Job execution start: Sun 19 Oct 08:35:53 BST 2025 PBS Job ID is: 1061623.pbs-7 with array index -1 PBS Job name is: eq-H The output file name is: /rds/general/user/rzepa/home/hydride/eq-H.out Original temporary directory is: /var/tmp/pbs.1061623.pbs-7 Temporary directory is: /dev/shm/1061623-eq-H Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1061623-eq-H-jmeG 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 4.6M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 4.6M 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 6.5G 857G 1% /var /dev/sda2 1014M 248M 767M 25% /boot /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) 4125360 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) 4125360 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : AMD EPYC 7742 64-Core Processor ml 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/0.06964400 File not found: /rds/general/user/rzepa/home/hydride/0.06964400 Checking file: /rds/general/user/rzepa/home/hydride/0.86066900 File not found: /rds/general/user/rzepa/home/hydride/0.86066900 Checking file: /rds/general/user/rzepa/home/hydride/0.24587900 File not found: /rds/general/user/rzepa/home/hydride/0.24587900 Checking file: /rds/general/user/rzepa/home/hydride/0.46459500 File not found: /rds/general/user/rzepa/home/hydride/0.46459500 Checking file: /rds/general/user/rzepa/home/hydride/-0.56141800 File not found: /rds/general/user/rzepa/home/hydride/-0.56141800 Checking file: /rds/general/user/rzepa/home/hydride/0.61231200 File not found: /rds/general/user/rzepa/home/hydride/0.61231200 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/rds/general/user/rzepa/home/hydride/-0.24949600 Checking file: /rds/general/user/rzepa/home/hydride/-2.37241300 File not found: /rds/general/user/rzepa/home/hydride/-2.37241300 Input file: eq-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 0.06964400 0.86066900 0.24587900 C 0.46459500 -0.56141800 0.61231200 O 0.98002100 -1.29218600 -0.32296000 H 3.29813700 0.25407900 1.54483500 H 1.42355800 -0.30479800 1.53109600 Li 2.24866200 -0.81863300 -1.64779700 O 2.38030200 -3.35341200 0.57389200 O 3.62535700 -2.23657500 -1.57266800 H -0.03222700 1.46336300 1.15023200 H 0.84489000 1.31149800 -0.37039700 B 2.46872500 -0.16599600 2.31576900 H 2.08096000 0.61516300 3.15360200 H 2.66722000 -1.28452500 2.72346800 H 2.76351700 -3.01614400 1.39133600 H 1.73340600 -2.64773600 0.30158500 H 3.84629800 -2.82717300 -2.29743300 H 3.34780900 -2.80316900 -0.81850600 O 3.26447600 0.78784400 -1.89908600 H 4.21746800 0.67844300 -1.84090900 H 3.06858500 1.69671500 -1.57372400 O 2.73169200 3.26880200 -0.96349900 H 2.67675700 3.22777700 0.01675800 H 1.89122600 3.62987800 -1.26102500 O 2.73372300 3.05122800 1.76716200 H 2.69644700 2.11292600 2.01469700 H 1.99299000 3.46307300 2.22365200 C -0.57597700 -1.21898600 1.50641500 H -0.68462600 -0.64869600 2.43022900 H -0.25156100 -2.22657600 1.76553500 C -1.91423400 -1.25253500 0.75452500 H -2.65799500 -1.72590200 1.39340200 C -1.26878100 0.81963900 -0.50408900 H -1.54612000 1.83854800 -0.76876100 H -1.13078700 0.27346700 -1.43956900 C -2.37139300 0.15366400 0.33418700 H -2.47026700 0.74479600 1.25373400 H -1.80308200 -1.88483800 -0.12849800 C -3.77776400 0.18285100 -0.33624500 C -4.17404500 1.63455800 -0.64857200 H -3.54980600 2.07176600 -1.42678000 H -5.20752400 1.67476300 -0.99662200 H -4.09495500 2.26216100 0.24180400 C -4.82492900 -0.38533800 0.63455000 H -5.82698900 -0.26357000 0.21992500 H -4.67607600 -1.44770200 0.82317700 H -4.79267100 0.13680300 1.59327000 C -3.81565000 -0.63063500 -1.63753200 H -3.58994600 -1.68261800 -1.46275000 H -4.81131600 -0.57683700 -2.08171500 H -3.10629900 -0.24949600 -2.37241300 * 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 08:36:06 2025 * Host name: cx3-12-27 * Process ID: 2072728 * Working dir.: /var/tmp/pbs.1061623.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 = eq-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 0.06964400 0.86066900 0.24587900 | 14> C 0.46459500 -0.56141800 0.61231200 | 15> O 0.98002100 -1.29218600 -0.32296000 | 16> H 3.29813700 0.25407900 1.54483500 | 17> H 1.42355800 -0.30479800 1.53109600 | 18> Li 2.24866200 -0.81863300 -1.64779700 | 19> O 2.38030200 -3.35341200 0.57389200 | 20> O 3.62535700 -2.23657500 -1.57266800 | 21> H -0.03222700 1.46336300 1.15023200 | 22> H 0.84489000 1.31149800 -0.37039700 | 23> B 2.46872500 -0.16599600 2.31576900 | 24> H 2.08096000 0.61516300 3.15360200 | 25> H 2.66722000 -1.28452500 2.72346800 | 26> H 2.76351700 -3.01614400 1.39133600 | 27> H 1.73340600 -2.64773600 0.30158500 | 28> H 3.84629800 -2.82717300 -2.29743300 | 29> H 3.34780900 -2.80316900 -0.81850600 | 30> O 3.26447600 0.78784400 -1.89908600 | 31> H 4.21746800 0.67844300 -1.84090900 | 32> H 3.06858500 1.69671500 -1.57372400 | 33> O 2.73169200 3.26880200 -0.96349900 | 34> H 2.67675700 3.22777700 0.01675800 | 35> H 1.89122600 3.62987800 -1.26102500 | 36> O 2.73372300 3.05122800 1.76716200 | 37> H 2.69644700 2.11292600 2.01469700 | 38> H 1.99299000 3.46307300 2.22365200 | 39> C -0.57597700 -1.21898600 1.50641500 | 40> H -0.68462600 -0.64869600 2.43022900 | 41> H -0.25156100 -2.22657600 1.76553500 | 42> C -1.91423400 -1.25253500 0.75452500 | 43> H -2.65799500 -1.72590200 1.39340200 | 44> C -1.26878100 0.81963900 -0.50408900 | 45> H -1.54612000 1.83854800 -0.76876100 | 46> H -1.13078700 0.27346700 -1.43956900 | 47> C -2.37139300 0.15366400 0.33418700 | 48> H -2.47026700 0.74479600 1.25373400 | 49> H -1.80308200 -1.88483800 -0.12849800 | 50> C -3.77776400 0.18285100 -0.33624500 | 51> C -4.17404500 1.63455800 -0.64857200 | 52> H -3.54980600 2.07176600 -1.42678000 | 53> H -5.20752400 1.67476300 -0.99662200 | 54> H -4.09495500 2.26216100 0.24180400 | 55> C -4.82492900 -0.38533800 0.63455000 | 56> H -5.82698900 -0.26357000 0.21992500 | 57> H -4.67607600 -1.44770200 0.82317700 | 58> H -4.79267100 0.13680300 1.59327000 | 59> C -3.81565000 -0.63063500 -1.63753200 | 60> H -3.58994600 -1.68261800 -1.46275000 | 61> H -4.81131600 -0.57683700 -2.08171500 | 62> H -3.10629900 -0.24949600 -2.37241300 | 63> * | 64> | 65> | 66> | 67> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.069644 0.860669 0.245879 C 0.464595 -0.561418 0.612312 O 0.980021 -1.292186 -0.322960 H 3.298137 0.254079 1.544835 H 1.423558 -0.304798 1.531096 Li 2.248662 -0.818633 -1.647797 O 2.380302 -3.353412 0.573892 O 3.625357 -2.236575 -1.572668 H -0.032227 1.463363 1.150232 H 0.844890 1.311498 -0.370397 B 2.468725 -0.165996 2.315769 H 2.080960 0.615163 3.153602 H 2.667220 -1.284525 2.723468 H 2.763517 -3.016144 