Job execution start: Sun 19 Oct 08:30:36 BST 2025 PBS Job ID is: 1061620.pbs-7 with array index -1 PBS Job name is: ax-H The output file name is: /rds/general/user/rzepa/home/hydride/ax-H.out Original temporary directory is: /var/tmp/pbs.1061620.pbs-7 Temporary directory is: /dev/shm/1061620-ax-H Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1061620-ax-H-eID3 ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 6.5G 857G 1% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.3P 91% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 535M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 535M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda2 1014M 248M 767M 25% /boot /dev/sda5 863G 6.5G 857G 1% /var /dev/sda4 10G 104M 9.9G 2% /tmp /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.3P 91% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125359 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 964689920 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125359 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : AMD EPYC 7742 64-Core Processor ml Checking file: /rds/general/user/rzepa/home/hydride//rds/general/user/rzepa/home/bin/orca-gen.sh File not found: /rds/general/user/rzepa/home/hydride//rds/general/user/rzepa/home/bin/orca-gen.sh Checking file: /rds/general/user/rzepa/home/hydride/-0.23861300 File not found: /rds/general/user/rzepa/home/hydride/-0.23861300 Checking file: /rds/general/user/rzepa/home/hydride/-2.09129300 File not found: /rds/general/user/rzepa/home/hydride/-2.09129300 Checking file: /rds/general/user/rzepa/home/hydride/-0.18281300 File not found: /rds/general/user/rzepa/home/hydride/-0.18281300 Checking file: /rds/general/user/rzepa/home/hydride/0.73244600 File not found: /rds/general/user/rzepa/home/hydride/0.73244600 Checking file: /rds/general/user/rzepa/home/hydride/-0.94833400 File not found: /rds/general/user/rzepa/home/hydride/-0.94833400 Checking file: /rds/general/user/rzepa/home/hydride/-0.43488400 File not found: 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/rds/general/user/rzepa/home/hydride/1.30444100 Checking file: /rds/general/user/rzepa/home/hydride/-3.10894900 File not found: /rds/general/user/rzepa/home/hydride/-3.10894900 Checking file: /rds/general/user/rzepa/home/hydride/1.38551400 File not found: /rds/general/user/rzepa/home/hydride/1.38551400 Checking file: /rds/general/user/rzepa/home/hydride/1.35113500 File not found: /rds/general/user/rzepa/home/hydride/1.35113500 Checking file: /rds/general/user/rzepa/home/hydride/-4.72895900 File not found: /rds/general/user/rzepa/home/hydride/-4.72895900 Checking file: /rds/general/user/rzepa/home/hydride/0.73474400 File not found: /rds/general/user/rzepa/home/hydride/0.73474400 Checking file: /rds/general/user/rzepa/home/hydride/1.57527000 File not found: /rds/general/user/rzepa/home/hydride/1.57527000 Checking file: /rds/general/user/rzepa/home/hydride/-3.32858100 File not found: /rds/general/user/rzepa/home/hydride/-3.32858100 Checking file: /rds/general/user/rzepa/home/hydride/-0.21472800 File not found: /rds/general/user/rzepa/home/hydride/-0.21472800 Checking file: /rds/general/user/rzepa/home/hydride/2.06172400 File not found: /rds/general/user/rzepa/home/hydride/2.06172400 Input file: ax-H.inp # avogadro generated ORCA file Use L24 or L72 # /rds/general/user/rzepa/home/bin/orca-gen.sh -o 610 -p l24 -d 3 cyclic-B3N3 # ! B3LYP/G D4 def2-TZVPP CPCM(water) TightSCF %maxcore 7000 %pal nprocs 128 end * xyz 0 1 C -0.23861300 -2.09129300 -0.18281300 C 0.73244600 -0.94833400 -0.43488400 O 1.94341200 -1.25755700 -0.75945600 H 2.03557600 0.66430200 1.79015400 H 0.72462300 -0.40656800 0.81808400 Li 3.42332000 -0.10688000 -1.05113500 O 3.32708900 -3.03042200 0.62004300 O 4.89304400 -0.89676700 0.00833900 H -0.35957600 -2.58730200 -1.15221900 H 0.22530700 -2.81406300 0.48849800 B 1.11930500 -0.08230700 2.03050400 H 0.14116000 0.42701800 2.53147700 H 1.42669000 -1.14487900 2.50919600 H 3.02727400 -3.01333300 1.53439500 H 2.68261000 -2.45414100 0.12192100 H 5.77701200 -1.07412600 -0.32369000 H 4.52823300 -1.75427900 0.32358300 O 3.62683200 1.81079300 -0.85144900 H 4.28648900 2.07124900 -0.20277900 H 2.89393000 2.46331100 -0.77157000 O 1.61220400 3.61129800 -0.59588700 H 1.10179600 3.43249300 0.22418300 H 0.96986900 3.62175100 -1.31141600 O 0.36898400 3.08984000 1.78643400 H 0.46771300 2.14755500 2.00292200 H -0.57413100 3.27130100 1.84733200 C 0.10142700 0.22659200 -1.16617400 H 0.01305800 -0.09866100 -2.20855700 H 0.79378500 1.06696900 -1.15260900 C -1.26877900 0.63487200 -0.63282900 H -1.67354300 1.40954800 -1.28214300 C -1.60105700 -1.64424100 0.34341800 H -2.25005300 -2.51651100 0.40151800 H -1.48187200 -1.27084000 1.36177900 C -2.23545400 -0.55410800 -0.53380600 H -2.33820300 -0.97254300 -1.54322200 H -1.14499700 1.08512900 0.35227400 C -3.67670400 -0.15291500 -0.09699900 C -4.58597400 -1.39190400 -0.10320200 H -4.31120500 -2.10655500 0.67145600 H -5.62188300 -1.09826900 0.07462700 H -4.54321400 -1.90375000 -1.06709400 C -4.25953700 0.85440900 -1.10091000 H -5.30828700 1.05018700 -0.87125900 H -3.73569000 1.80901100 -1.07554100 H -4.20621100 0.46564500 -2.12018300 C -3.70421800 0.47350700 1.30444100 H -3.10894900 1.38551400 1.35113500 H -4.72895900 0.73474400 1.57527000 H -3.32858100 -0.21472800 2.06172400 * 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: Sun Oct 19 08:30:49 2025 * Host name: cx3-12-26 * Process ID: 3725268 * Working dir.: /var/tmp/pbs.1061620.pbs-7 *********************************** NOTE: MaxCore=7000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVPP 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! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = ax-H.inp | 1> # avogadro generated ORCA file Use L24 or L72 | 2> # /rds/general/user/rzepa/home/bin/orca-gen.sh -o 610 -p l24 -d 3 cyclic-B3N3 | 3> # | 4> ! B3LYP/G D4 def2-TZVPP CPCM(water) TightSCF | 5> | 6> %maxcore 7000 | 7> | 8> %pal | 9> nprocs 128 | 10> end | 11> | 12> * xyz 0 1 | 13> C -0.23861300 -2.09129300 -0.18281300 | 14> C 0.73244600 -0.94833400 -0.43488400 | 15> O 1.94341200 -1.25755700 -0.75945600 | 16> H 2.03557600 0.66430200 1.79015400 | 17> H 0.72462300 -0.40656800 0.81808400 | 18> Li 3.42332000 -0.10688000 -1.05113500 | 19> O 3.32708900 -3.03042200 0.62004300 | 20> O 4.89304400 -0.89676700 0.00833900 | 21> H -0.35957600 -2.58730200 -1.15221900 | 22> H 0.22530700 -2.81406300 0.48849800 | 23> B 1.11930500 -0.08230700 2.03050400 | 24> H 0.14116000 0.42701800 2.53147700 | 25> H 1.42669000 -1.14487900 2.50919600 | 26> H 3.02727400 -3.01333300 1.53439500 | 27> H 2.68261000 -2.45414100 0.12192100 | 28> H 5.77701200 -1.07412600 -0.32369000 | 29> H 4.52823300 -1.75427900 0.32358300 | 30> O 3.62683200 1.81079300 -0.85144900 | 31> H 4.28648900 2.07124900 -0.20277900 | 32> H 2.89393000 2.46331100 -0.77157000 | 33> O 1.61220400 3.61129800 -0.59588700 | 34> H 1.10179600 3.43249300 0.22418300 | 35> H 0.96986900 3.62175100 -1.31141600 | 36> O 0.36898400 3.08984000 1.78643400 | 37> H 0.46771300 2.14755500 2.00292200 | 38> H -0.57413100 3.27130100 1.84733200 | 39> C 0.10142700 0.22659200 -1.16617400 | 40> H 0.01305800 -0.09866100 -2.20855700 | 41> H 0.79378500 1.06696900 -1.15260900 | 42> C -1.26877900 0.63487200 -0.63282900 | 43> H -1.67354300 1.40954800 -1.28214300 | 44> C -1.60105700 -1.64424100 0.34341800 | 45> H -2.25005300 -2.51651100 0.40151800 | 46> H -1.48187200 -1.27084000 1.36177900 | 47> C -2.23545400 -0.55410800 -0.53380600 | 48> H -2.33820300 -0.97254300 -1.54322200 | 49> H -1.14499700 1.08512900 0.35227400 | 50> C -3.67670400 -0.15291500 -0.09699900 | 51> C -4.58597400 -1.39190400 -0.10320200 | 52> H -4.31120500 -2.10655500 0.67145600 | 53> H -5.62188300 -1.09826900 0.07462700 | 54> H -4.54321400 -1.90375000 -1.06709400 | 55> C -4.25953700 0.85440900 -1.10091000 | 56> H -5.30828700 1.05018700 -0.87125900 | 57> H -3.73569000 1.80901100 -1.07554100 | 58> H -4.20621100 0.46564500 -2.12018300 | 59> C -3.70421800 0.47350700 1.30444100 | 60> H -3.10894900 1.38551400 1.35113500 | 61> H -4.72895900 0.73474400 1.57527000 | 62> H -3.32858100 -0.21472800 2.06172400 | 63> * | 64> | 65> | 66> | 67> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.238613 -2.091293 -0.182813 C 0.732446 -0.948334 -0.434884 O 1.943412 -1.257557 -0.759456 H 2.035576 0.664302 1.790154 H 0.724623 -0.406568 0.818084 Li 3.423320 -0.106880 -1.051135 O 3.327089 -3.030422 0.620043 O 4.893044 -0.896767 0.008339 H -0.359576 -2.587302 -1.152219 H 0.225307 -2.814063 0.488498 B 1.119305 -0.082307 2.030504 H 0.141160 0.427018 2.531477 H 1.426690 -1.144879 2.509196 H 3.027274 -3.013333 1.534395 H 2.682610 -2.454141 0.121921 H 5.777012 -1.074126 -0.323690 H 4.528233 -1.754279 0.323583 O 3.626832 1.810793 -0.851449 H 4.286489 2.071249 -0.202779 H 2.893930 2.463311 -0.771570 O 1.612204 3.611298 -0.595887 H 1.101796 3.432493 0.224183 H 0.969869 3.621751 -1.311416 O 0.368984 3.089840 1.786434 H 0.467713 2.147555 2.002922 H -0.574131 3.271301 1.847332 C 0.101427 0.226592 -1.166174 H 0.013058 -0.098661 -2.208557 H 0.793785 1.066969 -1.152609 C -1.268779 0.634872 -0.632829 H -1.673543 1.409548 -1.282143 C -1.601057 -1.644241 0.343418 H -2.250053 -2.516511 0.401518 H -1.481872 -1.270840 1.361779 C -2.235454 -0.554108 -0.533806 H -2.338203 -0.972543 -1.543222 H -1.144997 1.085129 0.352274 C -3.676704 -0.152915 -0.096999 C -4.585974 -1.391904 -0.103202 H -4.311205 -2.106555 0.671456 H -5.621883 -1.098269 0.074627 H -4.543214 -1.903750 -1.067094 C -4.259537 0.854409 -1.100910 H -5.308287 1.050187 -0.871259 H -3.735690 1.809011 -1.075541 H -4.206211 0.465645 -2.120183 C -3.704218 0.473507 1.304441 H -3.108949 1.385514 1.351135 H -4.728959 0.734744 1.575270 H -3.328581 -0.214728 2.061724 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.450913 -3.951971 -0.345467 1 C 6.0000 0 12.011 1.384122 -1.792092 -0.821812 2 O 8.0000 0 15.999 3.672516 -2.376438 -1.435164 3 H 1.0000 0 1.008 3.846681 1.255349 3.382901 4 H 1.0000 0 1.008 1.369339 -0.768302 1.545955 5 Li 3.0000 0 6.941 6.469137 -0.201974 -1.986357 6 O 8.0000 0 15.999 6.287287 -5.726668 1.171711 7 O 8.0000 0 15.999 9.246513 -1.694644 0.015758 8 H 1.0000 0 1.008 -0.679500 -4.889292 -2.177378 9 H 1.0000 0 1.008 0.425769 -5.317808 0.923127 10 B 5.0000 0 10.810 2.115180 -0.155538 3.837096 11 H 1.0000 0 1.008 0.266754 0.806947 4.783798 12 H 1.0000 0 1.008 2.696053 -2.163508 4.741693 13 H 1.0000 0 1.008 5.720719 -5.694374 2.899586 14 H 1.0000 0 1.008 5.069398 -4.637654 0.230397 15 H 1.0000 0 1.008 10.916971 -2.029804 -0.611685 16 H 1.0000 0 1.008 8.557120 -3.315107 0.611483 17 O 8.0000 0 15.999 6.853719 3.421903 -1.609005 18 H 1.0000 0 1.008 8.100290 3.914093 -0.383197 19 H 1.0000 0 1.008 5.468735 4.654983 -1.458056 20 O 8.0000 0 15.999 3.046624 6.824364 -1.126063 21 H 1.0000 0 1.008 2.082093 6.486472 0.423644 22 H 1.0000 0 1.008 1.832787 6.844118 -2.478217 23 O 8.0000 0 15.999 0.697279 5.838951 3.375871 24 H 1.0000 0 1.008 0.883849 4.058291 3.784974 25 H 1.0000 0 1.008 -1.084950 6.181863 3.490952 26 C 6.0000 0 12.011 0.191669 0.428197 -2.203749 27 H 1.0000 0 1.008 0.024676 -0.186442 -4.173568 28 H 1.0000 0 1.008 1.500036 2.016279 -2.178115 29 C 6.0000 0 12.011 -2.397645 1.199734 -1.195873 30 H 1.0000 0 1.008 -3.162538 2.663660 -2.422899 31 C 6.0000 0 12.011 -3.025559 -3.107165 0.648966 32 H 1.0000 0 1.008 -4.251984 -4.755517 0.758759 33 H 1.0000 0 1.008 -2.800332 -2.401540 2.573389 34 C 6.0000 0 12.011 -4.224396 -1.047112 -1.008747 35 H 1.0000 0 1.008 -4.418563 -1.837840 -2.916267 36 H 1.0000 0 1.008 -2.163731 2.050597 0.665701 37 C 6.0000 0 12.011 -6.947964 -0.288967 -0.183302 38 C 6.0000 0 12.011 -8.666235 -2.630317 -0.195024 39 H 1.0000 0 1.008 -8.146997 -3.980812 1.268868 40 H 1.0000 0 1.008 -10.623819 -2.075428 0.141025 41 H 1.0000 0 1.008 -8.585430 -3.597566 -2.016515 42 C 6.0000 0 12.011 -8.049358 1.614599 -2.080418 43 H 1.0000 0 1.008 -10.031209 1.984566 -1.646441 44 H 1.0000 0 1.008 -7.059431 3.418535 -2.032478 45 H 1.0000 0 1.008 -7.948587 0.879942 -4.006565 46 C 6.0000 0 12.011 -6.999958 0.894799 2.465036 47 H 1.0000 0 1.008 -5.875062 2.618242 2.553275 48 H 1.0000 0 1.008 -8.936437 1.388465 2.976829 49 H 1.0000 0 1.008 -6.290107 -0.405777 3.896094 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.520805919966 0.00000000 0.00000000 O 2 1 0 1.291280178764 117.41877510 0.00000000 H 2 1 3 3.041305109133 123.42408141 257.31406796 H 2 1 3 1.365100877997 98.19100873 243.15726501 Li 3 2 1 1.897172075968 128.67800438 183.58955827 O 3 2 1 2.638300558988 121.42131742 310.99153827 O 6 3 2 1.976485584471 104.78849052 131.36327463 H 1 2 3 1.095629941306 105.31230159 294.04763911 H 1 2 3 1.090081051125 109.18628144 48.59852407 B 4 2 1 1.206128379080 59.47305017 348.11685225 H 11 4 2 1.211261137567 115.82366277 238.87444488 H 11 4 2 1.205276243968 115.53886123 101.23017018 H 7 3 2 0.962403578573 108.75080859 330.42633868 H 7 3 2 0.997786800517 8.92645142 38.55639004 H 8 6 3 0.960780358222 124.93751260 130.30246460 H 8 6 3 0.983764542663 104.14481128 7.47249401 O 6 3 2 1.938752528733 131.75723058 4.56647156 H 18 6 3 0.961123017353 114.17996454 118.35455911 H 18 6 3 0.984533258234 125.85794100 344.04227322 O 20 18 6 1.729612733456 178.81181572 102.12589993 H 21 20 18 0.982345336116 110.42730977 320.82554405 H 21 20 18 0.961605567411 115.25456061 200.73032403 O 22 21 20 1.759276184331 173.31200162 45.09760856 H 24 22 21 0.971861868174 110.14123353 287.20258772 H 24 22 21 0.962342228186 115.32088632 167.88407865 C 2 1 3 1.520993473996 113.28711137 141.17948544 H 27 2 1 1.095518558884 105.16504387 284.39143488 H 27 2 1 1.088933933496 109.04917312 169.93882026 C 27 2 1 1.525979662335 114.27746729 44.93516106 H 30 27 2 1.088836751432 108.40443509 185.65983736 C 1 2 3 1.527425353070 113.99684922 173.62006218 H 32 1 2 1.088772873889 108.39688621 174.72359823 H 32 1 2 1.091188570939 108.92048721 290.60278838 C 30 27 2 1.535558383961 112.37315040 308.47484132 H 35 30 27 1.097527160157 107.14728375 300.73700029 H 30 27 2 1.090174880550 108.92766153 69.93104460 C 35 30 27 1.558511386227 113.63539137 184.46049012 C 38 35 30 1.536848773377 109.78368722 176.83498210 H 39 38 35 1.089182754236 112.13824368 67.72350684 H 39 38 35 1.091307528952 110.12292125 187.33586214 H 39 38 35 1.092200775032 110.99022358 306.73221540 C 38 35 30 1.536955836316 109.65322027 58.89424825 H 43 38 35 1.091304343245 110.15431872 173.26502782 H 43 38 35 1.089185128421 112.13692579 292.89413721 H 43 38 35 1.092198955548 110.96305747 53.85834034 C 38 35 30 1.535316128971 112.17489382 297.90943722 H 47 38 