Job execution start: Thu 26 Feb 08:13:57 GMT 2026 PBS Job ID is: 1805148.pbs-7 with array index -1 PBS Job name is: OReCpS5 The output file name is: /rds/general/user/rzepa/home/orca/OReCpS5.out Original temporary directory is: /var/tmp/pbs.1805148.pbs-7 Temporary directory is: /dev/shm/1805148-OReCpS5 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1805148-OReCpS5-Grom ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 24G 839G 3% /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 20M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 20M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda5 863G 24G 839G 3% /var /dev/sda2 1014M 246M 769M 25% /boot /dev/sda4 10G 156M 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) 4125354 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) 4125354 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/0.94596800 File not found: /rds/general/user/rzepa/home/orca/0.94596800 Checking file: /rds/general/user/rzepa/home/orca/-1.80239800 File not found: /rds/general/user/rzepa/home/orca/-1.80239800 Checking file: /rds/general/user/rzepa/home/orca/-0.45627100 File not found: /rds/general/user/rzepa/home/orca/-0.45627100 Checking file: /rds/general/user/rzepa/home/orca/3.02148300 File not found: /rds/general/user/rzepa/home/orca/3.02148300 Checking file: /rds/general/user/rzepa/home/orca/-1.57447600 File not found: /rds/general/user/rzepa/home/orca/-1.57447600 Checking file: /rds/general/user/rzepa/home/orca/-0.40344600 File not found: /rds/general/user/rzepa/home/orca/-0.40344600 Checking file: /rds/general/user/rzepa/home/orca/3.02139100 File not found: /rds/general/user/rzepa/home/orca/3.02139100 Checking file: /rds/general/user/rzepa/home/orca/1.57457000 File not found: 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/rds/general/user/rzepa/home/orca/-0.58394900 Input file: OReCpS5.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 0.94596800 -1.80239800 -0.45627100 S 3.02148300 -1.57447600 -0.40344600 S 3.02139100 1.57457000 -0.40329500 S 0.94599000 1.80243100 -0.45603500 S 3.30318000 -0.00002100 0.85922900 O -1.10454900 0.00005000 -2.16167600 C -1.08649900 0.70528600 1.67442100 C -2.02677700 1.16957500 0.66834800 C -2.65767700 -0.00025300 0.10466000 C -2.02647100 -1.16961900 0.66890500 C -1.08625200 -0.70460800 1.67469200 C -0.26946400 1.56310400 2.59476600 C -2.37972000 2.60688300 0.41375700 C -3.74107300 -0.00053100 -0.93380800 C -2.37900700 -2.60717900 0.41515400 C -0.26898300 -1.56210600 2.59512700 H -0.24198800 2.60837200 2.25976500 H 0.76714300 1.19586400 2.66592300 H -0.71202400 1.53289600 3.60555900 H -1.47746800 3.23811600 0.40875000 H -3.04815200 2.98560300 1.20547400 H -2.88975200 2.72914800 -0.55201400 H -3.67390100 -0.88888600 -1.57782600 H -3.67393900 0.88757600 -1.57816300 H -4.72956300 -0.00045000 -0.44651400 H -1.47635600 -3.23783600 0.40790500 H -2.89145700 -2.72977500 -0.54927600 H -3.04510500 -2.98636600 1.20861500 H 0.76761100 -1.19480600 2.66608900 H -0.24150000 -2.60742300 2.26024300 H -0.71138500 -1.53182400 3.60598800 Re -0.48216600 -0.00007500 -0.58394900 * %Frag Definition 1 {0:4} end 2 {5:31} 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 08:14:08 2026 * Host name: cx3-1-4 * Process ID: 4038583 * Working dir.: /var/tmp/pbs.1805148.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 = OReCpS5.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 0.94596800 -1.80239800 -0.45627100 | 18> S 3.02148300 -1.57447600 -0.40344600 | 19> S 3.02139100 1.57457000 -0.40329500 | 20> S 0.94599000 1.80243100 -0.45603500 | 21> S 3.30318000 -0.00002100 0.85922900 | 22> O -1.10454900 0.00005000 -2.16167600 | 23> C -1.08649900 0.70528600 1.67442100 | 24> C -2.02677700 1.16957500 0.66834800 | 25> C -2.65767700 -0.00025300 0.10466000 | 26> C -2.02647100 -1.16961900 0.66890500 | 27> C -1.08625200 -0.70460800 1.67469200 | 28> C -0.26946400 1.56310400 2.59476600 | 29> C -2.37972000 2.60688300 0.41375700 | 30> C -3.74107300 -0.00053100 -0.93380800 | 31> C -2.37900700 -2.60717900 0.41515400 | 32> C -0.26898300 -1.56210600 2.59512700 | 33> H -0.24198800 2.60837200 2.25976500 | 34> H 0.76714300 1.19586400 2.66592300 | 35> H -0.71202400 1.53289600 3.60555900 | 36> H -1.47746800 3.23811600 0.40875000 | 37> H -3.04815200 2.98560300 1.20547400 | 38> H -2.88975200 2.72914800 -0.55201400 | 39> H -3.67390100 -0.88888600 -1.57782600 | 40> H -3.67393900 0.88757600 -1.57816300 | 41> H -4.72956300 -0.00045000 -0.44651400 | 42> H -1.47635600 -3.23783600 0.40790500 | 43> H -2.89145700 -2.72977500 -0.54927600 | 44> H -3.04510500 -2.98636600 1.20861500 | 45> H 0.76761100 -1.19480600 2.66608900 | 46> H -0.24150000 -2.60742300 2.26024300 | 47> H -0.71138500 -1.53182400 3.60598800 | 48> Re -0.48216600 -0.00007500 -0.58394900 | 49> * | 50> | 51> %Frag | 52> Definition | 53> 1 {0:4} end | 54> 2 {5:31} end | 55> end | 56> end | 57> | 58> | 59> ****END OF INPUT**** ================================================================================ --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- S 0.945968 -1.802398 -0.456271 S 3.021483 -1.574476 -0.403446 S 3.021391 1.574570 -0.403295 S 0.945990 1.802431 -0.456035 S 3.303180 -0.000021 0.859229 O -1.104549 0.000050 -2.161676 C -1.086499 0.705286 1.674421 C -2.026777 1.169575 0.668348 C -2.657677 -0.000253 0.104660 C -2.026471 -1.169619 0.668905 C -1.086252 -0.704608 1.674692 C -0.269464 1.563104 2.594766 C -2.379720 2.606883 0.413757 C -3.741073 -0.000531 -0.933808 C -2.379007 -2.607179 0.415154 C -0.268983 -1.562106 2.595127 H -0.241988 2.608372 2.259765 H 0.767143 1.195864 2.665923 H -0.712024 1.532896 3.605559 H -1.477468 3.238116 0.408750 H -3.048152 2.985603 1.205474 H -2.889752 2.729148 -0.552014 H -3.673901 -0.888886 -1.577826 H -3.673939 0.887576 -1.578163 H -4.729563 -0.000450 -0.446514 H -1.476356 -3.237836 0.407905 H -2.891457 -2.729775 -0.549276 H -3.045105 -2.986366 1.208615 H 0.767611 -1.194806 2.666089 H -0.241500 -2.607423 2.260243 H -0.711385 -1.531824 3.605988 Re -0.482166 -0.000075 -0.583949 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 S 16.0000 1 32.060 1.787620 -3.406039 -0.862227 1 S 16.0000 1 32.060 5.709775 -2.975328 -0.762402 2 S 16.0000 1 32.060 5.709602 2.975506 -0.762117 3 S 16.0000 1 32.060 1.787662 3.406101 -0.861781 4 S 16.0000 1 32.060 6.242106 -0.000040 1.623707 5 O 8.0000 2 15.999 -2.087295 0.000094 -4.084976 6 C 6.0000 2 12.011 -2.053186 1.332797 3.164197 7 C 6.0000 2 12.011 -3.830053 2.210176 1.262995 8 C 6.0000 2 12.011 -5.022282 -0.000478 0.197779 9 C 6.0000 2 12.011 -3.829475 -2.210260 1.264047 10 C 6.0000 2 12.011 -2.052719 -1.331516 3.164709 11 C 6.0000 2 12.011 -0.509213 2.953838 4.903397 12 C 6.0000 2 12.011 -4.497019 4.926295 0.781887 13 C 6.0000 2 12.011 -7.069603 -0.001003 -1.764641 14 C 6.0000 2 12.011 -4.495672 -4.926854 0.784527 15 C 6.0000 2 12.011 -0.508304 -2.951953 4.904079 16 H 1.0000 2 1.008 -0.457291 4.929109 4.270337 17 H 1.0000 2 1.008 1.449690 2.259855 5.037864 18 H 1.0000 2 1.008 -1.345530 2.896754 6.813519 19 H 1.0000 2 1.008 -2.792010 6.119152 0.772426 20 H 1.0000 2 1.008 -5.760172 5.641972 2.278016 21 H 1.0000 2 1.008 -5.460840 5.157342 -1.043155 22 H 1.0000 2 1.008 -6.942667 -1.679751 -2.981659 23 H 1.0000 2 1.008 -6.942739 1.677276 -2.982296 24 H 1.0000 2 1.008 -8.937579 -0.000850 -0.843789 25 H 1.0000 2 1.008 -2.789909 -6.118623 0.770829 26 H 1.0000 2 1.008 -5.464062 -5.158527 -1.037981 27 H 1.0000 2 1.008 -5.754414 -5.643414 2.283951 28 H 1.0000 2 1.008 1.450575 -2.257856 5.038178 29 H 1.0000 2 1.008 -0.456369 -4.927315 4.271240 30 H 1.0000 2 1.008 -1.344323 -2.894728 6.814330 31 Re 15.0000* 2 186.207 -0.911162 -0.000142 -1.103504 * core charge reduced due to ECP ---------------------------------------------- CARTESIAN COORDINATES OF FRAGMENTS (ANGSTROEM) ---------------------------------------------- FRAGMENT 1 S 0.945968 -1.802398 -0.456271 S 3.021483 -1.574476 -0.403446 S 3.021391 1.574570 -0.403295 S 0.945990 1.802431 -0.456035 S 3.303180 -0.000021 0.859229 FRAGMENT 2 O -1.104549 0.000050 -2.161676 C -1.086499 0.705286 1.674421 C -2.026777 1.169575 0.668348 C -2.657677 -0.000253 0.104660 C -2.026471 -1.169619 0.668905 C -1.086252 -0.704608 