1.391336 H 1.733406 -2.647736 0.301585 H 3.846298 -2.827173 -2.297433 H 3.347809 -2.803169 -0.818506 O 3.264476 0.787844 -1.899086 H 4.217468 0.678443 -1.840909 H 3.068585 1.696715 -1.573724 O 2.731692 3.268802 -0.963499 H 2.676757 3.227777 0.016758 H 1.891226 3.629878 -1.261025 O 2.733723 3.051228 1.767162 H 2.696447 2.112926 2.014697 H 1.992990 3.463073 2.223652 C -0.575977 -1.218986 1.506415 H -0.684626 -0.648696 2.430229 H -0.251561 -2.226576 1.765535 C -1.914234 -1.252535 0.754525 H -2.657995 -1.725902 1.393402 C -1.268781 0.819639 -0.504089 H -1.546120 1.838548 -0.768761 H -1.130787 0.273467 -1.439569 C -2.371393 0.153664 0.334187 H -2.470267 0.744796 1.253734 H -1.803082 -1.884838 -0.128498 C -3.777764 0.182851 -0.336245 C -4.174045 1.634558 -0.648572 H -3.549806 2.071766 -1.426780 H -5.207524 1.674763 -0.996622 H -4.094955 2.262161 0.241804 C -4.824929 -0.385338 0.634550 H -5.826989 -0.263570 0.219925 H -4.676076 -1.447702 0.823177 H -4.792671 0.136803 1.593270 C -3.815650 -0.630635 -1.637532 H -3.589946 -1.682618 -1.462750 H -4.811316 -0.576837 -2.081715 H -3.106299 -0.249496 -2.372413 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 0.131608 1.626429 0.464644 1 C 6.0000 0 12.011 0.877957 -1.060926 1.157102 2 O 8.0000 0 15.999 1.851971 -2.441878 -0.610306 3 H 1.0000 0 1.008 6.232576 0.480140 2.919315 4 H 1.0000 0 1.008 2.690135 -0.575985 2.893352 5 Li 3.0000 0 6.941 4.249355 -1.546992 -3.113885 6 O 8.0000 0 15.999 4.498119 -6.337030 1.084499 7 O 8.0000 0 15.999 6.850932 -4.226514 -2.971912 8 H 1.0000 0 1.008 -0.060900 2.765355 2.173623 9 H 1.0000 0 1.008 1.596611 2.478372 -0.699949 10 B 5.0000 0 10.810 4.665214 -0.313687 4.376169 11 H 1.0000 0 1.008 3.932444 1.162490 5.959444 12 H 1.0000 0 1.008 5.040315 -2.427400 5.146609 13 H 1.0000 0 1.008 5.222290 -5.699686 2.629244 14 H 1.0000 0 1.008 3.275663 -5.003496 0.569913 15 H 1.0000 0 1.008 7.268450 -5.342583 -4.341519 16 H 1.0000 0 1.008 6.326442 -5.297222 -1.546752 17 O 8.0000 0 15.999 6.168966 1.488809 -3.588752 18 H 1.0000 0 1.008 7.969859 1.282071 -3.478814 19 H 1.0000 0 1.008 5.798785 3.206327 -2.973907 20 O 8.0000 0 15.999 5.162150 6.177141 -1.820749 21 H 1.0000 0 1.008 5.058338 6.099615 0.031668 22 H 1.0000 0 1.008 3.573899 6.859475 -2.382992 23 O 8.0000 0 15.999 5.165988 5.765985 3.339452 24 H 1.0000 0 1.008 5.095546 3.992851 3.807226 25 H 1.0000 0 1.008 3.766205 6.544260 4.202093 26 C 6.0000 0 12.011 -1.088439 -2.303550 2.846712 27 H 1.0000 0 1.008 -1.293756 -1.225858 4.592467 28 H 1.0000 0 1.008 -0.475381 -4.207619 3.336378 29 C 6.0000 0 12.011 -3.617378 -2.366948 1.425846 30 H 1.0000 0 1.008 -5.022883 -3.261482 2.633148 31 C 6.0000 0 12.011 -2.397649 1.548893 -0.952590 32 H 1.0000 0 1.008 -2.921743 3.474352 -1.452748 33 H 1.0000 0 1.008 -2.136878 0.516778 -2.720391 34 C 6.0000 0 12.011 -4.481283 0.290383 0.631522 35 H 1.0000 0 1.008 -4.668128 1.407460 2.369214 36 H 1.0000 0 1.008 -3.407331 -3.561828 -0.242826 37 C 6.0000 0 12.011 -7.138939 0.345538 -0.635411 38 C 6.0000 0 12.011 -7.887802 3.088867 -1.225623 39 H 1.0000 0 1.008 -6.708161 3.915070 -2.696223 40 H 1.0000 0 1.008 -9.840794 3.164843 -1.883343 41 H 1.0000 0 1.008 -7.738343 4.274865 0.456943 42 C 6.0000 0 12.011 -9.117794 -0.728183 1.199126 43 H 1.0000 0 1.008 -11.011413 -0.498075 0.415598 44 H 1.0000 0 1.008 -8.836503 -2.735760 1.555579 45 H 1.0000 0 1.008 -9.056836 0.258520 3.010844 46 C 6.0000 0 12.011 -7.210534 -1.191727 -3.094487 47 H 1.0000 0 1.008 -6.784015 -3.179687 -2.764197 48 H 1.0000 0 1.008 -9.092070 -1.090064 -3.933871 49 H 1.0000 0 1.008 -5.870054 -0.471479 -4.483211 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.520720510633 0.00000000 0.00000000 O 2 1 0 1.293993641902 117.21933733 0.00000000 H 2 1 3 3.092506227690 93.67100236 92.01415814 H 2 1 3 1.352637386155 99.81023527 116.69360732 Li 3 2 1 1.894438045242 129.12660697 41.46040785 O 3 2 1 2.648354774561 113.91494141 159.47711780 O 6 3 2 1.977749479846 105.09190473 130.89991789 H 1 2 3 1.091545742004 109.93393376 198.69459507 H 1 2 3 1.088140274015 109.80841712 317.22902724 B 4 2 1 1.207777505886 58.09853003 113.25788107 H 11 4 2 1.209353221518 115.96018803 245.47945568 H 11 4 2 1.206948989588 115.15098792 107.63138723 H 7 3 2 0.963752111897 103.00907479 326.59618657 H 7 3 2 0.995290989631 8.83432552 64.25591191 H 8 6 3 0.960679565886 124.90306965 118.59244490 H 8 6 3 0.983271058958 104.22788679 355.85232970 O 6 3 2 1.917235665130 130.98977205 6.88544331 H 18 6 3 0.961013472431 114.96650121 117.54304976 H 18 6 3 0.985028024762 128.64332770 337.11002802 O 20 18 6 1.719688628689 178.50206263 65.18954927 H 21 20 18 0.982651866583 109.07268941 353.70882335 H 21 20 18 0.961915118713 113.86398430 235.57290678 O 22 21 20 1.760207044007 173.92562271 45.50325081 H 24 22 21 0.971119827624 110.43504258 300.56565215 H 24 22 21 0.962644691158 113.81277187 182.45577066 C 2 1 3 1.521382902631 111.60214416 221.26140434 H 27 2 1 1.091085512642 109.86408413 299.88646141 H 27 2 1 1.089782787328 109.61796661 181.16923773 C 27 2 1 1.535381355087 108.52983848 59.98833719 H 30 27 2 1.088770206673 108.51547240 179.82916133 C 1 2 3 1.534769345064 108.61658672 78.57464975 H 32 1 2 1.088643072263 108.41791463 180.25535041 H 32 1 2 1.092002302205 108.77063202 296.24879712 C 32 1 2 1.536874287424 111.75933154 57.82640272 H 35 32 1 1.097624614570 106.75046954 59.44914525 H 30 27 2 1.091737820835 108.66308754 63.81866292 C 35 32 1 1.558271586481 113.87321281 175.58291709 C 38 35 32 1.536892969513 109.74510632 303.24934783 H 39 38 35 1.089234986423 112.12089745 67.79322888 H 39 38 35 1.091253448089 110.10924218 187.38372912 H 39 38 35 1.092204273515 111.00396755 306.80630146 C 38 35 32 1.536826668486 109.64901142 185.29584972 H 43 38 35 1.091267877310 110.14624353 173.51246283 H 43 38 35 1.089199076952 112.14073210 293.14305531 H 43 38 35 1.092161087407 110.95464038 54.10600725 C 38 35 32 1.535103474545 112.15155400 64.27446743 H 47 38 35 1.090027190225 111.73987850 61.26515092 H 47 38 35 1.091578465274 109.95812854 180.62796849 H 47 38 35 1.090181573263 111.72132999 300.00066897 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.873745291333 0.00000000 0.00000000 O 2 1 0 2.445293602231 117.21933733 0.00000000 H 2 1 3 5.843989837780 93.67100236 92.01415814 H 2 1 3 2.556114218337 99.81023527 116.69360732 Li 3 2 1 3.579969083188 129.12660697 41.46040785 O 3 2 1 5.004665229383 113.91494141 159.47711780 O 6 3 2 3.737404878414 105.09190473 130.89991789 H 1 2 3 2.062722515035 109.93393376 198.69459507 H 1 2 3 2.056287113178 109.80841712 317.22902724 B 4 2 1 2.282368716836 