35 1.090083611493 111.75694525 60.95809163 H 47 38 35 1.091644280199 109.93298990 180.32183107 H 47 38 35 1.090067939664 111.73751821 299.70688608 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.873906691582 0.00000000 0.00000000 O 2 1 0 2.440165900025 117.41877510 0.00000000 H 2 1 3 5.747233745957 123.42408141 257.31406796 H 2 1 3 2.579666804590 98.19100873 243.15726501 Li 3 2 1 3.585135652503 128.67800438 183.58955827 O 3 2 1 4.985665515458 121.42131742 310.99153827 O 6 3 2 3.735016462293 104.78849052 131.36327463 H 1 2 3 2.070440533192 105.31230159 294.04763911 H 1 2 3 2.059954650403 109.18628144 48.59852407 B 4 2 1 2.279252318811 59.47305017 348.11685225 H 11 4 2 2.288951826663 115.82366277 238.87444488 H 11 4 2 2.277642016820 115.53886123 101.23017018 H 7 3 2 1.818679193809 108.75080859 330.42633868 H 7 3 2 1.885543793019 8.92645142 38.55639004 H 8 6 3 1.815611751891 124.93751260 130.30246460 H 8 6 3 1.859045565895 104.14481128 7.47249401 O 6 3 2 3.663711320753 131.75723058 4.56647156 H 18 6 3 1.816259283804 114.17996454 118.35455911 H 18 6 3 1.860498227800 125.85794100 344.04227322 O 20 18 6 3.268494383975 178.81181572 102.12589993 H 21 20 18 1.856363654194 110.42730977 320.82554405 H 21 20 18 1.817171171260 115.25456061 200.73032403 O 22 21 20 3.324550182315 173.31200162 45.09760856 H 24 22 21 1.836552770849 110.14123353 287.20258772 H 24 22 21 1.818563258379 115.32088632 167.88407865 C 2 1 3 2.874261117333 113.28711137 141.17948544 H 27 2 1 2.070230050919 105.16504387 284.39143488 H 27 2 1 2.057786912240 109.04917312 169.93882026 C 27 2 1 2.883683647747 114.27746729 44.93516106 H 30 27 2 2.057603264754 108.40443509 185.65983736 C 1 2 3 2.886415607310 113.99684922 173.62006218 H 32 1 2 2.057482553692 108.39688621 174.72359823 H 32 1 2 2.062047559539 108.92048721 290.60278838 C 30 27 2 2.901784808334 112.37315040 308.47484132 H 35 30 27 2.074025757237 107.14728375 300.73700029 H 30 27 2 2.060131962320 108.92766153 69.93104460 C 35 30 27 2.945159696566 113.63539137 184.46049012 C 38 35 30 2.904223290935 109.78368722 176.83498210 H 39 38 35 2.058257115297 112.13824368 67.72350684 H 39 38 35 2.062272357605 110.12292125 187.33586214 H 39 38 35 2.063960348067 110.99022358 306.73221540 C 38 35 30 2.904425610569 109.65322027 58.89424825 H 43 38 35 2.062266337491 110.15431872 173.26502782 H 43 38 35 2.058261601856 112.13692579 292.89413721 H 43 38 35 2.063956909741 110.96305747 53.85834034 C 38 35 30 2.901327012748 112.17489382 297.90943722 H 47 38 35 2.059959488798 111.75694525 60.95809163 H 47 38 35 2.062908725238 109.93298990 180.32183107 H 47 38 35 2.059929873332 111.73751821 299.70688608 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} Group 4 Type Li : 11s3p1d contracted to 5s3p1d pattern {62111/111/1} Group 5 Type B : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2O basis set group => 2 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5Li basis set group => 4 Atom 6O basis set group => 2 Atom 7O basis set group => 2 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10B basis set group => 5 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17O basis set group => 2 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20O basis set group => 2 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23O basis set group => 2 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26C basis set group => 1 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29C basis set group => 1 Atom 30H basis set group => 3 Atom 31C basis set group => 1 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34C basis set group => 1 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42C basis set group => 1 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46C basis set group => 1 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 5 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type Li : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2O basis set group => 2 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5Li basis set group => 4 Atom 6O basis set group => 2 Atom 7O basis set group => 2 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10B basis set group => 5 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17O basis set group => 2 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20O basis set group => 2 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23O basis set group => 2 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26C basis set group => 1 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29C basis set group => 1 Atom 30H basis set group => 3 Atom 31C basis set group => 1 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34C basis set group => 1 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37C basis set group => 1 Atom 38C basis set group => 1 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42C basis set group => 1 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46C basis set group => 1 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 50 Number of basis functions ... 994 Number of shells ... 388 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1234 # of shells in Aux-J ... 430 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 = 388 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 75466 Shell pairs after pre-screening ... 52022 Total number of primitive shell pairs ... 187452 Primitive shell pairs kept ... 91425 la=0 lb=0: 12585 shell pairs la=1 lb=0: 15702 shell pairs la=1 lb=1: 4982 shell pairs la=2 lb=0: 8159 shell pairs la=2 lb=1: 5119 shell pairs la=2 lb=2: 1296 shell pairs la=3 lb=0: 2100 shell pairs la=3 lb=1: 1323 shell pairs la=3 lb=2: 660 shell pairs la=3 lb=3: 96 shell pairs Checking whether 4 symmetric matrices of dimension 994 fit in memory :Max Core in MB = 7000.00 MB in use = 63.32 MB left = 6936.68 MB needed = 15.09 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1489.712831974808 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.967e-05 Time for diagonalization ... 0.210 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.162 sec Total time needed ... 0.386 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 207492 Total number of batches ... 3268 Average number of points per batch ... 63 Average number of grid points per atom ... 4150 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26401 Total number of batches ... 228 Average number of points per batch ... 115 Average number of grid points per atom ... 528 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 54336 Total number of batches ... 453 Average number of points per batch ... 119 Average number of grid points per atom ... 1087 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 117593 Total number of batches ... 947 Average number of points per batch ... 124 Average number of grid points per atom ... 2352 UseSFitting ... on Grids setup in 2.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 98.8 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-3 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1234 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... ax-H Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 148 Basis Dimension Dim .... 994 Nuclear Repulsion ENuc .... 