***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). cite the ECPs for Ru [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Ru [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 020_Freq_OH.inp | 1> #Calculationg Frequencies for [RuVI(O)(TMC,O)]2++H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "020_Opt_OH.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 2 | 14> Ru 0.00175653156039 -0.00137050790901 -0.01331944132737 newGTO "def2-TZVPP" end | 15> O 0.02364924869395 -0.00110702386031 1.87240000248089 newGTO "def2-TZVP" end | 16> H 0.42954378836330 0.63301851069208 2.47406212400034 newGTO "def2-TZVP" end | 17> N 2.14565711971478 0.00051559273880 0.08069104530656 newGTO "def2-TZVP" end | 18> N 0.15503137076447 2.12876897790653 -0.16536593736305 newGTO "def2-TZVP" end | 19> N -2.14540132408552 0.03241014317637 0.14315971253651 newGTO "def2-TZVP" end | 20> N -0.18842785134060 -2.14126284217688 0.04040394388949 newGTO "def2-TZVP" end | 21> O 0.08251751681963 -0.08985957976364 -1.70029527167588 newGTO "def2-TZVP" end | 22> C 2.81973458080762 -0.32955903594525 -1.19029201200727 | 23> C -2.75794564847973 1.14146823996699 -0.66738405774959 | 24> C -1.89506448062798 1.78056618434596 -1.73343787073106 | 25> C -0.69414008251948 2.62745769231313 -1.30455366225971 | 26> C -0.22255062539223 2.85614423836263 1.06011910085810 | 27> C 2.61194569073198 -0.93368322096757 1.13876318122780 | 28> C 2.15387454149248 -2.37513525415720 0.98293915674906 | 29> C 0.67255154960492 -2.69205603265987 1.11759884499870 | 30> C -1.63277757381199 -2.36867749760495 0.31568293383848 | 31> C -2.48250616949052 -1.32380751731999 -0.36820560781182 | 32> C 2.44869667052591 1.41676533105272 0.41897644869039 | 33> C 1.60900242113229 2.34698720820512 -0.41756183217499 | 34> C 0.12738978755861 -2.79412014939985 -1.24423693439798 | 35> C -2.68131948565158 0.15394446423064 1.51581046727917 | 36> H 3.90838012191799 -0.22614016906293 -1.05077081545651 | 37> H 2.59699051049436 -1.35819315305058 -1.49015363460644 | 38> H 2.48601700742936 0.34254665172747 -1.98824428997691 | 39> H -0.06545246621524 3.93486982814333 0.89796042433235 | 40> H -1.27754215489226 2.68572326216200 1.30060250032489 | 41> H 0.39659104595203 2.54512422535896 1.90972991936460 | 42> H -0.56396174856095 -2.44817221243392 -2.02109566721795 | 43> H 1.14723456161633 -2.56497880767180 -1.56799538612325 | 44> H 0.02506959757874 -3.88504397828899 -1.12104266141373 | 45> H -2.37583543117874 1.10871016178904 1.95798015144806 | 46> H -3.78200199733979 0.11002468062886 1.46106991696880 | 47> H -2.31292128888563 -0.65305194894885 2.15599999336758 | 48> H -3.66669436808562 0.73417355752276 -1.13768180207829 | 49> H -3.08545721882963 1.91001459173540 0.04485461343677 | 50> H -2.56339733523154 2.47213803180646 -2.27530758075701 | 51> H -1.59405894579374 1.02948729705557 -2.47710873848604 | 52> H -0.03744572123173 2.73387601666686 -2.17811344493991 | 53> H -1.03154553714590 3.63785529207475 -1.02867531636736 | 54> H 1.87553935625800 3.39408010926116 -0.19658730202769 | 55> H 1.79402361101222 2.17697710318124 -1.48576454848365 | 56> H 3.51913986266937 1.61895390641874 0.24425148360006 | 57> H 2.26157189163448 1.56111776645124 1.49234121481594 | 58> H 3.71538638625699 -0.90717186132254 1.13600965148345 | 59> H 2.27823501980952 -0.53529304434838 2.10488454503527 | 60> H 2.64511479340690 -2.92370764843577 1.80377816276083 | 61> H 2.56968211733485 -2.82240495590759 0.06734081003331 | 62> H 0.54309430342713 -3.78850397346359 1.11799215564701 | 63> H 0.28879065185675 -2.30606313960921 2.07038921841561 | 64> H -1.92486441965398 -3.37215636074929 -0.03321733218108 | 65> H -1.78130998683072 -2.34711022271918 1.40242482421125 | 66> H -3.54970490422093 -1.53190384125843 -0.17738431167074 | 67> H -2.32680480875029 -1.32935674681808 -1.45717814364001 | 68> * | 69> | 70> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru 0.001757 -0.001371 -0.013319 O 0.023649 -0.001107 1.872400 H 0.429544 0.633019 2.474062 N 2.145657 0.000516 0.080691 N 0.155031 2.128769 -0.165366 N -2.145401 0.032410 0.143160 N -0.188428 -2.141263 0.040404 O 0.082518 -0.089860 -1.700295 C 2.819735 -0.329559 -1.190292 C -2.757946 1.141468 -0.667384 C -1.895064 1.780566 -1.733438 C -0.694140 2.627458 -1.304554 C -0.222551 2.856144 1.060119 C 2.611946 -0.933683 1.138763 C 2.153875 -2.375135 0.982939 C 0.672552 -2.692056 1.117599 C -1.632778 -2.368677 0.315683 C -2.482506 -1.323808 -0.368206 C 2.448697 1.416765 0.418976 C 1.609002 2.346987 -0.417562 C 0.127390 -2.794120 -1.244237 C -2.681319 0.153944 1.515810 H 3.908380 -0.226140 -1.050771 H 2.596991 -1.358193 -1.490154 H 2.486017 0.342547 -1.988244 H -0.065452 3.934870 0.897960 H -1.277542 2.685723 1.300603 H 0.396591 2.545124 1.909730 H -0.563962 -2.448172 -2.021096 H 1.147235 -2.564979 -1.567995 H 0.025070 -3.885044 -1.121043 H -2.375835 1.108710 1.957980 H -3.782002 0.110025 1.461070 H -2.312921 -0.653052 2.156000 H -3.666694 0.734174 -1.137682 H -3.085457 1.910015 0.044855 H -2.563397 2.472138 -2.275308 H -1.594059 1.029487 -2.477109 H -0.037446 2.733876 -2.178113 H -1.031546 3.637855 -1.028675 H 1.875539 3.394080 -0.196587 H 1.794024 2.176977 -1.485765 H 3.519140 1.618954 0.244251 H 2.261572 1.561118 1.492341 H 3.715386 -0.907172 1.136010 H 2.278235 -0.535293 2.104885 H 2.645115 -2.923708 1.803778 H 2.569682 -2.822405 0.067341 H 0.543094 -3.788504 1.117992 H 0.288791 -2.306063 2.070389 H -1.924864 -3.372156 -0.033217 H -1.781310 -2.347110 1.402425 H -3.549705 -1.531904 -0.177384 H -2.326805 -1.329357 -1.457178 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 0.003319 -0.002590 -0.025170 1 O 8.0000 0 15.999 0.044691 -0.002092 3.538323 2 H 1.0000 0 1.008 0.811720 1.196232 4.675300 3 N 7.0000 0 14.007 4.054704 0.000974 0.152484 4 N 7.0000 0 14.007 0.292967 4.022790 -0.312496 5 N 7.0000 0 14.007 -4.054221 0.061246 0.270533 6 N 7.0000 0 14.007 -0.356077 -4.046400 0.076352 7 O 8.0000 0 15.999 0.155936 -0.169810 -3.213092 8 C 6.0000 0 12.011 5.328526 -0.622776 -2.249326 9 C 6.0000 0 12.011 -5.211762 2.157062 -1.261173 10 C 6.0000 0 12.011 -3.581153 3.364782 -3.275723 11 C 6.0000 0 12.011 -1.311735 4.965175 -2.465249 12 C 6.0000 0 12.011 -0.420560 5.397330 2.003335 13 C 6.0000 0 12.011 4.935862 -1.764406 2.151951 14 C 6.0000 0 12.011 4.070233 -4.488355 1.857486 15 C 6.0000 0 12.011 1.270938 -5.087249 2.111956 16 C 6.0000 0 12.011 -3.085502 -4.476152 0.596554 17 C 6.0000 0 12.011 -4.691257 -2.501634 -0.695808 18 C 6.0000 0 12.011 4.627366 2.677298 0.791751 19 C 6.0000 0 12.011 3.040574 4.435163 -0.789078 20 C 