58.09853003 113.25788107 H 11 4 2 2.285346387844 115.96018803 245.47945568 H 11 4 2 2.280803047934 115.15098792 107.63138723 H 7 3 2 1.821227552473 103.00907479 326.59618657 H 7 3 2 1.880827393962 8.83432552 64.25591191 H 8 6 3 1.815421281978 124.90306965 118.59244490 H 8 6 3 1.858113016841 104.22788679 355.85232970 O 6 3 2 3.623050341282 130.98977205 6.88544331 H 18 6 3 1.816052273903 114.96650121 117.54304976 H 18 6 3 1.861433201037 128.64332770 337.11002802 O 20 18 6 3.249740543841 178.50206263 65.18954927 H 21 20 18 1.856942912828 109.07268941 353.70882335 H 21 20 18 1.817756138445 113.86398430 235.57290678 O 22 21 20 3.326309252173 173.92562271 45.50325081 H 24 22 21 1.835150517431 110.43504258 300.56565215 H 24 22 21 1.819134830561 113.81277187 182.45577066 C 2 1 3 2.874997030802 111.60214416 221.26140434 H 27 2 1 2.061852807582 109.86408413 299.88646141 H 27 2 1 2.059391013511 109.61796661 181.16923773 C 27 2 1 2.901450272244 108.52983848 59.98833719 H 30 27 2 2.057477513385 108.51547240 179.82916133 C 1 2 3 2.900293740909 108.61658672 78.57464975 H 32 1 2 2.057237264168 108.41791463 180.25535041 H 32 1 2 2.063585288778 108.77063202 296.24879712 C 32 1 2 2.904271505497 111.75933154 57.82640272 H 35 32 1 2.074209919387 106.75046954 59.44914525 H 30 27 2 2.063085491423 108.66308754 63.81866292 C 35 32 1 2.944706540720 113.87321281 175.58291709 C 38 35 32 2.904306809529 109.74510632 303.24934783 H 39 38 35 2.058355819826 112.12089745 67.79322888 H 39 38 35 2.062170159585 110.10924218 187.38372912 H 39 38 35 2.063966959242 111.00396755 306.80630146 C 38 35 32 2.904181518746 109.64901142 185.29584972 H 43 38 35 2.062197426862 110.14624353 173.51246283 H 43 38 35 2.058287960760 112.14073210 293.14305531 H 43 38 35 2.063885349324 110.95464038 54.10600725 C 38 35 32 2.900925154122 112.15155400 64.27446743 H 47 38 35 2.059852868052 111.73987850 61.26515092 H 47 38 35 2.062784353053 109.95812854 180.62796849 H 47 38 35 2.060144609715 111.72132999 300.00066897 --------------------- 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 ... 50696 Total number of primitive shell pairs ... 187452 Primitive shell pairs kept ... 89410 la=0 lb=0: 12382 shell pairs la=1 lb=0: 15324 shell pairs la=1 lb=1: 4822 shell pairs la=2 lb=0: 7968 shell pairs la=2 lb=1: 4891 shell pairs la=2 lb=2: 1234 shell pairs la=3 lb=0: 2061 shell pairs la=3 lb=1: 1285 shell pairs la=3 lb=2: 636 shell pairs la=3 lb=3: 93 shell pairs Checking whether 4 symmetric matrices of dimension 994 fit in memory :Max Core in MB = 7000.00 MB in use = 61.88 MB left = 6938.12 MB needed = 15.09 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1479.016598496777 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.853e-05 Time for diagonalization ... 0.212 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.159 sec Total time needed ... 0.401 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 ... 207720 Total number of batches ... 3270 Average number of points per batch ... 63 Average number of grid points per atom ... 4154 -------------------- 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 ... 26507 Total number of batches ... 231 Average number of points per batch ... 114 Average number of grid points per atom ... 530 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 ... 54441 Total number of batches ... 453 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 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 ... 117677 Total number of batches ... 946 Average number of points per batch ... 124 Average number of grid points per atom ... 2354 UseSFitting ... on Grids setup in 3.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 97.3 MB ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) 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 .... eq-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 .... 1479.0165984968 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 ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 147.985252293 EX = -115.787582005 EC = -4.885395553 EX+EC = -120.672977557 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (eq-H.en.tmp) **** Finished Guess after 11.0 sec Maximum memory used throughout the entire GUESS-calculation: 86.8 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 ... 3689 Cavity Volume ... 2616.3215 Cavity Surface-area ... 1372.9619 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 -883.6613832309433292 0.00e+00 1.05e-02 6.01e-02 3.39e-01 0.700 5.4 2 -884.1128723062654444 -4.51e-01 7.63e-03 5.90e-02 1.37e-01 0.700 4.4 ***Turning on AO-DIIS*** 3 -884.2782257418155041 -1.65e-01 2.91e-03 1.71e-02 5.01e-02 0.700 7.5 4 -884.3787188429266735 -1.00e-01 4.53e-03 3.64e-02 2.29e-02 0.000 4.1 5 -884.6028032181645813 -2.24e-01 1.53e-03 1.33e-02 1.50e-02 0.000 3.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -884.6041872808784774 -1.38e-03 6.22e-04 4.10e-03 2.15e-03 5.4 *** Restarting incremental Fock matrix formation *** 7 -884.6042622058919278 -7.49e-05 4.08e-04 2.23e-03 2.28e-04 3.2 8 -884.6042654555928948 -3.25e-06 9.22e-05 7.39e-04 2.46e-04 2.6 9 -884.6042722320714802 -6.78e-06 6.15e-05 2.84e-04 8.08e-05 2.5 10 -884.6042719925360416 2.40e-07 1.73e-05 1.52e-04 1.55e-04 2.5 11 -884.6042726744142328 -6.82e-07 1.39e-05 6.84e-05 2.22e-05 2.4 12 -884.6042726644484446 9.97e-09 5.66e-06 3.70e-05 1.99e-05 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 2.343 sec) Old exchange energy : -23.690675651 Eh New exchange energy : -23.690801119 Eh Exchange energy change after final integration : -0.000125469 Eh Total energy after final integration : -884.604398131 Eh **** ENERGY FILE WAS UPDATED (eq-H.