1.674692 C -0.269464 1.563104 2.594766 C -2.379720 2.606883 0.413757 C -3.741073 -0.000531 -0.933808 C -2.379007 -2.607179 0.415154 C -0.268983 -1.562106 2.595127 H -0.241988 2.608372 2.259765 H 0.767143 1.195864 2.665923 H -0.712024 1.532896 3.605559 H -1.477468 3.238116 0.408750 H -3.048152 2.985603 1.205474 H -2.889752 2.729148 -0.552014 H -3.673901 -0.888886 -1.577826 H -3.673939 0.887576 -1.578163 H -4.729563 -0.000450 -0.446514 H -1.476356 -3.237836 0.407905 H -2.891457 -2.729775 -0.549276 H -3.045105 -2.986366 1.208615 H 0.767611 -1.194806 2.666089 H -0.241500 -2.607423 2.260243 H -0.711385 -1.531824 3.605988 Re -0.482166 -0.000075 -0.583949 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 2.088660200687 0.00000000 0.00000000 S 2 1 0 3.149046004964 96.26319064 0.00000000 S 3 2 1 2.088538114022 96.26508186 0.00000000 S 2 1 3 2.037795353430 103.73013642 39.34511822 O 1 2 3 3.218981977896 125.82383875 39.28994862 C 4 3 2 3.142225557480 125.98316048 59.08687713 C 7 4 3 1.453227399320 80.65245280 187.97271821 C 8 7 4 1.443702365769 107.10827501 111.69693622 C 9 8 7 1.443679423008 108.21994197 354.89659393 C 7 4 3 1.409894047681 110.43709201 294.49958662 C 7 4 3 1.500144270187 82.18434619 58.87257361 C 8 7 4 1.501745526177 125.11441891 284.61612733 C 9 8 7 1.500720745883 125.86020778 177.36478645 C 10 9 8 1.501748965339 127.35063617 177.81175120 C 11 7 4 1.500144002284 124.87750418 94.74030782 H 12 7 4 1.097982601138 111.76591532 56.70903905 H 12 7 4 1.102035665801 111.18386229 295.60072987 H 12 7 4 1.103845263483 109.13403114 176.58220323 H 13 8 7 1.101153414308 110.90693077 44.06004901 H 13 8 7 1.103198071569 110.44444675 284.81913185 H 13 8 7 1.098997268281 111.37850408 164.64204613 H 14 9 8 1.099293349354 111.18813310 148.61843304 H 14 9 8 1.099288125757 111.18441238 28.49231168 H 14 9 8 1.102074375483 109.97116378 268.55704825 H 15 10 9 1.101162852375 110.91122897 144.31952661 H 15 10 9 1.098981349531 111.37877628 23.72844643 H 15 10 9 1.103199748502 110.44046816 263.55244523 H 16 11 7 1.102030859949 111.18860661 314.88562190 H 16 11 7 1.097993733695 111.75809262 193.77954472 H 16 11 7 1.103846225907 109.13860791 73.90965919 Re 6 1 2 1.696049262505 43.39505806 266.17862927 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 3.946995766119 0.00000000 0.00000000 S 2 1 0 5.950834532501 96.26319064 0.00000000 S 3 2 1 3.946765055758 96.26508186 0.00000000 S 2 1 3 3.850875134959 103.73013642 39.34511822 O 1 2 3 6.082994368251 125.82383875 39.28994862 C 4 3 2 5.937945754646 125.98316048 59.08687713 C 7 4 3 2.746201795025 80.65245280 187.97271821 C 8 7 4 2.728202090198 107.10827501 111.69693622 C 9 8 7 2.728158734663 108.21994197 354.89659393 C 7 4 3 2.664313627963 110.43709201 294.49958662 C 7 4 3 2.834861832024 82.18434619 58.87257361 C 8 7 4 2.837887767317 125.11441891 284.61612733 C 9 8 7 2.835951213213 125.86020778 177.36478645 C 10 9 8 2.837894266390 127.35063617 177.81175120 C 11 7 4 2.834861325762 124.87750418 94.74030782 H 12 7 4 2.074886415961 111.76591532 56.70903905 H 12 7 4 2.082545598178 111.18386229 295.60072987 H 12 7 4 2.085965242208 109.13403114 176.58220323 H 13 8 7 2.080878384474 110.90693077 44.06004901 H 13 8 7 2.084742226735 110.44444675 284.81913185 H 13 8 7 2.076803858979 111.37850408 164.64204613 H 14 9 8 2.077363371119 111.18813310 148.61843304 H 14 9 8 2.077353499952 111.18441238 28.49231168 H 14 9 8 2.082618748876 109.97116378 268.55704825 H 15 10 9 2.080896219837 110.91122897 144.31952661 H 15 10 9 2.076773776900 111.37877628 23.72844643 H 15 10 9 2.084745395679 110.44046816 263.55244523 H 16 11 7 2.082536516433 111.18860661 314.88562190 H 16 11 7 2.074907453446 111.75809262 193.77954472 H 16 11 7 2.085967060927 109.13860791 73.90965919 Re 6 1 2 3.205068615773 43.39505806 266.17862927 --------------------- 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 4S basis set group => 1 Atom 5O basis set group => 2 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 15C basis set group => 3 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 30H basis set group => 4 Atom 31Re 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 4S basis set group => 1 Atom 5O basis set group => 2 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 15C basis set group => 3 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 30H basis set group => 4 Atom 31Re basis set group => 5 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Re ECP Def2-ECP (replacing 60 core electrons, lmax=3) Atom 31Re 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 ... 32 Number of basis functions ... 1515 Number of shells ... 469 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 ... 1048 # of shells in Aux-J ... 348 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 = 469 => 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 ... 110215 Shell pairs after pre-screening ... 75539 Total number of primitive shell pairs ... 281794 Primitive shell pairs kept ... 132758 la=0 lb=0: 11374 shell pairs la=1 lb=0: 16493 shell pairs la=1 lb=1: 5897 shell pairs la=2 lb=0: 10619 shell pairs la=2 lb=1: 7796 shell pairs la=2 lb=2: 2608 shell pairs la=3 lb=0: 6257 shell pairs la=3 lb=1: 4580 shell pairs la=3 lb=2: 3067 shell pairs la=3 lb=3: 918 shell pairs la=4 lb=0: 2287 shell pairs la=4 lb=1: 1713 shell pairs la=4 lb=2: 1128 shell pairs la=4 lb=3: 667 shell pairs la=4 lb=4: 135 shell pairs Checking whether 4 symmetric matrices of dimension 1515 fit in memory :Max Core in MB = 4000.00 MB in use = 96.63 MB left = 3903.37 MB needed = 35.05 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2291.373035356317 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.790e-06 Time for diagonalization ... 0.240 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.196 sec Total time needed ... 0.451 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 ... 161977 Total number of batches ... 2549 Average number of points per batch ... 63 Average number of grid points per atom ... 5062 Grids setup in 1.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 9.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 155.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... 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 .... 1048 General Settings: Integral files IntName .... OReCpS5 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 178 Basis Dimension Dim .... 1515 Nuclear Repulsion ENuc .... 2291.3730353563 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 31 (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 OReCpS5_atom75.inp "--verbose --oversubscribe" > OReCpS5_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 ( 0.3 sec) promolecular density results # of electrons = 237.979585922 EX = -521.179684042 EC = -10.468399670 EX+EC = -531.648083712 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.3 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 8.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (OReCpS5.en.tmp) **** Finished Guess after 12.3 sec Maximum memory used throughout the entire GUESS-calculation: 173.1 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 -2533.2528524623603516 0.00e+00 2.92e-03 1.47e-01 2.39e-01 0.700 8.9 Warning: op=0 Small HOMO/LUMO gap ( 0.000) - skipping pre-diagonalization Will do a full diagonalization 2 -2533.7302633468152635 -4.77e-01 2.30e-03 1.44e-01 1.65e-01 0.700 9.7 ***Turning on AO-DIIS*** 3 -2533.9559409537387182 -2.26e-01 1.56e-03 9.92e-02 1.14e-01 0.700 8.2 4 -2534.1013326174797839 -1.45e-01 1.04e-03 6.28e-02 7.93e-02 0.700 8.0 5 -2534.2000406311481129 -9.87e-02 2.43e-03 1.41e-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 -2534.4285501563117577 -2.29e-01 1.17e-04 3.90e-03 3.08e-03 9.7 *** Restarting incremental Fock matrix formation *** 7 -2534.4285731612399104 -2.30e-05 1.79e-04 5.55e-03 5.39e-03 8.5 8 -2534.4225201029094023 6.05e-03 1.39e-04 4.49e-03 2.21e-02 6.7 9 -2534.4289850368877524 -6.46e-03 5.92e-05 2.88e-03 7.55e-04 6.6 10 -2534.4287015397803771 2.83e-04 4.38e-05 1.30e-03 2.82e-03 6.5 11 -2534.4290058523911284 -3.04e-04 2.33e-05 1.06e-03 2.49e-04 6.4 12 -2534.4289884650161184 1.74e-05 1.47e-05 5.50e-04 5.26e-04 6.3 13 -2534.4290105396239596 -2.21e-05 1.11e-05 6.16e-04 5.49e-05 6.2 14 -2534.4290101175338350 4.22e-07 4.76e-06 1.71e-04 7.97e-05 6.