1489.7128319748 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.2 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 147.982240546 EX = -115.789458720 EC = -4.887198455 EX+EC = -120.676657174 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (ax-H.en.tmp) **** Finished Guess after 11.4 sec Maximum memory used throughout the entire GUESS-calculation: 87.6 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 80.1510 Refrac ... 1.3328 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... WATER Radii: Scheme ... Element-dependent radii Radius for C used is 3.8550 Bohr (= 2.0400 Ang.) Radius for O used is 3.4469 Bohr (= 1.8240 Ang.) Radius for H used is 2.4944 Bohr (= 1.3200 Ang.) Radius for Li used is 4.1272 Bohr (= 2.1840 Ang.) Radius for B used is 4.3539 Bohr (= 2.3040 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 3686 Cavity Volume ... 2611.4762 Cavity Surface-area ... 1361.8020 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.4s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -883.6570440905741179 0.00e+00 1.22e-02 1.61e-01 3.39e-01 0.700 3.4 2 -884.1113616728991929 -4.54e-01 9.54e-03 1.44e-01 1.38e-01 0.700 3.3 ***Turning on AO-DIIS*** 3 -884.2780707498493484 -1.67e-01 3.39e-03 3.50e-02 4.75e-02 0.700 2.8 4 -884.3789953328166575 -1.01e-01 5.12e-03 4.38e-02 2.16e-02 0.000 2.7 5 -884.6041443275346410 -2.25e-01 1.89e-03 2.65e-02 1.40e-02 0.000 2.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -884.6055139211050573 -1.37e-03 7.27e-04 8.14e-03 2.38e-03 3.3 *** Restarting incremental Fock matrix formation *** 7 -884.6055668189139851 -5.29e-05 4.75e-04 4.38e-03 2.46e-04 3.0 8 -884.6055691701387786 -2.35e-06 1.17e-04 2.27e-03 2.19e-04 3.4 9 -884.6055773351197331 -8.16e-06 6.76e-05 4.20e-04 1.39e-04 2.5 10 -884.6055769236174910 4.12e-07 2.28e-05 1.90e-04 1.92e-04 2.5 11 -884.6055779399509902 -1.02e-06 1.29e-05 1.38e-04 8.78e-06 2.5 12 -884.6055779686410006 -2.87e-08 4.64e-06 5.17e-05 8.75e-06 2.4 13 -884.6055779395471745 2.91e-08 3.67e-06 4.36e-05 9.71e-07 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 2.365 sec) Old exchange energy : -23.691222954 Eh New exchange energy : -23.691184114 Eh Exchange energy change after final integration : 0.000038840 Eh Total energy after final integration : -884.605539100 Eh **** ENERGY FILE WAS UPDATED (ax-H.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -884.60553909987289 Eh -24071.34048 eV Components: Nuclear Repulsion : 1489.71283197480784 Eh 40537.14703 eV Electronic Energy : -2374.28258375179485 Eh -64607.51369 eV One Electron Energy: -4168.68702157872031 Eh -113435.74082 eV Two Electron Energy: 1794.40443782692546 Eh 48828.22713 eV CPCM Dielectric : -0.03582616305292 Eh -0.97488 eV Virial components: Potential Energy : -1764.76526802904914 Eh -48021.70432 eV Kinetic Energy : 880.15972892917625 Eh 23950.36384 eV Virial Ratio : 2.00505114017896 DFT components: N(Alpha) : 73.999858247369 electrons N(Beta) : 73.999858247369 electrons N(Total) : 147.999716494738 electrons E(X) : -94.090384459896 Eh E(C) : -6.332767712230 Eh E(XC) : -100.423152172126 Eh CPCM Solvation Model Properties: Surface-charge : -0.03671615349446 Corrected charge : -0.00000000000000 Outlying charge corr. : 0.00007109616858 Eh 0.00193 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9094e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3604e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6696e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3764e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7056e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6436e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.136320 -520.7257 1 2.0000 -19.134184 -520.6676 2 2.0000 -19.133298 -520.6435 3 2.0000 -19.127692 -520.4909 4 2.0000 -19.117706 -520.2192 5 2.0000 -19.089434 -519.4499 6 2.0000 -10.257676 -279.1256 7 2.0000 -10.175303 -276.8841 8 2.0000 -10.163338 -276.5585 9 2.0000 -10.162820 -276.5444 10 2.0000 -10.162602 -276.5385 11 2.0000 -10.156039 -276.3599 12 2.0000 -10.155942 -276.3572 13 2.0000 -10.148030 -276.1419 14 2.0000 -10.147995 -276.1410 15 2.0000 -10.147991 -276.1409 16 2.0000 -6.689250 -182.0237 17 2.0000 -1.938591 -52.7518 18 2.0000 -1.025994 -27.9187 19 2.0000 -1.022162 -27.8144 20 2.0000 -1.019017 -27.7289 21 2.0000 -1.009823 -27.4787 22 2.0000 -1.004998 -27.3474 23 2.0000 -0.993641 -27.0383 24 2.0000 -0.838962 -22.8293 25 2.0000 -0.795828 -21.6556 26 2.0000 -0.746029 -20.3005 27 2.0000 -0.710426 -19.3317 28 2.0000 -0.679771 -18.4975 29 2.0000 -0.678784 -18.4706 30 2.0000 -0.616106 -16.7651 31 2.0000 -0.599107 -16.3025 32 2.0000 -0.565443 -15.3865 33 2.0000 -0.548468 -14.9246 34 2.0000 -0.542772 -14.7696 35 2.0000 -0.541353 -14.7310 36 2.0000 -0.535965 -14.5843 37 2.0000 -0.527905 -14.3650 38 2.0000 -0.521749 -14.1975 39 2.0000 -0.495580 -13.4854 40 2.0000 -0.473789 -12.8925 41 2.0000 -0.448679 -12.2092 42 2.0000 -0.447187 -12.1686 43 2.0000 -0.445281 -12.1167 44 2.0000 -0.436692 -11.8830 45 2.0000 -0.436234 -11.8705 46 2.0000 -0.426291 -11.6000 47 2.0000 -0.422725 -11.5029 48 2.0000 -0.420083 -11.4310 49 2.0000 -0.411187 -11.1890 50 2.0000 -0.408780 -11.1235 51 2.0000 -0.388256 -10.5650 52 2.0000 -0.387773 -10.5518 53 2.0000 -0.383508 -10.4358 54 2.0000 -0.376557 -10.2466 55 2.0000 -0.370594 -10.0844 56 2.0000 -0.367992 -10.0136 57 2.0000 -0.358746 -9.7620 58 2.0000 -0.351353 -9.5608 59 2.0000 -0.343876 -9.3573 60 2.0000 -0.338885 -9.2215 61 2.0000 -0.336037 -9.1440 62 2.0000 -0.334217 -9.0945 63 2.0000 -0.330991 -9.0067 64 2.0000 -0.327965 -8.9244 65 2.0000 -0.322353 -8.7717 66 2.0000 -0.317426 -8.6376 67 2.0000 -0.312804 -8.5118 68 2.0000 -0.309940 -8.4339 69 2.0000 -0.302435 -8.2297 70 2.0000 -0.298597 -8.1252 71 2.0000 -0.297143 -8.0857 72 2.0000 -0.265262 -7.2181 73 2.0000 -0.254207 -6.9173 74 0.0000 -0.026617 -0.7243 75 0.0000 -0.004203 -0.1144 76 0.0000 0.019619 0.5339 77 0.0000 0.038667 1.0522 78 0.0000 0.042319 1.1516 79 0.0000 0.051273 1.3952 80 0.0000 0.058414 1.5895 81 0.0000 0.063396 1.7251 82 0.0000 0.070744 1.9250 83 0.0000 0.074663 2.0317 84 0.0000 0.081427 2.2157 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.234111 1 C : 0.659151 2 O : -0.721310 3 H : -0.011057 4 H : -0.175054 5 Li: 0.715543 6 O : -0.512869 7 O : -0.491005 8 H : 0.080207 9 H : 0.073395 10 B : -0.435809 11 H : -0.027664 12 H : -0.022583 13 H : 0.237122 14 H : 0.272956 15 H : 0.244069 16 H : 0.255713 17 O : -0.514036 18 H : 0.252554 19 H : 0.267757 20 O : -0.485303 21 H : 0.263122 22 H : 0.245168 23 O : -0.462930 24 H : 0.273302 25 H : 0.249397 26 C : -0.234922 27 H : 0.086598 28 H : 0.066024 29 C : -0.174865 30 H : 0.083934 31 C : -0.188467 32 H : 0.082645 33 H : 0.082433 34 C : 0.097464 35 H : 0.039521 36 H : 0.053418 37 C : 0.312387 38 C : -0.363798 39 H : 0.089945 40 H : 0.089473 41 H : 0.089608 42 C : -0.364491 43 H : 0.089886 44 H : 0.089057 45 H : 0.089647 46 C : -0.383856 47 H : 0.091795 48 H : 0.089829 49 H : 0.091007 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.276692 s : 3.276692 pz : 1.011357 p : 2.859310 px : 0.907443 py : 0.940509 dz2 : 0.015221 d : 0.092444 dxz : 0.015399 dyz : 0.022259 dx2y2 : 0.017364 dxy : 0.022201 f0 : 0.000509 f : 0.005665 f+1 : 0.000672 f-1 : 0.000574 f+2 : 0.000542 f-2 : 0.000955 f+3 : 0.001244 f-3 : 0.001168 1 C s : 2.961774 s : 2.961774 pz : 0.671194 p : 2.146660 px : 0.649414 py : 