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -884.60439813063613 Eh -24071.30943 eV Components: Nuclear Repulsion : 1479.01659849677685 Eh 40246.08772 eV Electronic Energy : -2363.58598249218949 Eh -64316.44437 eV One Electron Energy: -4147.02848055555205 Eh -112846.38196 eV Two Electron Energy: 1783.44249806336256 Eh 48529.93759 eV CPCM Dielectric : -0.03488866651214 Eh -0.94937 eV Virial components: Potential Energy : -1764.76764747373659 Eh -48021.76907 eV Kinetic Energy : 880.16324934310046 Eh 23950.45963 eV Virial Ratio : 2.00504582393192 DFT components: N(Alpha) : 73.999977386158 electrons N(Beta) : 73.999977386158 electrons N(Total) : 147.999954772317 electrons E(X) : -94.090652742526 Eh E(C) : -6.331643963433 Eh E(XC) : -100.422296705960 Eh CPCM Solvation Model Properties: Surface-charge : -0.03776637389024 Corrected charge : 0.00000000000000 Outlying charge corr. : 0.00007429194915 Eh 0.00202 eV Free-energy (cav+disp) : This term is not implemented in the current solvation scheme --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.9658e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6999e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.6563e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1546e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9916e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9257e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.136782 -520.7383 1 2.0000 -19.134238 -520.6691 2 2.0000 -19.132983 -520.6349 3 2.0000 -19.128019 -520.4999 4 2.0000 -19.118418 -520.2386 5 2.0000 -19.090109 -519.4683 6 2.0000 -10.256767 -279.1008 7 2.0000 -10.175715 -276.8953 8 2.0000 -10.164435 -276.5883 9 2.0000 -10.162098 -276.5247 10 2.0000 -10.162072 -276.5240 11 2.0000 -10.159278 -276.4480 12 2.0000 -10.159026 -276.4412 13 2.0000 -10.148297 -276.1492 14 2.0000 -10.148283 -276.1488 15 2.0000 -10.148196 -276.1465 16 2.0000 -6.691623 -182.0883 17 2.0000 -1.937987 -52.7353 18 2.0000 -1.026495 -27.9323 19 2.0000 -1.022761 -27.8308 20 2.0000 -1.019229 -27.7346 21 2.0000 -1.010570 -27.4990 22 2.0000 -1.005076 -27.3495 23 2.0000 -0.994415 -27.0594 24 2.0000 -0.838733 -22.8231 25 2.0000 -0.795415 -21.6443 26 2.0000 -0.745772 -20.2935 27 2.0000 -0.713931 -19.4270 28 2.0000 -0.680021 -18.5043 29 2.0000 -0.678935 -18.4748 30 2.0000 -0.612122 -16.6567 31 2.0000 -0.605685 -16.4815 32 2.0000 -0.550308 -14.9747 33 2.0000 -0.546941 -14.8830 34 2.0000 -0.543187 -14.7809 35 2.0000 -0.538770 -14.6607 36 2.0000 -0.536238 -14.5918 37 2.0000 -0.525401 -14.2969 38 2.0000 -0.522208 -14.2100 39 2.0000 -0.512066 -13.9340 40 2.0000 -0.473583 -12.8868 41 2.0000 -0.457124 -12.4390 42 2.0000 -0.451121 -12.2756 43 2.0000 -0.440484 -11.9862 44 2.0000 -0.437718 -11.9109 45 2.0000 -0.433479 -11.7956 46 2.0000 -0.426143 -11.5959 47 2.0000 -0.422446 -11.4953 48 2.0000 -0.419274 -11.4090 49 2.0000 -0.410619 -11.1735 50 2.0000 -0.404633 -11.0106 51 2.0000 -0.392754 -10.6874 52 2.0000 -0.389033 -10.5861 53 2.0000 -0.385162 -10.4808 54 2.0000 -0.384243 -10.4558 55 2.0000 -0.366992 -9.9864 56 2.0000 -0.365442 -9.9442 57 2.0000 -0.357330 -9.7235 58 2.0000 -0.352715 -9.5979 59 2.0000 -0.345013 -9.3883 60 2.0000 -0.338889 -9.2216 61 2.0000 -0.337154 -9.1744 62 2.0000 -0.334542 -9.1033 63 2.0000 -0.331209 -9.0126 64 2.0000 -0.330638 -8.9971 65 2.0000 -0.323197 -8.7946 66 2.0000 -0.318387 -8.6638 67 2.0000 -0.313593 -8.5333 68 2.0000 -0.312460 -8.5025 69 2.0000 -0.307194 -8.3592 70 2.0000 -0.298002 -8.1090 71 2.0000 -0.295297 -8.0354 72 2.0000 -0.263330 -7.1656 73 2.0000 -0.254957 -6.9377 74 0.0000 -0.028608 -0.7785 75 0.0000 -0.005669 -0.1543 76 0.0000 0.024394 0.6638 77 0.0000 0.037150 1.0109 78 0.0000 0.041094 1.1182 79 0.0000 0.057140 1.5549 80 0.0000 0.060187 1.6378 81 0.0000 0.063717 1.7338 82 0.0000 0.068639 1.8678 83 0.0000 0.073728 2.0062 84 0.0000 0.085582 2.3288 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.209495 1 C : 0.702818 2 O : -0.752855 3 H : -0.019234 4 H : -0.139250 5 Li: 0.711552 6 O : -0.508726 7 O : -0.489375 8 H : 0.086759 9 H : 0.059934 10 B : -0.434594 11 H : -0.028233 12 H : -0.022764 13 H : 0.236749 14 H : 0.268289 15 H : 0.245121 16 H : 0.258121 17 O : -0.514019 18 H : 0.253305 19 H : 0.264201 20 O : -0.481422 21 H : 0.261641 22 H : 0.243963 23 O : -0.462527 24 H : 0.275765 25 H : 0.247276 26 C : -0.241218 27 H : 0.084662 28 H : 0.071024 29 C : -0.225328 30 H : 0.082187 31 C : -0.264364 32 H : 0.082147 33 H : 0.086072 34 C : 0.157688 35 H : 0.042953 36 H : 0.073393 37 C : 0.290306 38 C : -0.362870 39 H : 0.089442 40 H : 0.089834 41 H : 0.089723 42 C : -0.363789 43 H : 0.090076 44 H : 0.089442 45 H : 0.089698 46 C : -0.372306 47 H : 0.089584 48 H : 0.089482 49 H : 0.089164 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.240290 s : 3.240290 pz : 1.009850 p : 2.870133 px : 0.947182 py : 0.913101 dz2 : 0.013251 d : 0.093341 dxz : 0.017570 dyz : 0.025307 dx2y2 : 0.014683 dxy : 0.022530 f0 : 0.000476 f : 0.005732 f+1 : 0.000799 f-1 : 0.000667 f+2 : 0.001105 f-2 : 0.000850 f+3 : 0.000829 f-3 : 0.001006 1 C s : 2.968520 s : 2.968520 pz : 0.612536 p : 2.097210 px : 0.687929 py : 0.796745 dz2 : 0.048464 d : 0.214617 dxz : 0.044082 dyz : 0.040762 dx2y2 : 0.045110 dxy : 0.036199 f0 : 0.002723 f : 0.016835 f+1 : 0.001919 f-1 : 0.002413 f+2 : 0.003938 f-2 : 0.002430 f+3 : 0.001572 f-3 : 0.001839 2 O s : 3.918194 s : 3.918194 pz : 1.493470 p : 4.810169 px : 1.655645 py : 1.661055 dz2 : 0.005356 d : 0.023037 dxz : 0.004526 dyz : 0.006579 dx2y2 : 0.003065 dxy : 0.003511 f0 : 0.000197 f : 0.001455 f+1 : 0.000196 f-1 : 0.000299 f+2 : 0.000266 f-2 : 0.000299 f+3 : 0.000105 f-3 : 0.000093 3 H s : 1.004683 s : 1.004683 pz : 0.003214 p : 0.013931 px : 0.004234 py : 0.006483 dz2 : 0.000207 d : 0.000619 dxz : -0.000029 dyz : 0.000146 dx2y2 : 0.000191 dxy : 0.000105 4 H s : 1.096841 s : 1.096841 pz : 0.014738 p : 0.039256 px : 0.013327 py : 0.011191 dz2 : 0.000591 d : 0.003154 dxz : 0.001110 dyz : 0.000464 dx2y2 : 0.000486 dxy : 0.000502 5 Lis : 2.059205 s : 2.059205 pz : 0.049329 p : 0.180577 px : 0.066724 py : 0.064525 dz2 : 0.007367 d : 0.048666 dxz : 0.004866 dyz : 0.007269 dx2y2 : 0.017062 dxy : 0.012102 6 O s : 3.741440 s : 3.741440 pz : 1.463573 p : 4.755786 px : 1.599025 py : 1.693188 dz2 : 0.001863 d : 0.011249 dxz : 0.001132 dyz : 0.003141 dx2y2 : 0.001122 dxy : 0.003991 f0 : 0.000026 f : 0.000251 f+1 : 0.000100 f-1 : -0.000008 f+2 : 0.000020 f-2 : 0.000057 f+3 : 0.000033 f-3 : 0.000023 7 O s : 3.773271 s : 3.773271 pz : 1.327963 p : 4.707550 px : 1.847445 py : 1.532141 dz2 : -0.000006 d : 0.008269 dxz : 0.000462 dyz : 0.004746 dx2y2 : 0.001698 dxy : 0.001369 f0 : 0.000026 f : 0.000285 f+1 : 0.000094 f-1 : 0.000049 f+2 : 0.000009 f-2 : 0.000060 f+3 : 0.000021 f-3 : 0.000026 8 H s : 0.873081 s : 0.873081 pz : 0.013387 p : 0.038268 px : 0.010634 py : 0.014247 dz2 : 0.000542 d : 0.001892 dxz : 0.000627 dyz : 0.000194 dx2y2 : 0.000264 dxy : 0.000266 9 H s : 0.900721 s : 0.900721 pz : 0.011065 p : 0.037484 px : 0.014452 py : 0.011967 dz2 : 0.000541 d : 0.001861 dxz : 0.000197 dyz : 0.000300 dx2y2 : 0.000539 dxy : 0.000284 10 B s : 3.008484 s : 3.008484 pz : 0.761779 p : 2.324711 px : 0.651296 py : 0.911637 dz2 : 0.004892 d : 0.094027 dxz : 0.030966 dyz : 0.026393 dx2y2 : 0.021695 dxy : 0.010082 f0 : 0.001023 f : 0.007371 f+1 : 0.000972 f-1 : 0.000707 f+2 : 0.001586 f-2 : 0.001314 f+3 : 0.000667 f-3 : 0.001101 11 H s : 1.014197 s : 1.014197 pz : 0.004031 p : 0.013427 px : 0.004695 py : 0.004701 dz2 : 0.000273 d : 0.000609 dxz : 