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (OReCpS5.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2534.42901102179621 Eh -68965.31952 eV Components: Nuclear Repulsion : 2291.37303535631690 Eh 62351.43018 eV Electronic Energy : -4825.80204637811312 Eh -131316.74970 eV One Electron Energy: -8075.16167413044514 Eh -219736.32033 eV Two Electron Energy: 3249.35962775233202 Eh 88419.57064 eV Virial components: Potential Energy : -5015.27135399506369 Eh -136472.47167 eV Kinetic Energy : 2480.84234297326793 Eh 67507.15215 eV Virial Ratio : 2.02160019083853 DFT components: N(Alpha) : 89.000079469659 electrons N(Beta) : 89.000079469659 electrons N(Total) : 178.000158939318 electrons E(X) : -198.348534381626 Eh E(C) : -6.603940759308 Eh E(XC) : -204.952475140934 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2209e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.7136e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 4.7561e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 3.0772e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 7.9725e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.8551e-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 -88.671359 -2412.8703 1 1.0000 -88.656937 -2412.4779 2 1.0000 -88.656935 -2412.4778 3 1.0000 -88.635202 -2411.8865 4 1.0000 -88.635198 -2411.8864 5 1.0000 -19.138045 -520.7727 6 1.0000 -10.239273 -278.6248 7 1.0000 -10.237014 -278.5633 8 1.0000 -10.236991 -278.5627 9 1.0000 -10.233339 -278.4633 10 1.0000 -10.232952 -278.4528 11 1.0000 -10.207556 -277.7617 12 1.0000 -10.207394 -277.7573 13 1.0000 -10.207387 -277.7571 14 1.0000 -10.203034 -277.6387 15 1.0000 -10.203025 -277.6384 16 1.0000 -7.972531 -216.9436 17 1.0000 -7.959070 -216.5773 18 1.0000 -7.959068 -216.5772 19 1.0000 -7.938388 -216.0145 20 1.0000 -7.938385 -216.0144 21 1.0000 -5.913583 -160.9168 22 1.0000 -5.908434 -160.7767 23 1.0000 -5.900013 -160.5475 24 1.0000 -5.900011 -160.5474 25 1.0000 -5.899638 -160.5373 26 1.0000 -5.894988 -160.4108 27 1.0000 -5.894986 -160.4107 28 1.0000 -5.886162 -160.1706 29 1.0000 -5.886160 -160.1706 30 1.0000 -5.879397 -159.9865 31 1.0000 -5.879393 -159.9864 32 1.0000 -5.871289 -159.7659 33 1.0000 -5.871287 -159.7658 34 1.0000 -5.868236 -159.6828 35 1.0000 -5.868231 -159.6827 36 1.0000 -3.260244 -88.7158 37 1.0000 -1.839271 -50.0491 38 1.0000 -1.808574 -49.2138 39 1.0000 -1.799702 -48.9724 40 1.0000 -0.964681 -26.2503 41 1.0000 -0.931934 -25.3592 42 1.0000 -0.821704 -22.3597 43 1.0000 -0.810925 -22.0664 44 1.0000 -0.806779 -21.9536 45 1.0000 -0.754292 -20.5253 46 1.0000 -0.741414 -20.1749 47 1.0000 -0.736327 -20.0365 48 1.0000 -0.730862 -19.8878 49 1.0000 -0.693404 -18.8685 50 1.0000 -0.644025 -17.5248 51 1.0000 -0.641828 -17.4650 52 1.0000 -0.615465 -16.7477 53 1.0000 -0.554056 -15.0766 54 1.0000 -0.531369 -14.4593 55 1.0000 -0.530268 -14.4293 56 1.0000 -0.477121 -12.9831 57 1.0000 -0.466937 -12.7060 58 1.0000 -0.437664 -11.9094 59 1.0000 -0.433388 -11.7931 60 1.0000 -0.432573 -11.7709 61 1.0000 -0.430547 -11.7158 62 1.0000 -0.419648 -11.4192 63 1.0000 -0.411828 -11.2064 64 1.0000 -0.400621 -10.9014 65 1.0000 -0.398421 -10.8416 66 1.0000 -0.395934 -10.7739 67 1.0000 -0.395877 -10.7724 68 1.0000 -0.392740 -10.6870 69 1.0000 -0.385194 -10.4817 70 1.0000 -0.379599 -10.3294 71 1.0000 -0.375643 -10.2218 72 1.0000 -0.372724 -10.1423 73 1.0000 -0.369011 -10.0413 74 1.0000 -0.368722 -10.0334 75 1.0000 -0.350033 -9.5249 76 1.0000 -0.343738 -9.3536 77 1.0000 -0.341890 -9.3033 78 1.0000 -0.340623 -9.2688 79 1.0000 -0.308621 -8.3980 80 1.0000 -0.308116 -8.3843 81 1.0000 -0.292155 -7.9499 82 1.0000 -0.267465 -7.2781 83 1.0000 -0.255425 -6.9505 84 1.0000 -0.254373 -6.9218 85 1.0000 -0.247215 -6.7271 86 1.0000 -0.208247 -5.6667 87 1.0000 -0.195321 -5.3150 88 1.0000 -0.193624 -5.2688 89 0.0000 -0.108069 -2.9407 90 0.0000 -0.100179 -2.7260 91 0.0000 -0.063112 -1.7174 92 0.0000 -0.050212 -1.3663 93 0.0000 -0.043443 -1.1821 94 0.0000 -0.034375 -0.9354 95 0.0000 -0.024963 -0.6793 96 0.0000 -0.014326 -0.3898 97 0.0000 -0.006082 -0.1655 98 0.0000 0.011477 0.3123 99 0.0000 0.012980 0.3532 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.671359 -2412.8703 1 1.0000 -88.656937 -2412.4779 2 1.0000 -88.656935 -2412.4778 3 1.0000 -88.635202 -2411.8865 4 1.0000 -88.635198 -2411.8864 5 1.0000 -19.138045 -520.7727 6 1.0000 -10.239273 -278.6248 7 1.0000 -10.237014 -278.5633 8 1.0000 -10.236991 -278.5627 9 1.0000 -10.233339 -278.4633 10 1.0000 -10.232952 -278.4528 11 1.0000 -10.207556 -277.7617 12 1.0000 -10.207394 -277.7573 13 1.0000 -10.207387 -277.7571 14 1.0000 -10.203034 -277.6387 15 1.0000 -10.203025 -277.6384 16 1.0000 -7.972531 -216.9436 17 1.0000 -7.959070 -216.5773 18 1.0000 -7.959068 -216.5772 19 1.0000 -7.938388 -216.0145 20 1.0000 -7.938385 -216.0144 21 1.0000 -5.913583 -160.9168 22 1.0000 -5.908434 -160.7767 23 1.0000 -5.900013 -160.5475 24 1.0000 -5.900011 -160.5474 25 1.0000 -5.899638 -160.5373 26 1.0000 -5.894988 -160.4108 27 1.0000 -5.894986 -160.4107 28 1.0000 -5.886162 -160.1706 29 1.0000 -5.886160 -160.1706 30 1.0000 -5.879397 -159.9865 31 1.0000 -5.879393 -159.9864 32 1.0000 -5.871289 -159.7659 33 1.0000 -5.871287 -159.7658 34 1.0000 -5.868236 -159.6828 35 1.0000 -5.868231 -159.6827 36 1.0000 -3.260244 -88.7158 37 1.0000 -1.839271 -50.0491 38 1.0000 -1.808574 -49.2138 39 1.0000 -1.799702 -48.9724 40 1.0000 -0.964681 -26.2503 41 1.0000 -0.931934 -25.3592 42 1.0000 -0.821704 -22.3597 43 1.0000 -0.810925 -22.0664 44 1.0000 -0.806779 -21.9536 45 1.0000 -0.754292 -20.5253 46 1.0000 -0.741414 -20.1749 47 1.0000 -0.736327 -20.0365 48 1.0000 -0.730862 -19.8878 49 1.0000 -0.693404 -18.8685 50 1.0000 -0.644025 -17.5248 51 1.0000 -0.641828 -17.4650 52 1.0000 -0.615465 -16.7477 53 1.0000 -0.554056 -15.0766 54 1.0000 -0.531369 -14.4593 55 1.0000 -0.530268 -14.4293 56 1.0000 -0.477121 -12.9831 57 1.0000 -0.466937 -12.7060 58 1.0000 -0.437664 -11.9094 59 1.0000 -0.433388 -11.7931 60 1.0000 -0.432573 -11.7709 61 1.0000 -0.430547 -11.7158 62 1.0000 -0.419648 -11.4192 63 1.0000 -0.411828 -11.2064 64 1.0000 -0.400621 -10.9014 65 1.0000 -0.398421 -10.8416 66 1.0000 -0.395934 -10.7739 67 1.0000 -0.395877 -10.7724 68 1.0000 -0.392740 -10.6870 69 1.0000 -0.385194 -10.4817 70 1.0000 -0.379599 -10.3294 71 1.0000 -0.375643 -10.2218 72 1.0000 -0.372724 -10.1423 73 1.0000 -0.369011 -10.0413 74 1.0000 -0.368722 -10.0334 75 1.0000 -0.350033 -9.5249 76 1.0000 -0.343738 -9.3536 77 1.0000 -0.341890 -9.3033 78 1.0000 -0.340623 -9.2688 79 1.0000 -0.308621 -8.3980 80 1.0000 -0.308116 -8.3843 81 1.0000 -0.292155 -7.9499 82 1.0000 -0.267465 -7.2781 83 1.0000 -0.255425 -6.9505 84 1.0000 -0.254373 -6.9218 85 1.0000 -0.247215 -6.7271 86 1.0000 -0.208247 -5.6667 87 1.0000 -0.195321 -5.3150 88 1.0000 -0.193624 -5.2688 89 0.0000 -0.108069 -2.9407 90 0.0000 -0.100179 -2.7260 91 0.0000 -0.063112 -1.7174 92 0.0000 -0.050212 -1.3663 93 0.0000 -0.043443 -1.1821 94 0.0000 -0.034375 -0.9354 95 0.0000 -0.024963 -0.6793 96 0.0000 -0.014326 -0.3898 97 0.0000 -0.006082 -0.1655 98 0.0000 0.011477 0.3123 99 0.0000 0.012980 0.3532 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ---------------------------------------------- MULLIKEN FRAGMENT CHARGES AND SPIN POPULATIONS ---------------------------------------------- Fragment 0 : -0.280548 0.000000 Fragment 1 : 0.280548 -0.000000 Sum of fragment charges : 0.0000000 Sum of fragment spin populations: 0.0000000 --------------------------------- MULLIKEN FRAGMENT OVERLAP CHARGES --------------------------------- 0 1 0 80.146591 0.727493 1 0.727493 106.468961 -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 S : -0.123163 0.000000 1 S : -0.030051 -0.000000 2 S : -0.030018 -0.000000 3 S : -0.123137 0.000000 4 S : 0.025821 0.000000 5 O : -0.433978 -0.000000 6 C : -0.139936 0.000000 7 C : -0.240674 -0.000000 8 C : -0.040517 0.000000 9 C : -0.241425 0.000000 10 C : -0.138854 -0.000000 11 C : -0.169097 -0.000000 12 C : -0.346025 -0.000000 13 C : -0.333025 0.000000 14 C : -0.345408 -0.000000 15 C : -0.169455 0.000000 16 H : 0.125007 0.000000 17 H : 0.056054 -0.000000 18 H : 