0.826052 dz2 : 0.030785 d : 0.215485 dxz : 0.045442 dyz : 0.031491 dx2y2 : 0.037559 dxy : 0.070208 f0 : 0.001673 f : 0.016930 f+1 : 0.002145 f-1 : 0.001265 f+2 : 0.002483 f-2 : 0.001929 f+3 : 0.003434 f-3 : 0.004001 2 O s : 3.904887 s : 3.904887 pz : 1.649915 p : 4.792014 px : 1.366764 py : 1.775334 dz2 : 0.002673 d : 0.022926 dxz : 0.006001 dyz : 0.001586 dx2y2 : 0.005832 dxy : 0.006834 f0 : 0.000149 f : 0.001484 f+1 : 0.000257 f-1 : 0.000034 f+2 : 0.000237 f-2 : 0.000124 f+3 : 0.000333 f-3 : 0.000351 3 H s : 0.996866 s : 0.996866 pz : 0.004618 p : 0.013557 px : 0.004013 py : 0.004926 dz2 : -0.000005 d : 0.000634 dxz : 0.000181 dyz : 0.000124 dx2y2 : 0.000417 dxy : -0.000084 4 H s : 1.133834 s : 1.133834 pz : 0.014193 p : 0.038221 px : 0.011698 py : 0.012330 dz2 : 0.001118 d : 0.002998 dxz : 0.000627 dyz : 0.000915 dx2y2 : 0.000123 dxy : 0.000214 5 Lis : 2.062152 s : 2.062152 pz : 0.037997 p : 0.177320 px : 0.067326 py : 0.071997 dz2 : 0.003481 d : 0.044985 dxz : 0.007722 dyz : 0.006332 dx2y2 : 0.013135 dxy : 0.014316 6 O s : 3.741883 s : 3.741883 pz : 1.311098 p : 4.759725 px : 1.657623 py : 1.791003 dz2 : 0.002407 d : 0.010997 dxz : 0.002515 dyz : 0.001262 dx2y2 : 0.001168 dxy : 0.003645 f0 : 0.000094 f : 0.000265 f+1 : 0.000018 f-1 : 0.000034 f+2 : 0.000009 f-2 : 0.000041 f+3 : 0.000024 f-3 : 0.000044 7 O s : 3.772992 s : 3.772992 pz : 1.788063 p : 4.709516 px : 1.393747 py : 1.527706 dz2 : 0.001152 d : 0.008216 dxz : 0.001045 dyz : 0.001292 dx2y2 : 0.002926 dxy : 0.001800 f0 : 0.000080 f : 0.000280 f+1 : 0.000060 f-1 : 0.000048 f+2 : 0.000079 f-2 : 0.000043 f+3 : 0.000010 f-3 : -0.000040 8 H s : 0.882806 s : 0.882806 pz : 0.014042 p : 0.035140 px : 0.010010 py : 0.011088 dz2 : 0.000451 d : 0.001847 dxz : 0.000672 dyz : 0.000342 dx2y2 : 0.000148 dxy : 0.000234 9 H s : 0.887091 s : 0.887091 pz : 0.012188 p : 0.037642 px : 0.011727 py : 0.013727 dz2 : 0.000608 d : 0.001873 dxz : 0.000230 dyz : 0.000212 dx2y2 : 0.000488 dxy : 0.000335 10 B s : 3.010920 s : 3.010920 pz : 0.561654 p : 2.320082 px : 0.856525 py : 0.901904 dz2 : 0.019547 d : 0.097234 dxz : 0.016546 dyz : 0.015436 dx2y2 : 0.015483 dxy : 0.030222 f0 : 0.001569 f : 0.007573 f+1 : 0.000875 f-1 : 0.000742 f+2 : 0.001087 f-2 : 0.001005 f+3 : 0.000671 f-3 : 0.001624 11 H s : 1.012971 s : 1.012971 pz : 0.004695 p : 0.014081 px : 0.002930 py : 0.006456 dz2 : 0.000180 d : 0.000613 dxz : 0.000074 dyz : 0.000057 dx2y2 : 0.000173 dxy : 0.000129 12 H s : 1.008258 s : 1.008258 pz : 0.004955 p : 0.013699 px : 0.006697 py : 0.002046 dz2 : 0.000144 d : 0.000625 dxz : 0.000073 dyz : 0.000074 dx2y2 : 0.000029 dxy : 0.000306 13 H s : 0.671959 s : 0.671959 pz : 0.029448 p : 0.082170 px : 0.027277 py : 0.025446 dz2 : 0.002935 d : 0.008749 dxz : 0.002768 dyz : 0.002611 dx2y2 : 0.000225 dxy : 0.000209 14 H s : 0.615037 s : 0.615037 pz : 0.025856 p : 0.103860 px : 0.036966 py : 0.041037 dz2 : 0.001356 d : 0.008147 dxz : 0.001503 dyz : 0.001473 dx2y2 : 0.001866 dxy : 0.001949 15 H s : 0.668436 s : 0.668436 pz : 0.028697 p : 0.078419 px : 0.025951 py : 0.023770 dz2 : 0.001335 d : 0.009076 dxz : 0.002848 dyz : 0.000484 dx2y2 : 0.002095 dxy : 0.002313 16 H s : 0.643782 s : 0.643782 pz : 0.024744 p : 0.092012 px : 0.029469 py : 0.037800 dz2 : 0.001317 d : 0.008493 dxz : 0.000689 dyz : 0.002122 dx2y2 : 0.002171 dxy : 0.002192 17 O s : 3.771738 s : 3.771738 pz : 1.672878 p : 4.734417 px : 1.416747 py : 1.644792 dz2 : 0.001521 d : 0.007576 dxz : 0.002135 dyz : 0.001157 dx2y2 : 0.000162 dxy : 0.002602 f0 : 0.000051 f : 0.000305 f+1 : 0.000096 f-1 : 0.000026 f+2 : 0.000043 f-2 : 0.000026 f+3 : 0.000023 f-3 : 0.000040 18 H s : 0.660822 s : 0.660822 pz : 0.029969 p : 0.077598 px : 0.025434 py : 0.022195 dz2 : 0.002569 d : 0.009025 dxz : 0.002325 dyz : 0.001231 dx2y2 : 0.001354 dxy : 0.001546 19 H s : 0.623857 s : 0.623857 pz : 0.023457 p : 0.099536 px : 0.043266 py : 0.032813 dz2 : 0.000818 d : 0.008849 dxz : 0.001737 dyz : 0.001073 dx2y2 : 0.002683 dxy : 0.002538 20 O s : 3.745115 s : 3.745115 pz : 1.289462 p : 4.729845 px : 1.548753 py : 1.891630 dz2 : 0.000402 d : 0.010039 dxz : 0.005421 dyz : 0.000422 dx2y2 : 0.002192 dxy : 0.001601 f0 : 0.000043 f : 0.000305 f+1 : 0.000085 f-1 : 0.000062 f+2 : 0.000028 f-2 : 0.000005 f+3 : 0.000046 f-3 : 0.000034 21 H s : 0.628415 s : 0.628415 pz : 0.043325 p : 0.099876 px : 0.030049 py : 0.026503 dz2 : 0.002399 d : 0.008587 dxz : 0.002570 dyz : 0.002173 dx2y2 : 0.000685 dxy : 0.000760 22 H s : 0.664485 s : 0.664485 pz : 0.024704 p : 0.081387 px : 0.028876 py : 0.027807 dz2 : 0.002224 d : 0.008960 dxz : 0.002530 dyz : 0.001832 dx2y2 : 0.001096 dxy : 0.001278 23 O s : 3.750024 s : 3.750024 pz : 1.851188 p : 4.702514 px : 1.407328 py : 1.443997 dz2 : 0.002362 d : 0.010087 dxz : 0.000725 dyz : 0.000981 dx2y2 : 0.005759 dxy : 0.000260 f0 : 0.000081 f : 0.000306 f+1 : 0.000094 f-1 : 0.000084 f+2 : 0.000019 f-2 : 0.000013 f+3 : -0.000003 f-3 : 0.000017 24 H s : 0.628359 s : 0.628359 pz : 0.026706 p : 0.089756 px : 0.021127 py : 0.041922 dz2 : 0.001006 d : 0.008582 dxz : 0.000148 dyz : 0.002865 dx2y2 : 0.002465 dxy : 0.002098 25 H s : 0.661077 s : 0.661077 pz : 0.028517 p : 0.080578 px : 0.031975 py : 0.020087 dz2 : 0.000875 d : 0.008948 dxz : 0.002991 dyz : 0.000152 dx2y2 : 0.002690 dxy : 0.002241 26 C s : 3.287174 s : 3.287174 pz : 0.959206 p : 2.847897 px : 0.931034 py : 0.957656 dz2 : 0.026503 d : 0.094163 dxz : 0.012206 dyz : 0.011691 dx2y2 : 0.015059 dxy : 0.028704 f0 : 0.000657 f : 0.005688 f+1 : 0.000756 f-1 : 0.000715 f+2 : 0.000643 f-2 : 0.000740 f+3 : 0.001074 f-3 : 0.001101 27 H s : 0.876485 s : 0.876485 pz : 0.014198 p : 0.035075 px : 0.010537 py : 0.010340 dz2 : 0.000302 d : 0.001842 dxz : 0.000776 dyz : 0.000577 dx2y2 : 0.000065 dxy : 0.000121 28 H s : 0.894059 s : 0.894059 pz : 0.010513 p : 0.038046 px : 0.013097 py : 0.014436 dz2 : 0.000052 d : 0.001871 dxz : 0.000292 dyz : 0.000503 dx2y2 : 0.000927 dxy : 0.000096 29 C s : 3.223945 s : 3.223945 pz : 1.008016 p : 2.845243 px : 0.886500 py : 0.950727 dz2 : 0.013919 d : 0.099900 dxz : 0.016496 dyz : 0.026214 dx2y2 : 0.021762 dxy : 0.021509 f0 : 0.000655 f : 0.005777 f+1 : 0.000678 f-1 : 0.000594 f+2 : 0.000449 f-2 : 0.000971 f+3 : 0.001171 f-3 : 0.001259 30 H s : 0.875170 s : 0.875170 pz : 0.011694 p : 0.039014 px : 0.013162 py : 0.014158 dz2 : 0.000607 d : 0.001883 dxz : 0.000249 dyz : 0.000168 dx2y2 : 0.000456 dxy : 0.000402 31 C s : 3.240582 s : 3.240582 pz : 0.947407 p : 2.842768 px : 0.912279 py : 0.983082 dz2 : 0.029189 d : 0.099370 dxz : 0.014138 dyz : 0.011691 dx2y2 : 0.015535 dxy : 0.028816 f0 : 0.000608 f : 0.005747 f+1 : 0.000739 f-1 : 0.000902 f+2 : 0.000743 f-2 : 0.000810 f+3 : 0.001020 f-3 : 0.000927 32 H s : 0.876542 s : 0.876542 pz : 0.010577 p : 0.038935 px : 0.014492 py : 0.013866 dz2 : 0.000046 d : 0.001878 dxz : 0.000270 dyz : 0.000547 dx2y2 : 0.000876 dxy : 0.000139 33 H s : 0.876425 s : 0.876425 pz : 0.016476 p : 0.039263 px : 0.011375 py : 0.011411 dz2 : 0.000351 d : 0.001879 dxz : 0.000727 dyz : 0.000521 dx2y2 : 0.000105 dxy : 0.000175 34 C s : 3.169953 s : 3.169953 pz : 0.905742 p : 2.597148 px : 0.838899 py : 0.852507 dz2 : 0.027501 d : 0.127680 dxz : 0.018245 dyz : 0.025522 dx2y2 : 0.028905 dxy : 0.027507 f0 : 0.000885 f : 0.007755 f+1 : 0.000799 f-1 : 0.001044 f+2 : 0.000764 f-2 : 0.001236 