0.000175 dyz : -0.000093 dx2y2 : 0.000184 dxy : 0.000070 12 H s : 1.008329 s : 1.008329 pz : 0.006394 p : 0.013825 px : 0.005921 py : 0.001510 dz2 : 0.000075 d : 0.000610 dxz : 0.000081 dyz : 0.000198 dx2y2 : -0.000005 dxy : 0.000261 13 H s : 0.671093 s : 0.671093 pz : 0.028000 p : 0.083446 px : 0.027997 py : 0.027449 dz2 : 0.002722 d : 0.008712 dxz : 0.002179 dyz : 0.002258 dx2y2 : 0.000649 dxy : 0.000904 14 H s : 0.620203 s : 0.620203 pz : 0.022708 p : 0.103288 px : 0.034091 py : 0.046489 dz2 : 0.001112 d : 0.008221 dxz : 0.001052 dyz : 0.001330 dx2y2 : 0.002257 dxy : 0.002470 15 H s : 0.667237 s : 0.667237 pz : 0.027634 p : 0.078560 px : 0.026964 py : 0.023963 dz2 : 0.002433 d : 0.009082 dxz : 0.001982 dyz : 0.002434 dx2y2 : 0.001063 dxy : 0.001171 16 H s : 0.641465 s : 0.641465 pz : 0.036712 p : 0.091933 px : 0.030263 py : 0.024958 dz2 : 0.002257 d : 0.008481 dxz : 0.002061 dyz : 0.002156 dx2y2 : 0.000859 dxy : 0.001148 17 O s : 3.768570 s : 3.768570 pz : 1.873820 p : 4.737834 px : 1.365703 py : 1.498310 dz2 : 0.001208 d : 0.007297 dxz : 0.000582 dyz : 0.001488 dx2y2 : 0.003977 dxy : 0.000041 f0 : 0.000110 f : 0.000318 f+1 : 0.000109 f-1 : 0.000076 f+2 : 0.000015 f-2 : 0.000010 f+3 : 0.000006 f-3 : -0.000008 18 H s : 0.659940 s : 0.659940 pz : 0.028800 p : 0.077706 px : 0.026944 py : 0.021962 dz2 : 0.000835 d : 0.009049 dxz : 0.003195 dyz : 0.000089 dx2y2 : 0.002446 dxy : 0.002484 19 H s : 0.626031 s : 0.626031 pz : 0.031145 p : 0.100833 px : 0.021429 py : 0.048259 dz2 : 0.001271 d : 0.008935 dxz : 0.000429 dyz : 0.002890 dx2y2 : 0.002303 dxy : 0.002043 20 O s : 3.744285 s : 3.744285 pz : 1.398447 p : 4.726709 px : 1.529295 py : 1.798967 dz2 : 0.004466 d : 0.010128 dxz : 0.001018 dyz : 0.000373 dx2y2 : 0.002523 dxy : 0.001749 f0 : 0.000107 f : 0.000300 f+1 : -0.000027 f-1 : 0.000026 f+2 : 0.000024 f-2 : 0.000029 f+3 : 0.000047 f-3 : 0.000093 21 H s : 0.629897 s : 0.629897 pz : 0.054064 p : 0.099892 px : 0.021179 py : 0.024649 dz2 : 0.003332 d : 0.008570 dxz : 0.002410 dyz : 0.002792 dx2y2 : 0.000011 dxy : 0.000024 22 H s : 0.665355 s : 0.665355 pz : 0.021346 p : 0.081717 px : 0.032833 py : 0.027537 dz2 : 0.001293 d : 0.008965 dxz : 0.001948 dyz : 0.000609 dx2y2 : 0.002630 dxy : 0.002485 23 O s : 3.748367 s : 3.748367 pz : 1.720304 p : 4.703663 px : 1.624066 py : 1.359292 dz2 : 0.001555 d : 0.010195 dxz : 0.002616 dyz : 0.001372 dx2y2 : 0.003474 dxy : 0.001178 f0 : 0.000081 f : 0.000303 f+1 : 0.000034 f-1 : 0.000032 f+2 : 0.000021 f-2 : 0.000036 f+3 : 0.000005 f-3 : 0.000094 24 H s : 0.626213 s : 0.626213 pz : 0.026764 p : 0.089407 px : 0.023344 py : 0.039299 dz2 : 0.000958 d : 0.008615 dxz : 0.000103 dyz : 0.002817 dx2y2 : 0.002284 dxy : 0.002453 25 H s : 0.662190 s : 0.662190 pz : 0.028336 p : 0.081501 px : 0.032444 py : 0.020721 dz2 : 0.001627 d : 0.009033 dxz : 0.002156 dyz : 0.001061 dx2y2 : 0.002392 dxy : 0.001797 26 C s : 3.286348 s : 3.286348 pz : 0.949240 p : 2.855730 px : 0.871804 py : 1.034685 dz2 : 0.020141 d : 0.093391 dxz : 0.015043 dyz : 0.019468 dx2y2 : 0.020716 dxy : 0.018024 f0 : 0.000376 f : 0.005748 f+1 : 0.001182 f-1 : 0.000483 f+2 : 0.001191 f-2 : 0.000960 f+3 : 0.000740 f-3 : 0.000815 27 H s : 0.875034 s : 0.875034 pz : 0.016715 p : 0.038412 px : 0.010837 py : 0.010860 dz2 : 0.000540 d : 0.001892 dxz : 0.000704 dyz : 0.000187 dx2y2 : 0.000222 dxy : 0.000240 28 H s : 0.889896 s : 0.889896 pz : 0.011255 p : 0.037220 px : 0.011066 py : 0.014899 dz2 : 0.000110 d : 0.001860 dxz : 0.000154 dyz : 0.000647 dx2y2 : 0.000365 dxy : 0.000584 29 C s : 3.272494 s : 3.272494 pz : 1.003329 p : 2.849242 px : 0.929436 py : 0.916477 dz2 : 0.011353 d : 0.097878 dxz : 0.018399 dyz : 0.028601 dx2y2 : 0.016342 dxy : 0.023184 f0 : 0.000395 f : 0.005713 f+1 : 0.000761 f-1 : 0.000662 f+2 : 0.001137 f-2 : 0.000849 f+3 : 0.000847 f-3 : 0.001061 30 H s : 0.876855 s : 0.876855 pz : 0.011575 p : 0.039094 px : 0.015296 py : 0.012224 dz2 : 0.000558 d : 0.001864 dxz : 0.000182 dyz : 0.000303 dx2y2 : 0.000587 dxy : 0.000234 31 C s : 3.308530 s : 3.308530 pz : 0.935264 p : 2.852319 px : 0.872510 py : 1.044545 dz2 : 0.023652 d : 0.097798 dxz : 0.016578 dyz : 0.017468 dx2y2 : 0.023050 dxy : 0.017049 f0 : 0.000397 f : 0.005717 f+1 : 0.001237 f-1 : 0.000462 f+2 : 0.001149 f-2 : 0.000852 f+3 : 0.000811 f-3 : 0.000809 32 H s : 0.876755 s : 0.876755 pz : 0.011337 p : 0.039229 px : 0.012665 py : 0.015227 dz2 : 0.000118 d : 0.001869 dxz : 0.000149 dyz : 0.000618 dx2y2 : 0.000332 dxy : 0.000652 33 H s : 0.873801 s : 0.873801 pz : 0.015347 p : 0.038272 px : 0.011509 py : 0.011415 dz2 : 0.000480 d : 0.001856 dxz : 0.000699 dyz : 0.000231 dx2y2 : 0.000235 dxy : 0.000212 34 C s : 3.131156 s : 3.131156 pz : 0.891672 p : 2.577004 px : 0.826191 py : 0.859141 dz2 : 0.021810 d : 0.126416 dxz : 0.019959 dyz : 0.031428 dx2y2 : 0.027415 dxy : 0.025804 f0 : 0.000560 f : 0.007736 f+1 : 0.001185 f-1 : 0.000823 f+2 : 0.001505 f-2 : 0.001086 f+3 : 0.001266 f-3 : 0.001312 35 H s : 0.914960 s : 0.914960 pz : 0.014417 p : 0.039932 px : 0.012866 py : 0.012649 dz2 : 0.000602 d : 0.002156 dxz : 0.000754 dyz : 0.000230 dx2y2 : 0.000263 dxy : 0.000306 36 H s : 0.886927 s : 0.886927 pz : 0.013494 p : 0.037832 px : 0.011325 py : 0.013013 dz2 : 0.000565 d : 0.001849 dxz : 0.000602 dyz : 0.000145 dx2y2 : 0.000251 dxy : 0.000287 37 C s : 3.010010 s : 3.010010 pz : 0.819644 p : 2.517221 px : 0.876751 py : 0.820826 dz2 : 0.034166 d : 0.172671 dxz : 0.036041 dyz : 0.035462 dx2y2 : 0.038443 dxy : 0.028560 f0 : 0.001267 f : 0.009792 f+1 : 0.001585 f-1 : 0.001150 f+2 : 0.001881 f-2 : 0.001293 f+3 : 0.001273 f-3 : 0.001342 38 C s : 3.303204 s : 3.303204 pz : 1.039149 p : 2.990391 px : 1.034976 py : 0.916266 dz2 : 0.005815 d : 0.065520 dxz : 0.009333 dyz : 0.023401 dx2y2 : 0.015421 dxy : 0.011550 f0 : 0.000324 f : 0.003756 f+1 : 0.000189 f-1 : 0.000702 f+2 : 0.000761 f-2 : 0.000360 f+3 : 0.000788 f-3 : 0.000633 39 H s : 0.872821 s : 0.872821 pz : 0.012202 p : 0.036037 px : 0.012469 py : 0.011366 dz2 : 0.000561 d : 0.001700 dxz : 0.000147 dyz : 0.000341 dx2y2 : 0.000468 dxy : 0.000183 40 H s : 0.874505 s : 0.874505 pz : 0.010382 p : 0.033952 px : 0.012734 py : 0.010835 dz2 : 0.000192 d : 0.001710 dxz : 0.000489 dyz : 0.000131 dx2y2 : 0.000143 dxy : 0.000755 41 H s : 0.874381 s : 0.874381 pz : 0.012349 p : 0.034203 px : 0.009793 py : 0.012060 dz2 : 0.000554 d : 0.001693 dxz : 0.000499 dyz : 0.000152 dx2y2 : 0.000264 dxy : 0.000224 42 C s : 3.303732 s : 3.303732 pz : 0.987676 p : 2.990741 px : 0.978500 py : 1.024565 dz2 : 0.018588 d : 0.065561 dxz : 0.008138 dyz : 0.012164 dx2y2 : 0.021751 dxy : 0.004921 f0 : 0.000415 f : 0.003755 f+1 : 0.000606 f-1 : 0.000553 f+2 : 0.000855 f-2 : 0.000411 f+3 : 0.000456 f-3 : 0.000459 43 H s : 0.874323 s : 0.874323 pz : 0.010933 p : 0.033892 px : 0.012847 py : 0.010113 dz2 : 0.000314 d : 0.001709 dxz : 0.000453 dyz : 0.000130 dx2y2 : 0.000223 dxy : 0.000588 44 H s : 0.872580 s : 0.872580 pz : 0.010421 p : 0.036274 px : 0.011559 py : 0.014293 dz2 : 0.000083 d : 0.001704 dxz : 0.000068 dyz : 0.000697 dx2y2 : 0.000157 dxy : 0.000699 45 H s : 0.874377 s : 0.874377 pz : 0.013002 p : 0.034228 px : 0.010365 py : 0.010861 dz2 : 0.000449 d : 0.001697 dxz : 0.000661 dyz : 0.000245 dx2y2 : 0.000202 dxy : 0.000140 46 C s : 3.308396 s : 3.308396 pz : 0.944722 p : 2.993694 px : 1.044835 py : 1.004137 dz2 : 0.013255 d : 0.066512 dxz : 0.023075 dyz : 0.007557 dx2y2 : 0.017559 dxy : 0.005067 f0 : 0.000734 f : 0.003704 f+1 : 0.000513 f-1 : 0.000698 f+2 : 0.000748 f-2 : 0.000520 f+3 : 0.000255 f-3 : 0.000237 47 H s : 0.872929 s : 0.872929 pz : 0.011252 p : 0.035784 px : 0.010569 py : 0.013962 dz2 : 0.000068 d : 0.001703 dxz : 0.000095 dyz : 0.000771 dx2y2 : 0.000207 dxy : 0.000561 48 H s : 0.874760 s : 0.874760 pz : 0.011325 p : 0.034047 px : 0.012514 py : 0.010207 dz2 : 0.000351 d : 0.001710 dxz : 0.000429 dyz : 0.000154 dx2y2 : 0.000172 dxy : 0.000604 49 H s : 0.873412 s : 0.873412 pz : 0.012441 p : 0.035725 px : 0.012421 py : 0.010863 dz2 : 0.000638 d : 0.001699 dxz : 0.000124 dyz : 0.000303 dx2y2 : 0.000393 dxy : 0.000242 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.004336 1 C : -0.229222 2 O : 0.104252 3 H : -0.015084 4 H : 0.033883 5 Li: 0.048494 6 O : 0.276979 7 O : 0.370812 8 H : 0.029263 9 H : 0.025254 10 B : -0.445726 11 H : -0.020222 12 H : -0.022472 13 H : -0.130047 14 H : -0.171638 15 H : -0.089835 16 H : -0.140033 17 O : 0.378948 18 H : -0.083882 19 H : -0.159247 20 O : 0.320935 21 H : -0.176547 22 H : -0.115860 23 O : 0.334686 24 H : -0.126527 25 H : -0.106018 26 C : -0.000529 27 H : 0.029397 28 H : 0.019723 29 C : 0.002036 30 H : 0.018500 31 C : 0.005506 32 H : 0.019198 33 H : 0.022505 34 C : -0.056713 35 H : 0.031084 36 H : 0.019398 37 C : -0.162537 38 C : 0.014516 39 H : 0.009433 40 H : 0.013170 41 H : 0.014854 42 C : 0.014744 43 H : 0.013166 44 H : 0.009129 45 H : 0.014660 46 C : 0.016499 47 H : 0.010974 48 H : 0.014732 49 H : 0.011074 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.687255 s : 2.687255 pz : 0.983050 p : 2.880236 px : 0.951140 py : 0.946046 dz2 : 0.054492 d : 0.387654 dxz : 0.077379 dyz : 0.091882 dx2y2 : 0.083756 dxy : 0.080145 f0 : 0.004773 f : 0.040520 f+1 : 0.005056 f-1 : 0.005405 f+2 : 0.005370 f-2 : 0.005578 f+3 : 0.006454 f-3 : 0.007885 1 C s : 2.714452 s : 2.714452 pz : 0.847858 p : 2.618760 px : 0.797808 py : 0.973094 dz2 : 0.150256 d : 0.786315 dxz : 0.191798 dyz : 0.167330 dx2y2 : 0.147801 dxy : 0.129129 f0 : 0.018572 f : 0.109695 f+1 : 0.013793 f-1 : 0.016752 f+2 : 0.024012 f-2 : 0.013745 f+3 : 0.011223 f-3 : 0.011596 2 O s : 3.320757 s : 3.320757 pz : 1.477789 p : 4.508720 px : 1.503075 py : 1.527856 dz2 : 0.014185 d : 0.061382 dxz : 0.012442 dyz : 0.016861 dx2y2 : 0.008784 dxy : 0.009110 f0 : 0.000608 f : 0.004889 f+1 : 0.000725 f-1 : 0.001004 f+2 : 0.000916 f-2 : 0.001030 f+3 : 0.000385 f-3 : 0.000220 3 H s : 0.919002 s : 0.919002 pz : 0.027457 p : 0.084591 px : 0.030011 py : 0.027123 dz2 : 0.002010 d : 0.011491 dxz : 0.003071 dyz : 0.002061 dx2y2 : 0.002323 dxy : 0.002026 4 H s : 0.749504 s : 0.749504 pz : 0.071557 p : 0.194448 px : 0.083005 py : 0.039886 dz2 : 0.004455 d : 0.022165 dxz : 0.007042 dyz : 0.003151 dx2y2 : 0.003484 dxy : 0.004033 5 Lis : 2.135847 s : 2.135847 pz : 0.101735 p : 0.402740 px : 0.152657 py : 0.148349 dz2 : 0.059558 d : 0.412919 dxz : 0.068321 dyz : 0.073899 dx2y2 : 0.091147 dxy : 0.119994 6 O s : 3.226783 s : 3.226783 pz : 1.403014 p : 4.461358 px : 1.479950 py : 1.578394 dz2 : 0.007924 d : 0.032068 dxz : 0.007127 dyz : 0.006445 dx2y2 : 0.000556 dxy : 0.010016 f0 : 0.000344 f : 0.002812 f+1 : 0.000376 f-1 : 0.000720 f+2 : 0.000158 f-2 : 0.000562 f+3 : 0.000405 f-3 : 0.000248 7 O s : 3.167653 s : 3.167653 pz : 1.307513 p : 4.426400 px : 1.624534 py : 1.494353 dz2 : 0.005378 d : 0.032362 dxz : 0.003345 dyz : 0.019563 dx2y2 : 0.001013 dxy : 0.003063 f0 : 0.000280 f : 0.002772 f+1 : 0.000167 f-1 : 0.000911 f+2 : 0.000860 f-2 : 0.000303 f+3 : 0.000216 f-3 : 0.000035 8 H s : 0.792403 s : 0.792403 pz : 0.061904 p : 0.148082 px : 0.039244 py : 0.046934 dz2 : 0.008748 d : 0.030252 dxz : 0.007216 dyz : 0.008380 dx2y2 : 0.003181 dxy : 0.002728 9 H s : 0.791049 s : 0.791049 pz : 0.051057 p : 0.153204 px : 0.057517 py : 0.044630 dz2 : 0.006295 d : 0.030493 dxz : 0.006948 dyz : 0.004778 dx2y2 : 0.006452 dxy : 0.006021 10 B s : 2.683274 s : 2.683274 pz : 0.818044 p : 2.460320 px : 0.713847 py : 0.928429 dz2 : 0.014353 d : 0.265709 dxz : 0.087224 dyz : 0.070389 dx2y2 : 0.066819 dxy : 0.026925 f0 : 0.006094 f : 0.036422 f+1 : 0.005078 f-1 : 0.003546 f+2 : 0.007696 f-2 : 0.004517 f+3 : 0.004282 f-3 : 0.005209 11 H s : 0.924179 s : 0.924179 pz : 0.031522 p : 0.084671 px : 0.021903 py : 0.031246 dz2 : 0.002762 d : 0.011372 dxz : 0.002203 dyz : 0.003040 dx2y2 : 0.001953 dxy : 0.001413 12 H s : 0.927719 s : 0.927719 pz : 0.025591 p : 0.083441 px : 0.021954 py : 0.035896 dz2 : 0.001314 d : 0.011312 dxz : 0.000697 dyz : 0.003631 dx2y2 : 0.002856 dxy : 0.002813 13 H s : 0.685003 s : 0.685003 pz : 0.142390 p : 0.350435 px : 0.098346 py : 0.109700 dz2 : 0.030972 d : 0.094608 dxz : 0.021828 dyz : 0.024893 dx2y2 : 0.007897 dxy : 0.009019 14 H s : 0.650816 s : 0.650816 pz : 0.088278 p : 0.433461 px : 0.147505 py : 0.197678 dz2 : 0.011585 d : 0.087360 dxz : 0.011484 dyz : 0.014744 dx2y2 : 0.027320 dxy : 0.022226 15 H s : 0.659303 s : 0.659303 pz : 0.108802 p : 0.335338 px : 0.104393 py : 0.122142 dz2 : 0.024692 d : 0.095195 dxz : 0.019648 dyz : 0.024451 dx2y2 : 0.012391 dxy : 0.014012 16 H s : 0.647136 s : 0.647136 pz : 0.160119 p : 0.403171 px : 0.115276 py : 0.127777 dz2 : 0.022898 d : 0.089725 dxz : 0.019478 dyz : 0.024062 dx2y2 : 0.010968 dxy : 0.012320 17 O s : 3.159942 s : 3.159942 pz : 1.630268 p : 4.426814 px : 1.360233 py : 1.436312 dz2 : 0.004009 d : 0.031577 dxz : 0.000775 dyz : 0.003636 dx2y2 : 0.018735 dxy : 0.004422 f0 : 0.000244 f : 0.002718 f+1 : 0.000306 f-1 : 0.000189 f+2 : 0.000399 f-2 : 0.000140 f+3 : 0.000871 f-3 : 0.000569 18 H s : 0.654314 s : 0.654314 pz : 0.103529 p : 0.333977 px : 0.153900 py : 0.076548 dz2 : 0.007589 d : 0.095591 dxz : 0.034026 dyz : 0.000659 dx2y2 : 0.025012 dxy : 0.028305 19 H s : 0.649597 s : 0.649597 pz : 0.118788 p : 