6.0000 0 12.011 0.240732 -5.280122 -2.351267 21 C 6.0000 0 12.011 -5.066960 0.290913 2.864467 22 H 1.0000 0 1.008 7.385768 -0.427343 -1.985669 23 H 1.0000 0 1.008 4.907601 -2.566613 -2.815982 24 H 1.0000 0 1.008 4.697891 0.647319 -3.757237 25 H 1.0000 0 1.008 -0.123687 7.435826 1.696899 26 H 1.0000 0 1.008 -2.414205 5.075281 2.457783 27 H 1.0000 0 1.008 0.749448 4.809588 3.608867 28 H 1.0000 0 1.008 -1.065733 -4.626375 -3.819317 29 H 1.0000 0 1.008 2.167959 -4.847107 -2.963082 30 H 1.0000 0 1.008 0.047375 -7.341669 -2.118464 31 H 1.0000 0 1.008 -4.489678 2.095159 3.700046 32 H 1.0000 0 1.008 -7.146948 0.207917 2.761022 33 H 1.0000 0 1.008 -4.370788 -1.234089 4.074250 34 H 1.0000 0 1.008 -6.929048 1.387387 -2.149907 35 H 1.0000 0 1.008 -5.830669 3.609404 0.084763 36 H 1.0000 0 1.008 -4.844119 4.671664 -4.299708 37 H 1.0000 0 1.008 -3.012335 1.945449 -4.681057 38 H 1.0000 0 1.008 -0.070762 5.166277 -4.116038 39 H 1.0000 0 1.008 -1.949339 6.874550 -1.943915 40 H 1.0000 0 1.008 3.544256 6.413882 -0.371496 41 H 1.0000 0 1.008 3.390213 4.113891 -2.807688 42 H 1.0000 0 1.008 6.650211 3.059380 0.461568 43 H 1.0000 0 1.008 4.273752 2.950085 2.820116 44 H 1.0000 0 1.008 7.021063 -1.714306 2.146747 45 H 1.0000 0 1.008 4.305240 -1.011557 3.977655 46 H 1.0000 0 1.008 4.998543 -5.525007 3.408647 47 H 1.0000 0 1.008 4.855995 -5.333572 0.127256 48 H 1.0000 0 1.008 1.026299 -7.159235 2.112699 49 H 1.0000 0 1.008 0.545735 -4.357828 3.912469 50 H 1.0000 0 1.008 -3.637467 -6.372452 -0.062772 51 H 1.0000 0 1.008 -3.366188 -4.435396 2.650199 52 H 1.0000 0 1.008 -6.707970 -2.894879 -0.335208 53 H 1.0000 0 1.008 -4.397024 -2.512120 -2.753668 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.885846542337 0.00000000 0.00000000 H 2 1 0 0.963775326192 128.99225266 0.00000000 N 1 2 3 2.145961616819 86.82401148 57.77552934 N 1 2 3 2.141052438013 94.01628358 331.98807498 N 1 2 3 2.153117208849 86.49727006 238.72567375 N 1 2 3 2.148998721237 88.63445088 152.92058732 O 1 2 3 1.691224439499 175.46815452 99.15871320 C 4 1 2 1.476051359551 114.72851650 165.72875199 C 6 1 2 1.504061705833 112.24306439 127.82985393 C 10 6 1 1.513103044910 117.31508060 16.87348584 C 5 1 2 1.505832415478 110.04981843 217.94846945 C 5 1 2 1.474264736148 114.42494044 340.70553610 C 4 1 2 1.486495576786 110.12147448 42.04376931 C 14 4 1 1.520491456193 115.36227731 57.67817702 C 7 1 2 1.484926773451 109.64388817 320.26415544 C 7 1 2 1.487831330700 104.04832129 80.02847821 C 6 1 2 1.488106350464 100.75636713 248.60154685 C 4 1 2 1.487290591906 102.37787551 282.92000943 C 5 1 2 1.491728454077 103.13948167 98.39315016 C 7 1 2 1.475217147000 113.57560716 196.64826355 C 6 1 2 1.478563140886 115.48119900 4.84184662 H 9 4 1 1.102411329992 108.72453228 175.78812874 H 9 4 1 1.094358287053 110.68180543 295.35667961 H 9 4 1 1.095363552479 110.54417678 55.43473963 H 13 5 1 1.102099889319 108.91122061 177.35508116 H 13 5 1 1.095391574673 110.63436418 296.86442862 H 13 5 1 1.096315830683 111.07461919 58.37128197 H 21 7 1 1.095972815513 110.03060224 298.67636659 H 21 7 1 1.094261692981 111.37677618 58.63881231 H 21 7 1 1.102615549778 108.70499909 178.83477170 H 22 6 1 1.095633184222 110.19610502 63.08047381 H 22 6 1 1.102917706257 108.20234209 182.71400609 H 22 6 1 1.093984950344 111.13582497 303.11389213 H 10 6 1 1.101314288500 107.06637541 139.71050711 H 10 6 1 1.097821136735 106.74312532 253.84682444 H 11 10 6 1.103885504654 105.37851721 173.61408440 H 11 10 6 1.098985981021 110.13844520 60.65449566 H 12 5 1 1.098034169697 107.25920958 263.98429294 H 12 5 1 1.100388391500 106.69838296 149.49971674 H 20 5 1 1.102848685995 109.91211955 198.10746227 H 20 5 1 1.097357425657 107.83315125 81.15415595 H 19 4 1 1.103294004806 109.64375877 194.53785425 H 19 4 1 1.099074715222 108.21034187 77.91949922 H 14 4 1 1.103762566251 107.26076480 179.17148294 H 14 4 1 1.097026906835 107.65023532 294.37742768 H 15 14 4 1.102735385601 105.13622969 176.20811431 H 15 14 4 1.100575512512 110.89815394 63.92651429 H 16 7 1 1.104064047134 107.49583378 179.63782176 H 16 7 1 1.097302344754 107.25513872 63.78303757 H 17 7 1 1.101823919653 109.75297285 156.99371050 H 17 7 1 1.097057410236 108.16234436 273.63840471 H 18 6 1 1.103915751544 109.35366115 169.64565313 H 18 6 1 1.100061312597 108.22233740 286.91658750 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.563733495619 0.00000000 0.00000000 H 2 1 0 1.821271421133 128.99225266 0.00000000 N 1 2 3 4.055279749695 86.82401148 57.77552934 N 1 2 3 4.046002746208 94.01628358 331.98807498 N 1 2 3 4.068801858958 86.49727006 238.72567375 N 1 2 3 4.061019045284 88.63445088 152.92058732 O 1 2 3 3.195951021647 175.46815452 99.15871320 C 4 1 2 2.789332829154 114.72851650 165.72875199 C 6 1 2 2.842264712543 112.24306439 127.82985393 C 10 6 1 2.859350367282 117.31508060 16.87348584 C 5 1 2 2.845610868834 110.04981843 217.94846945 C 5 1 2 2.785956600217 114.42494044 340.70553610 C 4 1 2 2.809069539411 110.12147448 42.04376931 C 14 4 1 2.873312441172 115.36227731 57.67817702 C 7 1 2 2.806104930749 109.64388817 320.26415544 C 7 1 2 2.811593748492 104.04832129 80.02847821 C 6 1 2 2.812113460527 100.75636713 248.60154685 C 4 1 2 2.810571900260 102.37787551 282.92000943 C 5 1 2 2.818958244383 103.13948167 98.39315016 C 7 1 2 2.787756395894 113.57560716 196.64826355 C 6 1 2 2.794079407985 115.48119900 4.84184662 H 9 4 1 2.083255500616 108.72453228 175.78812874 H 9 4 1 2.068037454916 110.68180543 295.35667961 H 9 4 1 2.069937131265 110.54417678 55.43473963 H 13 5 1 2.082666963038 108.91122061 177.35508116 H 13 5 1 2.069990085537 110.63436418 296.86442862 H 13 5 1 2.071736676274 111.07461919 58.37128197 H 21 7 1 2.071088471543 110.03060224 298.67636659 H 21 7 1 2.067854918575 111.37677618 58.63881231 H 21 7 1 2.083641420083 108.70499909 178.83477170 H 22 6 1 2.070446661416 110.19610502 63.08047381 H 22 6 1 2.084212413079 108.20234209 182.71400609 H 22 6 1 2.067331950781 111.13582497 303.11389213 H 10 6 1 2.081182392639 107.06637541 139.71050711 H 10 6 1 2.074581292460 106.74312532 253.84682444 H 11 10 6 2.086041287002 105.37851721 173.61408440 H 11 10 6 2.076782529149 110.13844520 60.65449566 H 12 5 1 2.074983866414 107.25920958 263.98429294 H 12 5 1 2.079432700881 106.69838296 149.49971674 H 20 5 1 2.084081983686 109.91211955 198.10746227 H 20 5 1 2.073705005516 107.83315125 81.15415595 H 19 4 1 2.084923514280 109.64375877 194.53785425 H 19 4 1 2.076950212487 108.21034187 77.91949922 H 14 4 1 2.085808967089 107.26076480 179.17148294 H 14 4 1 2.073080415460 107.65023532 294.37742768 H 15 14 4 2.083867876969 