 cm**-1 124: 2084.20 cm**-1 125: 2084.36 cm**-1 126: 2123.42 cm**-1 127: 2124.32 cm**-1 128: 2152.51 cm**-1 129: 2153.68 cm**-1 130: 2200.71 cm**-1 131: 2200.75 cm**-1 132: 2202.69 cm**-1 133: 2203.23 cm**-1 134: 2230.76 cm**-1 135: 2230.84 cm**-1 136: 2232.22 cm**-1 137: 2232.41 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 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0.162691 -0.003171 -0.145327 -0.072288 -0.083318 0.138372 101 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 102 0.180442 0.040960 -0.080925 -0.166220 0.095123 0.159139 103 0.094013 0.027158 -0.039094 -0.089579 0.052451 0.082838 104 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 105 -0.067478 -0.082686 0.034315 0.101052 -0.012988 -0.105780 106 -0.105398 -0.144409 0.051036 0.171360 -0.025862 -0.176736 107 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 108 -0.148294 0.129567 0.189065 0.059646 0.028142 -0.194529 109 -0.057529 0.043244 0.067709 0.025305 0.007923 -0.071203 110 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 111 -0.020289 0.079596 0.037120 -0.072569 0.058003 0.057617 112 -0.059911 0.183588 0.095179 -0.166383 0.140314 0.131641 113 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 114 -0.020720 -0.201196 -0.179823 0.099043 -0.150728 0.137845 115 0.000547 -0.044069 -0.040644 0.018327 -0.031117 0.031438 116 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 117 0.050479 -0.021336 -0.051778 0.015842 -0.053990 -0.006243 118 0.191486 -0.060717 -0.193628 0.045443 -0.199298 -0.014914 119 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 120 0.180851 0.100553 0.050955 -0.201338 0.208657 -0.012385 121 0.011523 0.012068 0.007361 -0.014694 0.015977 -0.003111 122 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 123 -0.187498 0.088452 0.113534 0.174628 -0.170272 -0.121079 124 0.009014 -0.009710 -0.009727 -0.008498 0.008871 0.008954 125 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 126 -0.024309 -0.012284 0.024037 0.012059 0.023049 -0.013594 127 -0.164001 -0.125515 0.170143 0.115681 0.167933 -0.118600 128 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 129 0.034784 -0.199455 -0.203063 -0.036793 0.054478 0.196965 130 -0.001880 0.040537 0.041055 0.003778 -0.008675 -0.039773 131 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 132 0.138892 0.138929 0.160915 -0.116824 0.079696 -0.180439 133 -0.051772 -0.044408 -0.053480 0.043397 -0.029681 0.061537 134 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 135 0.005010 -0.001393 -0.003188 0.002089 -0.001638 -0.002084 136 -0.006680 0.209537 -0.034234 -0.206458 -0.057069 0.201057 137 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 9.44 0.000000 0.00 0.000000 ( 0.000062 0.000010 -0.000000) 7: 9.52 0.000000 