0.421233 px : 0.071472 py : 0.230973 dz2 : 0.012384 d : 0.088416 dxz : 0.003850 dyz : 0.027574 dx2y2 : 0.024147 dxy : 0.020460 20 O s : 3.210658 s : 3.210658 pz : 1.367651 p : 4.433751 px : 1.489382 py : 1.576718 dz2 : 0.016262 d : 0.031810 dxz : 0.005033 dyz : 0.001308 dx2y2 : 0.004623 dxy : 0.004585 f0 : 0.001044 f : 0.002845 f+1 : 0.000519 f-1 : 0.000196 f+2 : 0.000198 f-2 : 0.000179 f+3 : 0.000263 f-3 : 0.000447 21 H s : 0.669810 s : 0.669810 pz : 0.242557 p : 0.417921 px : 0.079167 py : 0.096197 dz2 : 0.030366 d : 0.088816 dxz : 0.027649 dyz : 0.030577 dx2y2 : 0.000056 dxy : 0.000168 22 H s : 0.677539 s : 0.677539 pz : 0.074755 p : 0.343503 px : 0.153593 py : 0.115155 dz2 : 0.013713 d : 0.094818 dxz : 0.020571 dyz : 0.006827 dx2y2 : 0.027410 dxy : 0.026297 23 O s : 3.208119 s : 3.208119 pz : 1.540849 p : 4.421541 px : 1.539199 py : 1.341493 dz2 : 0.003798 d : 0.032636 dxz : 0.004824 dyz : 0.004795 dx2y2 : 0.012787 dxy : 0.006432 f0 : 0.000248 f : 0.003017 f+1 : 0.000215 f-1 : 0.000126 f+2 : 0.000826 f-2 : 0.000592 f+3 : 0.000182 f-3 : 0.000828 24 H s : 0.668564 s : 0.668564 pz : 0.105140 p : 0.366560 px : 0.087383 py : 0.174037 dz2 : 0.009831 d : 0.091403 dxz : 0.001593 dyz : 0.030880 dx2y2 : 0.020511 dxy : 0.028588 25 H s : 0.671527 s : 0.671527 pz : 0.119396 p : 0.339996 px : 0.143259 py : 0.077340 dz2 : 0.018042 d : 0.094495 dxz : 0.022055 dyz : 0.011552 dx2y2 : 0.025464 dxy : 0.017383 26 C s : 2.691315 s : 2.691315 pz : 0.965451 p : 2.881650 px : 0.927992 py : 0.988207 dz2 : 0.068225 d : 0.387213 dxz : 0.084800 dyz : 0.076699 dx2y2 : 0.086732 dxy : 0.070758 f0 : 0.003930 f : 0.040351 f+1 : 0.007571 f-1 : 0.004637 f+2 : 0.005813 f-2 : 0.006839 f+3 : 0.005724 f-3 : 0.005838 27 H s : 0.792893 s : 0.792893 pz : 0.061139 p : 0.147463 px : 0.038320 py : 0.048004 dz2 : 0.009607 d : 0.030247 dxz : 0.007273 dyz : 0.007891 dx2y2 : 0.002832 dxy : 0.002644 28 H s : 0.800673 s : 0.800673 pz : 0.040127 p : 0.149330 px : 0.042203 py : 0.067000 dz2 : 0.002927 d : 0.030274 dxz : 0.001626 dyz : 0.009089 dx2y2 : 0.008226 dxy : 0.008406 29 C s : 2.685594 s : 2.685594 pz : 0.984673 p : 2.874223 px : 0.937778 py : 0.951773 dz2 : 0.048812 d : 0.397418 dxz : 0.079585 dyz : 0.104255 dx2y2 : 0.081474 dxy : 0.083293 f0 : 0.004597 f : 0.040729 f+1 : 0.005105 f-1 : 0.005724 f+2 : 0.005502 f-2 : 0.006042 f+3 : 0.006064 f-3 : 0.007696 30 H s : 0.796216 s : 0.796216 pz : 0.050667 p : 0.154810 px : 0.057813 py : 0.046330 dz2 : 0.006581 d : 0.030474 dxz : 0.006830 dyz : 0.004861 dx2y2 : 0.006424 dxy : 0.005778 31 C s : 2.684292 s : 2.684292 pz : 0.966075 p : 2.871322 px : 0.916522 py : 0.988725 dz2 : 0.078442 d : 0.398064 dxz : 0.084506 dyz : 0.071992 dx2y2 : 0.095176 dxy : 0.067948 f0 : 0.003983 f : 0.040816 f+1 : 0.008014 f-1 : 0.005038 f+2 : 0.005747 f-2 : 0.005862 f+3 : 0.006006 f-3 : 0.006167 32 H s : 0.795573 s : 0.795573 pz : 0.043731 p : 0.154718 px : 0.044177 py : 0.066810 dz2 : 0.002950 d : 0.030511 dxz : 0.001507 dyz : 0.009312 dx2y2 : 0.008382 dxy : 0.008360 33 H s : 0.794941 s : 0.794941 pz : 0.063114 p : 0.152291 px : 0.040595 py : 0.048582 dz2 : 0.009789 d : 0.030263 dxz : 0.007443 dyz : 0.007825 dx2y2 : 0.002782 dxy : 0.002424 34 C s : 2.681064 s : 2.681064 pz : 0.963203 p : 2.833529 px : 0.922662 py : 0.947664 dz2 : 0.078792 d : 0.491926 dxz : 0.092377 dyz : 0.109584 dx2y2 : 0.114968 dxy : 0.096206 f0 : 0.005088 f : 0.050193 f+1 : 0.007114 f-1 : 0.006809 f+2 : 0.007461 f-2 : 0.006707 f+3 : 0.008502 f-3 : 0.008511 35 H s : 0.786706 s : 0.786706 pz : 0.064564 p : 0.151129 px : 0.036911 py : 0.049653 dz2 : 0.009387 d : 0.031081 dxz : 0.007452 dyz : 0.008391 dx2y2 : 0.003144 dxy : 0.002707 36 H s : 0.797715 s : 0.797715 pz : 0.061882 p : 0.152560 px : 0.041024 py : 0.049655 dz2 : 0.008593 d : 0.030327 dxz : 0.006922 dyz : 0.008339 dx2y2 : 0.003504 dxy : 0.002970 37 C s : 2.684831 s : 2.684831 pz : 0.950032 p : 2.837564 px : 0.938839 py : 0.948693 dz2 : 0.108833 d : 0.577803 dxz : 0.123918 dyz : 0.118591 dx2y2 : 0.128725 dxy : 0.097737 f0 : 0.009087 f : 0.062339 f+1 : 0.010356 f-1 : 0.007098 f+2 : 0.009483 f-2 : 0.008989 f+3 : 0.008542 f-3 : 0.008784 38 C s : 2.699977 s : 2.699977 pz : 1.007897 p : 2.957096 px : 1.004153 py : 0.945046 dz2 : 0.033876 d : 0.298264 dxz : 0.045707 dyz : 0.093549 dx2y2 : 0.078091 dxy : 0.047042 f0 : 0.003303 f : 0.030146 f+1 : 0.002588 f-1 : 0.005624 f+2 : 0.004156 f-2 : 0.003877 f+3 : 0.005933 f-3 : 0.004665 39 H s : 0.808910 s : 0.808910 pz : 0.055652 p : 0.151836 px : 0.052554 py : 0.043629 dz2 : 0.008263 d : 0.029821 dxz : 0.006321 dyz : 0.006172 dx2y2 : 0.004940 dxy : 0.004126 40 H s : 0.808875 s : 0.808875 pz : 0.043463 p : 0.148277 px : 0.066403 py : 0.038412 dz2 : 0.003746 d : 0.029678 dxz : 0.009121 dyz : 0.001109 dx2y2 : 0.007168 dxy : 0.008534 41 H s : 0.808089 s : 0.808089 pz : 0.058920 p : 0.147585 px : 0.040281 py : 0.048385 dz2 : 0.008461 d : 0.029472 dxz : 0.006760 dyz : 0.008057 dx2y2 : 0.003331 dxy : 0.002864 42 C s : 2.700019 s : 2.700019 pz : 0.981796 p : 2.956994 px : 0.973505 py : 1.001693 dz2 : 0.070069 d : 0.298101 dxz : 0.052794 dyz : 0.055585 dx2y2 : 0.094842 dxy : 0.024812 f0 : 0.003817 f : 0.030141 f+1 : 0.003942 f-1 : 0.005385 f+2 : 0.004591 f-2 : 0.004390 f+3 : 0.003996 f-3 : 0.004021 43 H s : 0.808861 s : 0.808861 pz : 0.043180 p : 0.148302 px : 0.064148 py : 0.040973 dz2 : 0.004602 d : 0.029671 dxz : 0.008180 dyz : 0.001609 dx2y2 : 0.007366 dxy : 0.007914 44 H s : 0.808980 s : 0.808980 pz : 0.040924 p : 0.152085 px : 0.042744 py : 0.068417 dz2 : 0.002662 d : 0.029807 dxz : 0.000643 dyz : 0.009621 dx2y2 : 0.008095 dxy : 0.008786 45 H s : 0.808153 s : 0.808153 pz : 0.062214 p : 0.147709 px : 0.039167 py : 0.046329 dz2 : 0.009691 d : 0.029477 dxz : 0.007606 dyz : 0.007760 dx2y2 : 0.002527 dxy : 0.001894 46 C s : 2.698758 s : 2.698758 pz : 0.958122 p : 2.957958 px : 1.009338 py : 0.990499 dz2 : 0.060322 d : 0.296679 dxz : 0.086737 dyz : 0.051316 dx2y2 : 0.076903 dxy : 0.021400 f0 : 0.005641 f : 0.030105 f+1 : 0.003799 f-1 : 0.005660 f+2 : 0.004075 f-2 : 0.004708 f+3 : 0.003170 f-3 : 0.003052 47 H s : 0.808384 s : 0.808384 pz : 0.040409 p : 0.150989 px : 0.043263 py : 0.067317 dz2 : 0.002940 d : 0.029654 dxz : 0.000818 dyz : 0.008829 dx2y2 : 0.008141 dxy : 0.008926 48 H s : 0.807214 s : 0.807214 pz : 0.044242 p : 0.148463 px : 0.063903 py : 0.040318 dz2 : 0.004336 d : 0.029591 dxz : 0.009011 dyz : 0.001649 dx2y2 : 0.006683 dxy : 0.007912 49 H s : 0.808391 s : 0.808391 pz : 0.053143 p : 0.150911 px : 0.054317 py : 0.043451 dz2 : 0.007525 d : 0.029624 dxz : 0.006986 dyz : 0.005126 dx2y2 : 0.005767 dxy : 