0.169819 -0.000000 19 H : 0.134404 -0.000000 20 H : 0.202474 -0.000000 21 H : 0.146343 0.000000 22 H : 0.116901 -0.000000 23 H : 0.116850 -0.000000 24 H : 0.214058 -0.000000 25 H : 0.134219 -0.000000 26 H : 0.146194 -0.000000 27 H : 0.202300 -0.000000 28 H : 0.055973 0.000000 29 H : 0.125131 -0.000000 30 H : 0.169993 0.000000 31 Re: 0.763223 -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 : 5.993508 s : 5.993508 pz : 3.656725 p : 9.959585 px : 2.902306 py : 3.400554 dz2 : 0.012150 d : 0.146436 dxz : 0.028331 dyz : 0.007063 dx2y2 : 0.063481 dxy : 0.035411 f0 : 0.002326 f : 0.021602 f+1 : 0.001934 f-1 : 0.001037 f+2 : 0.002409 f-2 : 0.001438 f+3 : 0.004474 f-3 : 0.007983 g0 : 0.000142 g : 0.002032 g+1 : 0.000225 g-1 : 0.000079 g+2 : 0.000174 g-2 : 0.000169 g+3 : 0.000207 g-3 : 0.000061 g+4 : 0.000438 g-4 : 0.000536 1 S s : 5.961286 s : 5.961286 pz : 3.493963 p : 9.860386 px : 3.028435 py : 3.337988 dz2 : 0.024134 d : 0.181577 dxz : 0.047170 dyz : 0.024354 dx2y2 : 0.039488 dxy : 0.046430 f0 : 0.002672 f : 0.024735 f+1 : 0.001709 f-1 : 0.003283 f+2 : 0.004911 f-2 : 0.003243 f+3 : 0.004281 f-3 : 0.004636 g0 : 0.000143 g : 0.002067 g+1 : 0.000198 g-1 : 0.000179 g+2 : 0.000310 g-2 : 0.000139 g+3 : 0.000366 g-3 : 0.000179 g+4 : 0.000249 g-4 : 0.000303 2 S s : 5.961273 s : 5.961273 pz : 3.494041 p : 9.860343 px : 3.028367 py : 3.337935 dz2 : 0.024129 d : 0.181598 dxz : 0.047184 dyz : 0.024355 dx2y2 : 0.039490 dxy : 0.046440 f0 : 0.002672 f : 0.024738 f+1 : 0.001708 f-1 : 0.003283 f+2 : 0.004912 f-2 : 0.003243 f+3 : 0.004281 f-3 : 0.004638 g0 : 0.000143 g : 0.002067 g+1 : 0.000198 g-1 : 0.000179 g+2 : 0.000310 g-2 : 0.000139 g+3 : 0.000366 g-3 : 0.000179 g+4 : 0.000250 g-4 : 0.000303 3 S s : 5.993474 s : 5.993474 pz : 3.656838 p : 9.959623 px : 2.902264 py : 3.400521 dz2 : 0.012152 d : 0.146410 dxz : 0.028340 dyz : 0.007060 dx2y2 : 0.063440 dxy : 0.035418 f0 : 0.002326 f : 0.021599 f+1 : 0.001934 f-1 : 0.001037 f+2 : 0.002410 f-2 : 0.001438 f+3 : 0.004474 f-3 : 0.007981 g0 : 0.000141 g : 0.002031 g+1 : 0.000225 g-1 : 0.000079 g+2 : 0.000174 g-2 : 0.000169 g+3 : 0.000207 g-3 : 0.000061 g+4 : 0.000438 g-4 : 0.000536 4 S s : 5.935035 s : 5.935035 pz : 3.182323 p : 9.809794 px : 3.752973 py : 2.874499 dz2 : 0.052719 d : 0.200427 dxz : 0.016969 dyz : 0.062605 dx2y2 : 0.046014 dxy : 0.022122 f0 : 0.003333 f : 0.026725 f+1 : 0.000979 f-1 : 0.009708 f+2 : 0.004105 f-2 : 0.003132 f+3 : 0.002471 f-3 : 0.002997 g0 : 0.000132 g : 0.002197 g+1 : 0.000027 g-1 : 0.000537 g+2 : 0.000358 g-2 : 0.000145 g+3 : 0.000360 g-3 : 0.000352 g+4 : 0.000187 g-4 : 0.000099 5 O s : 3.985960 s : 3.985960 pz : 1.372039 p : 4.399920 px : 1.527354 py : 1.500526 dz2 : 0.011292 d : 0.042043 dxz : 0.011386 dyz : 0.013303 dx2y2 : 0.003358 dxy : 0.002704 f0 : 0.001728 f : 0.005855 f+1 : 0.001219 f-1 : 0.001448 f+2 : 0.000661 f-2 : 0.000641 f+3 : 0.000089 f-3 : 0.000069 g0 : 0.000057 g : 0.000201 g+1 : 0.000042 g-1 : 0.000035 g+2 : 0.000026 g-2 : 0.000028 g+3 : 0.000007 g-3 : 0.000006 g+4 : 0.000000 g-4 : 0.000000 6 C s : 3.406538 s : 3.406538 pz : 0.836872 p : 2.651363 px : 0.898724 py : 0.915767 dz2 : 0.005172 d : 0.063932 dxz : 0.008957 dyz : 0.007885 dx2y2 : 0.015474 dxy : 0.026444 f0 : 0.003512 f : 0.016693 f+1 : 0.001881 f-1 : 0.000979 f+2 : 0.003877 f-2 : 0.002336 f+3 : 0.004281 f-3 : -0.000171 g0 : -0.000010 g : 0.001410 g+1 : 0.000143 g-1 : 0.000284 g+2 : 0.000079 g-2 : 0.000112 g+3 : 0.000212 g-3 : 0.000196 g+4 : 0.000038 g-4 : 0.000357 7 C s : 3.487963 s : 3.487963 pz : 0.939489 p : 2.669999 px : 0.957882 py : 0.772628 dz2 : 0.021844 d : 0.065369 dxz : 0.004389 dyz : 0.007873 dx2y2 : 0.015606 dxy : 0.015657 f0 : 0.001474 f : 0.015997 f+1 : 0.001372 f-1 : 0.003180 f+2 : 0.001979 f-2 : 0.001333 f+3 : 0.003004 f-3 : 0.003655 g0 : 0.000113 g : 0.001347 g+1 : 0.000111 g-1 : 0.000083 g+2 : 0.000169 g-2 : 0.000129 g+3 : 0.000193 g-3 : 0.000163 g+4 : 0.000240 g-4 : 0.000145 8 C s : 3.431882 s : 3.431882 pz : 0.931369 p : 2.525024 px : 0.767266 py : 0.826388 dz2 : 0.010758 d : 0.064709 dxz : 0.013424 dyz : 0.024119 dx2y2 : -0.010839 dxy : 0.027247 f0 : 0.000955 f : 0.017461 f+1 : 0.003605 f-1 : 0.003524 f+2 : 0.002911 f-2 : 0.001724 f+3 : 0.000853 f-3 : 0.003888 g0 : 0.000143 g : 0.001441 g+1 : 0.000166 g-1 : 0.000020 g+2 : 0.000148 g-2 : 0.000261 g+3 : 0.000032 g-3 : 0.000287 g+4 : 0.000293 g-4 : 0.000092 9 C s : 3.487694 s : 3.487694 pz : 0.939912 p : 2.671080 px : 0.958261 py : 0.772907 dz2 : 0.021827 d : 0.065303 dxz : 0.004362 dyz : 0.007862 dx2y2 : 0.015541 dxy : 0.015711 f0 : 0.001473 f : 0.016000 f+1 : 0.001373 f-1 : 0.003181 f+2 : 0.001982 f-2 : 0.001331 f+3 : 0.003004 f-3 : 0.003657 g0 : 0.000112 g : 0.001347 g+1 : 0.000111 g-1 : 0.000084 g+2 : 0.000169 g-2 : 0.000129 g+3 : 0.000193 g-3 : 0.000163 g+4 : 0.000239 g-4 : 0.000146 10 C s : 3.406560 s : 3.406560 pz : 0.836849 p : 2.650224 px : 0.898435 py : 0.914941 dz2 : 0.005154 d : 0.063966 dxz : 0.008951 dyz : 0.007987 dx2y2 : 0.015412 dxy : 0.026462 f0 : 0.003509 f : 0.016694 f+1 : 0.001883 f-1 : 0.000979 f+2 : 0.003879 f-2 : 0.002333 f+3 : 0.004282 f-3 : -0.000171 g0 : -0.000010 g : 0.001410 g+1 : 0.000143 g-1 : 0.000284 g+2 : 0.000079 g-2 : 0.000112 g+3 : 0.000212 g-3 : 0.000196 g+4 : 0.000038 g-4 : 0.000357 11 C s : 3.179149 s : 3.179149 pz : 1.020444 p : 2.912017 px : 0.893547 py : 0.998026 dz2 : 0.017486 d : 0.072818 dxz : 0.021217 dyz : 0.013134 dx2y2 : 0.016746 dxy : 0.004236 f0 : 0.000823 f : 0.004810 f+1 : 0.000576 f-1 : 0.000521 f+2 : 0.000655 f-2 : 0.000543 f+3 : 0.000939 f-3 : 0.000754 g0 : -0.000009 g : 0.000303 g+1 : 0.000079 g-1 : 0.000056 g+2 : 0.000062 g-2 : 0.000014 g+3 : 0.000039 g-3 : 0.000048 g+4 : -0.000009 g-4 : 0.000022 12 C s : 3.199341 s : 3.199341 pz : 1.095925 p : 3.051416 px : 1.013995 py : 0.941496 dz2 : 0.019370 d : 0.089323 dxz : 0.021986 dyz : 0.014036 dx2y2 : 0.010002 dxy : 0.023930 f0 : 0.000542 f : 0.005644 f+1 : 0.001113 f-1 : 0.000617 f+2 : 0.000307 f-2 : 0.000828 f+3 : 0.001154 f-3 : 0.001084 g0 : 0.000013 g : 0.000300 g+1 : -0.000030 g-1 : 0.000058 g+2 : 0.000005 g-2 : 0.000011 g+3 : 0.000040 g-3 : 0.000049 g+4 : 0.000111 g-4 : 0.000043 13 C s : 3.177033 s : 3.177033 pz : 0.951247 p : 3.063070 px : 1.031597 py : 1.080226 dz2 : 0.006491 d : 0.087110 dxz : 0.028958 dyz : 0.023155 dx2y2 : 0.022679 dxy : 0.005826 f0 : 0.000064 f : 0.005467 f+1 : 0.000953 f-1 : 0.000853 f+2 : 0.001817 f-2 : 0.000863 f+3 : 0.000796 f-3 : 0.000120 g0 : 0.000007 g : 0.000345 g+1 : 0.000149 g-1 : -0.000025 g+2 : -0.000002 g-2 : 0.000062 g+3 : 0.000011 g-3 : 0.000121 g+4 : 0.000010 g-4 : 0.000013 14 C s : 3.198989 s : 3.198989 pz : 1.096064 p : 3.051121 px : 1.013639 py : 0.941417 dz2 : 0.019365 d : 0.089353 dxz : 0.022011 dyz : 0.014074 dx2y2 : 0.009980 dxy : 0.023925 f0 : 0.000539 f : 0.005645 f+1 : 0.001116 f-1 : 0.000613 f+2 : 0.000306 f-2 : 0.000832 f+3 : 0.001155 f-3 : 0.001083 g0 : 0.000013 g : 0.000300 g+1 : -0.000030 g-1 : 0.000058 g+2 : 0.000004 g-2 : 0.000011 g+3 : 0.000040 g-3 : 0.000049 g+4 : 0.000111 g-4 : 0.000043 15 C s : 3.179267 s : 3.179267 pz : 1.020550 p : 2.912269 px : 0.893559 py : 0.998160 dz2 : 0.017495 d : 0.072807 dxz : 0.021214 dyz : 0.013134 dx2y2 : 0.016733 dxy : 0.004231 f0 : 0.000823 f : 0.004810 f+1 : 0.000576 f-1 : 0.000521 f+2 : 0.000655 f-2 : 0.000542 f+3 : 0.000939 f-3 : 0.000754 g0 : -0.000009 g : 0.000303 g+1 : 0.000080 g-1 : 0.000056 g+2 : 0.000062 g-2 : 0.000014 g+3 : 0.000039 g-3 : 0.000047 g+4 : -0.000009 g-4 : 0.000022 16 H s : 0.832127 s : 0.832127 pz : 0.010884 p : 0.037887 px : 0.016084 py : 0.010919 dz2 : 0.000636 d : 0.004436 dxz : 0.000174 dyz : 0.001139 dx2y2 : -0.000002 dxy : 0.002488 f0 : -0.000004 f : 0.000543 f+1 : 0.000009 f-1 : 0.000190 f+2 : 0.000031 f-2 : 0.000081 f+3 : 0.000300 f-3 : -0.000063 17 H s : 0.895754 s : 0.895754 pz : 0.015179 p : 0.042512 px : 0.012242 py : 0.015091 dz2 : -0.000214 d : 0.005121 dxz : 0.002608 dyz : 0.000257 dx2y2 : 0.001112 dxy : 0.001357 f0 : 0.000139 f : 0.000560 f+1 : -0.000064 f-1 : 0.000011 f+2 : 0.000165 f-2 : 0.000077 f+3 : 0.000245 f-3 : -0.000014 18 H s : 0.786459 s : 0.786459 pz : 0.009390 p : 0.038743 px : 0.014824 py : 0.014529 dz2 : 0.000758 d : 0.004455 dxz : 0.000749 dyz : 0.002262 dx2y2 : 