105.13622969 176.20811431 H 15 14 4 2.079786308347 110.89815394 63.92651429 H 16 7 1 2.086378683392 107.49583378 179.63782176 H 16 7 1 2.073600917694 107.25513872 63.78303757 H 17 7 1 2.082145455948 109.75297285 156.99371050 H 17 7 1 2.073138058535 108.16234436 273.63840471 H 18 6 1 2.086098445341 109.35366115 169.64565313 H 18 6 1 2.078814611330 108.22233740 286.91658750 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Ru : 7s7p5d2f1g contracted to 6s4p3d2f1g pattern {211111/4111/311/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Ru : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Ru ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 0Ru ECP group => 1 ORCA finished by error termination in GTOInt Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_gtoint_mpi 020_Freq_OH.int.tmp 020_Freq_OH [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). cite the ECPs for Ru [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Ru [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 020_Freq_OH.inp | 1> #Calculationg Frequencies for [RuVI(O)(TMC,O)]2++H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "020_Opt_OH.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 2 | 14> Ru 0.00175653156039 -0.00137050790901 -0.01331944132737 newGTO "def2-TZVPP" end | 15> O 0.02364924869395 -0.00110702386031 1.87240000248089 newGTO "def2-TZVP" end | 16> H 0.42954378836330 0.63301851069208 2.47406212400034 newGTO "def2-TZVP" end | 17> N 2.14565711971478 0.00051559273880 0.08069104530656 newGTO "def2-TZVP" end | 18> N 0.15503137076447 2.12876897790653 -0.16536593736305 newGTO "def2-TZVP" end | 19> N -2.14540132408552 0.03241014317637 0.14315971253651 newGTO "def2-TZVP" end | 20> N -0.18842785134060 -2.14126284217688 0.04040394388949 newGTO "def2-TZVP" end | 21> O 0.08251751681963 -0.08985957976364 -1.70029527167588 newGTO "def2-TZVP" end | 22> C 2.81973458080762 -0.32955903594525 -1.19029201200727 | 23> C -2.75794564847973 1.14146823996699 -0.66738405774959 | 24> C -1.89506448062798 1.78056618434596 -1.73343787073106 | 25> C -0.69414008251948 2.62745769231313 -1.30455366225971 | 26> C -0.22255062539223 2.85614423836263 1.06011910085810 | 27> C 2.61194569073198 -0.93368322096757 1.13876318122780 | 28> C 2.15387454149248 -2.37513525415720 0.98293915674906 | 29> C 0.67255154960492 -2.69205603265987 1.11759884499870 | 30> C -1.63277757381199 -2.36867749760495 0.31568293383848 | 31> C -2.48250616949052 -1.32380751731999 -0.36820560781182 | 32> C 2.44869667052591 1.41676533105272 0.41897644869039 | 33> C 1.60900242113229 2.34698720820512 -0.41756183217499 | 34> C 0.12738978755861 -2.79412014939985 -1.24423693439798 | 35> C -2.68131948565158 0.15394446423064 1.51581046727917 | 36> H 3.90838012191799 -0.22614016906293 -1.05077081545651 | 37> H 2.59699051049436 -1.35819315305058 -1.49015363460644 | 38> H 2.48601700742936 0.34254665172747 -1.98824428997691 | 39> H -0.06545246621524 3.93486982814333 0.89796042433235 | 40> H -1.27754215489226 2.68572326216200 1.30060250032489 | 41> H 0.39659104595203 2.54512422535896 1.90972991936460 | 42> H -0.56396174856095 -2.44817221243392 -2.02109566721795 | 43> H 1.14723456161633 -2.56497880767180 -1.56799538612325 | 44> H 0.02506959757874 -3.88504397828899 -1.12104266141373 | 45> H -2.37583543117874 1.10871016178904 1.95798015144806 | 46> H -3.78200199733979 0.11002468062886 1.46106991696880 | 47> H -2.31292128888563 -0.65305194894885 2.15599999336758 | 48> H -3.66669436808562 0.73417355752276 -1.13768180207829 | 49> H -3.08545721882963 1.91001459173540 0.04485461343677 | 50> H -2.56339733523154 2.47213803180646 -2.27530758075701 | 51> H -1.59405894579374 1.02948729705557 -2.47710873848604 | 52> H -0.03744572123173 2.73387601666686 -2.17811344493991 | 53> H -1.03154553714590 3.63785529207475 -1.02867531636736 | 54> H 1.87553935625800 3.39408010926116 -0.19658730202769 | 55> H 1.79402361101222 2.17697710318124 -1.48576454848365 | 56> H 3.51913986266937 1.61895390641874 0.24425148360006 | 57> H 2.26157189163448 1.56111776645124 1.49234121481594 | 58> H 3.71538638625699 -0.90717186132254 1.13600965148345 | 59> H 2.27823501980952 -0.53529304434838 2.10488454503527 | 60> H 2.64511479340690 -2.92370764843577 1.80377816276083 | 61> H 2.56968211733485 -2.82240495590759 0.06734081003331 | 62> H 0.54309430342713 -3.78850397346359 1.11799215564701 | 63> H 0.28879065185675 -2.30606313960921 2.07038921841561 | 64> H -1.92486441965398 -3.37215636074929 -0.03321733218108 | 65> H -1.78130998683072 -2.34711022271918 1.40242482421125 | 66> H -3.54970490422093 -1.53190384125843 -0.17738431167074 | 67> H -2.32680480875029 -1.32935674681808 -1.45717814364001 | 68> * | 69> | 70> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru 0.001757 -0.001371 -0.013319 O 0.023649 -0.001107 1.872400 H 0.429544 0.633019 2.474062 N 2.145657 0.000516 0.080691 N 0.155031 2.128769 -0.165366 N -2.145401 0.032410 0.143160 N -0.188428 -2.141263 0.040404 O 0.082518 -0.089860 -1.700295 C 2.819735 -0.329559 -1.190292 C -2.757946 1.141468 -0.667384 C -1.895064 1.780566 -1.733438 C -0.694140 2.627458 -1.304554 C -0.222551 2.856144 1.060119 C 2.611946 -0.933683 1.138763 C 2.153875 -2.375135 0.982939 C 0.672552 -2.692056 1.117599 C -1.632778 -2.368677 0.315683 C -2.482506 -1.323808 -0.368206 C 2.448697 1.416765 0.418976 C 1.609002 2.346987 -0.417562 C 0.127390 -2.794120 -1.244237 C -2.681319 0.153944 1.515810 H 3.908380 -0.226140 -1.050771 H 2.596991 -1.358193 -1.490154 H 2.486017 0.342547 -1.988244 H -0.065452 3.934870 0.897960 H -1.277542 2.685723 1.300603 H 0.396591 2.545124 1.909730 H -0.563962 -2.448172 -2.021096 H 1.147235 -2.564979 -1.567995 H 0.025070 -3.885044 -1.121043 H -2.375835 1.108710 1.957980 H -3.782002 0.110025 1.461070 H -2.312921 -0.653052 2.156000 H -3.666694 0.734174 -1.137682 H -3.085457 1.910015 0.044855 H -2.563397 2.472138 -2.275308 H -1.594059 1.029487 -2.477109 H -0.037446 2.733876 -2.178113 H -1.031546 3.637855 -1.028675 H 1.875539 3.394080 -0.196587 H 1.794024 2.176977 -1.485765 H 3.519140 1.618954 0.244251 H 2.261572 1.561118 1.492341 H 3.715386 -0.907172 1.136010 H 2.278235 -0.535293 2.104885 H 2.645115 -2.923708 1.803778 H 2.569682 -2.822405 0.067341 H 0.543094 -3.788504 1.117992 H 0.288791 -2.306063 2.070389 H -1.924864 -3.372156 -0.033217 H -1.781310 -2.347110 1.402425 H -3.549705 -1.531904 -0.177384 H -2.326805 -1.329357 -1.457178 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 0.003319 -0.002590 -0.025170 1 O 8.0000 0 15.999 0.044691 -0.002092 3.538323 2 H 1.0000 0 1.008 0.811720 1.196232 4.675300 3 N 7.0000 0 14.007 