Job execution start: Thu 26 Feb 08:08:24 GMT 2026 PBS Job ID is: 1805142.pbs-7 with array index -1 PBS Job name is: OReCpS4 The output file name is: /rds/general/user/rzepa/home/orca/OReCpS4.out Original temporary directory is: /var/tmp/pbs.1805142.pbs-7 Temporary directory is: /dev/shm/1805142-OReCpS4 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1805142-OReCpS4-stfP ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 7.3G 856G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 120M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 120M 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 248M 767M 25% /boot /dev/sda5 863G 7.3G 856G 1% /var /dev/sda4 10G 105M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125360 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125360 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 Input file: OReCpS4.inp 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 Feb 26 08:08:27 2026 * Host name: cx3-13-16 * Process ID: 1127211 * Working dir.: /var/tmp/pbs.1805142.pbs-7 *********************************** [file orca_main/run.cpp, line 383]: Cannot open input file: OReCpS4.inp ORCA terminated with exit code 2. Job execution start: Thu 26 Feb 08:11:36 GMT 2026 PBS Job ID is: 1805146.pbs-7 with array index -1 PBS Job name is: OReCpS4 The output file name is: /rds/general/user/rzepa/home/orca/OReCpS4.out Original temporary directory is: /var/tmp/pbs.1805146.pbs-7 Temporary directory is: /dev/shm/1805146-OReCpS4 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1805146-OReCpS4-FuKd ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 78G 786G 9% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 1.2G 503G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 1.2G 503G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 78G 786G 9% /var /dev/sda2 1014M 246M 769M 25% /boot /dev/sda4 10G 150M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125343 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125343 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/orca/1.41516400 File not found: /rds/general/user/rzepa/home/orca/1.41516400 Checking file: /rds/general/user/rzepa/home/orca/-1.62201600 File not found: /rds/general/user/rzepa/home/orca/-1.62201600 Checking file: /rds/general/user/rzepa/home/orca/0.16891100 File not found: /rds/general/user/rzepa/home/orca/0.16891100 Checking file: /rds/general/user/rzepa/home/orca/3.32664600 File not found: /rds/general/user/rzepa/home/orca/3.32664600 Checking file: /rds/general/user/rzepa/home/orca/-0.91318100 File not found: /rds/general/user/rzepa/home/orca/-0.91318100 Checking file: /rds/general/user/rzepa/home/orca/-0.44488600 File not found: /rds/general/user/rzepa/home/orca/-0.44488600 Checking file: /rds/general/user/rzepa/home/orca/3.24179100 File not found: /rds/general/user/rzepa/home/orca/3.24179100 Checking file: /rds/general/user/rzepa/home/orca/0.94214400 File not found: 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/rds/general/user/rzepa/home/orca/3.19812000 Checking file: /rds/general/user/rzepa/home/orca/1.23497600 File not found: /rds/general/user/rzepa/home/orca/1.23497600 Checking file: /rds/general/user/rzepa/home/orca/-2.29256900 File not found: /rds/general/user/rzepa/home/orca/-2.29256900 Checking file: /rds/general/user/rzepa/home/orca/3.31391200 File not found: /rds/general/user/rzepa/home/orca/3.31391200 Checking file: /rds/general/user/rzepa/home/orca/1.22971800 File not found: /rds/general/user/rzepa/home/orca/1.22971800 Checking file: /rds/general/user/rzepa/home/orca/-1.39191000 File not found: /rds/general/user/rzepa/home/orca/-1.39191000 Checking file: /rds/general/user/rzepa/home/orca/3.27395700 File not found: /rds/general/user/rzepa/home/orca/3.27395700 Checking file: /rds/general/user/rzepa/home/orca/-0.30894800 File not found: /rds/general/user/rzepa/home/orca/-0.30894800 Checking file: /rds/general/user/rzepa/home/orca/-3.04700100 File not found: 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/rds/general/user/rzepa/home/orca/-1.05492000 Checking file: /rds/general/user/rzepa/home/orca/-2.64186000 File not found: /rds/general/user/rzepa/home/orca/-2.64186000 Checking file: /rds/general/user/rzepa/home/orca/-2.85841400 File not found: /rds/general/user/rzepa/home/orca/-2.85841400 Checking file: /rds/general/user/rzepa/home/orca/-0.18224900 File not found: /rds/general/user/rzepa/home/orca/-0.18224900 Checking file: /rds/general/user/rzepa/home/orca/-2.96642300 File not found: /rds/general/user/rzepa/home/orca/-2.96642300 Checking file: /rds/general/user/rzepa/home/orca/-1.76522600 File not found: /rds/general/user/rzepa/home/orca/-1.76522600 Checking file: /rds/general/user/rzepa/home/orca/-1.55940900 File not found: /rds/general/user/rzepa/home/orca/-1.55940900 Checking file: /rds/general/user/rzepa/home/orca/-4.11973100 File not found: /rds/general/user/rzepa/home/orca/-4.11973100 Checking file: /rds/general/user/rzepa/home/orca/-1.85891300 File not found: /rds/general/user/rzepa/home/orca/-1.85891300 Checking file: /rds/general/user/rzepa/home/orca/-0.20805800 File not found: /rds/general/user/rzepa/home/orca/-0.20805800 Checking file: /rds/general/user/rzepa/home/orca/-0.20224100 File not found: /rds/general/user/rzepa/home/orca/-0.20224100 Checking file: /rds/general/user/rzepa/home/orca/-2.00872500 File not found: /rds/general/user/rzepa/home/orca/-2.00872500 Checking file: /rds/general/user/rzepa/home/orca/2.71056100 File not found: /rds/general/user/rzepa/home/orca/2.71056100 Checking file: /rds/general/user/rzepa/home/orca/-1.02596100 File not found: /rds/general/user/rzepa/home/orca/-1.02596100 Checking file: /rds/general/user/rzepa/home/orca/-2.99169400 File not found: /rds/general/user/rzepa/home/orca/-2.99169400 Checking file: /rds/general/user/rzepa/home/orca/1.47368500 File not found: /rds/general/user/rzepa/home/orca/1.47368500 Checking file: /rds/general/user/rzepa/home/orca/-1.95696300 File not found: /rds/general/user/rzepa/home/orca/-1.95696300 Checking file: /rds/general/user/rzepa/home/orca/-2.30542300 File not found: /rds/general/user/rzepa/home/orca/-2.30542300 Checking file: /rds/general/user/rzepa/home/orca/2.83024800 File not found: /rds/general/user/rzepa/home/orca/2.83024800 Checking file: /rds/general/user/rzepa/home/orca/-0.16894000 File not found: /rds/general/user/rzepa/home/orca/-0.16894000 Checking file: /rds/general/user/rzepa/home/orca/-0.10860300 File not found: /rds/general/user/rzepa/home/orca/-0.10860300 Checking file: /rds/general/user/rzepa/home/orca/-0.45365100 File not found: /rds/general/user/rzepa/home/orca/-0.45365100 Input file: OReCpS4.inp ! LibXC(MN15L) def2-QZVPP EDA %maxcore 4000 %pal nprocs 16 end %eda frag1 "LibXC(MN15L) def2-QZVPP" frag2 "LibXC(MN15L) def2-QZVPP" frag1_c 0 frag1_m 3 frag1_sf true frag2_c 0 frag2_m 3 end * xyz 0 1 S 1.41516400 -1.62201600 0.16891100 S 3.32664600 -0.91318100 -0.44488600 S 3.24179100 0.94214400 0.29867000 S 1.35554100 1.57640500 -0.45460000 O -0.64591600 -0.46886700 -2.05251500 C -0.95183300 0.45711900 1.65520400 C -1.54943300 1.37634600 0.71168200 C -2.42214300 0.61595100 -0.14365200 C -2.33060000 -0.75986900 0.22923300 C -1.41780900 -0.86697800 1.34414100 C 0.02698800 0.79887600 2.74647200 C -1.42355300 2.87186600 0.71462900 C -3.24354800 1.12506000 -1.28825600 C -3.04739100 -1.87733800 -0.46602600 C -1.12860900 -2.11317600 2.12840800 H 0.47015100 1.79150400 2.58539300 H 0.85283700 0.07002400 2.78423900 H -0.47502300 0.79642100 3.72879600 H -0.51377900 3.19812000 1.23497600 H -2.29256900 3.31391200 1.22971800 H -1.39191000 3.27395700 -0.30894800 H -3.04700100 0.53308800 -2.19736000 H -3.03362500 2.18159400 -1.50327600 H -4.31677200 1.02520000 -1.05492000 H -2.64186000 -2.85841400 -0.18224900 H -2.96642300 -1.76522600 -1.55940900 H -4.11973100 -1.85891300 -0.20805800 H -0.20224100 -2.00872500 2.71056100 H -1.02596100 -2.99169400 1.47368500 H -1.95696300 -2.30542300 2.83024800 Re -0.16894000 -0.10860300 -0.45365100 * %Frag Definition 1 {0:3} end 2 {4:30} end end end 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 Feb 26 08:11:52 2026 * Host name: cx3-3-10 * Process ID: 2279756 * Working dir.: /var/tmp/pbs.1805146.pbs-7 *********************************** Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes LibXC by S. Lehtola, C. Steigemann, M. J. T. Oliveira & M. A. L. Marques Please cite in your paper: Lehtola, S.; Steigemann, C.; Oliveira, M.J.T.; Marques, M. A. L. Software X, 7, (2018), 1. Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ cite the ECPs for Re [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Re [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-QZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: At least one of the fragments or the adduct is open shell. The type of calculation will be change to UHF. WARNING: SpinFlip will change the spin of all the unpaired electrons in fragment 1. ================================================================================ INPUT FILE ================================================================================ NAME = OReCpS4.inp | 1> ! LibXC(MN15L) def2-QZVPP EDA | 2> | 3> %maxcore 4000 | 4> %pal nprocs 16 end | 5> | 6> %eda | 7> frag1 "LibXC(MN15L) def2-QZVPP" | 8> frag2 "LibXC(MN15L) def2-QZVPP" | 9> frag1_c 0 | 10> frag1_m 3 | 11> frag1_sf true | 12> frag2_c 0 | 13> frag2_m 3 | 14> end | 15> | 16> * xyz 0 1 | 17> S 1.41516400 -1.62201600 0.16891100 | 18> S 3.32664600 -0.91318100 -0.44488600 | 19> S 3.24179100 0.94214400 0.29867000 | 20> S 1.35554100 1.57640500 -0.45460000 | 21> O -0.64591600 -0.46886700 -2.05251500 | 22> C -0.95183300 0.45711900 1.65520400 | 23> C -1.54943300 1.37634600 0.71168200 | 24> C -2.42214300 0.61595100 -0.14365200 | 25> C -2.33060000 -0.75986900 0.22923300 | 26> C -1.41780900 -0.86697800 1.34414100 | 27> C 0.02698800 0.79887600 2.74647200 | 28> C -1.42355300 2.87186600 0.71462900 | 29> C -3.24354800 1.12506000 -1.28825600 | 30> C -3.04739100 -1.87733800 -0.46602600 | 31> C -1.12860900 -2.11317600 2.12840800 | 32> H 0.47015100 1.79150400 2.58539300 | 33> H 0.85283700 0.07002400 2.78423900 | 34> H -0.47502300 0.79642100 3.72879600 | 35> H -0.51377900 3.19812000 1.23497600 | 36> H -2.29256900 3.31391200 1.22971800 | 37> H -1.39191000 3.27395700 -0.30894800 | 38> H -3.04700100 0.53308800 -2.19736000 | 39> H -3.03362500 2.18159400 -1.50327600 | 40> H -4.31677200 1.02520000 -1.05492000 | 41> H -2.64186000 -2.85841400 -0.18224900 | 42> H -2.96642300 -1.76522600 -1.55940900 | 43> H -4.11973100 -1.85891300 -0.20805800 | 44> H -0.20224100 -2.00872500 2.71056100 | 45> H -1.02596100 -2.99169400 1.47368500 | 46> H -1.95696300 -2.30542300 2.83024800 | 47> Re -0.16894000 -0.10860300 -0.45365100 | 48> * | 49> | 50> %Frag | 51> Definition | 52> 1 {0:3} end | 53> 2 {4:30} end | 54> end | 55> end | 56> | 57> | 58> ****END OF INPUT**** ================================================================================ --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- S 1.415164 -1.622016 0.168911 S 3.326646 -0.913181 -0.444886 S 3.241791 0.942144 0.298670 S 1.355541 1.576405 -0.454600 O -0.645916 -0.468867 -2.052515 C -0.951833 0.457119 1.655204 C -1.549433 1.376346 0.711682 C -2.422143 0.615951 -0.143652 C -2.330600 -0.759869 0.229233 C -1.417809 -0.866978 1.344141 C 0.026988 0.798876 2.746472 C -1.423553 2.871866 0.714629 C -3.243548 1.125060 -1.288256 C -3.047391 -1.877338 -0.466026 C -1.128609 -2.113176 2.128408 H 0.470151 1.791504 2.585393 H 0.852837 0.070024 2.784239 H -0.475023 0.796421 3.728796 H -0.513779 3.198120 1.234976 H -2.292569 3.313912 1.229718 H -1.391910 3.273957 -0.308948 H -3.047001 0.533088 -2.197360 H -3.033625 2.181594 -1.503276 H -4.316772 1.025200 -1.054920 H -2.641860 -2.858414 -0.182249 H -2.966423 -1.765226 -1.559409 H -4.119731 -1.858913 -0.208058 H -0.202241 -2.008725 2.710561 H -1.025961 -2.991694 1.473685 H -1.956963 -2.305423 2.830248 Re -0.168940 -0.108603 -0.453651 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 S 16.0000 1 32.060 2.674272 -3.065166 0.319196 1 S 16.0000 1 32.060 6.286450 -1.725662 -0.840713 2 S 16.0000 1 32.060 6.126097 1.780394 0.564405 3 S 16.0000 1 32.060 2.561601 2.978974 -0.859070 4 O 8.0000 2 15.999 -1.220604 -0.886030 -3.878691 5 C 6.0000 2 12.011 -1.798704 0.863830 3.127882 6 C 6.0000 2 12.011 -2.928004 2.600917 1.344884 7 C 6.0000 2 12.011 -4.577187 1.163979 -0.271463 8 C 6.0000 2 12.011 -4.404196 -1.435944 0.433188 9 C 6.0000 2 12.011 -2.679271 -1.638351 2.540058 10 C 6.0000 2 12.011 0.051000 1.509657 5.190080 11 C 6.0000 2 12.011 -2.690125 5.427040 1.350453 12 C 6.0000 2 12.011 -6.129417 2.126055 -2.434451 13 C 6.0000 2 12.011 -5.758734 -3.547655 -0.880662 14 C 6.0000 2 12.011 -2.132762 -3.993324 4.022108 15 H 1.0000 2 1.008 0.888457 3.385452 4.885685 16 H 1.0000 2 1.008 1.611628 0.132326 5.261449 17 H 1.0000 2 1.008 -0.897663 1.505018 7.046403 18 H 1.0000 2 1.008 -0.970902 6.043571 2.333766 19 H 1.0000 2 1.008 -4.332328 6.262386 2.323830 20 H 1.0000 2 1.008 -2.630329 6.186882 -0.583827 21 H 1.0000 2 1.008 -5.757997 1.007390 -4.152409 22 H 1.0000 2 1.008 -5.732720 4.122615 -2.840780 23 H 1.0000 2 1.008 -8.157517 1.937347 -1.993510 24 H 1.0000 2 1.008 -4.992392 -5.401620 -0.344401 25 H 1.0000 2 1.008 -5.605727 -3.335794 -2.946856 26 H 1.0000 2 1.008 -7.785163 -3.512836 -0.393173 27 H 1.0000 2 1.008 -0.382180 -3.795940 5.122218 28 H 1.0000 2 1.008 -1.938785 -5.653482 2.784861 29 H 1.0000 2 1.008 -3.698124 -4.356618 5.348394 30 Re 15.0000* 2 186.207 -0.319250 -0.205230 -0.857276 * core charge reduced due to ECP ---------------------------------------------- CARTESIAN COORDINATES OF FRAGMENTS (ANGSTROEM) ---------------------------------------------- FRAGMENT 1 S 1.415164 -1.622016 0.168911 S 3.326646 -0.913181 -0.444886 S 3.241791 0.942144 0.298670 S 1.355541 1.576405 -0.454600 FRAGMENT 2 O -0.645916 -0.468867 -2.052515 C -0.951833 0.457119 1.655204 C -1.549433 1.376346 0.711682 C -2.422143 0.615951 -0.143652 C -2.330600 -0.759869 0.229233 C -1.417809 -0.866978 1.344141 C 0.026988 0.798876 2.746472 C -1.423553 2.871866 0.714629 C -3.243548 1.125060 -1.288256 C -3.047391 -1.877338 -0.466026 C -1.128609 -2.113176 2.128408 H 0.470151 1.791504 2.585393 H 0.852837 0.070024 2.784239 H -0.475023 0.796421 3.728796 H -0.513779 3.198120 1.234976 H -2.292569 3.313912 1.229718 H -1.391910 3.273957 -0.308948 H -3.047001 0.533088 -2.197360 H -3.033625 2.181594 -1.503276 H -4.316772 1.025200 -1.054920 H -2.641860 -2.858414 -0.182249 H -2.966423 -1.765226 -1.559409 H -4.119731 -1.858913 -0.208058 H -0.202241 -2.008725 2.710561 H -1.025961 -2.991694 1.473685 H -1.956963 -2.305423 2.830248 Re -0.168940 -0.108603 -0.453651 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 2.129074270841 0.00000000 0.00000000 S 2 1 0 2.000576604828 99.41174432 0.00000000 S 3 2 1 2.127825597064 100.51321252 310.07104244 O 1 2 3 3.242304251004 104.76095160 81.32936643 C 4 3 2 3.320850620562 106.89114851 83.89887837 C 6 4 3 1.446491549237 70.02899152 170.05700373 C 7 6 4 1.439242700757 107.60268070 111.27834197 C 8 7 6 1.428392108797 108.35367879 357.89734667 C 6 4 3 1.437750565277 113.46196418 271.71710108 C 6 4 3 1.505242254560 86.11514932 38.63384925 C 7 6 4 1.500811290472 126.67778387 284.51168186 C 8 7 6 1.498004160449 127.37477963 181.07260335 C 9 8 7 1.498636507203 124.50309142 182.67791624 C 10 6 4 1.500573497864 126.10685050 109.17524981 H 11 6 4 1.098931406046 111.16472082 45.39857692 H 11 6 4 1.102124382724 111.22073790 285.68591271 H 11 6 4 1.103168850232 110.43476531 165.79076413 H 12 7 6 1.097675454768 111.50746556 23.98474215 H 12 7 6 1.102683160429 109.52907079 264.23117923 H 12 7 6 1.100176497958 111.39377241 144.68804133 H 13 8 7 1.102511521395 110.47593557 127.50639541 H 13 8 7 1.098437690306 111.81873100 6.27179057 H 13 8 7 1.102827032073 109.94847927 245.89457324 H 14 9 8 1.098860726146 111.67926516 165.60641377 H 14 9 8 1.102094053272 110.44259067 44.57014554 H 14 9 8 1.103086599161 110.12166573 285.91687898 H 15 10 6 1.099076793602 111.12157184 335.84273852 H 15 10 6 1.100451132471 111.71679917 214.89043560 H 15 10 6 1.102591784808 109.43233251 95.29383397 Re 5 1 2 1.706945325653 41.89905434 257.61196864 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 4.023367290668 0.00000000 0.00000000 S 2 1 0 3.780541893055 99.41174432 0.00000000 S 3 2 1 4.021007639199 100.51321252 310.07104244 O 1 2 3 6.127067077246 104.76095160 81.32936643 C 4 3 2 6.275498204525 106.89114851 83.89887837 C 6 4 3 2.733472883089 70.02899152 170.05700373 C 7 6 4 2.719774544675 107.60268070 111.27834197 C 8 7 6 2.699269897481 108.35367879 357.89734667 C 6 4 3 2.716954817264 113.46196418 271.71710108 C 6 4 3 2.844495626325 86.11514932 38.63384925 C 7 6 4 2.836122317690 126.67778387 284.51168186 C 8 7 6 2.830817610723 127.37477963 181.07260335 C 9 8 7 2.832012572911 124.50309142 182.67791624 C 10 6 4 2.835672954784 126.10685050 109.17524981 H 11 6 4 2.076679397392 111.16472082 45.39857692 H 11 6 4 2.082713248865 111.22073790 285.68591271 H 11 6 4 2.084687006411 110.43476531 165.79076413 H 12 7 6 2.074305993440 111.50746556 23.98474215 H 12 7 6 2.083769185697 109.52907079 264.23117923 H 12 7 6 2.079032280117 111.39377241 144.68804133 H 13 8 7 2.083444834930 110.47593557 127.50639541 H 13 8 7 2.075746409856 111.81873100 6.27179057 H 13 8 7 2.084041063704 109.94847927 245.89457324 H 14 9 8 2.076545831738 111.67926516 165.60641377 H 14 9 8 2.082655934507 110.44259067 44.57014554 H 14 9 8 2.084531574413 110.12166573 285.91687898 H 15 10 6 2.076954140056 111.12157184 335.84273852 H 15 10 6 2.079551264134 111.71679917 214.89043560 H 15 10 6 2.083596510798 109.43233251 95.29383397 Re 5 1 2 3.225659191061 41.89905434 257.61196864 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type S : 20s14p4d2f1g contracted to 9s6p4d2f1g pattern {1031111111/821111/1111/11/1} Group 2 Type O : 15s8p3d2f1g contracted to 7s4p3d2f1g pattern {8211111/5111/111/11/1} Group 3 Type C : 15s8p3d2f1g contracted to 7s4p3d2f1g pattern {8211111/5111/111/11/1} Group 4 Type H : 7s3p2d1f contracted to 4s3p2d1f pattern {4111/111/11/1} Group 5 Type Re : 10s8p6d4f2g contracted to 7s5p4d4f2g pattern {4111111/41111/3111/1111/11} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4O basis set group => 2 Atom 5C basis set group => 3 Atom 6C basis set group => 3 Atom 7C basis set group => 3 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30Re basis set group => 5 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 5 Type Re : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4O basis set group => 2 Atom 5C basis set group => 3 Atom 6C basis set group => 3 Atom 7C basis set group => 3 Atom 8C basis set group => 3 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11C basis set group => 3 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14C basis set group => 3 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 Atom 24H basis set group => 4 Atom 25H basis set group => 4 Atom 26H basis set group => 4 Atom 27H basis set group => 4 Atom 28H basis set group => 4 Atom 29H basis set group => 4 Atom 30Re basis set group => 5 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Re ECP Def2-ECP (replacing 60 core electrons, lmax=3) Atom 30Re ECP group => 1 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 31 Number of basis functions ... 