0.000344 dxy : 0.000342 f0 : 0.000166 f : 0.000523 f+1 : -0.000093 f-1 : 0.000255 f+2 : 0.000071 f-2 : 0.000110 f+3 : 0.000007 f-3 : 0.000008 19 H s : 0.824244 s : 0.824244 pz : 0.014476 p : 0.036475 px : 0.009732 py : 0.012266 dz2 : -0.000150 d : 0.004336 dxz : 0.001767 dyz : 0.000774 dx2y2 : 0.001979 dxy : -0.000034 f0 : 0.000138 f : 0.000542 f+1 : -0.000060 f-1 : 0.000003 f+2 : 0.000037 f-2 : 0.000206 f+3 : 0.000320 f-3 : -0.000102 20 H s : 0.757022 s : 0.757022 pz : 0.013978 p : 0.035974 px : 0.009016 py : 0.012981 dz2 : 0.001835 d : 0.004018 dxz : -0.000393 dyz : 0.000750 dx2y2 : 0.001084 dxy : 0.000742 f0 : 0.000176 f : 0.000512 f+1 : -0.000000 f-1 : 0.000051 f+2 : 0.000152 f-2 : 0.000015 f+3 : 0.000103 f-3 : 0.000016 21 H s : 0.809832 s : 0.809832 pz : 0.013374 p : 0.038824 px : 0.013403 py : 0.012047 dz2 : 0.001089 d : 0.004453 dxz : 0.000301 dyz : 0.002065 dx2y2 : 0.000381 dxy : 0.000617 f0 : 0.000247 f : 0.000549 f+1 : -0.000133 f-1 : 0.000168 f+2 : 0.000082 f-2 : 0.000152 f+3 : 0.000019 f-3 : 0.000015 22 H s : 0.835456 s : 0.835456 pz : 0.013328 p : 0.042338 px : 0.012976 py : 0.016034 dz2 : 0.001817 d : 0.004746 dxz : 0.000985 dyz : 0.000039 dx2y2 : 0.000383 dxy : 0.001521 f0 : 0.000011 f : 0.000559 f+1 : 0.000024 f-1 : 0.000275 f+2 : -0.000113 f-2 : 0.000210 f+3 : 0.000117 f-3 : 0.000035 23 H s : 0.835500 s : 0.835500 pz : 0.013348 p : 0.042344 px : 0.012975 py : 0.016021 dz2 : 0.001819 d : 0.004746 dxz : 0.000986 dyz : 0.000038 dx2y2 : 0.000383 dxy : 0.001520 f0 : 0.000011 f : 0.000559 f+1 : 0.000024 f-1 : 0.000274 f+2 : -0.000113 f-2 : 0.000210 f+3 : 0.000117 f-3 : 0.000035 24 H s : 0.748436 s : 0.748436 pz : 0.015145 p : 0.033380 px : 0.003489 py : 0.014746 dz2 : 0.000932 d : 0.003642 dxz : 0.000485 dyz : 0.000517 dx2y2 : 0.000023 dxy : 0.001685 f0 : -0.000036 f : 0.000483 f+1 : 0.000259 f-1 : -0.000001 f+2 : -0.000093 f-2 : 0.000164 f+3 : -0.000012 f-3 : 0.000202 25 H s : 0.824392 s : 0.824392 pz : 0.014466 p : 0.036508 px : 0.009754 py : 0.012289 dz2 : -0.000150 d : 0.004339 dxz : 0.001769 dyz : 0.000773 dx2y2 : 0.001976 dxy : -0.000030 f0 : 0.000138 f : 0.000542 f+1 : -0.000060 f-1 : 0.000003 f+2 : 0.000038 f-2 : 0.000206 f+3 : 0.000320 f-3 : -0.000102 26 H s : 0.809931 s : 0.809931 pz : 0.013410 p : 0.038872 px : 0.013414 py : 0.012047 dz2 : 0.001101 d : 0.004455 dxz : 0.000288 dyz : 0.002059 dx2y2 : 0.000384 dxy : 0.000623 f0 : 0.000248 f : 0.000549 f+1 : -0.000135 f-1 : 0.000167 f+2 : 0.000081 f-2 : 0.000153 f+3 : 0.000019 f-3 : 0.000015 27 H s : 0.757135 s : 0.757135 pz : 0.013986 p : 0.036028 px : 0.009055 py : 0.012987 dz2 : 0.001833 d : 0.004024 dxz : -0.000385 dyz : 0.000753 dx2y2 : 0.001084 dxy : 0.000738 f0 : 0.000178 f : 0.000513 f+1 : -0.000002 f-1 : 0.000051 f+2 : 0.000153 f-2 : 0.000015 f+3 : 0.000102 f-3 : 0.000016 28 H s : 0.895825 s : 0.895825 pz : 0.015180 p : 0.042521 px : 0.012248 py : 0.015092 dz2 : -0.000213 d : 0.005122 dxz : 0.002608 dyz : 0.000257 dx2y2 : 0.001113 dxy : 0.001357 f0 : 0.000139 f : 0.000560 f+1 : -0.000064 f-1 : 0.000011 f+2 : 0.000165 f-2 : 0.000077 f+3 : 0.000245 f-3 : -0.000014 29 H s : 0.832033 s : 0.832033 pz : 0.010880 p : 0.037858 px : 0.016059 py : 0.010918 dz2 : 0.000636 d : 0.004435 dxz : 0.000174 dyz : 0.001140 dx2y2 : -0.000002 dxy : 0.002487 f0 : -0.000004 f : 0.000543 f+1 : 0.000009 f-1 : 0.000190 f+2 : 0.000031 f-2 : 0.000081 f+3 : 0.000300 f-3 : -0.000063 30 H s : 0.786302 s : 0.786302 pz : 0.009361 p : 0.038727 px : 0.014837 py : 0.014529 dz2 : 0.000756 d : 0.004454 dxz : 0.000751 dyz : 0.002262 dx2y2 : 0.000344 dxy : 0.000342 f0 : 0.000166 f : 0.000523 f+1 : -0.000092 f-1 : 0.000255 f+2 : 0.000071 f-2 : 0.000110 f+3 : 0.000007 f-3 : 0.000008 31 Res : 2.474510 s : 2.474510 pz : 2.124072 p : 6.554218 px : 2.246634 py : 2.183512 dz2 : 0.856595 d : 4.938394 dxz : 0.828314 dyz : 0.821025 dx2y2 : 1.537429 dxy : 0.895031 f0 : 0.061648 f : 0.233262 f+1 : 0.031267 f-1 : 0.007430 f+2 : 0.030414 f-2 : 0.036524 f+3 : 0.030547 f-3 : 0.035432 g0 : 0.005072 g : 0.036393 g+1 : 0.007370 g-1 : 0.005314 g+2 : 0.002769 g-2 : 0.005655 g+3 : 0.003221 g-3 : 0.001266 g+4 : 0.002896 g-4 : 0.002830 SPIN 0 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 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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 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 31 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 : 0.863105 0.000000 Fragment 1 : -0.863105 0.000000 ---------------------------- LOEWDIN FRAGMENT BOND ORDERS ---------------------------- 0 1 0 95.816178 6.310147 1 6.310147 180.699408 ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 S : 0.385292 0.000000 1 S : 0.047004 -0.000000 2 S : 0.046985 -0.000000 3 S : 0.385257 -0.000000 4 S : -0.001433 0.000000 5 O : 0.156212 -0.000000 6 C : -0.063545 0.000000 7 C : -0.073591 -0.000000 8 C : -0.067742 0.000000 9 C : -0.073595 0.000000 10 C : -0.063555 -0.000000 11 C : 0.276965 -0.000000 12 C : 0.285212 0.000000 13 C : 0.296122 0.000000 14 C : 0.285206 0.000000 15 C : 0.276972 0.000000 16 H : -0.049329 0.000000 17 H : -0.046698 0.000000 18 H : -0.047005 -0.000000 19 H : -0.044318 -0.000000 20 H : -0.048259 0.000000 21 H : -0.043320 -0.000000 22 H : -0.037343 -0.000000 23 H : -0.037339 0.000000 24 H : -0.046476 -0.000000 25 H : -0.044324 0.000000 26 H : -0.043361 -0.000000 27 H : -0.048254 0.000000 28 H : -0.046718 -0.000000 29 H : -0.049289 0.000000 30 H : -0.047010 0.000000 31 Re: -1.418723 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 S s : 5.217862 s : 5.217862 pz : 3.428712 p : 9.801250 px : 2.995762 py : 3.376776 dz2 : 0.050572 d : 0.457064 dxz : 0.077644 dyz : 0.019779 dx2y2 : 0.203366 dxy : 0.105703 f0 : 0.010513 f : 0.128291 f+1 : 0.014140 f-1 : 0.006791 f+2 : 0.015080 f-2 : 0.007475 f+3 : 0.032597 f-3 : 0.041694 g0 : 0.000862 g : 0.010241 g+1 : 0.001297 g-1 : 0.000285 g+2 : 0.001222 g-2 : 0.000950 g+3 : 0.000828 g-3 : 0.000315 g+4 : 0.002429 g-4 : 0.002053 1 S s : 5.364639 s : 5.364639 pz : 3.444076 p : 9.887557 px : 3.121249 py : 3.322232 dz2 : 0.071811 d : 0.532825 dxz : 0.108806 dyz : 0.096706 dx2y2 : 0.137530 dxy : 0.117972 f0 : 0.012974 f : 0.156320 f+1 : 0.012802 f-1 : 0.022360 f+2 : 0.032124 f-2 : 0.017770 f+3 : 0.030258 f-3 : 0.028033 g0 : 0.000959 g : 0.011656 g+1 : 0.001089 g-1 : 0.000898 g+2 : 0.001807 g-2 : 0.000765 g+3 : 0.002110 g-3 : 0.001048 g+4 : 0.001253 g-4 : 0.001726 2 S s : 5.364596 s : 5.364596 pz : 3.444104 p : 9.887533 px : 3.121244 py : 3.322185 dz2 : 0.071802 d : 0.532890 dxz : 0.108834 dyz : 0.096706 dx2y2 : 0.137555 dxy : 0.117994 f0 : 0.012976 f : 0.156338 f+1 : 0.012800 f-1 : 0.022357 f+2 : 0.032134 f-2 : 0.017767 f+3 : 0.030261 f-3 : 0.028042 g0 : 0.000960 g : 0.011657 g+1 : 0.001089 g-1 : 0.000898 g+2 : 0.001807 g-2 : 0.000765 g+3 : 0.002110 g-3 : 0.001048 g+4 : 0.001254 g-4 : 0.001726 3 S s : 5.217872 s : 5.217872 pz : 3.428802 p : 9.801318 px : 2.995781 py : 3.376735 dz2 : 0.050569 d : 0.457035 dxz : 0.077667 dyz : 0.019777 dx2y2 : 0.203311 dxy : 0.105711 f0 : 0.010516 f : 0.128279 f+1 : 0.014139 f-1 : 0.006788 f+2 : 0.015086 f-2 : 0.007473 f+3 : 0.032592 f-3 : 0.041686 g0 : 0.000862 g : 0.010239 g+1 : 0.001297 g-1 : 0.000285 g+2 : 0.001221 g-2 : 0.000949 g+3 : 0.000828 g-3 : 0.000315 g+4 : 0.002428 g-4 : 0.002052 4 S s : 5.351966 s : 5.351966 pz : 3.292083 p : 9.867431 px : 3.579394 py : 2.995954 dz2 : 0.118507 d : 0.595502 dxz : 0.042005 dyz : 0.224339 dx2y2 : 0.151978 dxy : 0.058673 f0 : 0.021026 f : 0.173661 f+1 : 0.003235 f-1 : 0.064865 f+2 : 0.035220 f-2 : 0.019699 f+3 : 0.013355 f-3 : 0.016261 g0 : 0.000782 g : 0.012872 g+1 : 0.000136 g-1 : 0.003423 g+2 : 0.001951 g-2 : 0.001035 g+3 : 0.001706 g-3 : 0.002168 g+4 : 0.001182 g-4 : 0.000488 5 O s : 3.423310 s : 3.423310 pz : 1.492676 p : 4.265435 px : 1.420581 py : 1.352178 dz2 : 0.052783 d : 0.120788 dxz : 0.037525 dyz : 0.018256 dx2y2 : 0.007469 dxy : 0.004755 f0 : 0.010758 f : 0.032991 f+1 : 0.012481 f-1 : 0.004003 f+2 : 0.003122 f-2 : 0.002026 f+3 : 0.000353 f-3 : 0.000249 g0 : 0.000291 g : 0.001264 g+1 : 0.000504 g-1 : 0.000126 g+2 : 0.000174 g-2 : 0.000105 g+3 : 0.000036 g-3 : 0.000024 g+4 : 0.000003 g-4 : 0.000002 6 C s : 2.541741 s : 2.541741 pz : 