4.054704 0.000974 0.152484 4 N 7.0000 0 14.007 0.292967 4.022790 -0.312496 5 N 7.0000 0 14.007 -4.054221 0.061246 0.270533 6 N 7.0000 0 14.007 -0.356077 -4.046400 0.076352 7 O 8.0000 0 15.999 0.155936 -0.169810 -3.213092 8 C 6.0000 0 12.011 5.328526 -0.622776 -2.249326 9 C 6.0000 0 12.011 -5.211762 2.157062 -1.261173 10 C 6.0000 0 12.011 -3.581153 3.364782 -3.275723 11 C 6.0000 0 12.011 -1.311735 4.965175 -2.465249 12 C 6.0000 0 12.011 -0.420560 5.397330 2.003335 13 C 6.0000 0 12.011 4.935862 -1.764406 2.151951 14 C 6.0000 0 12.011 4.070233 -4.488355 1.857486 15 C 6.0000 0 12.011 1.270938 -5.087249 2.111956 16 C 6.0000 0 12.011 -3.085502 -4.476152 0.596554 17 C 6.0000 0 12.011 -4.691257 -2.501634 -0.695808 18 C 6.0000 0 12.011 4.627366 2.677298 0.791751 19 C 6.0000 0 12.011 3.040574 4.435163 -0.789078 20 C 6.0000 0 12.011 0.240732 -5.280122 -2.351267 21 C 6.0000 0 12.011 -5.066960 0.290913 2.864467 22 H 1.0000 0 1.008 7.385768 -0.427343 -1.985669 23 H 1.0000 0 1.008 4.907601 -2.566613 -2.815982 24 H 1.0000 0 1.008 4.697891 0.647319 -3.757237 25 H 1.0000 0 1.008 -0.123687 7.435826 1.696899 26 H 1.0000 0 1.008 -2.414205 5.075281 2.457783 27 H 1.0000 0 1.008 0.749448 4.809588 3.608867 28 H 1.0000 0 1.008 -1.065733 -4.626375 -3.819317 29 H 1.0000 0 1.008 2.167959 -4.847107 -2.963082 30 H 1.0000 0 1.008 0.047375 -7.341669 -2.118464 31 H 1.0000 0 1.008 -4.489678 2.095159 3.700046 32 H 1.0000 0 1.008 -7.146948 0.207917 2.761022 33 H 1.0000 0 1.008 -4.370788 -1.234089 4.074250 34 H 1.0000 0 1.008 -6.929048 1.387387 -2.149907 35 H 1.0000 0 1.008 -5.830669 3.609404 0.084763 36 H 1.0000 0 1.008 -4.844119 4.671664 -4.299708 37 H 1.0000 0 1.008 -3.012335 1.945449 -4.681057 38 H 1.0000 0 1.008 -0.070762 5.166277 -4.116038 39 H 1.0000 0 1.008 -1.949339 6.874550 -1.943915 40 H 1.0000 0 1.008 3.544256 6.413882 -0.371496 41 H 1.0000 0 1.008 3.390213 4.113891 -2.807688 42 H 1.0000 0 1.008 6.650211 3.059380 0.461568 43 H 1.0000 0 1.008 4.273752 2.950085 2.820116 44 H 1.0000 0 1.008 7.021063 -1.714306 2.146747 45 H 1.0000 0 1.008 4.305240 -1.011557 3.977655 46 H 1.0000 0 1.008 4.998543 -5.525007 3.408647 47 H 1.0000 0 1.008 4.855995 -5.333572 0.127256 48 H 1.0000 0 1.008 1.026299 -7.159235 2.112699 49 H 1.0000 0 1.008 0.545735 -4.357828 3.912469 50 H 1.0000 0 1.008 -3.637467 -6.372452 -0.062772 51 H 1.0000 0 1.008 -3.366188 -4.435396 2.650199 52 H 1.0000 0 1.008 -6.707970 -2.894879 -0.335208 53 H 1.0000 0 1.008 -4.397024 -2.512120 -2.753668 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.885846542337 0.00000000 0.00000000 H 2 1 0 0.963775326192 128.99225266 0.00000000 N 1 2 3 2.145961616819 86.82401148 57.77552934 N 1 2 3 2.141052438013 94.01628358 331.98807498 N 1 2 3 2.153117208849 86.49727006 238.72567375 N 1 2 3 2.148998721237 88.63445088 152.92058732 O 1 2 3 1.691224439499 175.46815452 99.15871320 C 4 1 2 1.476051359551 114.72851650 165.72875199 C 6 1 2 1.504061705833 112.24306439 127.82985393 C 10 6 1 1.513103044910 117.31508060 16.87348584 C 5 1 2 1.505832415478 110.04981843 217.94846945 C 5 1 2 1.474264736148 114.42494044 340.70553610 C 4 1 2 1.486495576786 110.12147448 42.04376931 C 14 4 1 1.520491456193 115.36227731 57.67817702 C 7 1 2 1.484926773451 109.64388817 320.26415544 C 7 1 2 1.487831330700 104.04832129 80.02847821 C 6 1 2 1.488106350464 100.75636713 248.60154685 C 4 1 2 1.487290591906 102.37787551 282.92000943 C 5 1 2 1.491728454077 103.13948167 98.39315016 C 7 1 2 1.475217147000 113.57560716 196.64826355 C 6 1 2 1.478563140886 115.48119900 4.84184662 H 9 4 1 1.102411329992 108.72453228 175.78812874 H 9 4 1 1.094358287053 110.68180543 295.35667961 H 9 4 1 1.095363552479 110.54417678 55.43473963 H 13 5 1 1.102099889319 108.91122061 177.35508116 H 13 5 1 1.095391574673 110.63436418 296.86442862 H 13 5 1 1.096315830683 111.07461919 58.37128197 H 21 7 1 1.095972815513 110.03060224 298.67636659 H 21 7 1 1.094261692981 111.37677618 58.63881231 H 21 7 1 1.102615549778 108.70499909 178.83477170 H 22 6 1 1.095633184222 110.19610502 63.08047381 H 22 6 1 1.102917706257 108.20234209 182.71400609 H 22 6 1 1.093984950344 111.13582497 303.11389213 H 10 6 1 1.101314288500 107.06637541 139.71050711 H 10 6 1 1.097821136735 106.74312532 253.84682444 H 11 10 6 1.103885504654 105.37851721 173.61408440 H 11 10 6 1.098985981021 110.13844520 60.65449566 H 12 5 1 1.098034169697 107.25920958 263.98429294 H 12 5 1 1.100388391500 106.69838296 149.49971674 H 20 5 1 1.102848685995 109.91211955 198.10746227 H 20 5 1 1.097357425657 107.83315125 81.15415595 H 19 4 1 1.103294004806 109.64375877 194.53785425 H 19 4 1 1.099074715222 108.21034187 77.91949922 H 14 4 1 1.103762566251 107.26076480 179.17148294 H 14 4 1 1.097026906835 107.65023532 294.37742768 H 15 14 4 1.102735385601 105.13622969 176.20811431 H 15 14 4 1.100575512512 110.89815394 63.92651429 H 16 7 1 1.104064047134 107.49583378 179.63782176 H 16 7 1 1.097302344754 107.25513872 63.78303757 H 17 7 1 1.101823919653 109.75297285 156.99371050 H 17 7 1 1.097057410236 108.16234436 273.63840471 H 18 6 1 1.103915751544 109.35366115 169.64565313 H 18 6 1 1.100061312597 108.22233740 286.91658750 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.563733495619 0.00000000 0.00000000 H 2 1 0 1.821271421133 128.99225266 0.00000000 N 1 2 3 4.055279749695 86.82401148 57.77552934 N 1 2 3 4.046002746208 94.01628358 331.98807498 N 1 2 3 4.068801858958 86.49727006 238.72567375 N 1 2 3 4.061019045284 88.63445088 152.92058732 O 1 2 3 3.195951021647 175.46815452 99.15871320 C 4 1 2 2.789332829154 114.72851650 165.72875199 C 6 1 2 2.842264712543 112.24306439 127.82985393 C 10 6 1 2.859350367282 117.31508060 16.87348584 C 5 1 2 2.845610868834 110.04981843 217.94846945 C 5 1 2 2.785956600217 114.42494044 340.70553610 C 4 1 2 2.809069539411 110.12147448 42.04376931 C 14 4 1 2.873312441172 115.36227731 57.67817702 C 7 1 2 2.806104930749 109.64388817 320.26415544 C 7 1 2 2.811593748492 104.04832129 80.02847821 C 6 1 2 2.812113460527 100.75636713 248.60154685 C 4 1 2 2.810571900260 102.37787551 282.92000943 C 5 1 2 2.818958244383 103.13948167 98.39315016 C 7 1 2 2.787756395894 113.57560716 196.64826355 C 6 1 2 2.794079407985 115.48119900 4.84184662 H 9 4 1 2.083255500616 108.72453228 175.78812874 H 9 4 1 2.068037454916 110.68180543 295.35667961 H 9 4 1 2.069937131265 110.54417678 55.43473963 H 13 5 1 2.082666963038 108.91122061 177.35508116 H 13 5 1 2.069990085537 110.63436418 296.86442862 H 13 5 1 2.071736676274 111.07461919 58.37128197 H 21 7 1 2.071088471543 110.03060224 298.67636659 H 21 7 1 2.067854918575 111.37677618 58.63881231 H 21 7 