1445 Number of shells ... 447 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 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 ... 997 # of shells in Aux-J ... 331 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 447 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 100128 Shell pairs after pre-screening ... 70383 Total number of primitive shell pairs ... 251828 Primitive shell pairs kept ... 123326 la=0 lb=0: 10645 shell pairs la=1 lb=0: 15341 shell pairs la=1 lb=1: 5450 shell pairs la=2 lb=0: 9906 shell pairs la=2 lb=1: 7237 shell pairs la=2 lb=2: 2416 shell pairs la=3 lb=0: 5889 shell pairs la=3 lb=1: 4272 shell pairs la=3 lb=2: 2867 shell pairs la=3 lb=3: 859 shell pairs la=4 lb=0: 2132 shell pairs la=4 lb=1: 1580 shell pairs la=4 lb=2: 1039 shell pairs la=4 lb=3: 625 shell pairs la=4 lb=4: 125 shell pairs Checking whether 4 symmetric matrices of dimension 1445 fit in memory :Max Core in MB = 4000.00 MB in use = 90.25 MB left = 3909.75 MB needed = 31.88 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1962.172108190976 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.012e-06 Time for diagonalization ... 0.374 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.162 sec Total time needed ... 0.553 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 154902 Total number of batches ... 2437 Average number of points per batch ... 63 Average number of grid points per atom ... 4997 Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 11.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 144.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Minnesota MN15-L exchange functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 40 Parameter 0 _CC000 = 6.708642e-01 : CC000 Parameter 1 _CC001 = -8.220039e-01 : CC001 Parameter 2 _CC002 = -1.022407e+00 : CC002 Parameter 3 _CC003 = 1.689461e+00 : CC003 Parameter 4 _CC004 = -5.620320e-03 : CC004 Parameter 5 _CC005 = -1.102938e-01 : CC005 Parameter 6 _CC010 = 9.722452e-01 : CC010 Parameter 7 _CC011 = -6.697642e+00 : CC011 Parameter 8 _CC012 = -4.322814e+00 : CC012 Parameter 9 _CC013 = -6.786641e+00 : CC013 Parameter 10 _CC014 = -5.687461e+00 : CC014 Parameter 11 _CC020 = 9.419644e+00 : CC020 Parameter 12 _CC021 = 1.183939e+01 : CC021 Parameter 13 _CC022 = 5.086951e+00 : CC022 Parameter 14 _CC023 = 4.302370e+00 : CC023 Parameter 15 _CC030 = -8.073441e+00 : CC030 Parameter 16 _CC031 = 2.429989e+00 : CC031 Parameter 17 _CC032 = 1.109486e+01 : CC032 Parameter 18 _CC100 = 1.247334e+00 : CC100 Parameter 19 _CC101 = 3.700485e+00 : CC101 Parameter 20 _CC102 = 8.677916e-01 : CC102 Parameter 21 _CC103 = -5.911905e-01 : CC103 Parameter 22 _CC104 = -2.953054e-01 : CC104 Parameter 23 _CC110 = -5.825759e+00 : CC110 Parameter 24 _CC111 = 2.537532e+00 : CC111 Parameter 25 _CC112 = 3.143391e+00 : CC112 Parameter 26 _CC113 = 2.939126e+00 : CC113 Parameter 27 _CC120 = 5.993421e-01 : CC120 Parameter 28 _CC121 = 2.241703e+00 : CC121 Parameter 29 _CC122 = 2.035714e+00 : CC122 Parameter 30 _CC200 = -1.525344e+00 : CC200 Parameter 31 _CC201 = -2.325876e+00 : CC201 Parameter 32 _CC202 = 1.141941e+00 : CC202 Parameter 33 _CC203 = -1.563165e+00 : CC203 Parameter 34 _CC210 = 7.882033e+00 : CC210 Parameter 35 _CC211 = 1.193401e+01 : CC211 Parameter 36 _CC212 = 9.852928e+00 : CC212 Parameter 37 _CC300 = 5.840302e-01 : CC300 Parameter 38 _CC301 = -7.209411e-01 : CC301 Parameter 39 _CC302 = -2.836037e+00 : CC302 Functional kind .... Correlation Functional name .... Minnesota MN15-L correlation functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 24 Parameter 0 _a0 = 9.520581e-01 : a0 Parameter 1 _a1 = -7.569544e-01 : a1 Parameter 2 _a2 = 5.677396e+00 : a2 Parameter 3 _a3 = -5.017105e+00 : a3 Parameter 4 _a4 = -5.106541e+00 : a4 Parameter 5 _a5 = -4.812053e+00 : a5 Parameter 6 _a6 = 3.397640e+00 : a6 Parameter 7 _a7 = 1.980042e+00 : a7 Parameter 8 _a8 = 1.012310e+01 : a8 Parameter 9 _a9 = 0.000000e+00 : a9 Parameter 10 _a10 = 0.000000e+00 : a10 Parameter 11 _a11 = 0.000000e+00 : a11 Parameter 12 _b0 = 8.195049e-01 : b0 Parameter 13 _b1 = -7.689359e+00 : b1 Parameter 14 _b2 = -7.053266e-01 : b2 Parameter 15 _b3 = -6.000964e-01 : b3 Parameter 16 _b4 = 1.103333e+01 : b4 Parameter 17 _b5 = 5.861969e+00 : b5 Parameter 18 _b6 = 8.913865e+00 : b6 Parameter 19 _b7 = 5.745299e+00 : b7 Parameter 20 _b8 = 4.254881e+00 : b8 Parameter 21 _b9 = 0.000000e+00 : b9 Parameter 22 _b10 = 0.000000e+00 : b10 Parameter 23 _b11 = 0.000000e+00 : b11 Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 997 General Settings: Integral files IntName .... OReCpS4 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 162 Basis Dimension Dim .... 1445 Nuclear Repulsion ENuc .... 1962.1721081910 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Atomic calculation to generate a density for atom 30 (Re with ECP) Multiplicity assumed : 6 Atomic configuration : 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d5 Number of open shells : 1 Command: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca OReCpS4_atom75.inp "--verbose --oversubscribe" > OReCpS4_atom75.out Returned from the atomic calculation with res=0 Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 1.0 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 221.994790382 EX = -496.282585335 EC = -9.839508786 EX+EC = -506.122094121 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 10.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (OReCpS4.en.tmp) **** Finished Guess after 12.9 sec Maximum memory used throughout the entire GUESS-calculation: 161.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2135.1050852681960350 0.00e+00 2.86e-03 1.48e-01 2.39e-01 0.700 9.3 Warning: op=0 Small HOMO/LUMO gap ( 0.019) - skipping pre-diagonalization Will do a full diagonalization 2 -2135.5699487261649665 -4.65e-01 2.23e-03 1.44e-01 1.65e-01 0.700 9.8 ***Turning on AO-DIIS*** 3 -2135.7871244054681483 -2.17e-01 1.53e-03 9.93e-02 1.14e-01 0.700 8.4 4 -2135.9272350792939505 -1.40e-01 1.04e-03 6.29e-02 7.92e-02 0.700 8.1 5 -2136.0220575555372307 -9.48e-02 2.42e-03 1.42e-01 5.53e-02 0.000 7.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -2136.2412876042685639 -2.19e-01 1.18e-04 3.88e-03 2.78e-03 9.3 *** Restarting incremental Fock matrix formation *** 7 -2136.2411959233027119 9.17e-05 2.05e-04 6.09e-03 3.96e-03 8.9 8 -2136.2339422371228466 7.25e-03 1.62e-04 4.98e-03 1.61e-02 6.8 9 -2136.2416879486186190 -7.75e-03 3.75e-05 1.37e-03 4.25e-04 6.7 10 -2136.2416074364914493 8.05e-05 2.57e-05 5.85e-04 1.59e-03 6.2 11 -2136.2416931493867196 -8.57e-05 2.57e-05 5.08e-04 3.50e-04 6.3 12 -2136.2416616598034125 3.15e-05 1.74e-05 3.84e-04 5.72e-04 6.4 13 -2136.2417000187747362 -3.84e-05 9.86e-06 5.90e-04 5.95e-05 6.1 14 -2136.2416993656065642 6.53e-07 5.37e-06 1.96e-04 9.24e-05 5.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (OReCpS4.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2136.24170049219856 Eh -58130.09195 eV Components: Nuclear Repulsion : 1962.17210819097591 Eh 53393.41753 eV Electronic Energy : -4098.41380868317538 Eh -111523.50948 eV One Electron Energy: -6868.06349925284303 Eh -186889.50909 eV Two Electron Energy: 2769.64969056966811 Eh 75365.99961 eV Virial components: Potential Energy : -4219.03221670296807 Eh -114805.70323 eV Kinetic Energy : 2082.79051621076997 Eh 56675.61128 eV Virial Ratio : 2.02566325507314 DFT components: N(Alpha) : 80.999752792795 electrons N(Beta) : 80.999752792795 electrons N(Total) : 161.999505585590 electrons E(X) : -173.266952228877 Eh E(C) : -6.000274363674 Eh E(XC) : -179.267226592551 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.5317e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.9603e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 5.3662e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 2.7801e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.2392e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.4971e-04 Tolerance : 5.