0.00 0.000000 ( 0.000017 -0.000052 -0.000000) 8: 12.04 0.000000 0.00 0.000000 ( 0.000000 -0.000005 -0.000003) 9: 12.09 0.000000 0.00 0.000000 ( 0.000001 0.000009 -0.000004) 10: 26.33 0.000000 0.00 0.000000 (-0.000041 0.000006 -0.000000) 11: 27.13 0.000000 0.00 0.000000 (-0.000016 -0.000037 0.000000) 12: 29.40 0.000000 0.00 0.000000 (-0.000006 -0.000005 0.000002) 13: 30.04 0.000000 0.00 0.000000 (-0.000000 -0.000007 -0.000001) 14: 50.78 0.000000 0.00 0.000000 ( 0.000014 0.000018 -0.000000) 15: 50.78 0.000000 0.00 0.000000 (-0.000031 0.000007 0.000000) 16: 53.83 0.000000 0.00 0.000000 (-0.000002 0.000003 -0.000001) 17: 53.99 0.000000 0.00 0.000000 (-0.000003 -0.000000 -0.000000) 18: 80.90 0.000000 0.00 0.000000 (-0.000024 0.000032 0.000000) 19: 81.12 0.000000 0.00 0.000000 (-0.000056 -0.000050 0.000000) 20: 84.13 0.000000 0.00 0.000000 ( 0.000002 0.000003 0.000001) 21: 84.27 0.000000 0.00 0.000000 (-0.000004 -0.000008 -0.000000) 22: 116.67 0.000000 0.00 0.000000 ( 0.000024 0.000010 -0.000000) 23: 116.73 0.000000 0.00 0.000000 (-0.000006 0.000002 -0.000000) 24: 119.76 0.000000 0.00 0.000000 (-0.000001 0.000004 0.000000) 25: 120.06 0.000000 0.00 0.000000 (-0.000003 0.000003 -0.000001) 26: 156.54 0.000000 0.00 0.000000 ( 0.000076 -0.000011 0.000000) 27: 157.17 0.000000 0.00 0.000000 (-0.000009 -0.000063 0.000000) 28: 159.72 0.000000 0.00 0.000000 ( 0.000001 -0.000002 -0.000001) 29: 160.43 0.000000 0.00 0.000000 ( 0.000000 0.000003 0.000000) 30: 183.73 0.000000 0.00 0.000000 ( 0.000011 -0.000001 0.000000) 31: 200.13 0.000000 0.00 0.000000 ( 0.000019 -0.000004 -0.000000) 32: 200.23 0.000000 0.00 0.000000 (-0.000006 0.000002 0.000000) 33: 203.29 0.000000 0.00 0.000000 (-0.000004 -0.000003 0.000000) 34: 203.47 0.000000 0.00 0.000000 (-0.000004 -0.000002 -0.000000) 35: 244.98 0.000000 0.00 0.000000 ( 0.000409 0.000541 0.000000) 36: 245.10 0.000000 0.00 0.000000 (-0.000606 0.000349 -0.000000) 37: 248.12 0.000000 0.00 0.000000 (-0.000001 0.000001 0.000001) 38: 248.20 0.000000 0.00 0.000000 ( 0.000002 -0.000002 0.000000) 39: 258.60 0.005921 29.92 0.007145 ( 0.053794 -0.065198 -0.000000) 40: 258.70 0.005928 29.96 0.007151 (-0.065219 -0.053831 0.000000) 41: 289.31 0.000000 0.00 0.000000 ( 0.000021 0.000029 0.000000) 42: 289.75 0.000000 0.00 0.000000 (-0.000043 0.000001 -0.000000) 43: 292.45 0.000000 0.00 0.000000 (-0.000000 0.000003 0.000002) 44: 292.60 0.000000 0.00 0.000000 (-0.000002 0.000000 0.000000) 45: 331.52 0.000000 0.00 0.000000 (-0.000039 -0.000125 -0.000000) 46: 331.76 0.000000 0.00 0.000000 (-0.000137 0.000152 0.000000) 47: 334.44 0.000000 0.00 0.000000 (-0.000002 -0.000000 0.000000) 48: 334.50 0.000000 0.00 0.000000 (-0.000001 0.000002 0.000000) 49: 369.31 0.000000 0.00 0.000000 (-0.000015 -0.000007 0.000000) 50: 369.54 0.000000 0.00 0.000000 ( 0.000035 -0.000002 0.000000) 51: 372.03 0.000000 0.00 0.000000 ( 0.000001 0.000001 0.000000) 52: 372.10 0.000000 0.00 0.000000 ( 0.000001 0.000004 0.000002) 53: 401.66 0.000000 0.00 0.000000 ( 0.000032 -0.000059 -0.000000) 54: 402.12 0.000000 0.00 0.000000 ( 0.000037 -0.000039 0.000000) 55: 404.33 0.000000 0.00 0.000000 (-0.000001 -0.000003 0.000000) 56: 404.48 0.000000 0.00 0.000000 (-0.000003 -0.000002 -0.000000) 57: 407.10 0.000000 0.00 0.000000 ( 0.000014 -0.000017 0.000000) 58: 407.16 0.000000 0.00 0.000000 (-0.000012 -0.000010 0.000000) 59: 428.11 0.000000 0.00 0.000000 ( 0.000001 0.000014 0.000000) 60: 428.27 0.000000 0.00 0.000000 ( 0.000013 -0.000029 0.000000) 61: 430.70 0.000000 0.00 0.000000 (-0.000003 -0.000002 -0.000000) 62: 430.79 0.000000 0.00 0.000000 (-0.000000 0.000001 0.000000) 63: 447.81 0.000000 0.00 0.000000 (-0.000134 0.000052 -0.000000) 64: 448.18 0.000000 0.00 0.000000 ( 0.000057 -0.000057 0.000000) 65: 448.30 0.000000 0.00 0.000000 (-0.000068 -0.000017 0.000000) 66: 450.96 0.000000 0.00 0.000000 (-0.000004 -0.000002 0.000000) 67: 451.18 0.000000 0.00 0.000000 ( 0.000001 -0.000002 0.000001) 68: 462.02 0.000000 0.00 0.000000 ( 0.000055 -0.000037 -0.000000) 69: 462.79 0.000000 0.00 0.000000 ( 0.000055 0.000009 0.000000) 70: 465.43 0.000000 0.00 0.000000 ( 0.000002 -0.000002 0.000001) 71: 466.29 0.000000 0.00 0.000000 (-0.000003 0.000002 -0.000004) 72: 466.87 0.000000 0.00 0.000000 ( 0.000204 -0.000108 -0.000000) 73: 466.95 0.000000 0.00 0.000000 (-0.000086 -0.000061 -0.000000) 74: 471.64 0.000000 0.00 0.000000 (-0.000050 -0.000041 0.000000) 75: 471.74 0.000000 0.00 0.000000 ( 0.000104 -0.000019 0.000000) 76: 473.83 0.000000 0.00 0.000000 ( 0.000039 -0.000024 0.000000) 77: 474.01 0.000000 0.00 0.000000 ( 0.000104 0.000076 0.000000) 78: 475.72 0.000000 0.00 0.000000 ( 0.000001 0.000003 0.000000) 79: 475.81 0.000000 0.00 0.000000 ( 0.000002 -0.000001 0.000002) 80: 476.50 0.000000 0.00 0.000000 (-0.000038 -0.000009 0.000000) 81: 476.68 0.000000 0.00 0.000000 ( 0.000015 -0.000066 0.000000) 82: 476.91 0.000000 0.00 0.000000 ( 0.000008 0.000020 0.000000) 83: 477.20 0.000000 0.00 0.000000 ( 0.000003 0.000000 0.000006) 84: 478.08 0.000000 0.00 0.000000 (-0.000059 -0.000026 -0.000000) 85: 478.43 0.000000 0.00 0.000000 ( 0.000018 -0.000052 0.000000) 86: 478.44 0.000000 0.00 0.000000 (-0.000028 -0.000076 -0.000000) 87: 482.11 0.000000 0.00 0.000000 ( 0.000001 -0.000000 0.000001) 88: 482.33 0.000000 0.00 0.000000 (-0.000002 -0.000001 -0.000004) 89: 485.76 0.000000 0.00 0.000000 ( 0.000001 -0.000001 0.000000) 90: 485.98 0.000000 0.00 0.000000 (-0.000002 0.000001 -0.000001) 91: 486.81 0.000000 0.00 0.000000 ( 0.000001 -0.000001 -0.000000) 92: 486.85 0.000000 0.00 0.000000 (-0.000001 0.000002 -0.000000) 93: 487.50 0.000000 0.00 0.000000 (-0.000002 0.000002 -0.000000) 94: 488.36 0.000000 0.00 0.000000 ( 0.000000 -0.000003 0.000000) 95: 488.69 0.000000 0.00 0.000000 ( 0.000000 -0.000002 0.000002) 96: 488.76 0.000000 0.00 0.000000 (-0.000001 -0.000001 -0.000000) 97: 572.50 0.000000 0.00 0.000000 (-0.000033 0.000012 0.000000) 98: 572.64 0.000000 0.00 0.000000 ( 0.000010 -0.000007 -0.000000) 99: 577.08 0.000000 0.00 0.000000 ( 0.000047 0.000311 -0.000000) 100: 741.23 0.000000 0.00 0.000000 ( 0.000008 -0.000017 0.000000) 101: 741.24 0.000000 0.00 0.000000 ( 0.000004 -0.000000 0.000000) 102: 908.38 0.000000 0.00 0.000000 ( 0.000022 0.000013 -0.000000) 103: 908.59 0.000000 0.00 0.000000 ( 0.000002 -0.000009 0.000000) 104: 1072.01 0.000000 0.00 0.000000 ( 0.000001 -0.000009 0.000000) 105: 1072.06 0.000000 0.00 0.000000 ( 0.000002 0.000000 -0.000000) 106: 1230.22 0.000000 0.00 0.000000 ( 0.000012 0.000005 -0.000000) 107: 1230.45 0.000000 0.00 0.000000 ( 0.000009 0.000012 0.000000) 108: 1381.66 0.000000 0.00 0.000000 (-0.000001 0.000007 -0.000000) 109: 1382.43 0.000000 0.00 0.000000 (-0.000001 -0.000001 -0.000000) 110: 1525.93 0.000000 0.00 0.000000 ( 0.000007 -0.000001 -0.000000) 111: 1526.02 0.000000 0.00 0.000000 ( 0.000001 -0.000001 -0.000000) 112: 1660.62 0.000000 0.00 0.000000 ( 0.000004 0.000003 0.000000) 113: 1661.20 0.000000 0.00 0.000000 (-0.000004 0.000003 -0.000000) 114: 1673.81 0.000000 0.00 0.000000 ( 0.000053 -0.000152 0.000000) 115: 1674.13 0.000000 0.00 0.000000 (-0.000236 -0.000047 0.000000) 116: 1785.51 0.000000 0.00 0.000000 ( 0.000001 -0.000007 0.000000) 117: 1785.76 0.000000 0.00 0.000000 (-0.000009 0.000020 0.000000) 118: 1898.66 0.000000 0.00 0.000000 (-0.000007 0.000008 0.000000) 119: 1898.89 0.000000 0.00 0.000000 ( 0.000002 0.000000 -0.000000) 120: 1975.07 0.000000 0.00 0.000000 ( 0.000046 0.000066 0.000000) 121: 1975.16 0.000000 0.00 0.000000 ( 0.000046 -0.000053 -0.000000) 122: 1998.56 0.000000 0.00 0.000000 (-0.000003 -0.000003 -0.000000) 123: 1999.20 0.000000 0.00 0.000000 (-0.000008 0.000010 -0.000000) 124: 2084.20 0.000000 0.00 0.000000 (-0.000000 0.000006 -0.000000) 125: 2084.36 0.000000 0.00 0.000000 (-0.000001 -0.000006 -0.000000) 126: 2123.42 0.000000 0.00 0.000000 ( 0.000028 -0.000004 0.000000) 127: 2124.32 0.000000 0.00 0.000000 ( 0.000005 0.000044 -0.000000) 128: 2152.51 0.000000 0.00 0.000000 (-0.000019 -0.000004 -0.000000) 129: 2153.68 0.000000 0.00 0.000000 ( 0.000011 -0.000008 -0.000000) 130: 2200.71 0.000000 0.00 0.000000 (-0.000014 -0.000010 -0.000000) 131: 2200.75 0.000000 0.00 0.000000 ( 0.000002 0.000013 -0.000000) 132: 2202.69 0.000000 0.00 0.000000 (-0.000009 -0.000006 0.000000) 133: 2203.23 0.000000 0.00 0.000000 ( 0.000013 -0.000001 0.000000) 134: 2230.76 0.000000 0.00 0.000000 ( 0.000024 -0.000006 -0.000000) 135: 2230.84 0.000000 0.00 0.000000 (-0.000015 -0.000011 -0.000000) 136: 2232.22 0.000000 0.00 0.000000 ( 0.000008 -0.000012 -0.000000) 137: 2232.41 0.000000 0.00 0.000000 ( 0.000015 0.000008 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: 9.44 369.686160 0.750000 7: 9.52 369.622059 0.750000 8: 12.04 0.000010 0.749996 9: 12.09 0.000006 0.749990 10: 26.33 0.000014 0.269519 11: 27.13 0.000025 0.237551 12: 29.40 0.000001 0.749997 13: 30.04 0.000002 0.750000 14: 50.78 0.013591 0.749327 15: 50.78 0.018753 0.741247 16: 53.83 0.000000 0.749902 17: 53.99 0.000000 0.749168 18: 80.90 0.000005 0.198651 19: 81.12 0.000005 0.339630 20: 84.13 0.000000 0.747554 21: 84.27 0.000002 0.749977 22: 116.67 0.000152 0.165300 23: 116.73 0.001469 0.200872 24: 119.76 0.000000 0.714312 25: 120.06 0.000000 0.419366 26: 156.54 0.000002 0.117655 27: 157.17 0.000007 0.132691 28: 159.72 0.000003 0.748211 29: 160.43 0.000003 0.743835 30: 183.73 1398.592650 0.118202 31: 200.13 0.000092 0.284613 32: 200.23 0.000731 0.440758 33: 203.29 0.000000 0.350909 34: 203.47 0.000000 0.680101 35: 244.98 0.000003 0.151739 36: 245.10 0.000010 0.120526 37: 248.12 0.000005 0.750000 38: 248.20 0.000005 0.749825 39: 258.60 0.000004 0.747274 40: 258.70 0.000004 0.749794 41: 289.31 0.002926 0.126521 42: 289.75 0.000848 0.505166 43: 292.45 0.000000 0.749133 44: 292.60 0.000000 0.721947 45: 331.52 0.000093 0.063414 46: 331.76 0.000002 0.199033 47: 334.44 0.000001 0.747740 48: 334.50 0.000002 0.749286 49: 369.31 0.003203 0.505607 50: 369.54 0.009663 0.683655 51: 372.03 0.000000 0.746131 52: 372.10 0.000000 0.738645 53: 401.66 0.000471 0.342250 54: 402.12 0.003278 0.750000 55: 404.33 0.000082 0.750000 56: 404.48 0.000055 0.749996 57: 407.10 210.589093 0.750000 58: 407.16 210.778575 0.749997 59: 428.11 0.007409 0.729965 60: 428.27 0.013959 0.749393 61: 430.70 0.000000 0.703655 62: 430.79 0.000000 0.737477 63: 447.81 0.004256 0.240815 64: 448.18 0.000177 0.255673 65: 448.30 0.000623 0.732278 66: 450.96 0.000000 0.749218 67: 451.18 0.000005 0.749900 68: 462.02 0.000429 0.038209 69: 462.79 0.007082 0.097067 70: 465.43 0.000000 0.750000 71: 466.29 0.000000 0.749982 72: 466.87 0.003782 0.103079 73: 466.95 0.001412 0.741769 74: 471.64 0.000663 0.031995 75: 471.74 0.000263 0.031196 76: 473.83 0.003292 0.447180 77: 474.01 0.002812 0.338282 78: 475.72 0.000021 0.749985 79: 475.81 0.000009 0.749944 80: 476.50 0.007187 0.718660 81: 476.68 0.001664 0.589142 82: 476.91 0.001998 0.606282 83: 477.20 0.000094 0.749997 84: 478.08 0.000934 0.109205 85: 478.43 0.000078 0.659931 86: 478.44 0.000641 0.695186 