0.004221 ***************************** * 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 6.2095 6.0000 -0.2095 3.9561 3.9561 -0.0000 1 C 5.2972 6.0000 0.7028 3.4774 3.4774 -0.0000 2 O 8.7529 8.0000 -0.7529 1.6639 1.6639 0.0000 3 H 1.0192 1.0000 -0.0192 0.9968 0.9968 -0.0000 4 H 1.1393 1.0000 -0.1393 0.9798 0.9798 -0.0000 5 Li 2.2884 3.0000 0.7116 0.5682 0.5682 0.0000 6 O 8.5087 8.0000 -0.5087 2.0180 2.0180 0.0000 7 O 8.4894 8.0000 -0.4894 2.0065 2.0065 -0.0000 8 H 0.9132 1.0000 0.0868 1.0174 1.0174 -0.0000 9 H 0.9401 1.0000 0.0599 1.0416 1.0416 -0.0000 10 B 5.4346 5.0000 -0.4346 3.7667 3.7667 -0.0000 11 H 1.0282 1.0000 -0.0282 0.9934 0.9934 -0.0000 12 H 1.0228 1.0000 -0.0228 1.0003 1.0003 0.0000 13 H 0.7633 1.0000 0.2367 1.0268 1.0268 -0.0000 14 H 0.7317 1.0000 0.2683 1.0609 1.0609 0.0000 15 H 0.7549 1.0000 0.2451 0.9953 0.9953 -0.0000 16 H 0.7419 1.0000 0.2581 1.0374 1.0374 0.0000 17 O 8.5140 8.0000 -0.5140 1.9830 1.9830 0.0000 18 H 0.7467 1.0000 0.2533 0.9894 0.9894 -0.0000 19 H 0.7358 1.0000 0.2642 1.0472 1.0472 -0.0000 20 O 8.4814 8.0000 -0.4814 2.0483 2.0483 -0.0000 21 H 0.7384 1.0000 0.2616 1.0519 1.0519 -0.0000 22 H 0.7560 1.0000 0.2440 1.0074 1.0074 0.0000 23 O 8.4625 8.0000 -0.4625 2.0650 2.0650 -0.0000 24 H 0.7242 1.0000 0.2758 1.0081 1.0081 -0.0000 25 H 0.7527 1.0000 0.2473 1.0052 1.0052 0.0000 26 C 6.2412 6.0000 -0.2412 3.9790 3.9790 -0.0000 27 H 0.9153 1.0000 0.0847 1.0066 1.0066 -0.0000 28 H 0.9290 1.0000 0.0710 1.0311 1.0311 0.0000 29 C 6.2253 6.0000 -0.2253 3.9056 3.9056 0.0000 30 H 0.9178 1.0000 0.0822 1.0036 1.0036 0.0000 31 C 6.2644 6.0000 -0.2644 3.9619 3.9619 0.0000 32 H 0.9179 1.0000 0.0821 1.0050 1.0050 0.0000 33 H 0.9139 1.0000 0.0861 1.0005 1.0005 -0.0000 34 C 5.8423 6.0000 0.1577 3.7151 3.7151 0.0000 35 H 0.9570 1.0000 0.0430 1.0161 1.0161 0.0000 36 H 0.9266 1.0000 0.0734 1.0178 1.0178 0.0000 37 C 5.7097 6.0000 0.2903 3.5935 3.5935 -0.0000 38 C 6.3629 6.0000 -0.3629 3.8786 3.8786 0.0000 39 H 0.9106 1.0000 0.0894 0.9990 0.9990 0.0000 40 H 0.9102 1.0000 0.0898 1.0027 1.0027 0.0000 41 H 0.9103 1.0000 0.0897 1.0020 1.0020 -0.0000 42 C 6.3638 6.0000 -0.3638 3.8781 3.8781 -0.0000 43 H 0.9099 1.0000 0.0901 1.0026 1.0026 -0.0000 44 H 0.9106 1.0000 0.0894 0.9996 0.9996 -0.0000 45 H 0.9103 1.0000 0.0897 1.0020 1.0020 -0.0000 46 C 6.3723 6.0000 -0.3723 3.9078 3.9078 0.0000 47 H 0.9104 1.0000 0.0896 0.9992 0.9992 0.0000 48 H 0.9105 1.0000 0.0895 1.0012 1.0012 0.0000 49 H 0.9108 1.0000 0.0892 1.0003 1.0003 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9232 B( 0-C , 8-H ) : 0.9992 B( 0-C , 9-H ) : 1.0009 B( 0-C , 31-C ) : 0.9109 B( 1-C , 2-O ) : 1.1105 B( 1-C , 4-H ) : 0.4106 B( 1-C , 10-B ) : 0.1077 B( 1-C , 26-C ) : 0.9202 B( 2-O , 5-Li) : 0.1994 B( 2-O , 14-H ) : 0.1629 B( 3-H , 10-B ) : 0.9749 B( 4-H , 10-B ) : 0.5283 B( 5-Li, 7-O ) : 0.1677 B( 5-Li, 17-O ) : 0.1401 B( 6-O , 13-H ) : 0.9869 B( 6-O , 14-H ) : 0.8733 B( 6-O , 16-H ) : 0.1383 B( 7-O , 15-H ) : 0.9719 B( 7-O , 16-H ) : 0.8772 B( 10-B , 11-H ) : 0.9633 B( 10-B , 12-H ) : 0.9676 B( 17-O , 18-H ) : 0.9653 B( 17-O , 19-H ) : 0.8754 B( 19-H , 20-O ) : 0.1499 B( 20-O , 21-H ) : 0.8996 B( 20-O , 22-H ) : 0.9850 B( 21-H , 23-O ) : 0.1294 B( 23-O , 24-H ) : 0.9298 B( 23-O , 25-H ) : 0.9832 B( 26-C , 27-H ) : 1.0050 B( 26-C , 28-H ) : 1.0048 B( 26-C , 29-C ) : 0.9161 B( 29-C , 30-H ) : 0.9958 B( 29-C , 34-C ) : 0.9140 B( 29-C , 36-H ) : 1.0032 B( 31-C , 32-H ) : 0.9996 B( 31-C , 33-H ) : 1.0076 B( 31-C , 34-C ) : 0.9167 B( 34-C , 35-H ) : 0.9929 B( 34-C , 37-C ) : 0.9312 B( 37-C , 38-C ) : 0.8907 B( 37-C , 42-C ) : 0.8901 B( 37-C , 46-C ) : 0.9066 B( 38-C , 39-H ) : 0.9892 B( 38-C , 40-H ) : 0.9942 B( 38-C , 41-H ) : 0.9887 B( 42-C , 43-H ) : 0.9939 B( 42-C , 44-H ) : 0.9895 B( 42-C , 45-H ) : 0.9889 B( 46-C , 47-H ) : 0.9895 B( 46-C , 48-H ) : 0.9928 B( 46-C , 49-H ) : 0.9894 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 3 sec Total time .... 63.690 sec Sum of individual times .... 61.568 sec ( 96.7%) SCF preparation .... 11.665 sec ( 18.3%) Fock matrix formation .... 32.158 sec ( 50.5%) Startup .... 0.387 sec ( 1.2% of F) Split-RI-J .... 3.821 sec ( 11.9% of F) Chain of spheres X .... 17.630 sec ( 54.8% of F) XC integration .... 5.183 sec ( 16.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.270 sec ( 5.2% of XC) Density eval. .... 0.500 sec ( 9.7% of XC) XC-Functional eval. .... 0.020 sec ( 0.4% of XC) XC-Potential eval. .... 0.293 sec ( 5.7% of XC) CPCM terms .... 3.558 sec ( 11.1% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.466 sec ( 2.3%) Total Energy calculation .... 1.789 sec ( 2.8%) Population analysis .... 0.640 sec ( 1.0%) Orbital Transformation .... 1.172 sec ( 1.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 9.305 sec ( 14.6%) SOSCF solution .... 3.374 sec ( 5.3%) Finished LeanSCF after 64.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 149.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- Gaussian's B3LYP functional is recognized, using regular B3LYP params Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.075537946 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -884.679936077019 ------------------------- -------------------- ************************************************************ * Program running with 128 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... eq-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 ... 0.109682 -0.033688 -0.046439 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 : -884.6043981306361275 Eh Basis : AO X Y Z Electronic contribution: 14.976100057 -3.888074234 -8.843138642 Nuclear contribution : -16.232912310 4.985790466 6.873021080 ----------------------------------------- Total Dipole Moment : -1.256812253 1.097716232 -1.970117562 ----------------------------------------- Magnitude (a.u.) : 2.581844529 Magnitude (Debye) : 6.562527261 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.013498 0.006667 0.005719 Rotational constants in MHz : 404.651262 199.862745 171.445709 Dipole components along the rotational axes: x,y,z [a.u.] : 1.233607 1.081972 -1.993357 x,y,z [Debye]: 3.135580 2.750155 -5.066710 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 92.0 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 eq-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 ... 115.187 sec (= 1.920 min) Startup calculation ... 21.513 sec (= 0.359 min) 18.7 % SCF iterations ... 81.239 sec (= 1.354 min) 70.5 % Property calculations ... 12.436 sec (= 0.207 min) 10.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 7 seconds 860 msec ORCA terminated with exit code 0.