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.652879 -2412.3675 1 1.0000 -88.650554 -2412.3042 2 1.0000 -88.633468 -2411.8393 3 1.0000 -88.633183 -2411.8315 4 1.0000 -19.122557 -520.3512 5 1.0000 -10.241669 -278.6900 6 1.0000 -10.241333 -278.6809 7 1.0000 -10.235836 -278.5313 8 1.0000 -10.235326 -278.5174 9 1.0000 -10.229198 -278.3506 10 1.0000 -10.208017 -277.7743 11 1.0000 -10.207068 -277.7484 12 1.0000 -10.207013 -277.7469 13 1.0000 -10.205821 -277.7145 14 1.0000 -10.201981 -277.6100 15 1.0000 -7.954658 -216.4572 16 1.0000 -7.952513 -216.3989 17 1.0000 -7.936810 -215.9716 18 1.0000 -7.936500 -215.9632 19 1.0000 -5.895674 -160.4295 20 1.0000 -5.893657 -160.3746 21 1.0000 -5.890608 -160.2916 22 1.0000 -5.888629 -160.2377 23 1.0000 -5.881727 -160.0499 24 1.0000 -5.879231 -159.9820 25 1.0000 -5.877818 -159.9436 26 1.0000 -5.877682 -159.9399 27 1.0000 -5.869586 -159.7196 28 1.0000 -5.868774 -159.6975 29 1.0000 -5.866916 -159.6469 30 1.0000 -5.866910 -159.6467 31 1.0000 -3.254758 -88.5665 32 1.0000 -1.830713 -49.8162 33 1.0000 -1.805469 -49.1293 34 1.0000 -1.795127 -48.8479 35 1.0000 -0.954073 -25.9616 36 1.0000 -0.931638 -25.3512 37 1.0000 -0.810804 -22.0631 38 1.0000 -0.809010 -22.0143 39 1.0000 -0.803324 -21.8596 40 1.0000 -0.740739 -20.1565 41 1.0000 -0.738962 -20.1082 42 1.0000 -0.731074 -19.8935 43 1.0000 -0.707362 -19.2483 44 1.0000 -0.651396 -17.7254 45 1.0000 -0.644281 -17.5318 46 1.0000 -0.642050 -17.4711 47 1.0000 -0.552195 -15.0260 48 1.0000 -0.532494 -14.4899 49 1.0000 -0.529897 -14.4192 50 1.0000 -0.477796 -13.0015 51 1.0000 -0.471048 -12.8179 52 1.0000 -0.437096 -11.8940 53 1.0000 -0.433623 -11.7995 54 1.0000 -0.432235 -11.7617 55 1.0000 -0.429491 -11.6870 56 1.0000 -0.412280 -11.2187 57 1.0000 -0.405011 -11.0209 58 1.0000 -0.402362 -10.9488 59 1.0000 -0.397150 -10.8070 60 1.0000 -0.396264 -10.7829 61 1.0000 -0.386096 -10.5062 62 1.0000 -0.384508 -10.4630 63 1.0000 -0.380314 -10.3489 64 1.0000 -0.374848 -10.2001 65 1.0000 -0.370770 -10.0892 66 1.0000 -0.367049 -9.9879 67 1.0000 -0.363504 -9.8915 68 1.0000 -0.350335 -9.5331 69 1.0000 -0.347997 -9.4695 70 1.0000 -0.342214 -9.3121 71 1.0000 -0.341434 -9.2909 72 1.0000 -0.304440 -8.2842 73 1.0000 -0.302027 -8.2186 74 1.0000 -0.291482 -7.9316 75 1.0000 -0.260516 -7.0890 76 1.0000 -0.253090 -6.8869 77 1.0000 -0.238728 -6.4961 78 1.0000 -0.221617 -6.0305 79 1.0000 -0.205459 -5.5908 80 1.0000 -0.185243 -5.0407 81 0.0000 -0.100385 -2.7316 82 0.0000 -0.092689 -2.5222 83 0.0000 -0.055247 -1.5034 84 0.0000 -0.044736 -1.2173 85 0.0000 -0.035101 -0.9551 86 0.0000 -0.021524 -0.5857 87 0.0000 -0.014873 -0.4047 88 0.0000 -0.008903 -0.2423 89 0.0000 0.009051 0.2463 90 0.0000 0.012773 0.3476 91 0.0000 0.013593 0.3699 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.652879 -2412.3675 1 1.0000 -88.650554 -2412.3042 2 1.0000 -88.633468 -2411.8393 3 1.0000 -88.633183 -2411.8315 4 1.0000 -19.122557 -520.3512 5 1.0000 -10.241669 -278.6900 6 1.0000 -10.241333 -278.6809 7 1.0000 -10.235836 -278.5313 8 1.0000 -10.235326 -278.5174 9 1.0000 -10.229198 -278.3506 10 1.0000 -10.208017 -277.7743 11 1.0000 -10.207068 -277.7484 12 1.0000 -10.207013 -277.7469 13 1.0000 -10.205821 -277.7145 14 1.0000 -10.201981 -277.6100 15 1.0000 -7.954658 -216.4572 16 1.0000 -7.952513 -216.3989 17 1.0000 -7.936810 -215.9716 18 1.0000 -7.936500 -215.9632 19 1.0000 -5.895674 -160.4295 20 1.0000 -5.893657 -160.3746 21 1.0000 -5.890608 -160.2916 22 1.0000 -5.888629 -160.2377 23 1.0000 -5.881727 -160.0499 24 1.0000 -5.879231 -159.9820 25 1.0000 -5.877818 -159.9436 26 1.0000 -5.877682 -159.9399 27 1.0000 -5.869586 -159.7196 28 1.0000 -5.868774 -159.6975 29 1.0000 -5.866916 -159.6469 30 1.0000 -5.866910 -159.6467 31 1.0000 -3.254758 -88.5665 32 1.0000 -1.830713 -49.8162 33 1.0000 -1.805469 -49.1293 34 1.0000 -1.795127 -48.8479 35 1.0000 -0.954073 -25.9616 36 1.0000 -0.931638 -25.3512 37 1.0000 -0.810804 -22.0631 38 1.0000 -0.809010 -22.0143 39 1.0000 -0.803324 -21.8596 40 1.0000 -0.740739 -20.1565 41 1.0000 -0.738962 -20.1082 42 1.0000 -0.731074 -19.8935 43 1.0000 -0.707362 -19.2483 44 1.0000 -0.651396 -17.7254 45 1.0000 -0.644281 -17.5318 46 1.0000 -0.642050 -17.4711 47 1.0000 -0.552195 -15.0260 48 1.0000 -0.532494 -14.4899 49 1.0000 -0.529897 -14.4192 50 1.0000 -0.477796 -13.0015 51 1.0000 -0.471048 -12.8179 52 1.0000 -0.437096 -11.8940 53 1.0000 -0.433623 -11.7995 54 1.0000 -0.432235 -11.7617 55 1.0000 -0.429491 -11.6870 56 1.0000 -0.412280 -11.2187 57 1.0000 -0.405011 -11.0209 58 1.0000 -0.402362 -10.9488 59 1.0000 -0.397150 -10.8070 60 1.0000 -0.396264 -10.7829 61 1.0000 -0.386096 -10.5062 62 1.0000 -0.384508 -10.4630 63 1.0000 -0.380314 -10.3489 64 1.0000 -0.374848 -10.2001 65 1.0000 -0.370770 -10.0892 66 1.0000 -0.367049 -9.9879 67 1.0000 -0.363504 -9.8915 68 1.0000 -0.350335 -9.5331 69 1.0000 -0.347997 -9.4695 70 1.0000 -0.342214 -9.3121 71 1.0000 -0.341434 -9.2909 72 1.0000 -0.304440 -8.2842 73 1.0000 -0.302027 -8.2186 74 1.0000 -0.291482 -7.9316 75 1.0000 -0.260516 -7.0890 76 1.0000 -0.253090 -6.8869 77 1.0000 -0.238728 -6.4961 78 1.0000 -0.221617 -6.0305 79 1.0000 -0.205459 -5.5908 80 1.0000 -0.185243 -5.0407 81 0.0000 -0.100385 -2.7316 82 0.0000 -0.092689 -2.5222 83 0.0000 -0.055247 -1.5034 84 0.0000 -0.044736 -1.2173 85 0.0000 -0.035101 -0.9551 86 0.0000 -0.021524 -0.5857 87 0.0000 -0.014873 -0.4047 88 0.0000 -0.008903 -0.2423 89 0.0000 0.009051 0.2463 90 0.0000 0.012773 0.3476 91 0.0000 0.013593 0.3699 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ---------------------------------------------- MULLIKEN FRAGMENT CHARGES AND SPIN POPULATIONS ---------------------------------------------- Fragment 0 : -0.292415 0.000000 Fragment 1 : 0.292415 -0.000000 Sum of fragment charges : -0.0000000 Sum of fragment spin populations: -0.0000000 --------------------------------- MULLIKEN FRAGMENT OVERLAP CHARGES --------------------------------- 0 1 0 64.068217 0.746481 1 0.746481 106.887280 -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 S : -0.116161 0.000000 1 S : -0.045379 0.000000 2 S : -0.024724 0.000000 3 S : -0.106151 -0.000000 4 O : -0.440494 -0.000000 5 C : -0.009202 0.000000 6 C : -0.337767 0.000000 7 C : -0.066117 -0.000000 8 C : -0.059521 0.000000 9 C : -0.323976 -0.000000 10 C : -0.338332 0.000000 11 C : -0.323568 -0.000000 12 C : -0.339407 -0.000000 13 C : -0.339248 -0.000000 14 C : -0.284821 0.000000 15 H : 0.120456 -0.000000 16 H : 0.134732 -0.000000 17 H : 0.199026 -0.000000 18 H : 0.167884 0.000000 19 H : 0.213671 0.000000 20 H : 0.134606 -0.000000 21 H : 0.164240 0.000000 22 H : 0.134276 0.000000 23 H : 0.171318 -0.000000 24 H : 0.132553 0.000000 25 H : 0.149087 -0.000000 26 H : 0.184290 -0.000000 27 H : 0.157937 -0.000000 28 H : 0.128300 0.000000 29 H : 0.208654 0.000000 30 Re: 0.753837 -0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: -0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 S s : 6.040585 s : 6.040585 pz : 3.553748 p : 9.910632 px : 2.937281 py : 3.419603 dz2 : 0.018449 d : 0.141425 dxz : 0.028125 dyz : 0.009470 dx2y2 : 0.060112 dxy : 0.025268 f0 : 0.001598 f : 0.021470 f+1 : 0.003068 f-1 : 0.001261 f+2 : 0.002526 f-2 : 0.002772 f+3 : 0.004959 f-3 : 0.005286 g0 : 0.000194 g : 0.002050 g+1 : 0.000192 g-1 : 0.000094 g+2 : 0.000120 g-2 : 0.000195 g+3 : 0.000185 g-3 : 0.000269 g+4 : 0.000335 g-4 : 0.000466 1 S s : 5.955708 s : 5.955708 pz : 3.646775 p : 9.877466 px : 3.203034 py : 3.027657 dz2 : 0.030684 d : 0.184633 dxz : 0.025779 dyz : 0.038059 dx2y2 : 0.040471 dxy : 0.049641 f0 : 0.001861 f : 0.025453 f+1 : 0.002198 f-1 : 0.004114 f+2 : 0.004038 f-2 : 0.002637 f+3 : 0.005943 f-3 : 0.004662 g0 : 0.000260 g : 0.002120 g+1 : 0.000158 g-1 : 0.000174 g+2 : 0.000332 g-2 : 0.000064 g+3 : 0.000219 g-3 : 0.000263 g+4 : 0.000294 g-4 : 0.000356 2 S s : 5.950269 s : 5.950269 pz : 3.591230 p : 9.861163 px : 3.219911 py : 3.050021 dz2 : 0.032836 d : 0.185656 dxz : 0.025802 dyz : 0.041318 dx2y2 : 0.038910 dxy : 0.046790 f0 : 0.001698 f : 0.025514 f+1 : 0.002655 f-1 : 0.004284 f+2 : 0.004443 f-2 : 0.002508 f+3 : 0.005707 f-3 : 0.004219 g0 : 0.000268 g : 0.002122 g+1 : 0.000145 g-1 : 0.000163 g+2 : 0.000373 g-2 : 0.000050 g+3 : 0.000232 g-3 : 0.000294 g+4 : 0.000257 g-4 : 0.000340 3 S s : 6.037336 s : 6.037336 pz : 3.538320 p : 9.903455 px : 2.966967 py : 3.398168 dz2 : 0.015294 d : 0.141816 dxz : 0.026929 dyz : 0.008581 dx2y2 : 0.064878 dxy : 0.026135 f0 : 0.001751 f : 0.021449 f+1 : 0.002928 f-1 : 0.001050 f+2 : 0.001359 f-2 : 0.002944 f+3 : 0.004930 f-3 : 0.006487 g0 : 0.000175 g : 0.002096 g+1 : 0.000186 g-1 : 0.000109 g+2 : 0.000170 g-2 : 0.000173 g+3 : 0.000183 g-3 : 0.000214 g+4 : 0.000370 g-4 : 0.000516 4 O s : 3.967667 s : 3.967667 pz : 1.358044 p : 4.427332 px : 1.579639 py : 1.489649 dz2 : 0.010927 d : 0.039734 dxz : 0.011325 dyz : 0.012056 dx2y2 : 0.003055 dxy : 0.002372 f0 : 0.001646 f : 0.005572 