87: 482.11 0.000001 0.746080 88: 482.33 0.000003 0.749268 89: 485.76 0.000001 0.749168 90: 485.98 0.000014 0.749452 91: 486.81 0.000027 0.749954 92: 486.85 0.000121 0.750000 93: 487.50 0.000004 0.748978 94: 488.36 0.000004 0.749979 95: 488.69 0.000062 0.749924 96: 488.76 0.000009 0.749982 97: 572.50 0.004129 0.130111 98: 572.64 0.000072 0.123673 99: 577.08 0.256777 0.131457 100: 741.23 0.000168 0.749465 101: 741.24 0.000275 0.101269 102: 908.38 0.000009 0.659385 103: 908.59 0.000009 0.682716 104: 1072.01 0.000291 0.455229 105: 1072.06 0.000064 0.143039 106: 1230.22 0.000002 0.449239 107: 1230.45 0.000000 0.581916 108: 1381.66 0.000059 0.740241 109: 1382.43 0.000235 0.157578 110: 1525.93 0.000002 0.722428 111: 1526.02 0.000002 0.449706 112: 1660.62 0.000053 0.266088 113: 1661.20 0.000177 0.743796 114: 1673.81 0.011148 0.708838 115: 1674.13 0.007136 0.707047 116: 1785.51 0.000001 0.644766 117: 1785.76 0.000009 0.279068 118: 1898.66 0.000008 0.315698 119: 1898.89 0.000103 0.155063 120: 1975.07 0.003781 0.733550 121: 1975.16 0.005265 0.538781 122: 1998.56 0.000011 0.109829 123: 1999.20 0.000006 0.596158 124: 2084.20 0.000034 0.581856 125: 2084.36 0.000032 0.749967 126: 2123.42 0.000180 0.230430 127: 2124.32 0.000075 0.334720 128: 2152.51 0.000022 0.733018 129: 2153.68 0.000014 0.406004 130: 2200.71 0.000050 0.605316 131: 2200.75 0.000175 0.747438 132: 2202.69 0.000008 0.741775 133: 2203.23 0.000042 0.151653 134: 2230.76 0.000018 0.127450 135: 2230.84 0.000061 0.147666 136: 2232.22 0.000085 0.558215 137: 2232.41 0.000024 0.629358 The first frequency considered to be a vibration is 6 The total number of vibrations considered is 132 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 552.51 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. 9.44 E(vib) ... 0.58 freq. 9.52 E(vib) ... 0.58 freq. 12.04 E(vib) ... 0.58 freq. 12.09 E(vib) ... 0.58 freq. 26.33 E(vib) ... 0.56 freq. 27.13 E(vib) ... 0.55 freq. 29.40 E(vib) ... 0.55 freq. 30.04 E(vib) ... 0.55 freq. 50.78 E(vib) ... 0.52 freq. 50.78 E(vib) ... 0.52 freq. 53.83 E(vib) ... 0.52 freq. 53.99 E(vib) ... 0.52 freq. 80.90 E(vib) ... 0.48 freq. 81.12 E(vib) ... 0.48 freq. 84.13 E(vib) ... 0.48 freq. 84.27 E(vib) ... 0.48 freq. 116.67 E(vib) ... 0.44 freq. 116.73 E(vib) ... 0.44 freq. 119.76 E(vib) ... 0.44 freq. 120.06 E(vib) ... 0.44 freq. 156.54 E(vib) ... 0.40 freq. 157.17 E(vib) ... 0.40 freq. 159.72 E(vib) ... 0.39 freq. 160.43 E(vib) ... 0.39 freq. 183.73 E(vib) ... 0.37 freq. 200.13 E(vib) ... 0.35 freq. 200.23 E(vib) ... 0.35 freq. 203.29 E(vib) ... 0.35 freq. 203.47 E(vib) ... 0.35 freq. 244.98 E(vib) ... 0.31 freq. 245.10 E(vib) ... 0.31 freq. 248.12 E(vib) ... 0.31 freq. 248.20 E(vib) ... 0.31 freq. 258.60 E(vib) ... 