0.830960 p : 2.620613 px : 0.843024 py : 0.946629 dz2 : 0.146388 d : 0.716894 dxz : 0.105699 dyz : 0.164147 dx2y2 : 0.150477 dxy : 0.150182 f0 : 0.029044 f : 0.170906 f+1 : 0.018023 f-1 : 0.019965 f+2 : 0.034140 f-2 : 0.015405 f+3 : 0.037118 f-3 : 0.017213 g0 : 0.000834 g : 0.013391 g+1 : 0.001463 g-1 : 0.001520 g+2 : 0.001258 g-2 : 0.001563 g+3 : 0.001628 g-3 : 0.001938 g+4 : 0.001098 g-4 : 0.002089 7 C s : 2.538121 s : 2.538121 pz : 0.850627 p : 2.624951 px : 0.844088 py : 0.930236 dz2 : 0.130086 d : 0.721276 dxz : 0.100608 dyz : 0.158114 dx2y2 : 0.157007 dxy : 0.175460 f0 : 0.015873 f : 0.176181 f+1 : 0.013886 f-1 : 0.030226 f+2 : 0.026853 f-2 : 0.027319 f+3 : 0.030786 f-3 : 0.031239 g0 : 0.001214 g : 0.013063 g+1 : 0.001013 g-1 : 0.001166 g+2 : 0.001294 g-2 : 0.001416 g+3 : 0.001972 g-3 : 0.001410 g+4 : 0.001867 g-4 : 0.001712 8 C s : 2.537651 s : 2.537651 pz : 0.855607 p : 2.604016 px : 0.833230 py : 0.915178 dz2 : 0.116821 d : 0.730276 dxz : 0.119872 dyz : 0.164360 dx2y2 : 0.167689 dxy : 0.161534 f0 : 0.015051 f : 0.182260 f+1 : 0.020842 f-1 : 0.032402 f+2 : 0.018690 f-2 : 0.033476 f+3 : 0.021978 f-3 : 0.039821 g0 : 0.001245 g : 0.013539 g+1 : 0.001435 g-1 : 0.000672 g+2 : 0.000779 g-2 : 0.002649 g+3 : 0.001694 g-3 : 0.002140 g+4 : 0.001617 g-4 : 0.001308 9 C s : 2.538122 s : 2.538122 pz : 0.850597 p : 2.624927 px : 0.844081 py : 0.930249 dz2 : 0.130067 d : 0.721297 dxz : 0.100617 dyz : 0.158144 dx2y2 : 0.157011 dxy : 0.175458 f0 : 0.015876 f : 0.176186 f+1 : 0.013887 f-1 : 0.030207 f+2 : 0.026882 f-2 : 0.027308 f+3 : 0.030804 f-3 : 0.031222 g0 : 0.001213 g : 0.013063 g+1 : 0.001012 g-1 : 0.001168 g+2 : 0.001293 g-2 : 0.001415 g+3 : 0.001973 g-3 : 0.001411 g+4 : 0.001866 g-4 : 0.001713 10 C s : 2.541730 s : 2.541730 pz : 0.830966 p : 2.620661 px : 0.843069 py : 0.946626 dz2 : 0.146376 d : 0.716869 dxz : 0.105683 dyz : 0.164135 dx2y2 : 0.150477 dxy : 0.150199 f0 : 0.029033 f : 0.170905 f+1 : 0.018027 f-1 : 0.019966 f+2 : 0.034149 f-2 : 0.015396 f+3 : 0.037129 f-3 : 0.017205 g0 : 0.000834 g : 0.013390 g+1 : 0.001463 g-1 : 0.001521 g+2 : 0.001258 g-2 : 0.001562 g+3 : 0.001630 g-3 : 0.001937 g+4 : 0.001098 g-4 : 0.002088 11 C s : 2.539728 s : 2.539728 pz : 0.909086 p : 2.732748 px : 0.913832 py : 0.909830 dz2 : 0.097769 d : 0.373413 dxz : 0.068263 dyz : 0.054454 dx2y2 : 0.099602 dxy : 0.053325 f0 : 0.008416 f : 0.073118 f+1 : 0.013599 f-1 : 0.009465 f+2 : 0.013262 f-2 : 0.009504 f+3 : 0.007222 f-3 : 0.011650 g0 : 0.000178 g : 0.004028 g+1 : 0.000540 g-1 : 0.000521 g+2 : 0.000378 g-2 : 0.000538 g+3 : 0.000579 g-3 : 0.000672 g+4 : 0.000250 g-4 : 0.000372 12 C s : 2.537595 s : 2.537595 pz : 0.922600 p : 2.724450 px : 0.923037 py : 0.878813 dz2 : 0.063979 d : 0.375656 dxz : 0.071910 dyz : 0.067710 dx2y2 : 0.065458 dxy : 0.106598 f0 : 0.006598 f : 0.073098 f+1 : 0.009227 f-1 : 0.010338 f+2 : 0.011285 f-2 : 0.007274 f+3 : 0.012495 f-3 : 0.015881 g0 : 0.000279 g : 0.003990 g+1 : 0.000127 g-1 : 0.000523 g+2 : 0.000428 g-2 : 0.000375 g+3 : 0.000345 g-3 : 0.000379 g+4 : 0.000927 g-4 : 0.000607 13 C s : 2.534724 s : 2.534724 pz : 0.900496 p : 2.716153 px : 0.895084 py : 0.920573 dz2 : 0.048170 d : 0.375367 dxz : 0.094337 dyz : 0.106465 dx2y2 : 0.103671 dxy : 0.022723 f0 : 0.012147 f : 0.073603 f+1 : 0.014088 f-1 : 0.005226 f+2 : 0.013676 f-2 : 0.010872 f+3 : 0.008222 f-3 : 0.009372 g0 : 0.000266 g : 0.004031 g+1 : 0.001092 g-1 : 0.000016 g+2 : 0.000422 g-2 : 0.000553 g+3 : 0.000359 g-3 : 0.000806 g+4 : 0.000295 g-4 : 0.000221 14 C s : 2.537594 s : 2.537594 pz : 0.922611 p : 2.724448 px : 0.923041 py : 0.878797 dz2 : 0.063832 d : 0.375663 dxz : 0.072012 dyz : 0.067804 dx2y2 : 0.065484 dxy : 0.106532 f0 : 0.006576 f : 0.073098 f+1 : 0.009254 f-1 : 0.010344 f+2 : 0.011277 f-2 : 0.007264 f+3 : 0.012505 f-3 : 0.015878 g0 : 0.000278 g : 0.003990 g+1 : 0.000127 g-1 : 0.000524 g+2 : 0.000427 g-2 : 0.000375 g+3 : 0.000345 g-3 : 0.000378 g+4 : 0.000926 g-4 : 0.000608 15 C s : 2.539722 s : 2.539722 pz : 0.909084 p : 2.732754 px : 0.913840 py : 0.909830 dz2 : 0.097804 d : 0.373404 dxz : 0.068253 dyz : 0.054430 dx2y2 : 0.099591 dxy : 0.053326 f0 : 0.008418 f : 0.073120 f+1 : 0.013601 f-1 : 0.009463 f+2 : 0.013263 f-2 : 0.009504 f+3 : 0.007221 f-3 : 0.011649 g0 : 0.000178 g : 0.004028 g+1 : 0.000540 g-1 : 0.000521 g+2 : 0.000378 g-2 : 0.000538 g+3 : 0.000579 g-3 : 0.000672 g+4 : 0.000250 g-4 : 0.000372 16 H s : 0.776845 s : 0.776845 pz : 0.057414 p : 0.196877 px : 0.053938 py : 0.085525 dz2 : 0.009333 d : 0.066603 dxz : 0.002781 dyz : 0.019244 dx2y2 : 0.012906 dxy : 0.022339 f0 : 0.000652 f : 0.009005 f+1 : 0.000100 f-1 : 0.002029 f+2 : 0.001553 f-2 : 0.000688 f+3 : 0.002594 f-3 : 0.001390 17 H s : 0.775441 s : 0.775441 pz : 0.051981 p : 0.196240 px : 0.087105 py : 0.057154 dz2 : 0.004524 d : 0.066156 dxz : 0.022479 dyz : 0.002462 dx2y2 : 0.018414 dxy : 0.018276 f0 : 0.001210 f : 0.008861 f+1 : 0.000807 f-1 : 0.000261 f+2 : 0.001431 f-2 : 0.000702 f+3 : 0.002689 f-3 : 0.001760 18 H s : 0.776110 s : 0.776110 pz : 0.082805 p : 0.196222 px : 0.059814 py : 0.053603 dz2 : 0.019774 d : 0.065877 dxz : 0.017279 dyz : 0.020845 dx2y2 : 0.004625 dxy : 0.003355 f0 : 0.002677 f : 0.008796 f+1 : 0.001765 f-1 : 0.002182 f+2 : 0.001062 f-2 : 0.000945 f+3 : 0.000108 f-3 : 0.000057 19 H s : 0.771312 s : 0.771312 pz : 0.054531 p : 0.197719 px : 0.082366 py : 0.060822 dz2 : 0.004535 d : 0.066413 dxz : 0.018866 dyz : 0.006222 dx2y2 : 0.022646 dxy : 0.014143 f0 : 0.001198 f : 0.008875 f+1 : 0.000635 f-1 : 0.000510 f+2 : 0.000468 f-2 : 0.001633 f+3 : 0.002760 f-3 : 0.001670 20 H s : 0.778028 s : 0.778028 pz : 0.072018 p : 0.195724 px : 0.067568 py : 0.056138 dz2 : 0.020673 d : 0.065692 dxz : 0.012473 dyz : 0.010846 dx2y2 : 0.011523 dxy : 0.010178 f0 : 0.001829 f : 0.008815 f+1 : 0.001499 f-1 : 0.000810 f+2 : 0.001766 f-2 : 0.001545 f+3 : 0.000930 f-3 : 0.000435 21 H s : 0.772954 s : 0.772954 pz : 0.082872 p : 0.195155 px : 0.062006 py : 0.050277 dz2 : 0.020610 d : 0.066253 dxz : 0.017183 dyz : 0.017375 dx2y2 : 0.005048 dxy : 0.006036 f0 : 0.002795 f : 0.008958 f+1 : 0.001735 f-1 : 0.001428 f+2 : 0.001228 f-2 : 0.001419 f+3 : 0.000202 f-3 : 0.000151 22 H s : 0.767662 s : 0.767662 pz : 0.064656 p : 0.194211 px : 0.050895 py : 0.078660 dz2 : 0.014588 d : 0.066494 dxz : 0.010453 dyz : 0.015094 dx2y2 : 0.013064 dxy : 0.013296 f0 : 0.000595 f : 0.008976 f+1 : 0.000235 f-1 : 0.002719 f+2 : 0.001398 f-2 : 0.001943 f+3 : 0.000978 f-3 : 0.001107 23 H s : 0.767648 s : 0.767648 pz : 0.064669 p : 0.194218 px : 0.050898 py : 0.078651 dz2 : 0.014597 d : 0.066497 dxz : 0.010462 dyz : 0.015088 dx2y2 : 0.013062 dxy : 0.013288 f0 : 0.000596 f : 0.008976 f+1 : 0.000236 f-1 : 0.002720 f+2 : 0.001398 f-2 : 0.001944 f+3 : 0.000977 f-3 : 0.001106 24 H s : 0.776927 s : 0.776927 pz : 0.059592 p : 0.194876 px : 0.080033 py : 0.055251 dz2 : 0.009847 d : 0.065821 dxz : 0.017536 dyz : 0.007011 dx2y2 : 0.013445 dxy : 0.017982 f0 : 0.000488 f : 0.008852 f+1 : 0.002274 f-1 : 0.000021 f+2 : 0.001394 f-2 : 0.001589 f+3 : 0.001385 f-3 : 0.001703 25 H s : 0.771302 s : 0.771302 pz : 0.054528 p : 0.197735 px : 0.082404 py : 0.060803 dz2 : 0.004529 d : 0.066413 dxz : 0.018888 dyz : 0.006209 dx2y2 : 0.022635 dxy : 0.014151 f0 : 0.001199 f : 0.008874 f+1 : 0.000635 f-1 : 0.000509 f+2 : 0.000472 f-2 : 0.001631 f+3 : 0.002760 f-3 : 0.001669 26 H s : 0.772984 s : 0.772984 pz : 0.082803 p : 0.195165 px : 0.062083 py : 0.050279 dz2 : 0.020631 d : 0.066253 dxz : 0.017120 dyz : 0.017327 dx2y2 : 0.005094 dxy : 0.006082 f0 : 0.002792 f : 0.008958 f+1 : 0.001729 f-1 : 0.001417 f+2 : 0.001234 f-2 : 0.001426 f+3 : 0.000206 f-3 : 0.000154 27 H s : 0.778018 s : 0.778018 pz : 0.072099 p : 0.195728 px : 0.067483 py : 0.056147 dz2 : 0.020681 d : 0.065694 dxz : 0.012507 dyz : 0.010891 dx2y2 : 0.011490 dxy : 0.010125 f0 : 0.001840 f : 0.008815 f+1 : 0.001492 f-1 : 0.000816 f+2 : 0.001770 f-2 : 0.001544 f+3 : 0.000923 f-3 : 0.000431 28 H s : 0.775455 s : 0.775455 pz : 0.051983 p : 0.196247 px : 0.087106 py : 0.057158 dz2 : 0.004524 d : 0.066155 dxz : 0.022479 dyz : 0.002462 dx2y2 : 0.018415 dxy : 0.018275 f0 : 0.001210 f : 0.008861 f+1 : 0.000807 f-1 : 0.000261 f+2 : 0.001430 f-2 : 0.000702 f+3 : 0.002690 f-3 : 0.001760 29 H s : 