1 2.083641420083 108.70499909 178.83477170 H 22 6 1 2.070446661416 110.19610502 63.08047381 H 22 6 1 2.084212413079 108.20234209 182.71400609 H 22 6 1 2.067331950781 111.13582497 303.11389213 H 10 6 1 2.081182392639 107.06637541 139.71050711 H 10 6 1 2.074581292460 106.74312532 253.84682444 H 11 10 6 2.086041287002 105.37851721 173.61408440 H 11 10 6 2.076782529149 110.13844520 60.65449566 H 12 5 1 2.074983866414 107.25920958 263.98429294 H 12 5 1 2.079432700881 106.69838296 149.49971674 H 20 5 1 2.084081983686 109.91211955 198.10746227 H 20 5 1 2.073705005516 107.83315125 81.15415595 H 19 4 1 2.084923514280 109.64375877 194.53785425 H 19 4 1 2.076950212487 108.21034187 77.91949922 H 14 4 1 2.085808967089 107.26076480 179.17148294 H 14 4 1 2.073080415460 107.65023532 294.37742768 H 15 14 4 2.083867876969 105.13622969 176.20811431 H 15 14 4 2.079786308347 110.89815394 63.92651429 H 16 7 1 2.086378683392 107.49583378 179.63782176 H 16 7 1 2.073600917694 107.25513872 63.78303757 H 17 7 1 2.082145455948 109.75297285 156.99371050 H 17 7 1 2.073138058535 108.16234436 273.63840471 H 18 6 1 2.086098445341 109.35366115 169.64565313 H 18 6 1 2.078814611330 108.22233740 286.91658750 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Ru : 7s7p5d2f1g contracted to 6s4p3d2f1g pattern {211111/4111/311/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Ru : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Ru ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 0Ru ECP group => 1 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 444 # of primitive gaussian functions ... 824 # of contracted shells ... 234 # of contracted basis functions ... 508 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 771 # of primitive gaussian functions ... 2027 # of contracted shells ... 488 # of contracted aux-basis functions ... 1432 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 2.82 Integral package used ... LIBINT One Electron integrals ECP integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 24637 of 27495 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.019 sec) Shell pair data done in ( 0.028 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 3.182 sec ( 0.053 min) One electron matrix time ... 2.573 sec ( 0.043 min) = 80.8% Schwartz matrix evaluation time ... 0.351 sec ( 0.006 min) = 11.0% Two index repulsion integral time ... 0.071 sec ( 0.001 min) = 2.2% Cholesky decomposition of V ... 0.129 sec ( 0.002 min) = 4.1% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1432 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 020_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 2 Number of Electrons NEL .... 175 Basis Dimension Dim .... 508 Nuclear Repulsion ENuc .... 2477.8310603252 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT 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 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.685e-04 Time for diagonalization ... 0.047 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.045 sec Total time needed ... 0.094 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 020_Opt_OH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 62906 ( 0.0 sec) # of grid points (after weights+screening) ... 53705 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 53705 Total number of batches ... 866 Average number of points per batch ... 62 Average number of grid points per atom ... 995 Average number of shells per batch ... 187.88 (80.29%) Average number of basis functions per batch ... 423.23 (83.31%) Average number of large shells per batch ... 137.95 (73.42%) Average number of large basis fcns per batch ... 302.05 (71.37%) Maximum spatial batch extension ... 3.95, 3.33, 6.09 au Average spatial batch extension ... 0.10, 0.10, 0.11 au Time for grid setup = 0.280 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 23320 ( 0.1 sec) # of grid points (after weights+screening) ... 20049 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 20049 Total number of batches ... 340 Average number of points per batch ... 58 Average number of grid points per atom ... 371 Average number of shells per batch ... 187.57 (80.16%) Average number of basis functions per batch ... 424.87 (83.64%) Average number of large shells per batch ... 140.17 (74.73%) Average number of large basis fcns per batch ... 309.04 (72.74%) Maximum spatial batch extension ... 3.93, 4.22, 5.05 au Average spatial batch extension ... 0.12, 0.12, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 29984 ( 0.0 sec) # of grid points (after weights+screening) ... 25748 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 25748 Total number of batches ... 425 Average number of points per batch ... 60 Average number of grid points per atom ... 477 Average number of shells per batch ... 189.36 (80.92%) Average number of basis functions per batch ... 428.64 (84.38%) Average number of large shells per batch ... 140.79 (74.35%) Average number of large basis fcns per batch ... 311.29 (72.62%) Maximum spatial batch extension ... 3.69, 4.13, 4.23 au Average spatial batch extension ... 0.13, 0.11, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 54284 ( 0.0 sec) # of grid points (after weights+screening) ... 46473 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 46473 Total number of batches ... 755 Average number of points per batch ... 61 Average number of grid points per atom ... 861 Average number of shells per batch ... 187.94 (80.32%) Average number of basis functions per batch ... 423.78 (83.42%) Average number of large shells per batch ... 139.22 (74.08%) Average number of large basis fcns per batch ... 306.00 (72.21%) Maximum spatial batch extension ... 4.50, 3.69, 6.40 au Average spatial batch extension ... 0.11, 0.11, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.082 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Ru used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1364 GEPOL Volume ... 2509.1965 GEPOL Surface-area ... 1044.2015 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -1015.20407325 -1015.2040732547 0.000001 0.000001 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 246756 ( 0.0 sec) # of grid points (after weights+screening) ... 205206 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 205206 Total number of batches ... 3232 Average number of points per batch ... 63 Average number of grid points per atom ... 3800 Average number of shells per batch ... 176.22 (75.31%) Average number of basis functions per batch ... 391.96 (77.16%) Average number of large shells per batch ... 