0.30 freq. 258.70 E(vib) ... 0.30 freq. 289.31 E(vib) ... 0.27 freq. 289.75 E(vib) ... 0.27 freq. 292.45 E(vib) ... 0.27 freq. 292.60 E(vib) ... 0.27 freq. 331.52 E(vib) ... 0.24 freq. 331.76 E(vib) ... 0.24 freq. 334.44 E(vib) ... 0.24 freq. 334.50 E(vib) ... 0.24 freq. 369.31 E(vib) ... 0.21 freq. 369.54 E(vib) ... 0.21 freq. 372.03 E(vib) ... 0.21 freq. 372.10 E(vib) ... 0.21 freq. 401.66 E(vib) ... 0.19 freq. 402.12 E(vib) ... 0.19 freq. 404.33 E(vib) ... 0.19 freq. 404.48 E(vib) ... 0.19 freq. 407.10 E(vib) ... 0.19 freq. 407.16 E(vib) ... 0.19 freq. 428.11 E(vib) ... 0.18 freq. 428.27 E(vib) ... 0.18 freq. 430.70 E(vib) ... 0.18 freq. 430.79 E(vib) ... 0.18 freq. 447.81 E(vib) ... 0.17 freq. 448.18 E(vib) ... 0.17 freq. 448.30 E(vib) ... 0.17 freq. 450.96 E(vib) ... 0.17 freq. 451.18 E(vib) ... 0.16 freq. 462.02 E(vib) ... 0.16 freq. 462.79 E(vib) ... 0.16 freq. 465.43 E(vib) ... 0.16 freq. 466.29 E(vib) ... 0.16 freq. 466.87 E(vib) ... 0.16 freq. 466.95 E(vib) ... 0.16 freq. 471.64 E(vib) ... 0.15 freq. 471.74 E(vib) ... 0.15 freq. 473.83 E(vib) ... 0.15 freq. 474.01 E(vib) ... 0.15 freq. 475.72 E(vib) ... 0.15 freq. 475.81 E(vib) ... 0.15 freq. 476.50 E(vib) ... 0.15 freq. 476.68 E(vib) ... 0.15 freq. 476.91 E(vib) ... 0.15 freq. 477.20 E(vib) ... 0.15 freq. 478.08 E(vib) ... 0.15 freq. 478.43 E(vib) ... 0.15 freq. 478.44 E(vib) ... 0.15 freq. 482.11 E(vib) ... 0.15 freq. 482.33 E(vib) ... 0.15 freq. 485.76 E(vib) ... 0.15 freq. 485.98 E(vib) ... 0.15 freq. 486.81 E(vib) ... 0.15 freq. 486.85 E(vib) ... 0.15 freq. 487.50 E(vib) ... 0.15 freq. 488.36 E(vib) ... 0.15 freq. 488.69 E(vib) ... 0.15 freq. 488.76 E(vib) ... 0.15 freq. 572.50 E(vib) ... 0.11 freq. 572.64 E(vib) ... 0.11 freq. 577.08 E(vib) ... 0.11 freq. 741.23 E(vib) ... 0.06 freq. 741.24 E(vib) ... 0.06 freq. 908.38 E(vib) ... 0.03 freq. 908.59 E(vib) ... 0.03 freq. 1072.01 E(vib) ... 0.02 freq. 1072.06 E(vib) ... 0.02 freq. 1230.22 E(vib) ... 0.01 freq. 1230.45 E(vib) ... 0.01 freq. 1381.66 E(vib) ... 0.01 freq. 1382.43 E(vib) ... 0.01 freq. 1525.93 E(vib) ... 0.00 freq. 1526.02 E(vib) ... 0.00 freq. 1660.62 E(vib) ... 0.00 freq. 1661.20 E(vib) ... 0.00 freq. 1673.81 E(vib) ... 0.00 freq. 1674.13 E(vib) ... 0.00 freq. 1785.51 E(vib) ... 0.00 freq. 1785.76 E(vib) ... 0.00 freq. 1898.66 E(vib) ... 0.00 freq. 1898.89 E(vib) ... 0.00 freq. 1975.07 E(vib) ... 0.00 freq. 1975.16 E(vib) ... 0.00 freq. 1998.56 E(vib) ... 0.00 freq. 1999.20 E(vib) ... 0.00 freq. 2084.20 E(vib) ... 0.00 freq. 2084.36 E(vib) ... 0.00 freq. 2123.42 E(vib) ... 0.00 freq. 2124.32 E(vib) ... 0.00 freq. 2152.51 E(vib) ... 0.00 freq. 2153.68 E(vib) ... 0.00 freq. 2200.71 E(vib) ... 0.00 freq. 2200.75 E(vib) ... 0.00 freq. 2202.69 E(vib) ... 