f+1 : 0.001199 f-1 : 0.001403 f+2 : 0.000645 f-2 : 0.000549 f+3 : 0.000069 f-3 : 0.000061 g0 : 0.000053 g : 0.000189 g+1 : 0.000037 g-1 : 0.000041 g+2 : 0.000025 g-2 : 0.000023 g+3 : 0.000006 g-3 : 0.000005 g+4 : 0.000000 g-4 : 0.000000 5 C s : 3.385940 s : 3.385940 pz : 0.821636 p : 2.530164 px : 0.902723 py : 0.805805 dz2 : -0.008284 d : 0.075937 dxz : 0.020925 dyz : 0.017684 dx2y2 : 0.010618 dxy : 0.034994 f0 : 0.002544 f : 0.015824 f+1 : 0.002859 f-1 : 0.001755 f+2 : 0.003021 f-2 : 0.002227 f+3 : 0.000762 f-3 : 0.002657 g0 : 0.000054 g : 0.001337 g+1 : 0.000149 g-1 : 0.000203 g+2 : 0.000146 g-2 : 0.000088 g+3 : 0.000147 g-3 : 0.000229 g+4 : 0.000259 g-4 : 0.000063 6 C s : 3.487012 s : 3.487012 pz : 0.894521 p : 2.776425 px : 1.089457 py : 0.792447 dz2 : 0.014813 d : 0.056087 dxz : 0.004591 dyz : 0.013788 dx2y2 : 0.012303 dxy : 0.010593 f0 : 0.001269 f : 0.016853 f+1 : 0.001846 f-1 : 0.003159 f+2 : 0.004067 f-2 : -0.000037 f+3 : 0.003027 f-3 : 0.003521 g0 : -0.000016 g : 0.001390 g+1 : 0.000094 g-1 : 0.000325 g+2 : 0.000135 g-2 : 0.000117 g+3 : 0.000135 g-3 : 0.000245 g+4 : 0.000089 g-4 : 0.000266 7 C s : 3.415007 s : 3.415007 pz : 0.847200 p : 2.556170 px : 0.854821 py : 0.854149 dz2 : 0.026960 d : 0.076895 dxz : 0.010231 dyz : 0.017634 dx2y2 : 0.005015 dxy : 0.017054 f0 : 0.002109 f : 0.016607 f+1 : 0.003370 f-1 : 0.002870 f+2 : 0.003173 f-2 : 0.001350 f+3 : 0.003059 f-3 : 0.000675 g0 : 0.000146 g : 0.001438 g+1 : 0.000157 g-1 : 0.000184 g+2 : 0.000242 g-2 : 0.000066 g+3 : 0.000233 g-3 : 0.000109 g+4 : 0.000045 g-4 : 0.000256 8 C s : 3.426730 s : 3.426730 pz : 0.878309 p : 2.539189 px : 0.864215 py : 0.796665 dz2 : 0.022508 d : 0.075805 dxz : 0.010411 dyz : 0.024220 dx2y2 : 0.009023 dxy : 0.009644 f0 : 0.002791 f : 0.016389 f+1 : 0.001306 f-1 : 0.002624 f+2 : 0.001456 f-2 : 0.003379 f+3 : 0.003302 f-3 : 0.001531 g0 : 0.000191 g : 0.001407 g+1 : 0.000099 g-1 : 0.000102 g+2 : 0.000142 g-2 : 0.000211 g+3 : 0.000122 g-3 : 0.000230 g+4 : 0.000098 g-4 : 0.000212 9 C s : 3.470596 s : 3.470596 pz : 0.831759 p : 2.772963 px : 1.085296 py : 0.855909 dz2 : 0.016646 d : 0.061684 dxz : 0.009103 dyz : 0.001270 dx2y2 : 0.023820 dxy : 0.010846 f0 : 0.002915 f : 0.017326 f+1 : 0.000536 f-1 : 0.002821 f+2 : 0.002841 f-2 : 0.003430 f+3 : 0.001608 f-3 : 0.003174 g0 : 0.000135 g : 0.001407 g+1 : 0.000112 g-1 : 0.000102 g+2 : 0.000163 g-2 : 0.000170 g+3 : 0.000208 g-3 : 0.000194 g+4 : 0.000265 g-4 : 0.000058 10 C s : 3.231098 s : 3.231098 pz : 1.046867 p : 3.023024 px : 0.976999 py : 0.999159 dz2 : 0.019707 d : 0.078565 dxz : 0.027037 dyz : 0.008728 dx2y2 : 0.009150 dxy : 0.013943 f0 : 0.001029 f : 0.005339 f+1 : 0.001177 f-1 : 0.000190 f+2 : 0.000727 f-2 : 0.000683 f+3 : 0.000764 f-3 : 0.000770 g0 : 0.000011 g : 0.000306 g+1 : 0.000130 g-1 : 0.000011 g+2 : 0.000037 g-2 : 0.000064 g+3 : 0.000037 g-3 : 0.000027 g+4 : -0.000003 g-4 : -0.000009 11 C s : 3.179264 s : 3.179264 pz : 1.033269 p : 3.054082 px : 1.115341 py : 0.905472 dz2 : 0.010832 d : 0.084625 dxz : 0.018269 dyz : 0.018217 dx2y2 : 0.020244 dxy : 0.017064 f0 : 0.001090 f : 0.005256 f+1 : 0.000006 f-1 : 0.000833 f+2 : 0.001158 f-2 : 0.000257 f+3 : 0.000995 f-3 : 0.000917 g0 : -0.000043 g : 0.000340 g+1 : -0.000015 g-1 : 0.000107 g+2 : -0.000007 g-2 : 0.000024 g+3 : -0.000007 g-3 : 0.000098 g+4 : 0.000017 g-4 : 0.000167 12 C s : 3.190224 s : 3.190224 pz : 0.970321 p : 3.059697 px : 1.036430 py : 1.052946 dz2 : 0.018235 d : 0.083939 dxz : 0.017445 dyz : 0.015820 dx2y2 : 0.023913 dxy : 0.008525 f0 : 0.000867 f : 0.005244 f+1 : 0.000738 f-1 : 0.000795 f+2 : 0.001196 f-2 : 0.000471 f+3 : 0.000917 f-3 : 0.000260 g0 : 0.000019 g : 0.000302 g+1 : 0.000099 g-1 : 0.000038 g+2 : 0.000060 g-2 : 0.000021 g+3 : 0.000070 g-3 : 0.000012 g+4 : 0.000010 g-4 : -0.000027 13 C s : 3.193719 s : 3.193719 pz : 1.009867 p : 3.056134 px : 1.068666 py : 0.977601 dz2 : 0.025813 d : 0.083886 dxz : 0.012141 dyz : 0.006247 dx2y2 : 0.022853 dxy : 0.016831 f0 : 0.001275 f : 0.005207 f+1 : 0.000424 f-1 : 0.000950 f+2 : 0.000137 f-2 : 0.000366 f+3 : 0.000986 f-3 : 0.001068 g0 : 0.000049 g : 0.000303 g+1 : 0.000010 g-1 : -0.000012 g+2 : 0.000015 g-2 : 0.000073 g+3 : -0.000004 g-3 : 0.000082 g+4 : 0.000047 g-4 : 0.000042 14 C s : 3.168071 s : 3.168071 pz : 1.020915 p : 3.029396 px : 1.092712 py : 0.915770 dz2 : 0.006771 d : 0.081901 dxz : 0.027657 dyz : 0.017595 dx2y2 : 0.021573 dxy : 0.008305 f0 : 0.000316 f : 0.005115 f+1 : 0.000150 f-1 : 0.000924 f+2 : 0.001704 f-2 : 0.001057 f+3 : 0.000359 f-3 : 0.000606 g0 : 0.000021 g : 0.000337 g+1 : -0.000008 g-1 : 0.000059 g+2 : 0.000076 g-2 : 0.000030 g+3 : 0.000073 g-3 : 0.000021 g+4 : 0.000039 g-4 : 0.000025 15 H s : 0.837296 s : 0.837296 pz : 0.011175 p : 0.037394 px : 0.017804 py : 0.008416 dz2 : 0.000005 d : 0.004306 dxz : 0.000393 dyz : 0.001577 dx2y2 : 0.000863 dxy : 0.001468 f0 : 0.000094 f : 0.000547 f+1 : 0.000016 f-1 : 0.000008 f+2 : 0.000066 f-2 : 0.000119 f+3 : -0.000049 f-3 : 0.000292 16 H s : 0.826430 s : 0.826430 pz : 0.012132 p : 0.033763 px : 0.008804 py : 0.012828 dz2 : -0.000179 d : 0.004528 dxz : 0.001554 dyz : 0.000947 dx2y2 : 0.002626 dxy : -0.000421 f0 : 0.000139 f : 0.000546 f+1 : -0.000038 f-1 : -0.000015 f+2 : 0.000017 f-2 : 0.000220 f+3 : 0.000180 f-3 : 0.000042 17 H s : 0.759621 s : 0.759621 pz : 0.007164 p : 0.036671 px : 0.014645 py : 0.014861 dz2 : 0.001074 d : 0.004163 dxz : 0.000372 dyz : 0.001907 dx2y2 : 0.000275 dxy : 0.000535 f0 : 0.000234 f : 0.000521 f+1 : -0.000137 f-1 : 0.000198 f+2 : 0.000041 f-2 : 0.000167 f+3 : 0.000003 f-3 : 0.000015 18 H s : 0.793366 s : 0.793366 pz : 0.011167 p : 0.034248 px : 0.013039 py : 0.010042 dz2 : 0.001339 d : 0.003967 dxz : 0.000161 dyz : 0.000375 dx2y2 : 0.000661 dxy : 0.001432 f0 : -0.000042 f : 0.000534 f+1 : 0.000280 f-1 : 0.000029 f+2 : -0.000003 f-2 : 0.000063 f+3 : 0.000167 f-3 : 0.000040 19 H s : 0.746620 s : 0.746620 pz : 0.011821 p : 0.035320 px : 0.011904 py : 0.011594 dz2 : 0.001324 d : 0.003891 dxz : 0.000207 dyz : 0.000365 dx2y2 : 0.001368 dxy : 0.000628 f0 : -0.000046 f : 0.000498 f+1 : 0.000247 f-1 : 0.000058 f+2 : 0.000052 f-2 : -0.000005 f+3 : 0.000215 f-3 : -0.000023 20 H s : 0.824862 s : 0.824862 pz : 0.012372 p : 0.035572 px : 0.012674 py : 0.010525 dz2 : 0.000212 d : 0.004418 dxz : 0.002073 dyz : 0.001438 dx2y2 : 0.000455 dxy : 0.000240 f0 : 0.000091 f : 0.000541 f+1 : 0.000271 f-1 : -0.000029 f+2 : 0.000097 f-2 : 0.000097 f+3 : 0.000004 f-3 : 0.000010 21 H s : 0.793409 s : 0.793409 pz : 0.010607 p : 0.037329 px : 0.013507 py : 0.013216 dz2 : 0.001926 d : 0.004481 dxz : 0.001422 dyz : -0.000098 dx2y2 : 0.000715 dxy : 0.000516 f0 : 0.000270 f : 0.000541 f+1 : 0.000112 f-1 : -0.000102 f+2 : 0.000100 f-2 : 0.000117 f+3 : 0.000011 f-3 : 0.000032 22 H s : 0.822339 s : 0.822339 pz : 0.014182 p : 0.038529 px : 0.013295 py : 0.011052 dz2 : 0.000074 d : 0.004309 dxz : 0.000097 dyz : 0.002326 dx2y2 : 0.000054 dxy : 0.001759 f0 : 0.000086 f : 0.000547 f+1 : 0.000014 f-1 : 0.000031 f+2 : 0.000158 f-2 : 0.000054 f+3 : 0.000160 f-3 : 0.000043 23 H s : 0.784475 s : 0.784475 pz : 0.015091 p : 0.039403 px : 0.008989 py : 0.015322 dz2 : 0.000170 d : 0.004278 dxz : 0.001824 dyz : 0.000122 dx2y2 : -0.000164 dxy : 0.002325 f0 : 0.000064 f : 0.000526 f+1 : 0.000054 f-1 : 0.000015 f+2 : 0.000124 f-2 : 0.000041 f+3 : -0.000055 f-3 : 0.000283 24 H s : 0.822855 s : 0.822855 pz : 0.015020 p : 0.039590 px : 0.012895 py : 0.011676 dz2 : 0.000484 d : 0.004453 dxz : 0.000240 dyz : 0.001476 dx2y2 : 0.001415 dxy : 0.000836 f0 : 0.000017 f : 0.000549 f+1 : 0.000030 f-1 : 0.000136 f+2 : 0.000075 f-2 : 0.000058 f+3 : -0.000040 f-3 : 0.000273 25 H s : 0.809609 s : 0.809609 pz : 0.009403 p : 0.036330 px : 0.014079 py : 0.012848 dz2 : -0.000369 d : 0.004437 dxz : 0.002253 dyz : 0.002521 dx2y2 : 0.000047 dxy : -0.000015 f0 : -0.000138 f : 0.000537 f+1 : 0.000326 f-1 : 0.000322 f+2 : 0.000022 f-2 : 0.000006 f+3 : -0.000000 f-3 : -0.000001 26 H s : 0.771452 s : 0.771452 pz : 0.014972 p : 0.039488 px : 0.009831 py : 0.014685 dz2 : 0.000350 d : 0.004247 dxz : 0.001602 dyz : 0.000086 dx2y2 : -0.000425 dxy : 0.002635 f0 : 0.000031 f : 0.000522 f+1 : 0.000109 f-1 : 0.000015 f+2 : 0.000111 f-2 : 0.000030 f+3 : -0.000103 f-3 : 0.000329 27 H s : 0.804898 s : 0.804898 pz : 0.008652 p : 0.032515 px : 0.011498 py : 0.012365 dz2 : 0.001171 d : 0.004112 dxz : 0.000133 dyz : 0.000773 dx2y2 : 0.000304 dxy : 0.001730 f0 : -0.000025 f : 0.000539 f+1 : 0.000278 f-1 : 0.000013 f+2 : -0.000096 f-2 : 0.000184 f+3 : 0.000037 f-3 : 0.000148 28 H s : 0.830764 s : 0.830764 pz : 0.012923 p : 0.035983 px : 0.013094 py : 0.009966 dz2 : 0.001656 d : 0.004413 dxz : 0.000887 dyz : -0.000344 dx2y2 : 0.000770 dxy : 0.001445 f0 : 0.000017 f : 0.000540 f+1 : 0.000021 f-1 : 0.000218 f+2 : -0.000103 f-2 : 0.000210 f+3 : 0.000125 f-3 : 0.000053 29 H s : 0.750795 s : 0.750795 pz : 0.007029 p : 0.036077 px : 0.013294 py : 0.015754 dz2 : 0.001549 d : 0.003973 dxz : -0.000634 dyz : 0.001249 dx2y2 : 0.000615 dxy : 0.001193 f0 : 0.000051 f : 0.000500 f+1 : 0.000173 f-1 : 0.000046 f+2 : -0.000064 