126.67 (71.88%) Average number of large basis fcns per batch ... 273.55 (69.79%) Maximum spatial batch extension ... 10.06, 11.32, 12.58 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.3 sec Final integration ... done ( 1.7 sec) Change in XC energy ... -0.000217314 Integrated number of electrons ... 174.999356062 Previous integrated no of electrons ... 175.001989225 Old exchange energy = -15.757564679 Eh New exchange energy = -15.756986522 Eh Exchange energy change after final integration = 0.000578157 Eh Total energy after final integration = -1015.203712412 Eh Final COS-X integration done in = 10.458 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1015.20371241 Eh -27625.09745 eV Components: Nuclear Repulsion : 2477.83106033 Eh 67425.21098 eV Electronic Energy : -3493.03477274 Eh -95050.30843 eV One Electron Energy: -6300.08318446 Eh -171433.97898 eV Two Electron Energy: 2807.04841172 Eh 76383.67055 eV CPCM Dielectric : -0.24326890 Eh -6.61968 eV Virial components: Potential Energy : -1962.40091707 Eh -53399.64374 eV Kinetic Energy : 947.19720466 Eh 25774.54629 eV Virial Ratio : 2.07179762 DFT components: N(Alpha) : 87.999683146423 electrons N(Beta) : 86.999672915323 electrons N(Total) : 174.999356061747 electrons E(X) : -118.122201051872 Eh E(C) : -6.949070096112 Eh E(XC) : -125.071271147983 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02900875 Charge-correction : 0.00634918 Eh 0.17277 eV Free-energy (cav+disp) : 0.00525699 Eh 0.14305 eV Corrected G(solv) : -1015.19210623 Eh -27624.78163 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5541e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5751e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.3691e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9118e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (020_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (020_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (020_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.757530 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007530 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.012538 -517.3575 1 1.0000 -18.971423 -516.2387 2 1.0000 -14.262385 -388.0992 3 1.0000 -14.260896 -388.0587 4 1.0000 -14.260650 -388.0520 5 1.0000 -14.255866 -387.9218 6 1.0000 -10.107867 -275.0490 7 1.0000 -10.106695 -275.0172 8 1.0000 -10.105978 -274.9976 9 1.0000 -10.103222 -274.9226 10 1.0000 -10.101723 -274.8819 11 1.0000 -10.100217 -274.8409 12 1.0000 -10.099965 -274.8340 13 1.0000 -10.096405 -274.7371 14 1.0000 -10.092807 -274.6393 15 1.0000 -10.089145 -274.5396 16 1.0000 -10.087054 -274.4827 17 1.0000 -10.086443 -274.4661 18 1.0000 -10.067157 -273.9413 19 1.0000 -10.066202 -273.9153 20 1.0000 -3.088212 -84.0345 21 1.0000 -1.974216 -53.7211 22 1.0000 -1.935647 -52.6716 23 1.0000 -1.932275 -52.5799 24 1.0000 -0.986495 -26.8439 25 1.0000 -0.967521 -26.3276 26 1.0000 -0.965228 -26.2652 27 1.0000 -0.952563 -25.9205 28 1.0000 -0.948098 -25.7990 29 1.0000 -0.941211 -25.6116 30 1.0000 -0.799088 -21.7443 31 1.0000 -0.776987 -21.1429 32 1.0000 -0.765147 -20.8207 33 1.0000 -0.745177 -20.2773 34 1.0000 -0.713839 -19.4245 35 1.0000 -0.706255 -19.2182 36 1.0000 -0.699947 -19.0465 37 1.0000 -0.672598 -18.3023 38 1.0000 -0.670914 -18.2565 39 1.0000 -0.625944 -17.0328 40 1.0000 -0.614594 -16.7240 41 1.0000 -0.593864 -16.1599 42 1.0000 -0.592102 -16.1119 43 1.0000 -0.574957 -15.6454 44 1.0000 -0.535673 -14.5764 45 1.0000 -0.529692 -14.4137 46 1.0000 -0.527593 -14.3565 47 1.0000 -0.522423 -14.2159 48 1.0000 -0.519592 -14.1388 49 1.0000 -0.515494 -14.0273 50 1.0000 -0.502773 -13.6811 51 1.0000 -0.497295 -13.5321 52 1.0000 -0.492217 -13.3939 53 1.0000 -0.482484 -13.1291 54 1.0000 -0.478384 -13.0175 55 1.0000 -0.466224 -12.6866 56 1.0000 -0.458901 -12.4873 57 1.0000 -0.447293 -12.1715 58 1.0000 -0.444360 -12.0917 59 1.0000 -0.434614 -11.8265 60 1.0000 -0.431375 -11.7383 61 1.0000 -0.426747 -11.6124 62 1.0000 -0.425681 -11.5834 63 1.0000 -0.411719 -11.2035 64 1.0000 -0.406972 -11.0743 65 1.0000 -0.403845 -10.9892 66 1.0000 -0.397366 -10.8129 67 1.0000 -0.395737 -10.7686 68 1.0000 -0.393324 -10.7029 69 1.0000 -0.390125 -10.6158 70 1.0000 -0.385843 -10.4993 71 1.0000 -0.380318 -10.3490 72 1.0000 -0.375807 -10.2262 73 1.0000 -0.372648 -10.1403 74 1.0000 -0.366799 -9.9811 75 1.0000 -0.363839 -9.9006 76 1.0000 -0.358307 -9.7500 77 1.0000 -0.356027 -9.6880 78 1.0000 -0.351716 -9.5707 79 1.0000 -0.349026 -9.4975 80 1.0000 -0.345981 -9.4146 81 1.0000 -0.335897 -9.1402 82 1.0000 -0.334011 -9.0889 83 1.0000 -0.321815 -8.7570 84 1.0000 -0.302262 -8.2250 85 1.0000 -0.296457 -8.0670 86 1.0000 -0.293719 -7.9925 87 1.0000 -0.241248 -6.5647 88 0.0000 -0.178689 -4.8624 89 0.0000 -0.097429 -2.6512 90 0.0000 -0.031054 -0.8450 91 0.0000 0.006064 0.1650 92 0.0000 0.017227 0.4688 93 0.0000 0.026361 0.7173 94 0.0000 0.028377 0.7722 95 0.0000 0.046413 1.2630 96 0.0000 0.054094 1.4720 97 0.0000 0.055189 1.5018 98 0.0000 0.061114 1.6630 99 0.0000 0.063060 1.7159 100 0.0000 0.064690 1.7603 101 0.0000 0.068156 1.8546 102 0.0000 0.075346 2.0503 103 0.0000 0.078699 2.1415 104 0.0000 0.083960 2.2847 105 0.0000 0.086711 2.3595 106 0.0000 0.091730 2.4961 107 0.0000 0.096323 2.6211 108 0.0000 0.098600 2.6830 109 0.0000 0.101956 2.7744 110 0.0000 0.103958 2.8288 111 0.0000 0.106417 2.8958 112 0.0000 0.111367 3.0304 113 0.0000 0.114949 3.1279 114 0.0000 0.118099 3.2136 115 0.0000 0.122625 3.3368 116 0.0000 0.126723 3.4483 117 0.0000 0.129514 3.5243 118 0.0000 0.132503 3.6056 119 0.0000 0.137762 3.7487 120 0.0000 0.140579 3.8253 121 0.0000 0.142204 3.8696 122 0.0000 0.146336 3.9820 123 0.0000 0.147593 4.0162 124 0.0000 0.153453 4.1757 125 0.0000 0.161968 4.4074 126 0.0000 0.166250 4.5239 127 0.0000 0.171712 4.6725 128 0.0000 0.173839 4.7304 129 0.0000 0.177733 4.8364 130 0.0000 0.183141 4.9835 131 0.0000 0.184699 5.0259 132 0.0000 0.194306 5.2873 133 0.0000 0.196154 5.3376 134 0.0000 0.210038 5.7154 135 0.0000 0.219886 5.9834 136 0.0000 0.223649 6.0858 137 0.0000 0.228188 6.2093 138 0.0000 0.233586 6.3562 139 0.0000 0.237407 6.4602 140 0.0000 0.242607 6.6017 141 0.0000 0.243189 6.6175 142 0.0000 0.249298 6.7837 143 0.0000 0.262675 7.1477 144 0.0000 0.271194 7.3796 145 0.0000 0.275431 7.4949 146 0.0000 0.277845 7.5605 147 0.0000 0.290286 7.8991 148 0.0000 0.311976 8.4893 149 0.0000 0.329819 8.9748 150 0.0000 0.342494 9.3197 151 0.0000 0.350724 9.5437 152 0.0000 0.371413 10.1067 153 0.0000 0.376072 10.2334 154 0.0000 0.384559 10.4644 155 0.0000 0.384984 10.4759 156 0.0000 0.391180 10.6445 157 0.0000 0.397057 10.8045 158 