0.00 freq. 2203.23 E(vib) ... 0.00 freq. 2230.76 E(vib) ... 0.00 freq. 2230.84 E(vib) ... 0.00 freq. 2232.22 E(vib) ... 0.00 freq. 2232.41 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 ... -1751.26642876 Eh Zero point energy ... 0.21959598 Eh 137.80 kcal/mol Thermal vibrational correction ... 0.04149238 Eh 26.04 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 -1751.00250786 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.04432492 Eh 27.81 kcal/mol Non-thermal (ZPE) correction 0.21959598 Eh 137.80 kcal/mol ----------------------------------------------------------------------- Total correction 0.26392090 Eh 165.61 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -1751.00250786 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1751.00156365 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: Cs, Symmetry Number: 1 Rotational constants in cm-1: 0.000699 0.000698 0.000349 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 ... 0.07572309 Eh 47.52 kcal/mol Rotational entropy ... 0.02012933 Eh 12.63 kcal/mol Translational entropy ... 0.02129207 Eh 13.36 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.11714449 Eh 73.51 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)= 0.02012933 Eh 12.63 kcal/mol| | sn= 2 | S(rot)= 0.01947487 Eh 12.22 kcal/mol| | sn= 3 | S(rot)= 0.01909204 Eh 11.98 kcal/mol| | sn= 4 | S(rot)= 0.01882042 Eh 11.81 kcal/mol| | sn= 5 | S(rot)= 0.01860973 Eh 11.68 kcal/mol| | sn= 6 | S(rot)= 0.01843759 Eh 11.57 kcal/mol| | sn= 7 | S(rot)= 0.01829204 Eh 11.48 kcal/mol| | sn= 8 | S(rot)= 0.01816596 Eh 11.40 kcal/mol| | sn= 9 | S(rot)= 0.01805475 Eh 11.33 kcal/mol| | sn=10 | S(rot)= 0.01795527 Eh 11.27 kcal/mol| | sn=11 | S(rot)= 0.01786528 Eh 11.21 kcal/mol| | sn=12 | S(rot)= 0.01778313 Eh 11.16 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01284112 Eh 8.06 kcal/mol| | Cinfv | S(rot)= 0.01349558 Eh 8.47 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -1751.00156365 Eh Total entropy correction ... -0.11714449 Eh -73.51 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -1751.11870814 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.14772062 Eh 92.70 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 C46-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 ... 2388.495 sec (= 39.808 min) Startup calculation ... 25.108 sec (= 0.418 min) 1.1 % SCF iterations ... 64.025 sec (= 1.067 min) 2.7 % SCF Response ... 27.792 sec (= 0.463 min) 1.2 % Property calculations ... 10.199 sec (= 0.170 min) 0.4 % SCF Gradient evaluation ... 22.983 sec (= 0.383 min) 1.0 % Numerical frequency calculation ... 2238.388 sec (= 37.306 min) 93.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 39 minutes 8 seconds 295 msec ORCA terminated with exit code 0.