f-2 : 0.000159 f+3 : 0.000059 f-3 : 0.000077 30 Res : 2.433834 s : 2.433834 pz : 2.159976 p : 6.542291 px : 2.170836 py : 2.211479 dz2 : 0.848097 d : 4.956582 dxz : 0.879166 dyz : 0.877293 dx2y2 : 1.486687 dxy : 0.865340 f0 : 0.053333 f : 0.273710 f+1 : 0.034292 f-1 : 0.025630 f+2 : 0.045390 f-2 : 0.062946 f+3 : 0.028670 f-3 : 0.023447 g0 : 0.006583 g : 0.039747 g+1 : 0.007763 g-1 : 0.005073 g+2 : 0.003007 g-2 : 0.005695 g+3 : 0.002510 g-3 : 0.002654 g+4 : 0.003057 g-4 : 0.003405 SPIN 0 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : -0.000000 1 S s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 2 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 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g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 7 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : 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f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 17 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 20 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 24 H s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 25 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 26 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 27 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 28 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 30 Res : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* -------------------------------------------- LOEWDIN FRAGMENT CHARGES AND SPIN POPULATONS -------------------------------------------- Fragment 0 : 0.906842 -0.000000 Fragment 1 : -0.906842 0.000000 ---------------------------- LOEWDIN FRAGMENT BOND ORDERS ---------------------------- 0 1 0 74.927515 6.406124 1 6.406124 180.747606 ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 S : 0.402590 -0.000000 1 S : 0.052725 0.000000 2 S : 0.034806 -0.000000 3 S : 0.416721 0.000000 4 O : 0.136528 -0.000000 5 C : -0.072150 -0.000000 6 C : -0.072900 0.000000 7 C : -0.046529 0.000000 8 C : -0.049725 0.000000 9 C : -0.081545 -0.000000 10 C : 0.280657 0.000000 11 C : 0.277448 -0.000000 12 C : 0.296654 -0.000000 13 C : 0.296877 0.000000 14 C : 0.278108 0.000000 15 H : -0.045748 -0.000000 16 H : -0.040533 0.000000 17 H : -0.050340 -0.000000 18 H : -0.049464 0.000000 19 H : -0.047273 0.000000 20 H : -0.042470 -0.000000 21 H : -0.033406 -0.000000 22 H : -0.044974 -0.000000 23 H : -0.046238 -0.000000 24 H : -0.042736 0.000000 25 H : -0.032957 -0.000000 26 H : -0.046290 -0.000000 27 H : -0.043944 0.000000 28 H : -0.043343 -0.000000 29 H : -0.046332 -0.000000 30 Re: -1.494214 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 S s : 5.235874 s : 5.235874 pz : 3.406720 p : 9.789901 px : 3.013679 py : 3.369502 dz2 : 0.054722 d : 0.428646 dxz : 0.086668 dyz : 0.025319 dx2y2 : 0.174438 dxy : 0.087499 f0 : 0.010834 f : 0.132539 f+1 : 0.016480 f-1 : 0.006178 f+2 : 0.016305 f-2 : 0.019374 f+3 : 0.028637 f-3 : 0.034731 g0 : 0.000824 g : 0.010451 g+1 : 0.001121 g-1 : 0.000477 g+2 : 0.000672 g-2 : 0.000946 g+3 : 0.000993 g-3 : 0.001765 g+4 : 0.001942 g-4 : 0.001711 1 S s : 5.357453 s : 5.357453 pz : 3.547817 p : 9.883079 px : 3.213329 py : 3.121933 dz2 : 0.085278 d : 0.533808 dxz : 0.062704 dyz : 0.114182 dx2y2 : 0.136925 dxy : 0.134720 f0 : 0.011178 f : 0.160763 f+1 : 0.011772 f-1 : 0.023001 f+2 : 0.030942 f-2 : 0.014814 f+3 : 0.035100 f-3 : 0.033957 g0 : 0.001383 g : 0.012172 g+1 : 0.000637 g-1 : 0.000942 g+2 : 0.001946 g-2 : 0.000383 g+3 : 0.001614 g-3 : 0.001963 g+4 : 0.001703 g-4 : 0.001600 2 S s : 5.358389 s : 5.358389 pz : 3.519873 p : 9.890076 px : 3.224709 py : 3.145494 dz2 : 0.090689 d : 0.543407 dxz : 0.065596 dyz : 0.118631 dx2y2 : 0.132963 dxy : 0.135528 f0 : 0.010655 f : 0.161236 f+1 : 0.013131 f-1 : 0.024124 f+2 : 0.033923 f-2 : 0.014643 f+3 : 0.033847 f-3 : 0.030912 g0 : 0.001374 g : 0.012086 g+1 : 0.000618 g-1 : 0.000891 g+2 : 0.002219 g-2 : 0.000300 g+3 : 0.001654 g-3 : 0.002037 g+4 : 0.001342 g-4 : 0.001651 3 S s : 5.229885 s : 5.229885 pz : 3.362777 p : 9.772502 px : 3.019168 py : 3.390557 dz2 : 0.051727 d : 0.438146 dxz : 0.094645 dyz : 0.023522 dx2y2 : 0.181138 dxy : 0.087114 f0 : 0.009184 f : 0.132253 f+1 : 0.017321 f-1 : 0.007548 f+2 : 0.012552 f-2 : 0.016773 f+3 : 0.030768 f-3 : 0.038108 g0 : 0.001003 g : 0.010492 g+1 : 0.001064 g-1 : 0.000386 g+2 : 0.000857 g-2 : 0.001110 g+3 : 0.000889 g-3 : 0.001064 g+4 : 0.002304 g-4 : 0.001815 4 O s : 3.423945 s : 3.423945 pz : 1.480024 p : 4.288650 px : 1.451851 py : 1.356775 dz2 : 0.052188 d : 0.118342 dxz : 0.030729 dyz : 0.023920 dx2y2 : 0.006393 dxy : 0.005113 f0 : 0.010609 f : 0.031363 f+1 : 0.008896 f-1 : 0.006646 f+2 : 0.002180 f-2 : 0.002512 f+3 : 0.000270 f-3 : 0.000250 g0 : 0.000282 g : 0.001171 g+1 : 0.000341 g-1 : 0.000252 g+2 : 0.000101 g-2 : 0.000144 g+3 : 0.000025 g-3 : 0.000024 g+4 : 0.000001 g-4 : 0.000002 5 C s : 2.537855 s : 2.537855 pz : 0.859419 p : 2.634784 px : 0.861115 py : 0.914249 dz2 : 0.152733 d : 0.712512 dxz : 0.117297 dyz : 0.161900 dx2y2 : 0.126625 dxy : 0.153956 f0 : 0.028775 f : 0.173876 f+1 : 0.019190 f-1 : 0.026901 f+2 : 0.026147 f-2 : 0.027637 f+3 : 0.018349 f-3 : 0.026876 g0 : 0.001116 g : 0.013124 g+1 : 0.001621 g-1 : 0.001328 g+2 : 0.001448 g-2 : 0.001589 g+3 : 0.001669 g-3 : 0.002033 g+4 : 0.001434 g-4 : 0.000886 6 C s : 2.539846 s : 2.539846 pz : 0.855656 p : 2.610946 px : 0.826498 py : 0.928792 dz2 : 0.142388 d : 0.732996 dxz : 0.096235 dyz : 0.176337 dx2y2 : 0.155024 dxy : 0.163012 f0 : 0.017563 f : 0.175947 f+1 : 0.015567 f-1 : 0.028518 f+2 : 0.037113 f-2 : 0.018362 f+3 : 0.034556 f-3 : 0.024268 g0 : 0.000784 g : 0.013166 g+1 : 0.001021 g-1 : 0.001798 g+2 : 0.001144 g-2 : 0.001549 g+3 : 0.001295 g-3 : 0.002218 g+4 : 0.001491 g-4 : 0.001867 7 C s : 2.539116 s : 2.539116 pz : 0.871454 p : 2.608470 px : 0.811214 py : 0.925801 dz2 : 0.141297 d : 0.711193 dxz : 0.106085 dyz : 0.166837 dx2y2 : 0.152202 dxy : 0.144771 f0 : 0.025638 f : 0.174247 f+1 : 0.020374 f-1 : 0.027150 f+2 : 0.032748 f-2 : 0.017522 f+3 : 0.031365 f-3 : 0.019451 g0 : 0.001142 g : 0.013503 g+1 : 0.001813 g-1 : 0.001069 g+2 : 0.001867 g-2 : 0.001609 g+3 : 0.001979 g-3 : 0.001652 g+4 : 0.001041 g-4 : 0.001329 8 C s : 2.538120 s : 2.538120 pz : 0.869419 p : 2.610634 px : 0.812085 py : 0.929130 dz2 : 0.146088 d : 0.712429 dxz : 0.099103 dyz : 0.153658 dx2y2 : 0.159815 dxy : 0.153766 f0 : 0.019675 f : 0.175104 f+1 : 0.017336 f-1 : 0.032978 f+2 : 0.023263 f-2 : 0.024737 f+3 : 0.027673 f-3 : 0.029441 g0 : 0.001096 g : 0.013439 g+1 : 0.001612 g-1 : 0.001068 g+2 : 0.001431 g-2 : 0.001839 g+3 : 0.001142 g-3 : 0.002084 g+4 : 0.001431 g-4 : 0.001735 9 C s : 2.538284 s : 2.538284 pz : 0.853692 p : 2.611968 px : 0.826876 py : 0.931400 dz2 : 0.142372 d : 0.739711 dxz : 0.122531 dyz : 0.180846 dx2y2 : 0.154323 dxy : 0.139639 f0 : 0.025627 f : 0.178342 f+1 : 0.012862 f-1 : 0.032167 f+2 : 0.019790 f-2 : 0.033858 f+3 : 0.022611 f-3 : 0.031426 g0 : 0.001110 g : 0.013240 g+1 : 0.001131 g-1 : 0.001306 g+2 : 0.001726 g-2 : 0.001650 g+3 : 0.001668 g-3 : 0.001568 g+4 : 0.001950 g-4 : 0.001132 10 C s : 2.536520 s : 2.536520 pz : 0.898552 p : 2.729319 px : 0.909271 py : 0.921497 dz2 : 0.114401 d : 0.376070 dxz : 0.092036 dyz : 0.030366 dx2y2 : 0.048025 dxy : 0.091242 f0 : 0.010618 f : 0.073465 f+1 : 0.014805 f-1 : 0.009723 f+2 : 0.012707 f-2 : 0.009745 f+3 : 0.008761 f-3 : 0.007104 g0 : 0.000256 g : 0.003968 g+1 : 0.000989 g-1 : 0.000193 g+2 : 0.000534 g-2 : 0.000546 g+3 : 0.000590 g-3 : 0.000458 g+4 : 0.000204 g-4 : 0.000199 11 C s : 2.538357 s : 2.538357 pz : 0.923670 p : 2.732278 px : 0.933524 py : 0.875084 dz2 : 0.060086 d : 0.375240 dxz : 0.054261 dyz : 0.086565 dx2y2 : 0.088698 dxy : 0.085629 f0 : 0.011934 f : 0.072690 f+1 : 0.001199 f-1 : 0.010363 f+2 : 0.014292 f-2 : 0.006906 f+3 : 0.015746 f-3 : 0.012253 g0 : 0.000120 g : 0.003987 g+1 : 0.000076 g-1 : 0.000967 g+2 : 0.000236 g-2 : 0.000173 g+3 : 0.000062 g-3 : 0.000792 g+4 : 0.000433 g-4 : 0.001129 12 C s : 2.536607 s : 2.536607 pz : 0.897678 p : 2.720287 px : 0.904972 py : 0.917636 dz2 : 0.095614 d : 0.368957 dxz : 0.060683 dyz : 0.079648 dx2y2 : 0.105840 dxy : 0.027172 f0 : 0.010909 f : 0.073449 f+1 : 0.011880 f-1 : 0.012537 f+2 : 0.011375 f-2 : 0.011396 f+3 : 0.009025 f-3 : 0.006328 g0 : 0.000286 g : 0.004045 g+1 : 0.000751 g-1 : 0.000453 g+2 : 0.000690 g-2 : 0.000494 g+3 : 0.000635 g-3 : 0.000378 g+4 : 0.000257 g-4 : 0.000101 13 C s : 2.536246 s : 2.536246 pz : 0.912926 p : 2.719380 px : 0.909304 py : 0.897151 dz2 : 0.110361 d : 0.370020 dxz : 0.033006 dyz : 0.056140 dx2y2 : 0.108309 dxy : 0.062203 f0 : 0.009953 f : 0.073436 f+1 : 0.007017 f-1 : 0.011103 f+2 : 0.011095 f-2 : 0.011534 f+3 : 0.012711 f-3 : 0.010025 g0 : 0.000547 g : 0.004041 g+1 : 0.000137 g-1 : 0.000273 g+2 : 0.000200 g-2 : 0.000740 g+3 : 0.000422 g-3 : 0.000759 g+4 : 0.000495 g-4 : 0.000467 14 C s : 2.537683 s : 2.537683 pz : 0.911399 p : 2.731835 px : 0.931473 py : 0.888963 dz2 : 0.030988 d : 0.375564 dxz : 0.102801 dyz : 0.101073 dx2y2 : 0.097877 dxy : 0.042825 f0 : 0.009644 f : 0.072820 f+1 : 0.003946 f-1 : 0.015500 