0.776815 s : 0.776815 pz : 0.057407 p : 0.196868 px : 0.053933 py : 0.085528 dz2 : 0.009331 d : 0.066602 dxz : 0.002779 dyz : 0.019246 dx2y2 : 0.012906 dxy : 0.022340 f0 : 0.000652 f : 0.009005 f+1 : 0.000100 f-1 : 0.002028 f+2 : 0.001553 f-2 : 0.000687 f+3 : 0.002594 f-3 : 0.001390 30 H s : 0.776116 s : 0.776116 pz : 0.082807 p : 0.196221 px : 0.059810 py : 0.053604 dz2 : 0.019773 d : 0.065876 dxz : 0.017283 dyz : 0.020846 dx2y2 : 0.004622 dxy : 0.003352 f0 : 0.002677 f : 0.008796 f+1 : 0.001766 f-1 : 0.002183 f+2 : 0.001061 f-2 : 0.000945 f+3 : 0.000108 f-3 : 0.000057 31 Res : 2.206990 s : 2.206990 pz : 2.210630 p : 6.829445 px : 2.310848 py : 2.307967 dz2 : 1.027605 d : 5.340618 dxz : 0.870688 dyz : 0.848174 dx2y2 : 1.502713 dxy : 1.091438 f0 : 0.366884 f : 1.795621 f+1 : 0.256795 f-1 : 0.227684 f+2 : 0.111967 f-2 : 0.305827 f+3 : 0.299008 f-3 : 0.227456 g0 : 0.039275 g : 0.246048 g+1 : 0.043539 g-1 : 0.035480 g+2 : 0.022317 g-2 : 0.034774 g+3 : 0.021648 g-3 : 0.011754 g+4 : 0.015673 g-4 : 0.021589 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 : -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 : 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: 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 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 31 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 16.1232 16.0000 -0.1232 2.3730 2.3730 -0.0000 1 S 16.0301 16.0000 -0.0301 2.2026 2.2026 -0.0000 2 S 16.0300 16.0000 -0.0300 2.2026 2.2026 -0.0000 3 S 16.1231 16.0000 -0.1231 2.3728 2.3728 0.0000 4 S 15.9742 16.0000 0.0258 2.3543 2.3543 0.0000 5 O 8.4340 8.0000 -0.4340 2.3151 2.3151 0.0000 6 C 6.1399 6.0000 -0.1399 3.7514 3.7514 0.0000 7 C 6.2407 6.0000 -0.2407 3.7511 3.7511 -0.0000 8 C 6.0405 6.0000 -0.0405 3.6367 3.6367 0.0000 9 C 6.2414 6.0000 -0.2414 3.7531 3.7531 0.0000 10 C 6.1389 6.0000 -0.1389 3.7497 3.7497 0.0000 11 C 6.1691 6.0000 -0.1691 3.8992 3.8992 -0.0000 12 C 6.3460 6.0000 -0.3460 3.9004 3.9004 -0.0000 13 C 6.3330 6.0000 -0.3330 3.9315 3.9315 -0.0000 14 C 6.3454 6.0000 -0.3454 3.9003 3.9003 -0.0000 15 C 6.1695 6.0000 -0.1695 3.8993 3.8993 0.0000 16 H 0.8750 1.0000 0.1250 0.9842 0.9842 0.0000 17 H 0.9439 1.0000 0.0561 1.0107 1.0107 -0.0000 18 H 0.8302 1.0000 0.1698 0.9908 0.9908 0.0000 19 H 0.8656 1.0000 0.1344 0.9953 0.9953 -0.0000 20 H 0.7975 1.0000 0.2025 0.9674 0.9674 0.0000 21 H 0.8537 1.0000 0.1463 0.9967 0.9967 -0.0000 22 H 0.8831 1.0000 0.1169 0.9988 0.9988 -0.0000 23 H 0.8831 1.0000 0.1169 0.9989 0.9989 -0.0000 24 H 0.7859 1.0000 0.2141 0.9555 0.9555 -0.0000 25 H 0.8658 1.0000 0.1342 0.9954 0.9954 -0.0000 26 H 0.8538 1.0000 0.1462 0.9968 0.9968 -0.0000 27 H 0.7977 1.0000 0.2023 0.9675 0.9675 -0.0000 28 H 0.9440 1.0000 0.0560 1.0107 1.0107 0.0000 29 H 0.8749 1.0000 0.1251 0.9842 0.9842 0.0000 30 H 0.8300 1.0000 0.1700 0.9907 0.9907 0.0000 31 Re 14.2368 15.0000 0.7632 6.4874 6.4874 0.0000 Mayer bond orders larger than 0.100000 B( 0-S , 1-S ) : 0.8802 B( 0-S , 10-C ) : 0.1201 B( 0-S , 31-Re) : 1.0985 B( 1-S , 4-S ) : 1.0362 B( 1-S , 31-Re) : 0.1549 B( 2-S , 3-S ) : 0.8803 B( 2-S , 4-S ) : 1.0361 B( 2-S , 31-Re) : 0.1549 B( 3-S , 6-C ) : 0.1205 B( 3-S , 31-Re) : 1.0982 B( 4-S , 31-Re) : 0.1556 B( 5-O , 31-Re) : 1.9468 B( 6-C , 7-C ) : 0.8754 B( 6-C , 10-C ) : 1.2268 B( 6-C , 11-C ) : 1.1422 B( 6-C , 31-Re) : 0.2797 B( 7-C , 8-C ) : 1.0339 B( 7-C , 12-C ) : 1.2362 B( 7-C , 31-Re) : 0.3926 B( 8-C , 9-C ) : 1.0339 B( 8-C , 13-C ) : 1.1041 B( 8-C , 31-Re) : 0.3390 B( 9-C , 10-C ) : 0.8758 B( 9-C , 14-C ) : 1.2364 B( 9-C , 31-Re) : 0.3927 B( 10-C , 15-C ) : 1.1417 B( 10-C , 31-Re) : 0.2796 B( 11-C , 16-H ) : 0.9150 B( 11-C , 17-H ) : 0.9254 B( 11-C , 18-H ) : 0.9256 B( 12-C , 19-H ) : 0.8994 B( 12-C , 20-H ) : 0.9117 B( 12-C , 21-H ) : 0.9329 B( 13-C , 22-H ) : 0.9444 B( 13-C , 23-H ) : 0.9444 B( 13-C , 24-H ) : 0.9077 B( 14-C , 25-H ) : 0.8994 B( 14-C , 26-H ) : 0.9330 B( 14-C , 27-H ) : 0.9118 B( 15-C , 28-H ) : 0.9254 B( 15-C , 29-H ) : 0.9149 B( 15-C , 30-H ) : 0.9255 ------------------- 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 = 1515 Number of atoms = 32 ... Fragment AO indices were mapped ... intra-fragment orthogonalization completed ... Global Loewdin orthogonalizer constructed ... Loewdin orthogonalized occupied orbitals constructed 1 2 ---------------------------------- 1 : 5.8851 2 : -5.8851 5.8851 Seff(A) -------------------------- 1 : 0.0000 1.9769 2 : -0.0000 1.9769 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 56 sec Total time .... 116.056 sec Sum of individual times .... 111.085 sec ( 95.7%) SCF preparation .... 2.142 sec ( 1.8%) Fock matrix formation .... 76.947 sec ( 66.3%) Startup .... 0.726 sec ( 0.9% of F) Split-RI-J .... 16.415 sec ( 21.3% of F) XC integration .... 58.930 sec ( 76.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.974 sec ( 3.3% of XC) Density eval. .... 25.049 sec ( 42.5% of XC) XC-Functional eval. .... 0.338 sec ( 0.6% of XC) XC-Potential eval. .... 26.054 sec ( 44.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 3.560 sec ( 3.1%) Total Energy calculation .... 1.248 sec ( 1.1%) Population analysis .... 2.096 sec ( 1.8%) Orbital Transformation .... 3.173 sec ( 2.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 11.737 sec ( 10.1%) SOSCF solution .... 10.181 sec ( 8.8%) Finished LeanSCF after 116.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 203.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2534.429011021796 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... OReCpS5.gbw Number of atoms ... 32 Number of basis functions ... 1515 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 ... 0.038270 -0.000011 -0.138766 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 : -2534.4290110217962138 Eh Basis : AO X Y Z Electronic contribution: -50.215156228 -0.010328178 -89.338507470 Nuclear contribution : 47.857549594 0.010466366 90.910540180 ----------------------------------------- Total Dipole Moment : -2.357606634 0.000138189 1.572032710 ----------------------------------------- Magnitude (a.u.) : 2.833654161 Magnitude (Debye) : 7.202576478 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.013948 0.007796 0.007095 Rotational constants in MHz : 418.163803 233.709061 212.707464 Dipole components along the rotational axes: x,y,z [a.u.] : -2.351276 -0.000195 1.581486 x,y,z [Debye]: -5.976468 -0.000497 4.019818 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 202.2 MB -------------------------------------------------------------------------------- EDA-NOCV -------------------------------------------------------------------------------- ------------------------ Calculation on Fragments ------------------------ Writing fragment input files: OReCpS5_frag1.inp OReCpS5_frag2.inp SPC Fragment 1 .... done ( 133.754 sec) SPC Fragment 2 .... done ( 177.429 sec) Total time for Fragments 311.184 sec Maximum memory used throughout the entire EDA-calculation: 35.6 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 -0.2293294931 -143.91 Orbital Energy -0.7232949063 -453.87 Electrostatic Energy -0.3531509734 -221.61 Pauli Energy 1.1856542006 744.01 Delta E^0(XC) -0.3381828867 -212.21 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) -------------------------------------------------------------------------------- -0.9908856863 0.9908856863 -181.24 -340.89 159.65 -0.8859032922 0.8859032922 -92.65 -264.71 172.05 -0.2603416873 0.2603416873 -16.52 -58.99 42.47 -0.1704416371 0.1704416371 -5.64 0.27 -5.91 -0.1487323817 0.1487323817 -20.18 49.37 -69.55 -0.0913245286 0.0913245286 -11.05 -21.47 10.42 -0.0902292876 0.0902292876 -2.32 -22.04 19.72 -0.0610024415 0.0610024415 -1.82 11.49 -13.31 -0.0560129926 0.0560129926 -1.10 5.77 -6.87 -0.0413199759 0.0413199759 -0.56 -17.63 17.07 -0.0394171840 0.0394171840 -0.36 -21.48 21.11 -0.0347711750 0.0347711750 -0.42 0.48 -0.90 -0.0285154422 0.0285154422 -0.20 -7.81 7.62 -0.0273829205 0.0273829205 -0.27 2.95 -3.22 -0.0237701719 0.0237701719 -0.13 -9.73 9.60 -0.0171867218 0.0171867218 -0.09 -6.45 6.35 -0.0148092462 0.0148092462 -0.06 -6.09 6.03 -0.0143246792 0.0143246792 -0.07 -3.14 3.06 -0.0137634121 0.0137634121 -0.03 -1.57 1.54 -0.0123807487 0.0123807487 -0.05 0.26 -0.31 -0.0118469888 0.0118469888 -0.04 -1.25 1.21 -0.0101982782 0.0101982782 -0.03 -1.90 1.87 -0.0100016811 0.0100016811 -0.08 1.27 -1.35 -0.0094402004 0.0094402004 -0.08 0.99 -1.07 -0.0091692361 0.0091692361 0.01 2.44 -2.43 -0.0084391951 0.0084391951 0.01 1.34 -1.33 -0.0084234557 0.0084234557 0.01 2.06 -2.05 -0.0074145330 0.0074145330 0.03 0.54 -0.51 -0.0071212606 0.0071212606 -0.00 -0.99 0.99 -0.0067350662 0.0067350662 0.01 1.15 -1.14 -0.0062038904 0.0062038904 0.02 -0.85 0.87 -0.0059731460 0.0059731460 0.01 1.46 -1.45 -0.0056917171 0.0056917171 0.01 1.86 -1.85 -0.0055048217 0.0055048217 -0.00 -4.49 4.49 -0.0051545372 0.0051545372 0.01 1.37 -1.36 -0.0048710937 0.0048710937 0.00 0.80 -0.80 -0.0045803250 0.0045803250 0.00 -0.13 0.14 -0.0040993526 0.0040993526 -0.01 0.69 -0.70 -0.0038330048 0.0038330048 -0.00 -0.18 0.18 -0.0034393826 0.0034393826 0.01 2.78 -2.77 -0.0031534071 0.0031534071 0.00 0.07 -0.06 -0.0030105327 0.0030105327 0.00 0.28 -0.27 -0.0028405414 0.0028405414 0.00 1.71 -1.71 -0.0027620742 0.0027620742 0.00 0.88 -0.88 -0.0022506571 0.0022506571 0.00 0.64 -0.64 -0.0021482691 0.0021482691 0.00 -0.50 0.50 -0.0017115216 0.0017115216 0.00 1.06 -1.05 -0.0016404470 0.0016404470 0.00 0.07 -0.07 -0.0015326956 0.0015326956 0.00 0.02 -0.02 -0.0014046810 0.0014046810 -0.00 5.77 -5.77 -0.0013799569 0.0013799569 -0.00 8.86 -8.87 -0.0013708239 0.0013708239 -0.00 3.46 -3.46 -0.0013533200 0.0013533200 -0.00 0.61 -0.61 -0.0012199021 0.0012199021 0.00 0.32 -0.32 -0.0011002426 0.0011002426 0.00 0.47 -0.47 -0.0010583692 0.0010583692 -0.00 1.77 -1.78 -0.0010412194 0.0010412194 -0.00 2.17 -2.17 -0.0008685886 0.0008685886 -0.00 1.21 -1.21 -0.0008636149 0.0008636149 -0.00 1.51 -1.52 -0.0005761078 0.0005761078 -0.00 1.52 -1.53 -0.0005736293 0.0005736293 -0.00 1.79 -1.79 -0.0003716814 0.0003716814 -0.00 0.12 -0.12 -0.0003691906 0.0003691906 -0.00 0.16 -0.16 -0.0003381988 0.0003381988 -0.00 1.59 -1.59 -0.0003213296 0.0003213296 -0.00 1.81 -1.81 -0.0002300863 0.0002300863 -0.00 -2.25 2.25 -0.0002250935 0.0002250935 -0.00 -1.91 1.91 -0.0002043149 0.0002043149 -0.00 -2.35 2.35 -0.0001989517 0.0001989517 -0.00 -2.31 2.31 -0.0001738539 0.0001738539 0.00 0.39 -0.39 -0.0001360850 0.0001360850 -0.00 0.89 -0.89 -0.0001351529 0.0001351529 -0.00 0.48 -0.48 -0.0001075434 0.0001075434 0.00 0.04 -0.04 -0.0001062069 0.0001062069 0.00 0.08 -0.08 -0.0001014598 0.0001014598 0.00 -0.04 0.04 -0.0001001548 0.0001001548 -0.00 0.41 -0.41 -0.0000883890 0.0000883890 -0.00 -0.25 0.25 -0.0000873038 0.0000873038 -0.00 -0.25 0.25 -0.0000744742 0.0000744742 0.00 -0.09 0.09 -0.0000741116 0.0000741116 -0.00 0.40 -0.40 -0.0000737484 0.0000737484 0.00 -0.09 0.09 -0.0000522885 0.0000522885 0.00 -0.29 0.29 -0.0000521910 0.0000521910 0.00 -0.07 0.07 -0.0000512130 0.0000512130 -0.00 -3.83 3.83 -0.0000508965 0.0000508965 -0.00 -4.03 4.03 -0.0000244213 0.0000244213 0.00 -0.00 0.00 -0.0000156073 0.0000156073 -0.00 -1.92 1.92 -0.0000155493 0.0000155493 -0.00 -1.92 1.92 -0.0000041065 0.0000041065 0.00 0.43 -0.43 Sum_k Alpha: -334.87 -683.57 348.70 -------------------------------------------------------------------------------- NOCV analysis Beta -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.4861148694 0.4861148694 -24.17 -165.15 140.98 -0.4406267303 0.4406267303 -47.98 -217.71 169.72 -0.2837659846 0.2837659846 -5.88 -97.47 91.59 -0.2563942730 0.2563942730 -4.46 -55.85 51.39 -0.2191686637 0.2191686637 -28.21 -14.22 -14.00 -0.0807789821 0.0807789821 -1.56 -59.88 58.33 -0.0671097973 0.0671097973 -3.10 -23.09 19.99 -0.0538490941 0.0538490941 -0.74 -7.83 7.09 -0.0455121476 0.0455121476 -0.66 -20.65 19.98 -0.0412026201 0.0412026201 -0.26 -33.25 33.00 -0.0385024693 0.0385024693 -0.29 -27.46 27.17 -0.0346341434 0.0346341434 -0.31 -4.29 3.98 -0.0297750827 0.0297750827 -0.21 -11.01 10.80 -0.0286010888 0.0286010888 -0.21 -23.92 23.71 -0.0255580178 0.0255580178 -0.09 -22.74 22.65 -0.0245161694 0.0245161694 -0.08 -17.40 17.32 -0.0239590887 0.0239590887 -0.11 -4.27 4.17 -0.0203394456 0.0203394456 -0.11 -9.15 9.04 -0.0162111965 0.0162111965 -0.12 -0.56 0.44 -0.0157915975 0.0157915975 -0.02 -9.02 9.00 -0.0145852627 0.0145852627 -0.06 -3.82 3.76 -0.0136471478 0.0136471478 -0.04 -14.02 13.98 -0.0135845428 0.0135845428 -0.06 -0.29 0.22 -0.0131812942 0.0131812942 -0.09 -1.17 1.07 -0.0127866267 0.0127866267 -0.02 -11.01 10.98 -0.0105214968 0.0105214968 -0.07 -0.23 0.17 -0.0094580286 0.0094580286 -0.01 0.38 -0.38 -0.0090735581 0.0090735581 0.01 2.58 -2.56 -0.0088754941 0.0088754941 -0.03 1.17 -1.20 -0.0078715736 0.0078715736 -0.03 -0.05 0.03 -0.0070713302 0.0070713302 -0.00 0.54 -0.55 -0.0068953911 0.0068953911 0.00 1.52 -1.52 -0.0061085944 0.0061085944 0.01 1.11 -1.11 -0.0060213366 0.0060213366 -0.01 0.68 -0.68 -0.0057463433 0.0057463433 -0.01 1.27 -1.28 -0.0052128253 0.0052128253 0.00 1.53 -1.53 -0.0050500737 0.0050500737 -0.00 0.71 -0.71 -0.0047420083 0.0047420083 -0.01 -0.09 0.08 -0.0042957492 0.0042957492 -0.00 0.14 -0.14 -0.0040314589 0.0040314589 0.00 -0.06 0.06 -0.0039980880 0.0039980880 0.00 1.21 -1.21 -0.0033000336 0.0033000336 0.00 2.47 -2.46 -0.0031410095 0.0031410095 0.00 1.29 -1.28 -0.0029465774 0.0029465774 -0.00 -0.21 0.21 -0.0025908032 0.0025908032 0.00 0.24 -0.23 -0.0022545068 0.0022545068 0.00 0.83 -0.82 -0.0019474309 0.0019474309 -0.01 -1.56 1.55 -0.0018568998 0.0018568998 0.00 0.00 -0.00 -0.0017064628 0.0017064628 -0.00 -1.64 1.64 -0.0015632764 0.0015632764 -0.00 -2.72 2.72 -0.0015005895 0.0015005895 -0.00 -7.33 7.33 -0.0014823532 0.0014823532 -0.00 -6.27 6.26 -0.0012927086 0.0012927086 -0.00 0.36 -0.36 -0.0012873317 0.0012873317 -0.00 -0.99 0.99 -0.0012615400 0.0012615400 -0.00 -1.89 1.89 -0.0012182063 0.0012182063 -0.00 -0.02 0.02 -0.0010518804 0.0010518804 -0.00 -6.21 6.21 -0.0010466222 0.0010466222 -0.00 -6.27 6.27 -0.0008239288 0.0008239288 0.00 0.14 -0.14 -0.0006936711 0.0006936711 0.00 -5.85 5.85 -0.0006898118 0.0006898118 0.00 -5.85 5.85 -0.0004445124 0.0004445124 -0.00 -4.98 4.98 -0.0004441234 0.0004441234 -0.00 -4.97 4.97 -0.0004146001 0.0004146001 -0.00 -4.32 4.32 -0.0004096341 0.0004096341 -0.00 -4.34 4.34 -0.0003135757 0.0003135757 -0.00 -3.18 3.18 -0.0003114986 0.0003114986 -0.00 -3.22 3.22 -0.0003023740 0.0003023740 0.00 -1.14 1.14 -0.0002988532 0.0002988532 0.00 -1.18 1.18 -0.0001479161 0.0001479161 0.00 1.47 -1.47 -0.0001414557 0.0001414557 0.00 -0.62 0.62 -0.0001029332 0.0001029332 -0.00 0.70 -0.70 -0.0000926629 0.0000926629 -0.00 0.63 -0.63 -0.0000917760 0.0000917760 0.00 0.04 -0.04 -0.0000760561 0.0000760561 0.00 -0.11 0.11 -0.0000750451 0.0000750451 0.00 -0.05 0.05 -0.0000737902 0.0000737902 0.00 -0.05 0.05 -0.0000710145 0.0000710145 0.00 -0.07 0.07 -0.0000524722 0.0000524722 0.00 -0.02 0.02 -0.0000520853 0.0000520853 0.00 -0.07 0.07 -0.0000517146 0.0000517146 0.00 0.75 -0.75 -0.0000507775 0.0000507775 0.00 0.32 -0.32 -0.0000500710 0.0000500710 0.00 1.10 -1.10 -0.0000497869 0.0000497869 0.00 2.83 -2.83 -0.0000495870 0.0000495870 0.00 3.40 -3.40 -0.0000247189 0.0000247189 0.00 -0.03 0.03 -0.0000088937 0.0000088937 0.00 0.91 -0.91 -0.0000088220 0.0000088220 0.00 0.91 -0.91 -0.0000033566 0.0000033566 -0.00 0.03 -0.03 Sum_k Beta: -119.01 -899.57 780.56 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 : OReCpS5.nocv.gbw ------------------------- TIMINGS EDA-NOCV Analysis ------------------------- Total time: 0 days 0 hours 1 min 31 sec Reference orbitals .... 0.011 sec Orbital orthonormalization .... 59.029 sec Promolecule density matrix .... 0.383 sec Creation of Fock matrices .... 22.761 sec Fock matrix Promolecule .... 7.689 sec Fock matrix reference .... 7.427 sec Fock matrix TS .... 7.645 sec Total time for ORCA_EDA 91.142 sec Maximum memory used throughout the entire EDA-calculation: 701.0 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file OReCpS5.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 ... 567.892 sec (= 9.465 min) Startup calculation ... 16.701 sec (= 0.278 min) 2.9 % SCF iterations ... 133.283 sec (= 2.221 min) 23.5 % Property calculations ... 6.056 sec (= 0.101 min) 1.1 % EDA-NOCV module ... 411.851 sec (= 6.864 min) 72.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 29 seconds 116 msec ORCA terminated with exit code 0.