f+3 : 0.001374 f-3 : 0.001653 35 H s : 0.918406 s : 0.918406 pz : 0.015492 p : 0.039935 px : 0.012888 py : 0.011555 dz2 : 0.000427 d : 0.002139 dxz : 0.000832 dyz : 0.000514 dx2y2 : 0.000136 dxy : 0.000230 36 H s : 0.903826 s : 0.903826 pz : 0.016266 p : 0.040862 px : 0.011794 py : 0.012802 dz2 : 0.000412 d : 0.001894 dxz : 0.000705 dyz : 0.000423 dx2y2 : 0.000130 dxy : 0.000223 37 C s : 3.000887 s : 3.000887 pz : 0.819099 p : 2.504064 px : 0.871280 py : 0.813685 dz2 : 0.037201 d : 0.172870 dxz : 0.030408 dyz : 0.036976 dx2y2 : 0.034904 dxy : 0.033382 f0 : 0.001624 f : 0.009792 f+1 : 0.001235 f-1 : 0.001528 f+2 : 0.001052 f-2 : 0.001424 f+3 : 0.001340 f-3 : 0.001588 38 C s : 3.303934 s : 3.303934 pz : 1.044848 p : 2.990512 px : 0.994416 py : 0.951248 dz2 : 0.008733 d : 0.065594 dxz : 0.004533 dyz : 0.024309 dx2y2 : 0.020400 dxy : 0.007618 f0 : 0.000440 f : 0.003757 f+1 : 0.000198 f-1 : 0.000730 f+2 : 0.000199 f-2 : 0.000553 f+3 : 0.000699 f-3 : 0.000937 39 H s : 0.872314 s : 0.872314 pz : 0.012239 p : 0.036040 px : 0.011643 py : 0.012159 dz2 : 0.000611 d : 0.001701 dxz : 0.000306 dyz : 0.000116 dx2y2 : 0.000325 dxy : 0.000343 40 H s : 0.874794 s : 0.874794 pz : 0.010034 p : 0.034020 px : 0.012994 py : 0.010992 dz2 : 0.000081 d : 0.001713 dxz : 0.000572 dyz : 0.000122 dx2y2 : 0.000279 dxy : 0.000659 41 H s : 0.874480 s : 0.874480 pz : 0.012739 p : 0.034219 px : 0.010201 py : 0.011280 dz2 : 0.000441 d : 0.001693 dxz : 0.000560 dyz : 0.000321 dx2y2 : 0.000155 dxy : 0.000217 42 C s : 3.304750 s : 3.304750 pz : 0.983742 p : 2.990412 px : 1.024053 py : 0.982618 dz2 : 0.024783 d : 0.065570 dxz : 0.004838 dyz : 0.007348 dx2y2 : 0.016416 dxy : 0.012185 f0 : 0.000574 f : 0.003760 f+1 : 0.000319 f-1 : 0.000904 f+2 : 0.000508 f-2 : 0.000431 f+3 : 0.000653 f-3 : 0.000371 43 H s : 0.874440 s : 0.874440 pz : 0.010572 p : 0.033963 px : 0.012891 py : 0.010500 dz2 : 0.000150 d : 0.001711 dxz : 0.000629 dyz : 0.000079 dx2y2 : 0.000152 dxy : 0.000701 44 H s : 0.872989 s : 0.872989 pz : 0.010409 p : 0.036249 px : 0.012257 py : 0.013582 dz2 : 0.000057 d : 0.001705 dxz : 0.000142 dyz : 0.000651 dx2y2 : 0.000613 dxy : 0.000243 45 H s : 0.874533 s : 0.874533 pz : 0.013380 p : 0.034125 px : 0.009925 py : 0.010820 dz2 : 0.000354 d : 0.001695 dxz : 0.000628 dyz : 0.000494 dx2y2 : 0.000104 dxy : 0.000115 46 C s : 3.313599 s : 3.313599 pz : 0.929488 p : 3.000148 px : 1.047393 py : 1.023267 dz2 : 0.014550 d : 0.066403 dxz : 0.014726 dyz : 0.015366 dx2y2 : 0.008611 dxy : 0.013150 f0 : 0.000866 f : 0.003706 f+1 : 0.000621 f-1 : 0.000906 f+2 : 0.000317 f-2 : 0.000447 f+3 : 0.000427 f-3 : 0.000122 47 H s : 0.870724 s : 0.870724 pz : 0.011067 p : 0.035780 px : 0.011915 py : 0.012798 dz2 : 0.000054 d : 0.001701 dxz : 0.000224 dyz : 0.000644 dx2y2 : 0.000636 dxy : 0.000142 48 H s : 0.874561 s : 0.874561 pz : 0.011158 p : 0.033902 px : 0.012586 py : 0.010157 dz2 : 0.000196 d : 0.001708 dxz : 0.000595 dyz : 0.000133 dx2y2 : 0.000206 dxy : 0.000579 49 H s : 0.871630 s : 0.871630 pz : 0.012561 p : 0.035669 px : 0.010920 py : 0.012187 dz2 : 0.000703 d : 0.001695 dxz : 0.000245 dyz : 0.000133 dx2y2 : 0.000331 dxy : 0.000282 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.003014 1 C : -0.227328 2 O : 0.108948 3 H : -0.013343 4 H : 0.041221 5 Li: 0.048644 6 O : 0.275291 7 O : 0.369875 8 H : 0.032226 9 H : 0.022960 10 B : -0.452688 11 H : -0.019637 12 H : -0.022276 13 H : -0.127309 14 H : -0.175739 15 H : -0.089749 16 H : -0.141210 17 O : 0.375320 18 H : -0.084279 19 H : -0.157810 20 O : 0.320758 21 H : -0.177082 22 H : -0.116946 23 O : 0.335921 24 H : -0.130399 25 H : -0.108476 26 C : 0.005571 27 H : 0.035245 28 H : 0.027424 29 C : -0.002123 30 H : 0.018883 31 C : 0.000612 32 H : 0.018405 33 H : 0.023435 34 C : -0.055019 35 H : 0.030326 36 H : 0.018865 37 C : -0.161534 38 C : 0.014372 39 H : 0.009245 40 H : 0.013086 41 H : 0.014750 42 C : 0.014540 43 H : 0.013065 44 H : 0.008949 45 H : 0.014602 46 C : 0.016591 47 H : 0.010954 48 H : 0.014669 49 H : 0.011208 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.690833 s : 2.690833 pz : 0.992131 p : 2.881280 px : 0.940287 py : 0.948862 dz2 : 0.063775 d : 0.390567 dxz : 0.063766 dyz : 0.086528 dx2y2 : 0.070404 dxy : 0.106094 f0 : 0.004235 f : 0.040334 f+1 : 0.005671 f-1 : 0.004646 f+2 : 0.004519 f-2 : 0.005755 f+3 : 0.008261 f-3 : 0.007247 1 C s : 2.716739 s : 2.716739 pz : 0.743071 p : 2.610778 px : 0.911614 py : 0.956093 dz2 : 0.135933 d : 0.790857 dxz : 0.144300 dyz : 0.114710 dx2y2 : 0.172728 dxy : 0.223186 f0 : 0.010891 f : 0.108955 f+1 : 0.014625 f-1 : 0.008135 f+2 : 0.017687 f-2 : 0.011399 f+3 : 0.021284 f-3 : 0.024934 2 O s : 3.319459 s : 3.319459 pz : 1.502087 p : 4.505560 px : 1.419380 py : 1.584093 dz2 : 0.006928 d : 0.061126 dxz : 0.013746 dyz : 0.003212 dx2y2 : 0.016783 dxy : 0.020458 f0 : 0.000446 f : 0.004907 f+1 : 0.000705 f-1 : 0.000126 f+2 : 0.000705 f-2 : 0.000404 f+3 : 0.001172 f-3 : 0.001348 3 H s : 0.917630 s : 0.917630 pz : 0.020033 p : 0.084175 px : 0.034172 py : 0.029970 dz2 : 0.001130 d : 0.011538 dxz : 0.001980 dyz : 0.001349 dx2y2 : 0.003740 dxy : 0.003339 4 H s : 0.748041 s : 0.748041 pz : 0.107153 p : 0.188866 px : 0.033022 py : 0.048690 dz2 : 0.008095 d : 0.021872 dxz : 0.004510 dyz : 0.007102 dx2y2 : 0.000939 dxy : 0.001227 5 Lis : 2.137688 s : 2.137688 pz : 0.087494 p : 0.402628 px : 0.150910 py : 0.164225 dz2 : 0.054704 d : 0.411041 dxz : 0.068193 dyz : 0.067511 dx2y2 : 0.103800 dxy : 0.116832 6 O s : 3.225952 s : 3.225952 pz : 1.328275 p : 4.464036 px : 1.536139 py : 1.599622 dz2 : 0.012340 d : 0.031979 dxz : 0.009040 dyz : 0.004252 dx2y2 : 0.000517 dxy : 0.005831 f0 : 0.000728 f : 0.002741 f+1 : 0.000823 f-1 : 0.000160 f+2 : 0.000121 f-2 : 0.000578 f+3 : 0.000183 f-3 : 0.000148 7 O s : 3.167969 s : 3.167969 pz : 1.589961 p : 4.426992 px : 1.367494 py : 1.469536 dz2 : 0.002247 d : 0.032404 dxz : 0.005891 dyz : 0.003934 dx2y2 : 0.012815 dxy : 0.007517 f0 : 0.000359 f : 0.002761 f+1 : 0.000402 f-1 : 0.000103 f+2 : 0.000329 f-2 : 0.000141 f+3 : 0.000762 f-3 : 0.000665 8 H s : 0.788320 s : 0.788320 pz : 0.064295 p : 0.149330 px : 0.038876 py : 0.046159 dz2 : 0.009373 d : 0.030123 dxz : 0.007612 dyz : 0.008835 dx2y2 : 0.001907 dxy : 0.002397 9 H s : 0.796966 s : 0.796966 pz : 0.051101 p : 0.149759 px : 0.044748 py : 0.053910 dz2 : 0.007142 d : 0.030316 dxz : 0.004678 dyz : 0.006814 dx2y2 : 0.005944 dxy : 0.005737 10 B s : 2.682414 s : 2.682414 pz : 0.645237 p : 2.462002 px : 0.902047 py : 0.914718 dz2 : 0.061840 d : 0.271368 dxz : 0.043802 dyz : 0.045245 dx2y2 : 0.041583 dxy : 0.078898 f0 : 0.008117 f : 0.036904 f+1 : 0.005839 f-1 : 0.004332 f+2 : 0.005092 f-2 : 0.003677 f+3 : 0.002911 f-3 : 0.006936 11 H s : 0.921323 s : 0.921323 pz : 0.024401 p : 0.086913 px : 0.032850 py : 0.029662 dz2 : 0.001711 d : 0.011401 dxz : 0.002626 dyz : 0.001194 dx2y2 : 0.002770 dxy : 0.003100 12 H s : 0.928484 s : 0.928484 pz : 0.022463 p : 0.082366 px : 0.025980 py : 0.033923 dz2 : 0.001637 d : 0.011427 dxz : 0.000812 dyz : 0.003069 dx2y2 : 0.002516 dxy : 0.003394 13 H s : 0.684884 s : 0.684884 pz : 0.141680 p : 0.347489 px : 0.105098 py : 0.100711 dz2 : 0.028197 d : 0.094936 dxz : 0.030604 dyz : 0.030321 dx2y2 : 0.002827 dxy : 0.002987 14 H s : 0.649933 s : 0.649933 pz : 0.113009 p : 0.439103 px : 0.154099 py : 0.171996 