f+2 : 0.013244 f-2 : 0.009194 f+3 : 0.010886 f-3 : 0.010405 g0 : 0.000458 g : 0.003990 g+1 : 0.000080 g-1 : 0.000581 g+2 : 0.000600 g-2 : 0.000266 g+3 : 0.000622 g-3 : 0.000533 g+4 : 0.000489 g-4 : 0.000361 15 H s : 0.773084 s : 0.773084 pz : 0.052642 p : 0.196945 px : 0.059361 py : 0.084942 dz2 : 0.006049 d : 0.066749 dxz : 0.006115 dyz : 0.017249 dx2y2 : 0.017912 dxy : 0.019424 f0 : 0.001007 f : 0.008971 f+1 : 0.000360 f-1 : 0.001099 f+2 : 0.000647 f-2 : 0.001387 f+3 : 0.001811 f-3 : 0.002659 16 H s : 0.768458 s : 0.768458 pz : 0.051422 p : 0.196893 px : 0.074125 py : 0.071346 dz2 : 0.004758 d : 0.066343 dxz : 0.015625 dyz : 0.008741 dx2y2 : 0.024330 dxy : 0.012889 f0 : 0.001181 f : 0.008839 f+1 : 0.000566 f-1 : 0.000544 f+2 : 0.000193 f-2 : 0.001853 f+3 : 0.002294 f-3 : 0.002206 17 H s : 0.780147 s : 0.780147 pz : 0.080243 p : 0.195795 px : 0.060233 py : 0.055319 dz2 : 0.020460 d : 0.065607 dxz : 0.016925 dyz : 0.018099 dx2y2 : 0.003339 dxy : 0.006785 f0 : 0.002805 f : 0.008791 f+1 : 0.001761 f-1 : 0.001543 f+2 : 0.000859 f-2 : 0.001555 f+3 : 0.000072 f-3 : 0.000196 18 H s : 0.774755 s : 0.774755 pz : 0.063599 p : 0.198731 px : 0.083321 py : 0.051811 dz2 : 0.014566 d : 0.066963 dxz : 0.015292 dyz : 0.005761 dx2y2 : 0.015761 dxy : 0.015582 f0 : 0.000573 f : 0.009015 f+1 : 0.002565 f-1 : 0.000219 f+2 : 0.001303 f-2 : 0.001320 f+3 : 0.001890 f-3 : 0.001144 19 H s : 0.776441 s : 0.776441 pz : 0.062363 p : 0.196023 px : 0.076677 py : 0.056982 dz2 : 0.014564 d : 0.065964 dxz : 0.013764 dyz : 0.006414 dx2y2 : 0.018111 dxy : 0.013109 f0 : 0.000532 f : 0.008846 f+1 : 0.002317 f-1 : 0.000436 f+2 : 0.001228 f-2 : 0.001303 f+3 : 0.002026 f-3 : 0.001003 20 H s : 0.772884 s : 0.772884 pz : 0.086476 p : 0.194311 px : 0.054682 py : 0.053153 dz2 : 0.018220 d : 0.066345 dxz : 0.023293 dyz : 0.018112 dx2y2 : 0.004676 dxy : 0.002044 f0 : 0.002428 f : 0.008931 f+1 : 0.002596 f-1 : 0.001905 f+2 : 0.001155 f-2 : 0.000715 f+3 : 0.000031 f-3 : 0.000101 21 H s : 0.761422 s : 0.761422 pz : 0.076931 p : 0.196536 px : 0.054914 py : 0.064690 dz2 : 0.021071 d : 0.066593 dxz : 0.016781 dyz : 0.013666 dx2y2 : 0.009424 dxy : 0.005651 f0 : 0.002357 f : 0.008855 f+1 : 0.001244 f-1 : 0.001678 f+2 : 0.001643 f-2 : 0.001352 f+3 : 0.000158 f-3 : 0.000423 22 H s : 0.775270 s : 0.775270 pz : 0.053127 p : 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: 0.000000 23 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 24 H s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 25 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 27 H s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 28 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 29 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 30 Res : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 ***************************** * 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 S 16.1162 16.0000 -0.1162 2.3571 2.3571 -0.0000 1 S 16.0454 16.0000 -0.0454 2.2350 2.2350 -0.0000 2 S 16.0247 16.0000 -0.0247 2.2787 2.2787 -0.0000 3 S 16.1062 16.0000 -0.1062 2.4144 2.4144 0.0000 4 O 8.4405 8.0000 -0.4405 2.2879 2.2879 -0.0000 5 C 6.0092 6.0000 -0.0092 3.4513 3.4513 -0.0000 6 C 6.3378 6.0000 -0.3378 3.9442 3.9442 0.0000 7 C 6.0661 6.0000 -0.0661 3.6741 3.6741 -0.0000 8 C 6.0595 6.0000 -0.0595 3.6239 3.6239 -0.0000 9 C 6.3240 6.0000 -0.3240 3.9385 3.9385 -0.0000 10 C 6.3383 6.0000 -0.3383 3.9573 3.9573 0.0000 11 C 6.3236 6.0000 -0.3236 3.8709 3.8709 -0.0000 12 C 6.3394 6.0000 -0.3394 3.9316 3.9316 -0.0000 13 C 6.3392 6.0000 -0.3392 3.9375 3.9375 -0.0000 14 C 6.2848 6.0000 -0.2848 3.8843 3.8843 0.0000 15 H 0.8795 1.0000 0.1205 0.9858 0.9858 0.0000 16 H 0.8653 1.0000 0.1347 0.9635 0.9635 0.0000 17 H 0.8010 1.0000 0.1990 0.9813 0.9813 -0.0000 18 H 0.8321 1.0000 0.1679 0.9771 0.9771 -0.0000 19 H 0.7863 1.0000 0.2137 0.9675 0.9675 0.0000 20 H 0.8654 1.0000 0.1346 0.9654 0.9654 0.0000 21 H 0.8358 1.0000 0.1642 0.9861 0.9861 -0.0000 22 H 0.8657 1.0000 0.1343 0.9961 0.9961 0.0000 23 H 0.8287 1.0000 0.1713 0.9781 0.9781 0.0000 24 H 0.8674 1.0000 0.1326 0.9970 0.9970 -0.0000 25 H 0.8509 1.0000 0.1491 0.9879 0.9879 -0.0000 26 H 0.8157 1.0000 0.1843 0.9767 0.9767 0.0000 27 H 0.8421 1.0000 0.1579 0.9650 0.9650 -0.0000 28 H 0.8717 1.0000 0.1283 0.9644 0.9644 0.0000 29 H 0.7913 1.0000 0.2087 0.9726 0.9726 0.0000 30 Re 14.2462 15.0000 0.7538 6.4247 6.4247 0.0000 Mayer bond orders larger than 0.100000 B( 0-S , 1-S ) : 0.8396 B( 0-S , 4-O ) : 0.1031 B( 0-S , 9-C ) : 0.1729 B( 0-S , 30-Re) : 1.1295 B( 1-S , 2-S ) : 1.1268 B( 1-S , 30-Re) : 0.1674 B( 2-S , 3-S ) : 0.8173 B( 2-S , 30-Re) : 0.2222 B( 3-S , 4-O ) : 0.1060 B( 3-S , 6-C ) : 0.1766 B( 3-S , 30-Re) : 1.1572 B( 4-O , 30-Re) : 1.8937 B( 5-C , 6-C ) : 0.8856 B( 5-C , 9-C ) : 0.9826 B( 5-C , 10-C ) : 1.2098 B( 5-C , 30-Re) : 0.3514 B( 6-C , 7-C ) : 1.0580 B( 6-C , 11-C ) : 1.2615 B( 6-C , 30-Re) : 0.3747 B( 7-C , 8-C ) : 1.1402 B( 7-C , 12-C ) : 1.1213 B( 7-C , 30-Re) : 0.2638 B( 8-C , 9-C ) : 0.9962 B( 8-C , 13-C ) : 1.1124 B( 8-C , 30-Re) : 0.2973 B( 9-C , 14-C ) : 1.2247 B( 9-C , 30-Re) : 0.3811 B( 10-C , 15-H ) : 0.9173 B( 10-C , 16-H ) : 0.9115 B( 10-C , 17-H ) : 0.9225 B( 11-C , 18-H ) : 0.8970 B( 11-C , 19-H ) : 0.9136 B( 11-C , 20-H ) : 0.9241 B( 12-C , 21-H ) : 0.9105 B( 12-C , 22-H ) : 0.9359 B( 12-C , 23-H ) : 0.9269 B( 13-C , 24-H ) : 0.9391 B( 13-C , 25-H ) : 0.9132 B( 13-C , 26-H ) : 0.9202 B( 14-C , 27-H ) : 0.9018 B( 14-C , 28-H ) : 0.9198 B( 14-C , 29-H ) : 0.9187 ------------------- LOCAL SPIN ANALYSIS (Loewdin* projector) ------------------- (1) A.E. Clark; E.R. Davison J. Chem. Phys. (2001), 115(16), pp 7382-7392 (2) C. Herrmann, M. Reiher, B.A. Hess J. Chem. Phys. (2005) 122, art 034102-1 Number of fragments = 2 Number of basis functions = 1445 Number of atoms = 31 ... Fragment AO indices were mapped ... intra-fragment orthogonalization completed ... Global Loewdin orthogonalizer constructed ... Loewdin orthogonalized occupied orbitals constructed 1 2 ---------------------------------- 1 : 5.5388 2 : -5.5388 5.5388 Seff(A) -------------------------- 1 : -0.0000 1.9060 2 : 0.0000 1.9060 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 56 sec Total time .... 116.502 sec Sum of individual times .... 111.181 sec ( 95.4%) SCF preparation .... 2.126 sec ( 1.8%) Fock matrix formation .... 85.415 sec ( 73.3%) Startup .... 0.904 sec ( 1.1% of F) Split-RI-J .... 15.551 sec ( 18.2% of F) XC integration .... 69.327 sec ( 81.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.411 sec ( 3.5% of XC) Density eval. .... 29.848 sec ( 43.1% of XC) XC-Functional eval. .... 0.376 sec ( 0.5% of XC) XC-Potential eval. .... 31.210 sec ( 45.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.869 sec ( 2.5%) Total Energy calculation .... 0.893 sec ( 0.8%) Population analysis .... 1.873 sec ( 1.6%) Orbital Transformation .... 2.506 sec ( 2.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 8.744 sec ( 7.5%) SOSCF solution .... 6.755 sec ( 5.8%) Finished LeanSCF after 117.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 187.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2136.241700492199 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... OReCpS4.gbw Number of atoms ... 31 Number of basis functions ... 1445 Max core memory ... 4000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.083999 -0.025529 -0.112960 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 : -2136.2417004921985608 Eh Basis : AO X Y Z Electronic contribution: -8.158716308 -16.193431435 -68.435210947 Nuclear contribution : 5.547217470 16.449572663 69.736051800 ----------------------------------------- Total Dipole Moment : -2.611498837 0.256141229 1.300840853 ----------------------------------------- Magnitude (a.u.) : 2.928774732 Magnitude (Debye) : 7.444353756 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.017198 0.009349 0.008639 Rotational constants in MHz : 515.588794 280.265046 258.984186 Dipole components along the rotational axes: x,y,z [a.u.] : 2.623862 0.292174 1.267953 x,y,z [Debye]: 6.669327 0.742646 3.222879 Dipole moment calculation done in 0.2 sec Maximum memory used throughout the entire PROP-calculation: 186.7 MB -------------------------------------------------------------------------------- EDA-NOCV -------------------------------------------------------------------------------- ------------------------ Calculation on Fragments ------------------------ Writing fragment input files: OReCpS4_frag1.inp OReCpS4_frag2.inp SPC Fragment 1 .... done ( 127.407 sec) SPC Fragment 2 .... done ( 172.896 sec) Total time for Fragments 300.303 sec Maximum memory used throughout the entire EDA-calculation: 32.