0.0000 0.402925 10.9641 159 0.0000 0.412560 11.2263 160 0.0000 0.414191 11.2707 161 0.0000 0.419432 11.4133 162 0.0000 0.425176 11.5696 163 0.0000 0.427740 11.6394 164 0.0000 0.436383 11.8746 165 0.0000 0.444703 12.1010 166 0.0000 0.452908 12.3243 167 0.0000 0.462285 12.5794 168 0.0000 0.464807 12.6480 169 0.0000 0.471095 12.8191 170 0.0000 0.477278 12.9874 171 0.0000 0.482739 13.1360 172 0.0000 0.490683 13.3522 173 0.0000 0.506817 13.7912 174 0.0000 0.514068 13.9885 175 0.0000 0.519423 14.1342 176 0.0000 0.521220 14.1831 177 0.0000 0.528291 14.3755 178 0.0000 0.535743 14.5783 179 0.0000 0.542063 14.7503 180 0.0000 0.546409 14.8686 181 0.0000 0.550684 14.9849 182 0.0000 0.553608 15.0644 183 0.0000 0.556182 15.1345 184 0.0000 0.565580 15.3902 185 0.0000 0.575032 15.6474 186 0.0000 0.580533 15.7971 187 0.0000 0.588059 16.0019 188 0.0000 0.596843 16.2409 189 0.0000 0.601366 16.3640 190 0.0000 0.604805 16.4576 191 0.0000 0.612080 16.6556 192 0.0000 0.615507 16.7488 193 0.0000 0.616896 16.7866 194 0.0000 0.622500 16.9391 195 0.0000 0.627198 17.0669 196 0.0000 0.633650 17.2425 197 0.0000 0.635953 17.3052 198 0.0000 0.638865 17.3844 199 0.0000 0.641318 17.4511 200 0.0000 0.647246 17.6125 201 0.0000 0.649293 17.6682 202 0.0000 0.651162 17.7190 203 0.0000 0.656831 17.8733 204 0.0000 0.659986 17.9591 205 0.0000 0.661054 17.9882 206 0.0000 0.663417 18.0525 207 0.0000 0.667485 18.1632 208 0.0000 0.670829 18.2542 209 0.0000 0.674814 18.3626 210 0.0000 0.682546 18.5730 211 0.0000 0.685309 18.6482 212 0.0000 0.688522 18.7356 213 0.0000 0.694104 18.8875 214 0.0000 0.698531 19.0080 215 0.0000 0.700697 19.0669 216 0.0000 0.701980 19.1018 217 0.0000 0.702571 19.1179 218 0.0000 0.718300 19.5459 219 0.0000 0.719135 19.5687 220 0.0000 0.722847 19.6697 221 0.0000 0.728413 19.8211 222 0.0000 0.732609 19.9353 223 0.0000 0.737585 20.0707 224 0.0000 0.738330 20.0910 225 0.0000 0.746854 20.3229 226 0.0000 0.758845 20.6492 227 0.0000 0.766097 20.8466 228 0.0000 0.766815 20.8661 229 0.0000 0.778284 21.1782 230 0.0000 0.786168 21.3927 231 0.0000 0.792111 21.5544 232 0.0000 0.799740 21.7620 233 0.0000 0.806368 21.9424 234 0.0000 0.811085 22.0708 235 0.0000 0.823825 22.4174 236 0.0000 0.831792 22.6342 237 0.0000 0.841544 22.8996 238 0.0000 0.848816 23.0974 239 0.0000 0.869316 23.6553 240 0.0000 0.876117 23.8404 241 0.0000 0.884533 24.0694 242 0.0000 0.895152 24.3583 243 0.0000 0.912734 24.8368 244 0.0000 0.916117 24.9288 245 0.0000 0.924608 25.1599 246 0.0000 0.936043 25.4710 247 0.0000 0.942082 25.6354 248 0.0000 0.954822 25.9820 249 0.0000 0.968974 26.3671 250 0.0000 0.971154 26.4264 251 0.0000 0.988363 26.8947 252 0.0000 1.009127 27.4597 253 0.0000 1.013591 27.5812 254 0.0000 1.031440 28.0669 255 0.0000 1.040080 28.3020 256 0.0000 1.049690 28.5635 257 0.0000 1.062301 28.9067 258 0.0000 1.073562 29.2131 259 0.0000 1.088346 29.6154 260 0.0000 1.092116 29.7180 261 0.0000 1.126164 30.6445 262 0.0000 1.128102 30.6972 263 0.0000 1.153919 31.3997 264 0.0000 1.161780 31.6136 265 0.0000 1.167123 31.7590 266 0.0000 1.196190 32.5500 267 0.0000 1.213661 33.0254 268 0.0000 1.220894 33.2222 269 0.0000 1.227056 33.3899 270 0.0000 1.235319 33.6147 271 0.0000 1.254127 34.1265 272 0.0000 1.261505 34.3273 273 0.0000 1.276497 34.7353 274 0.0000 1.284250 34.9462 275 0.0000 1.313844 35.7515 276 0.0000 1.318593 35.8807 277 0.0000 1.335396 36.3380 278 0.0000 1.360105 37.0103 279 0.0000 1.371245 37.3135 280 0.0000 1.383177 37.6382 281 0.0000 1.386378 37.7253 282 0.0000 1.399651 38.0864 283 0.0000 1.423725 38.7415 284 0.0000 1.449265 39.4365 285 0.0000 1.462043 39.7842 286 0.0000 1.499134 40.7935 287 0.0000 1.513859 41.1942 288 0.0000 1.528723 41.5987 289 0.0000 1.538070 41.8530 290 0.0000 1.548123 42.1266 291 0.0000 1.572622 42.7932 292 0.0000 1.577890 42.9366 293 0.0000 1.581500 43.0348 294 0.0000 1.597168 43.4612 295 0.0000 1.607705 43.7479 296 0.0000 1.613580 43.9077 297 0.0000 1.618965 44.0543 298 0.0000 1.636056 44.5194 299 0.0000 1.660355 45.1806 300 0.0000 1.672800 45.5192 301 0.0000 1.683204 45.8023 302 0.0000 1.698309 46.2133 303 0.0000 1.710053 46.5329 304 0.0000 1.717643 46.7395 305 0.0000 1.729764 47.0693 306 0.0000 1.740572 47.3634 307 0.0000 1.757068 47.8123 308 0.0000 1.758473 47.8505 309 0.0000 1.772212 48.2243 310 0.0000 1.775759 48.3209 311 0.0000 1.801151 49.0118 312 0.0000 1.815173 49.3934 313 0.0000 1.833599 49.8948 314 0.0000 1.842799 50.1451 315 0.0000 1.852197 50.4008 316 0.0000 1.866351 50.7860 317 0.0000 1.875944 51.0470 318 0.0000 1.883303 51.2473 319 0.0000 1.886043 51.3218 320 0.0000 1.905454 51.8501 321 0.0000 1.915168 52.1144 322 0.0000 1.920632 52.2631 323 0.0000 1.932139 52.5762 324 0.0000 1.942824 52.8669 325 0.0000 1.947751 53.0010 326 0.0000 1.951690 53.1082 327 0.0000 1.958604 53.2963 328 0.0000 1.971899 53.6581 329 0.0000 1.980914 53.9034 330 0.0000 1.995191 54.2919 331 0.0000 2.003197 54.5098 332 0.0000 2.023455 55.0610 333 0.0000 2.030992 55.2661 334 0.0000 2.034966 55.3742 335 0.0000 2.038930 55.4821 336 0.0000 2.045572 55.6628 337 0.0000 2.053555 55.8801 338 0.0000 2.066157 56.2230 339 0.0000 2.070442 56.3396 340 0.0000 2.076282 56.4985 341 0.0000 2.077305 56.5263 342 0.0000 2.089171 56.8492 343 0.0000 2.099689 57.1354 344 0.0000 2.106929 57.3325 345 0.0000 2.108491 57.3750 346 0.0000 2.123023 57.7704 347 0.0000 2.127917 57.9036 348 0.0000 2.132679 58.0332 349 0.0000 2.142774 58.3078 350 0.0000 2.153080 58.5883 351 0.0000 2.157920 58.7200 352 0.0000 2.164035 58.8864 353 0.0000 2.166631 58.9570 354 0.0000 2.183930 59.4278 355 0.0000 2.193540 59.6893 356 0.0000 2.208475 60.0956 357 0.0000 2.211185 60.1694 358 0.0000 2.217613 60.3443 359 0.0000 2.251093 61.2554 360 0.0000 2.257745 61.4364 361 0.0000 2.259425 61.4821 362 0.0000 2.274936 61.9042 363 0.0000 2.285528 62.1924 364 0.0000 2.297650 62.5222 365 0.0000 2.305412 62.7334 366 0.0000 2.325005 63.2666 367 0.0000 2.332555 63.4721 368 0.0000 2.347319 63.8738 369 0.0000 2.363842 64.3234 370 0.0000 2.377212 64.6872 371 0.0000 2.388046 64.9820 372 0.0000 2.396657 65.2164 373 0.0000 2.414521 65.7025 374 0.0000 2.433998 66.2324 375 0.0000 2.447569 66.6017 376 0.0000 2.448861 66.6369 377 0.0000 2.475603 67.3646 378 0.0000 2.498920 67.9991 379 0.0000 2.530366 68.8548 380 0.0000 2.546219 69.2862 381 0.0000 2.565114 69.8003 382 0.0000 2.570912 69.9581 383 0.0000 2.599205 70.7280 384 0.0000 2.606664 70.9309 385 0.0000 2.625197 71.4353 386 0.0000 2.662095 72.4393 387 0.0000 2.669411 72.6384 388 0.0000 2.692272 73.2605 389 0.0000 2.699544 73.4583 390 0.0000 2.740635 74.5765 391 0.0000 2.743609 74.6574 392 0.0000 2.763962 