dz2 : 0.016036 d : 0.086702 dxz : 0.015642 dyz : 0.013704 dx2y2 : 0.022604 dxy : 0.018718 15 H s : 0.659457 s : 0.659457 pz : 0.108042 p : 0.335142 px : 0.139625 py : 0.087475 dz2 : 0.013998 d : 0.095150 dxz : 0.027984 dyz : 0.005024 dx2y2 : 0.021291 dxy : 0.026853 16 H s : 0.646844 s : 0.646844 pz : 0.104767 p : 0.404788 px : 0.101085 py : 0.198935 dz2 : 0.012692 d : 0.089578 dxz : 0.006407 dyz : 0.024144 dx2y2 : 0.025324 dxy : 0.021010 17 O s : 3.161559 s : 3.161559 pz : 1.537489 p : 4.428727 px : 1.350183 py : 1.541055 dz2 : 0.004426 d : 0.031654 dxz : 0.010410 dyz : 0.001009 dx2y2 : 0.003700 dxy : 0.012108 f0 : 0.000043 f : 0.002739 f+1 : 0.000505 f-1 : 0.000352 f+2 : 0.000315 f-2 : 0.000750 f+3 : 0.000396 f-3 : 0.000379 18 H s : 0.654475 s : 0.654475 pz : 0.133086 p : 0.334234 px : 0.104569 py : 0.096579 dz2 : 0.027176 d : 0.095570 dxz : 0.021080 dyz : 0.015297 dx2y2 : 0.013882 dxy : 0.018135 19 H s : 0.650314 s : 0.650314 pz : 0.086557 p : 0.418916 px : 0.167276 py : 0.165084 dz2 : 0.007625 d : 0.088580 dxz : 0.017205 dyz : 0.011939 dx2y2 : 0.028408 dxy : 0.023404 20 O s : 3.209861 s : 3.209861 pz : 1.293578 p : 4.434767 px : 1.487937 py : 1.653252 dz2 : 0.006709 d : 0.031757 dxz : 0.020516 dyz : 0.001070 dx2y2 : 0.001627 dxy : 0.001835 f0 : 0.000157 f : 0.002857 f+1 : 0.001149 f-1 : 0.000276 f+2 : 0.000947 f-2 : 0.000108 f+3 : 0.000061 f-3 : 0.000159 21 H s : 0.669188 s : 0.669188 pz : 0.182381 p : 0.418975 px : 0.128614 py : 0.107979 dz2 : 0.023607 d : 0.088919 dxz : 0.025799 dyz : 0.022774 dx2y2 : 0.007598 dxy : 0.009141 22 H s : 0.678318 s : 0.678318 pz : 0.103721 p : 0.343731 px : 0.132074 py : 0.107936 dz2 : 0.023564 d : 0.094898 dxz : 0.024223 dyz : 0.019631 dx2y2 : 0.012203 dxy : 0.015277 23 O s : 3.206903 s : 3.206903 pz : 1.615387 p : 4.421470 px : 1.399155 py : 1.406928 dz2 : 0.005041 d : 0.032705 dxz : 0.000813 dyz : 0.001967 dx2y2 : 0.021165 dxy : 0.003719 f0 : 0.000320 f : 0.003002 f+1 : 0.000307 f-1 : 0.000242 f+2 : 0.000272 f-2 : 0.000094 f+3 : 0.000867 f-3 : 0.000901 24 H s : 0.669490 s : 0.669490 pz : 0.108442 p : 0.369813 px : 0.072926 py : 0.188445 dz2 : 0.009869 d : 0.091096 dxz : 0.001718 dyz : 0.031126 dx2y2 : 0.023890 dxy : 0.024493 25 H s : 0.673068 s : 0.673068 pz : 0.106244 p : 0.340879 px : 0.160178 py : 0.074457 dz2 : 0.007602 d : 0.094529 dxz : 0.032879 dyz : 0.001556 dx2y2 : 0.026599 dxy : 0.025892 26 C s : 2.687198 s : 2.687198 pz : 0.966627 p : 2.874955 px : 0.947404 py : 0.960924 dz2 : 0.095995 d : 0.391769 dxz : 0.054824 dyz : 0.057797 dx2y2 : 0.067474 dxy : 0.115680 f0 : 0.004481 f : 0.040506 f+1 : 0.005547 f-1 : 0.004987 f+2 : 0.006671 f-2 : 0.005391 f+3 : 0.007047 f-3 : 0.006383 27 H s : 0.785001 s : 0.785001 pz : 0.068706 p : 0.149591 px : 0.038737 py : 0.042148 dz2 : 0.010659 d : 0.030163 dxz : 0.008635 dyz : 0.008878 dx2y2 : 0.000732 dxy : 0.001259 28 H s : 0.788617 s : 0.788617 pz : 0.040245 p : 0.153487 px : 0.052990 py : 0.060252 dz2 : 0.002724 d : 0.030471 dxz : 0.003746 dyz : 0.006084 dx2y2 : 0.009729 dxy : 0.008189 29 C s : 2.681373 s : 2.681373 pz : 0.994705 p : 2.880567 px : 0.926978 py : 0.958884 dz2 : 0.065387 d : 0.398903 dxz : 0.061662 dyz : 0.093019 dx2y2 : 0.082710 dxy : 0.096123 f0 : 0.004727 f : 0.041281 f+1 : 0.005494 f-1 : 0.004426 f+2 : 0.005028 f-2 : 0.006429 f+3 : 0.007489 f-3 : 0.007688 30 H s : 0.795633 s : 0.795633 pz : 0.051546 p : 0.154960 px : 0.046909 py : 0.056505 dz2 : 0.007247 d : 0.030523 dxz : 0.004125 dyz : 0.006953 dx2y2 : 0.006179 dxy : 0.006019 31 C s : 2.682596 s : 2.682596 pz : 0.974529 p : 2.878291 px : 0.938005 py : 0.965757 dz2 : 0.102533 d : 0.397385 dxz : 0.058607 dyz : 0.061585 dx2y2 : 0.067024 dxy : 0.107637 f0 : 0.004310 f : 0.041116 f+1 : 0.005978 f-1 : 0.006322 f+2 : 0.006717 f-2 : 0.004845 f+3 : 0.007024 f-3 : 0.005920 32 H s : 0.796220 s : 0.796220 pz : 0.041934 p : 0.154867 px : 0.053986 py : 0.058947 dz2 : 0.002595 d : 0.030508 dxz : 0.003458 dyz : 0.006665 dx2y2 : 0.009656 dxy : 0.008134 33 H s : 0.792217 s : 0.792217 pz : 0.068213 p : 0.153933 px : 0.041500 py : 0.044219 dz2 : 0.010677 d : 0.030416 dxz : 0.008363 dyz : 0.008601 dx2y2 : 0.001110 dxy : 0.001664 34 C s : 2.680422 s : 2.680422 pz : 0.969739 p : 2.830831 px : 0.920677 py : 0.940415 dz2 : 0.102233 d : 0.493416 dxz : 0.070563 dyz : 0.095738 dx2y2 : 0.104150 dxy : 0.120732 f0 : 0.005924 f : 0.050350 f+1 : 0.005927 f-1 : 0.006606 f+2 : 0.006517 f-2 : 0.007319 f+3 : 0.007790 f-3 : 0.010268 35 H s : 0.787598 s : 0.787598 pz : 0.069324 p : 0.151062 px : 0.036839 py : 0.044899 dz2 : 0.010409 d : 0.031015 dxz : 0.008290 dyz : 0.009106 dx2y2 : 0.001310 dxy : 0.001900 36 H s : 0.795009 s : 0.795009 pz : 0.068267 p : 0.155550 px : 0.041413 py : 0.045871 dz2 : 0.009671 d : 0.030576 dxz : 0.008023 dyz : 0.009274 dx2y2 : 0.001563 dxy : 0.002045 37 C s : 2.684850 s : 2.684850 pz : 0.950797 p : 2.836939 px : 0.938290 py : 0.947852 dz2 : 0.123225 d : 0.577433 dxz : 0.100751 dyz : 0.122301 dx2y2 : 0.110010 dxy : 0.121146 f0 : 0.009785 f : 0.062312 f+1 : 0.009125 f-1 : 0.007910 f+2 : 0.008191 f-2 : 0.009705 f+3 : 0.007592 f-3 : 0.010005 38 C s : 2.700013 s : 2.700013 pz : 1.010464 p : 2.957182 px : 0.982046 py : 0.964672 dz2 : 0.049781 d : 0.298288 dxz : 0.018833 dyz : 0.096534 dx2y2 : 0.079432 dxy : 0.053708 f0 : 0.002849 f : 0.030146 f+1 : 0.003679 f-1 : 0.004917 f+2 : 0.003579 f-2 : 0.004144 f+3 : 0.005042 f-3 : 0.005937 39 H s : 0.809020 s : 0.809020 pz : 0.055338 p : 0.151914 px : 0.044290 py : 0.052285 dz2 : 0.008402 d : 0.029821 dxz : 0.004607 dyz : 0.007538 dx2y2 : 0.004559 dxy : 0.004716 40 H s : 0.808958 s : 0.808958 pz : 0.041451 p : 0.148283 px : 0.066034 py : 0.040798 dz2 : 0.002960 d : 0.029673 dxz : 0.008487 dyz : 0.001276 dx2y2 : 0.008314 dxy : 0.008637 41 H s : 0.808147 s : 0.808147 pz : 0.062507 p : 0.147629 px : 0.039432 py : 0.045690 dz2 : 0.009306 d : 0.029473 dxz : 0.007227 dyz : 0.008724 dx2y2 : 0.001932 dxy : 0.002284 42 C s : 2.700070 s : 2.700070 pz : 0.978903 p : 2.957027 px : 0.997766 py : 0.980358 dz2 : 0.095470 d : 0.298222 dxz : 0.025032 dyz : 0.050398 dx2y2 : 0.069329 dxy : 0.057994 f0 : 0.003798 f : 0.030141 f+1 : 0.003534 f-1 : 0.005923 f+2 : 0.004779 f-2 : 0.004229 f+3 : 0.005283 f-3 : 0.002596 43 H s : 0.808962 s : 0.808962 pz : 0.040458 p : 0.148303 px : 0.067062 py : 0.040783 dz2 : 0.003489 d : 0.029669 dxz : 0.008433 dyz : 0.000865 dx2y2 : 0.007412 dxy : 0.009471 44 H s : 0.809100 s : 0.809100 pz : 0.039714 p : 0.152135 px : 0.049872 py : 0.062549 dz2 : 0.002699 d : 0.029816 dxz : 0.001992 dyz : 0.007596 dx2y2 : 0.009712 dxy : 0.007819 45 H s : 0.808236 s : 0.808236 pz : 0.065022 p : 0.147688 px : 0.040075 py : 0.042592 dz2 : 0.010282 d : 0.029474 dxz : 0.008207 dyz : 0.008306 dx2y2 : 0.001287 dxy : 0.001391 46 C s : 2.698584 s : 2.698584 pz : 0.950768 p : 2.957997 px : 1.009126 py : 0.998103 dz2 : 0.074345 d : 0.296721 dxz : 0.051150 dyz : 0.074925 dx2y2 : 0.040225 dxy : 0.056075 f0 : 0.005258 f : 0.030108 f+1 : 0.005366 f-1 : 0.005713 f+2 : 0.004017 f-2 : 0.004055 f+3 : 0.004239 f-3 : 0.001460 47 H s : 0.808158 s : 0.808158 pz : 0.039347 p : 0.151229 px : 0.050947 py : 0.060934 dz2 : 0.002658 d : 0.029659 dxz : 0.002573 dyz : 0.006998 dx2y2 : 0.009733 dxy : 0.007697 48 H s : 0.807282 s : 0.807282 pz : 0.040985 p : 0.148465 px : 0.065225 py : 0.042255 dz2 : 