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ --------------------- EDA-NOCV analysis --------------------- -------------------------------------------------------------------------------- Energy Decomposition Analysis -------------------------------------------------------------------------------- Energy Term Hartree Kcal/mol -------------------------------------------------------------------------------- Bond Energy -0.2597920103 -163.02 Orbital Energy -0.7830826119 -491.39 Electrostatic Energy -0.3753252388 -235.52 Pauli Energy 1.2427513491 779.84 Delta E^0(XC) -0.3436261870 -215.63 Delta Dispersion 0.0000000000 0.00 -------------------------------------------------------------------------------- NOCV analysis Alpha -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.9450379176 0.9450379176 -188.37 -287.91 99.54 -0.7972200025 0.7972200025 -100.74 -245.22 144.48 -0.2993559854 0.2993559854 -18.09 -57.62 39.53 -0.2369547424 0.2369547424 -10.64 -10.08 -0.56 -0.1756959476 0.1756959476 -14.60 -4.49 -10.10 -0.0920301986 0.0920301986 -2.21 -22.99 20.78 -0.0880351518 0.0880351518 -19.61 21.64 -41.24 -0.0600310685 0.0600310685 -1.22 7.97 -9.19 -0.0505153508 0.0505153508 -1.43 -13.00 11.56 -0.0440921392 0.0440921392 -0.71 -12.33 11.62 -0.0340251756 0.0340251756 -0.46 -10.83 10.37 -0.0296420896 0.0296420896 -0.19 -12.11 11.92 -0.0274547765 0.0274547765 -0.34 -9.27 8.93 -0.0217787166 0.0217787166 -0.20 -14.89 14.69 -0.0194188499 0.0194188499 -0.18 -10.37 10.19 -0.0164969853 0.0164969853 -0.24 -9.59 9.34 -0.0144372549 0.0144372549 -0.08 -0.85 0.77 -0.0113170157 0.0113170157 -0.03 -1.39 1.36 -0.0108243446 0.0108243446 0.00 -0.01 0.01 -0.0099610067 0.0099610067 -0.01 -0.64 0.64 -0.0095198438 0.0095198438 0.00 1.68 -1.68 -0.0093346469 0.0093346469 -0.03 -3.31 3.28 -0.0084876534 0.0084876534 -0.00 1.22 -1.22 -0.0083478776 0.0083478776 -0.02 -0.05 0.03 -0.0078185392 0.0078185392 -0.01 -0.77 0.76 -0.0074039127 0.0074039127 -0.00 0.46 -0.46 -0.0068272946 0.0068272946 0.00 0.43 -0.43 -0.0066646936 0.0066646936 0.01 2.45 -2.43 -0.0062184101 0.0062184101 0.01 0.75 -0.74 -0.0059871014 0.0059871014 0.01 1.16 -1.14 -0.0056657979 0.0056657979 0.01 1.71 -1.70 -0.0056230145 0.0056230145 -0.00 1.27 -1.27 -0.0047038699 0.0047038699 0.01 0.60 -0.59 -0.0044709324 0.0044709324 0.00 1.24 -1.24 -0.0043524841 0.0043524841 0.01 0.74 -0.73 -0.0034845480 0.0034845480 -0.00 0.96 -0.96 -0.0031733168 0.0031733168 0.01 1.77 -1.76 -0.0030412320 0.0030412320 0.00 1.49 -1.49 -0.0027783666 0.0027783666 0.00 0.66 -0.66 -0.0025795260 0.0025795260 0.00 -0.07 0.07 -0.0023724411 0.0023724411 0.00 0.94 -0.93 -0.0019719203 0.0019719203 0.00 0.09 -0.08 -0.0019153627 0.0019153627 -0.00 0.27 -0.27 -0.0017165481 0.0017165481 0.00 0.94 -0.94 -0.0015327902 0.0015327902 -0.00 0.21 -0.21 -0.0014878886 0.0014878886 0.00 0.41 -0.41 -0.0012796081 0.0012796081 -0.00 1.10 -1.10 -0.0012357491 0.0012357491 -0.00 7.60 -7.61 -0.0011688517 0.0011688517 0.00 0.43 -0.43 -0.0011283284 0.0011283284 -0.00 7.17 -7.18 -0.0009998555 0.0009998555 -0.00 2.91 -2.92 -0.0009657672 0.0009657672 -0.00 4.35 -4.35 -0.0009137321 0.0009137321 0.00 0.97 -0.97 -0.0008381986 0.0008381986 0.00 0.61 -0.61 -0.0008034725 0.0008034725 -0.00 1.84 -1.84 -0.0007986649 0.0007986649 -0.00 1.66 -1.67 -0.0006026415 0.0006026415 -0.00 1.17 -1.17 -0.0005861133 0.0005861133 -0.00 0.10 -0.10 -0.0004050525 0.0004050525 -0.00 0.58 -0.58 -0.0003794455 0.0003794455 -0.00 0.48 -0.48 -0.0003457610 0.0003457610 -0.00 1.93 -1.93 -0.0003313899 0.0003313899 -0.00 2.13 -2.13 -0.0002660490 0.0002660490 0.00 -0.43 0.43 -0.0002008492 0.0002008492 -0.00 -2.19 2.19 -0.0001894703 0.0001894703 -0.00 -2.20 2.20 -0.0001772627 0.0001772627 -0.00 -1.93 1.93 -0.0001692851 0.0001692851 -0.00 -1.55 1.55 -0.0000897859 0.0000897859 0.00 0.05 -0.05 -0.0000754708 0.0000754708 0.00 -0.10 0.10 -0.0000742192 0.0000742192 0.00 -0.10 0.10 -0.0000701137 0.0000701137 0.00 -0.08 0.08 -0.0000688312 0.0000688312 0.00 -0.09 0.09 -0.0000651314 0.0000651314 0.00 -0.09 0.09 -0.0000648916 0.0000648916 0.00 -0.15 0.15 -0.0000503367 0.0000503367 -0.00 -4.22 4.22 -0.0000492338 0.0000492338 -0.00 -4.19 4.19 -0.0000470077 0.0000470077 0.00 -0.16 0.16 -0.0000275915 0.0000275915 0.00 -0.02 0.02 -0.0000255837 0.0000255837 0.00 -0.02 0.02 -0.0000140645 0.0000140645 -0.00 -1.49 1.49 -0.0000136521 0.0000136521 -0.00 -1.53 1.53 Sum_k Alpha: -359.32 -662.15 302.84 -------------------------------------------------------------------------------- NOCV analysis Beta -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.4796777904 0.4796777904 -26.82 -142.11 115.29 -0.4252667893 0.4252667893 -51.96 -156.46 104.50 -0.3075985805 0.3075985805 -6.91 -91.36 84.45 -0.2738117989 0.2738117989 -6.20 -70.79 64.59 -0.2259845660 0.2259845660 -30.90 -24.74 -6.16 -0.0853455999 0.0853455999 -1.82 -54.81 53.00 -0.0597450253 0.0597450253 -3.78 -47.11 43.32 -0.0482186928 0.0482186928 -0.66 -14.73 14.08 -0.0436202107 0.0436202107 -0.42 -23.77 23.34 -0.0397262058 0.0397262058 -0.63 -31.97 31.34 -0.0331394910 0.0331394910 -0.22 -30.05 29.83 -0.0316689895 0.0316689895 -0.37 -4.77 4.41 -0.0305924494 0.0305924494 -0.25 -22.83 22.59 -0.0273332819 0.0273332819 -0.28 -20.84 20.56 -0.0263948747 0.0263948747 -0.13 -23.49 23.36 -0.0211118471 0.0211118471 -0.06 0.79 -0.85 -0.0182857550 0.0182857550 -0.13 -7.29 7.16 -0.0159912008 0.0159912008 -0.06 -10.37 10.32 -0.0159287829 0.0159287829 -0.12 -14.21 14.09 -0.0137932783 0.0137932783 -0.08 -4.00 3.92 -0.0124944154 0.0124944154 -0.09 -6.78 6.69 -0.0110386603 0.0110386603 -0.07 1.04 -1.10 -0.0103189856 0.0103189856 -0.02 -6.02 6.00 -0.0096586781 0.0096586781 -0.02 0.63 -0.65 -0.0092759094 0.0092759094 -0.03 -0.48 0.44 -0.0090773605 0.0090773605 0.01 1.60 -1.59 -0.0083780193 0.0083780193 -0.01 0.84 -0.85 -0.0073824055 0.0073824055 -0.01 0.24 -0.25 -0.0069492747 0.0069492747 -0.01 0.99 -0.99 -0.0066718385 0.0066718385 -0.00 0.69 -0.69 -0.0062580318 0.0062580318 -0.00 1.32 -1.33 -0.0060404607 0.0060404607 -0.02 0.16 -0.18 -0.0057800526 0.0057800526 -0.01 0.69 -0.70 -0.0047139384 0.0047139384 -0.00 1.29 -1.30 -0.0042931435 0.0042931435 0.01 0.65 -0.64 -0.0040473280 0.0040473280 0.01 1.05 -1.04 -0.0036621269 0.0036621269 0.00 0.35 -0.34 -0.0033230047 0.0033230047 0.00 0.63 -0.63 -0.0031121315 0.0031121315 0.01 1.19 -1.18 -0.0027991507 0.0027991507 -0.00 -1.23 1.23 -0.0022124403 0.0022124403 -0.00 0.14 -0.14 -0.0020886522 0.0020886522 0.00 0.06 -0.06 -0.0020792542 0.0020792542 0.00 -0.10 0.10 -0.0020357601 0.0020357601 -0.01 -0.92 0.91 -0.0016885020 0.0016885020 0.00 -0.03 0.03 -0.0015719928 0.0015719928 -0.00 -0.09 0.08 -0.0014139607 0.0014139607 -0.00 -1.68 1.68 -0.0013232627 0.0013232627 -0.00 -5.75 5.75 -0.0013081226 0.0013081226 -0.01 -10.90 10.89 -0.0012419869 0.0012419869 -0.00 -0.04 0.04 -0.0011124178 0.0011124178 -0.00 -3.27 3.27 -0.0010895731 0.0010895731 -0.00 0.12 -0.12 -0.0009349809 0.0009349809 -0.00 -5.93 5.92 -0.0009221310 0.0009221310 -0.00 -5.88 5.88 -0.0008374160 0.0008374160 0.00 -0.06 0.06 -0.0008169145 0.0008169145 0.00 0.03 -0.03 -0.0007005751 0.0007005751 0.00 -6.12 6.12 -0.0006720276 0.0006720276 0.00 -5.86 5.86 -0.0004541295 0.0004541295 0.00 -3.34 3.34 -0.0004390364 0.0004390364 0.00 -3.70 3.70 -0.0003956898 0.0003956898 -0.00 -4.41 4.41 -0.0003730355 0.0003730355 -0.00 -3.71 3.71 -0.0003251604 0.0003251604 -0.00 -3.53 3.53 -0.0003177637 0.0003177637 -0.00 -0.95 0.95 -0.0003088512 0.0003088512 -0.00 -0.04 0.04 -0.0003064097 0.0003064097 -0.00 -2.02 2.02 -0.0001745828 0.0001745828 0.00 -0.04 0.04 -0.0000756798 0.0000756798 0.00 -0.05 0.05 -0.0000742028 0.0000742028 0.00 -0.08 0.08 -0.0000724067 0.0000724067 0.00 -0.05 0.05 -0.0000690288 0.0000690288 0.00 -0.09 0.09 -0.0000656076 0.0000656076 0.00 -0.07 0.07 -0.0000603562 0.0000603562 0.00 -0.09 0.09 -0.0000509357 0.0000509357 0.00 -0.05 0.05 -0.0000470806 0.0000470806 0.00 3.90 -3.90 -0.0000468693 0.0000468693 0.00 3.45 -3.45 -0.0000462354 0.0000462354 0.00 0.72 -0.72 -0.0000268489 0.0000268489 0.00 -0.04 0.04 -0.0000244724 0.0000244724 0.00 -0.03 0.03 -0.0000108993 0.0000108993 0.00 0.93 -0.93 -0.0000098072 0.0000098072 0.00 0.85 -0.85 Sum_k Beta: -132.08 -854.79 722.71 Warning: At least one of the NOCV eigenvalues is too large. The charge or multiplicity or spin combination of the fragments might need to be reconsidered. NOCV were saved in : OReCpS4.nocv.gbw ------------------------- TIMINGS EDA-NOCV Analysis ------------------------- Total time: 0 days 0 hours 1 min 46 sec Reference orbitals .... 0.020 sec Orbital orthonormalization .... 61.012 sec Promolecule density matrix .... 8.835 sec Creation of Fock matrices .... 24.845 sec Fock matrix Promolecule .... 8.135 sec Fock matrix reference .... 8.288 sec Fock matrix TS .... 8.421 sec Total time for ORCA_EDA 106.190 sec Maximum memory used throughout the entire EDA-calculation: 641.7 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file OReCpS4.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. 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 3. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 571.019 sec (= 9.517 min) Startup calculation ... 15.689 sec (= 0.261 min) 2.7 % SCF iterations ... 134.781 sec (= 2.246 min) 23.6 % Property calculations ... 5.224 sec (= 0.087 min) 0.9 % EDA-NOCV module ... 415.326 sec (= 6.922 min) 72.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 32 seconds 182 msec ORCA terminated with exit code 0.