0.003293 d : 0.029583 dxz : 0.008744 dyz : 0.001239 dx2y2 : 0.007139 dxy : 0.009169 49 H s : 0.808104 s : 0.808104 pz : 0.053545 p : 0.151041 px : 0.045509 py : 0.051987 dz2 : 0.008033 d : 0.029648 dxz : 0.004984 dyz : 0.006998 dx2y2 : 0.004922 dxy : 0.004712 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2341 6.0000 -0.2341 3.9261 3.9261 -0.0000 1 C 5.3408 6.0000 0.6592 3.4907 3.4907 -0.0000 2 O 8.7213 8.0000 -0.7213 1.7162 1.7162 -0.0000 3 H 1.0111 1.0000 -0.0111 0.9993 0.9993 0.0000 4 H 1.1751 1.0000 -0.1751 0.9421 0.9421 0.0000 5 Li 2.2845 3.0000 0.7155 0.5549 0.5549 0.0000 6 O 8.5129 8.0000 -0.5129 2.0114 2.0114 -0.0000 7 O 8.4910 8.0000 -0.4910 1.9985 1.9985 -0.0000 8 H 0.9198 1.0000 0.0802 1.0096 1.0096 -0.0000 9 H 0.9266 1.0000 0.0734 1.0260 1.0260 -0.0000 10 B 5.4358 5.0000 -0.4358 3.7915 3.7915 0.0000 11 H 1.0277 1.0000 -0.0277 0.9967 0.9967 0.0000 12 H 1.0226 1.0000 -0.0226 0.9987 0.9987 0.0000 13 H 0.7629 1.0000 0.2371 1.0183 1.0183 0.0000 14 H 0.7270 1.0000 0.2730 1.0590 1.0590 -0.0000 15 H 0.7559 1.0000 0.2441 0.9964 0.9964 0.0000 16 H 0.7443 1.0000 0.2557 1.0401 1.0401 -0.0000 17 O 8.5140 8.0000 -0.5140 1.9841 1.9841 -0.0000 18 H 0.7474 1.0000 0.2526 0.9897 0.9897 -0.0000 19 H 0.7322 1.0000 0.2678 1.0416 1.0416 -0.0000 20 O 8.4853 8.0000 -0.4853 2.0450 2.0450 -0.0000 21 H 0.7369 1.0000 0.2631 1.0519 1.0519 -0.0000 22 H 0.7548 1.0000 0.2452 1.0068 1.0068 -0.0000 23 O 8.4629 8.0000 -0.4629 2.0653 2.0653 -0.0000 24 H 0.7267 1.0000 0.2733 1.0053 1.0053 0.0000 25 H 0.7506 1.0000 0.2494 1.0047 1.0047 -0.0000 26 C 6.2349 6.0000 -0.2349 3.9657 3.9657 -0.0000 27 H 0.9134 1.0000 0.0866 1.0083 1.0083 -0.0000 28 H 0.9340 1.0000 0.0660 1.0393 1.0393 -0.0000 29 C 6.1749 6.0000 -0.1749 3.8748 3.8748 0.0000 30 H 0.9161 1.0000 0.0839 1.0015 1.0015 0.0000 31 C 6.1885 6.0000 -0.1885 3.8831 3.8831 0.0000 32 H 0.9174 1.0000 0.0826 0.9999 0.9999 0.0000 33 H 0.9176 1.0000 0.0824 1.0032 1.0032 0.0000 34 C 5.9025 6.0000 0.0975 3.8129 3.8129 -0.0000 35 H 0.9605 1.0000 0.0395 1.0181 1.0181 -0.0000 36 H 0.9466 1.0000 0.0534 1.0307 1.0307 0.0000 37 C 5.6876 6.0000 0.3124 3.5610 3.5610 -0.0000 38 C 6.3638 6.0000 -0.3638 3.8774 3.8774 -0.0000 39 H 0.9101 1.0000 0.0899 0.9987 0.9987 0.0000 40 H 0.9105 1.0000 0.0895 1.0028 1.0028 0.0000 41 H 0.9104 1.0000 0.0896 1.0020 1.0020 -0.0000 42 C 6.3645 6.0000 -0.3645 3.8766 3.8766 -0.0000 43 H 0.9101 1.0000 0.0899 1.0026 1.0026 0.0000 44 H 0.9109 1.0000 0.0891 0.9993 0.9993 0.0000 45 H 0.9104 1.0000 0.0896 1.0020 1.0020 -0.0000 46 C 6.3839 6.0000 -0.3839 3.9128 3.9128 -0.0000 47 H 0.9082 1.0000 0.0918 1.0011 1.0011 -0.0000 48 H 0.9102 1.0000 0.0898 1.0014 1.0014 0.0000 49 H 0.9090 1.0000 0.0910 0.9997 0.9997 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9258 B( 0-C , 8-H ) : 0.9756 B( 0-C , 9-H ) : 1.0035 B( 0-C , 31-C ) : 0.9149 B( 1-C , 2-O ) : 1.1993 B( 1-C , 4-H ) : 0.3415 B( 1-C , 10-B ) : 0.1076 B( 1-C , 26-C ) : 0.9229 B( 2-O , 5-Li) : 0.1999 B( 2-O , 14-H ) : 0.1719 B( 3-H , 10-B ) : 0.9887 B( 4-H , 10-B ) : 0.5404 B( 5-Li, 7-O ) : 0.1612 B( 5-Li, 17-O ) : 0.1368 B( 6-O , 13-H ) : 0.9917 B( 6-O , 14-H ) : 0.8639 B( 6-O , 16-H ) : 0.1427 B( 7-O , 15-H ) : 0.9719 B( 7-O , 16-H ) : 0.8753 B( 10-B , 11-H ) : 0.9534 B( 10-B , 12-H ) : 0.9807 B( 17-O , 18-H ) : 0.9655 B( 17-O , 19-H ) : 0.8764 B( 19-H , 20-O ) : 0.1431 B( 20-O , 21-H ) : 0.8990 B( 20-O , 22-H ) : 0.9840 B( 21-H , 23-O ) : 0.1302 B( 23-O , 24-H ) : 0.9262 B( 23-O , 25-H ) : 0.9804 B( 26-C , 27-H ) : 0.9738 B( 26-C , 28-H ) : 0.9995 B( 26-C , 29-C ) : 0.9084 B( 29-C , 30-H ) : 0.9913 B( 29-C , 34-C ) : 0.9396 B( 29-C , 36-H ) : 0.9999 B( 31-C , 32-H ) : 0.9915 B( 31-C , 33-H ) : 1.0019 B( 31-C , 34-C ) : 0.9323 B( 34-C , 35-H ) : 0.9960 B( 34-C , 37-C ) : 0.9250 B( 37-C , 38-C ) : 0.8911 B( 37-C , 42-C ) : 0.8890 B( 37-C , 46-C ) : 0.9026 B( 38-C , 39-H ) : 0.9896 B( 38-C , 40-H ) : 0.9948 B( 38-C , 41-H ) : 0.9886 B( 42-C , 43-H ) : 0.9944 B( 42-C , 44-H ) : 0.9899 B( 42-C , 45-H ) : 0.9882 B( 46-C , 47-H ) : 0.9911 B( 46-C , 48-H ) : 0.9922 B( 46-C , 49-H ) : 0.9897 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 55 sec Total time .... 55.217 sec Sum of individual times .... 51.971 sec ( 94.1%) SCF preparation .... 11.372 sec ( 20.6%) Fock matrix formation .... 28.078 sec ( 50.9%) Startup .... 0.384 sec ( 1.4% of F) Split-RI-J .... 3.940 sec ( 14.0% of F) Chain of spheres X .... 16.331 sec ( 58.2% of F) XC integration .... 2.633 sec ( 9.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.323 sec ( 12.3% of XC) Density eval. .... 0.623 sec ( 23.7% of XC) XC-Functional eval. .... 0.022 sec ( 0.8% of XC) XC-Potential eval. .... 0.375 sec ( 14.3% of XC) CPCM terms .... 3.763 sec ( 13.4% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.291 sec ( 2.3%) Total Energy calculation .... 1.170 sec ( 2.1%) Population analysis .... 0.604 sec ( 1.1%) Orbital Transformation .... 1.159 sec ( 2.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.665 sec ( 8.4%) SOSCF solution .... 3.632 sec ( 6.6%) Finished LeanSCF after 55.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 152.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- Gaussian's B3LYP functional is recognized, using regular B3LYP params Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.077023660 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -884.682562759726 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... ax-H.gbw Number of atoms ... 50 Number of basis functions ... 994 Max core memory ... 7000 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 ... 0.151707 -0.013371 -0.044573 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 : -884.6055390998728853 Eh Basis : AO X Y Z Electronic contribution: 22.089145634 -1.126722943 -8.413185342 Nuclear contribution : -22.452651067 1.978880377 6.596873200 ----------------------------------------- Total Dipole Moment : -0.363505433 0.852157433 -1.816312142 ----------------------------------------- Magnitude (a.u.) : 2.038945386 Magnitude (Debye) : 5.182587305 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.015109 0.006901 0.005546 Rotational constants in MHz : 452.947539 206.876780 166.267831 Dipole components along the rotational axes: x,y,z [a.u.] : 0.353557 0.837221 -1.825200 x,y,z [Debye]: 0.898670 2.128047 -4.639291 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 93.5 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 ax-H.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. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 4. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 5. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 6. Garcia-Rates, M.; Neese, F. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme J. Comput. Chem. 2020 41 , 922-939 doi.org/10.1002/jcc.26139 7. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 8. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 9. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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 ... 108.710 sec (= 1.812 min) Startup calculation ... 21.523 sec (= 0.359 min) 19.8 % SCF iterations ... 73.545 sec (= 1.226 min) 67.7 % Property calculations ... 13.642 sec (= 0.227 min) 12.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 2 seconds 534 msec ORCA terminated with exit code 0.