75.2112 393 0.0000 2.804156 76.3050 394 0.0000 2.807493 76.3958 395 0.0000 2.837893 77.2230 396 0.0000 2.852882 77.6309 397 0.0000 2.862314 77.8875 398 0.0000 2.878543 78.3291 399 0.0000 2.895847 78.8000 400 0.0000 2.924452 79.5784 401 0.0000 2.937782 79.9411 402 0.0000 2.968004 80.7635 403 0.0000 2.979807 81.0847 404 0.0000 2.986908 81.2779 405 0.0000 2.999451 81.6192 406 0.0000 3.030160 82.4548 407 0.0000 3.088351 84.0383 408 0.0000 3.254128 88.5493 409 0.0000 3.283620 89.3518 410 0.0000 3.430261 93.3421 411 0.0000 3.468448 94.3813 412 0.0000 3.519553 95.7719 413 0.0000 3.542822 96.4051 414 0.0000 3.556617 96.7805 415 0.0000 3.568516 97.1043 416 0.0000 3.572998 97.2262 417 0.0000 3.587469 97.6200 418 0.0000 3.606598 98.1405 419 0.0000 3.692181 100.4693 420 0.0000 3.743855 101.8755 421 0.0000 3.767676 102.5237 422 0.0000 3.770547 102.6018 423 0.0000 3.780521 102.8732 424 0.0000 3.790038 103.1322 425 0.0000 3.881730 105.6272 426 0.0000 4.059693 110.4699 427 0.0000 4.089579 111.2831 428 0.0000 4.103297 111.6564 429 0.0000 4.110066 111.8406 430 0.0000 4.119367 112.0937 431 0.0000 4.128736 112.3486 432 0.0000 4.138878 112.6246 433 0.0000 4.147255 112.8526 434 0.0000 4.153700 113.0279 435 0.0000 4.173888 113.5773 436 0.0000 4.178154 113.6934 437 0.0000 4.185703 113.8988 438 0.0000 4.194881 114.1485 439 0.0000 4.200480 114.3009 440 0.0000 4.205789 114.4453 441 0.0000 4.211341 114.5964 442 0.0000 4.217231 114.7567 443 0.0000 4.222234 114.8928 444 0.0000 4.227978 115.0491 445 0.0000 4.230795 115.1258 446 0.0000 4.242199 115.4361 447 0.0000 4.258211 115.8718 448 0.0000 4.279342 116.4468 449 0.0000 4.328943 117.7965 450 0.0000 4.413594 120.1000 451 0.0000 4.547214 123.7360 452 0.0000 4.634942 126.1232 453 0.0000 4.646766 126.4449 454 0.0000 4.652193 126.5926 455 0.0000 4.658190 126.7558 456 0.0000 4.718854 128.4065 457 0.0000 4.744978 129.1174 458 0.0000 4.779532 130.0577 459 0.0000 4.794480 130.4644 460 0.0000 4.804662 130.7415 461 0.0000 4.810346 130.8962 462 0.0000 4.840728 131.7229 463 0.0000 4.907452 133.5386 464 0.0000 4.961786 135.0170 465 0.0000 4.981517 135.5540 466 0.0000 4.992569 135.8547 467 0.0000 4.999658 136.0476 468 0.0000 5.010099 136.3317 469 0.0000 5.029800 136.8678 470 0.0000 5.059895 137.6868 471 0.0000 5.066405 137.8639 472 0.0000 5.075735 138.1178 473 0.0000 5.083081 138.3177 474 0.0000 5.097696 138.7154 475 0.0000 5.126205 139.4911 476 0.0000 5.132403 139.6598 477 0.0000 5.165169 140.5514 478 0.0000 5.175468 140.8316 479 0.0000 5.192209 141.2872 480 0.0000 5.248726 142.8251 481 0.0000 5.280692 143.6949 482 0.0000 5.312807 144.5688 483 0.0000 5.394785 146.7996 484 0.0000 5.415395 147.3604 485 0.0000 5.615362 152.8018 486 0.0000 5.637424 153.4021 487 0.0000 5.696827 155.0185 488 0.0000 6.149779 167.3440 489 0.0000 6.168425 167.8514 490 0.0000 6.214976 169.1181 491 0.0000 6.285602 171.0399 492 0.0000 6.368766 173.3029 493 0.0000 6.411945 174.4779 494 0.0000 6.522875 177.4965 495 0.0000 6.639781 180.6776 496 0.0000 6.657781 181.1674 497 0.0000 6.897212 187.6827 498 0.0000 7.107500 193.4049 499 0.0000 7.302799 198.7193 500 0.0000 28.849931 785.0465 501 0.0000 32.014288 871.1531 502 0.0000 32.020844 871.3315 503 0.0000 32.073989 872.7776 504 0.0000 32.253210 877.6545 505 0.0000 43.620285 1186.9683 506 0.0000 43.753256 1190.5866 507 0.0000 95.057892 2586.6567 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.001143 -517.0474 1 1.0000 -18.971019 -516.2277 2 1.0000 -14.262473 -388.1016 3 1.0000 -14.261073 -388.0635 4 1.0000 -14.260824 -388.0568 5 1.0000 -14.256078 -387.9276 6 1.0000 -10.107873 -275.0492 7 1.0000 -10.106700 -275.0173 8 1.0000 -10.105974 -274.9975 9 1.0000 -10.103221 -274.9226 10 1.0000 -10.101703 -274.8813 11 1.0000 -10.100235 -274.8414 12 1.0000 -10.099912 -274.8326 13 1.0000 -10.096379 -274.7364 14 1.0000 -10.092780 -274.6385 15 1.0000 -10.089123 -274.5390 16 1.0000 -10.087050 -274.4826 17 1.0000 -10.086332 -274.4631 18 1.0000 -10.067163 -273.9414 19 1.0000 -10.066217 -273.9157 20 1.0000 -3.066451 -83.4424 21 1.0000 -1.945342 -52.9354 22 1.0000 -1.926542 -52.4239 23 1.0000 -1.901882 -51.7528 24 1.0000 -0.983304 -26.7571 25 1.0000 -0.966367 -26.2962 26 1.0000 -0.965349 -26.2685 27 1.0000 -0.952707 -25.9245 28 1.0000 -0.947962 -25.7954 29 1.0000 -0.916030 -24.9264 30 1.0000 -0.799060 -21.7435 31 1.0000 -0.776901 -21.1405 32 1.0000 -0.765164 -20.8212 33 1.0000 -0.745131 -20.2761 34 1.0000 -0.713563 -19.4170 35 1.0000 -0.706195 -19.2165 36 1.0000 -0.699857 -19.0441 37 1.0000 -0.672606 -18.3025 38 1.0000 -0.670850 -18.2548 39 1.0000 -0.625970 -17.0335 40 1.0000 -0.614627 -16.7249 41 1.0000 -0.593487 -16.1496 42 1.0000 -0.591865 -16.1055 43 1.0000 -0.574954 -15.6453 44 1.0000 -0.532508 -14.4903 45 1.0000 -0.528901 -14.3921 46 1.0000 -0.527166 -14.3449 47 1.0000 -0.522127 -14.2078 48 1.0000 -0.518067 -14.0973 49 1.0000 -0.512668 -13.9504 50 1.0000 -0.501829 -13.6555 51 1.0000 -0.496205 -13.5024 52 1.0000 -0.492256 -13.3950 53 1.0000 -0.482026 -13.1166 54 1.0000 -0.477832 -13.0025 55 1.0000 -0.461331 -12.5535 56 1.0000 -0.456815 -12.4306 57 1.0000 -0.446041 -12.1374 58 1.0000 -0.442942 -12.0531 59 1.0000 -0.432958 -11.7814 60 1.0000 -0.426294 -11.6000 61 1.0000 -0.423802 -11.5322 62 1.0000 -0.416178 -11.3248 63 1.0000 -0.410434 -11.1685 64 1.0000 -0.403255 -10.9731 65 1.0000 -0.400517 -10.8986 66 1.0000 -0.396711 -10.7951 67 1.0000 -0.394264 -10.7285 68 1.0000 -0.389824 -10.6077 69 1.0000 -0.385381 -10.4868 70 1.0000 -0.380366 -10.3503 71 1.0000 -0.375772 -10.2253 72 1.0000 -0.372482 -10.1357 73 1.0000 -0.366782 -9.9806 74 1.0000 -0.364912 -9.9298 75 1.0000 -0.363404 -9.8887 76 1.0000 -0.357720 -9.7341 77 1.0000 -0.355161 -9.6644 78 1.0000 -0.350212 -9.5298 79 1.0000 -0.345471 -9.4007 80 1.0000 -0.343485 -9.3467 81 1.0000 -0.334821 -9.1109 82 1.0000 -0.323512 -8.8032 83 1.0000 -0.320105 -8.7105 84 1.0000 -0.300970 -8.1898 85 1.0000 -0.292706 -7.9649 86 1.0000 -0.286355 -7.7921 87 0.0000 -0.165322 -4.4986 88 0.0000 -0.153003 -4.1634 89 0.0000 -0.088622 -2.4115 90 0.0000 -0.022941 -0.6243 91 0.0000 0.006561 0.1785 92 0.0000 0.017686 0.4813 93 0.0000 0.026666 0.7256 94 0.0000 0.028472 0.7747 95 0.0000 0.047569 1.2944 96 0.0000 0.054193 1.4747 97 0.0000 0.055573 1.5122 98 0.0000 0.061187 1.6650 99 0.0000 0.063170 1.7189 100 0.0000 0.064806 1.7635 101 0.0000 0.068283 1.8581 102 0.0000 0.075499 2.0544 103 0.0000 0.078803 2.1443 104 0.0000 0.084202 2.2912 105 0.0000 0.086783 2.3615 106 0.0000 0.091820 2.4986 107 0.0000 0.096413 2.6235 108 0.0000 0.098946 2.6925 109 0.0000 0.102095 2.7781 110 0.0000 0.104160 2.8343 111 0.0000 0.106697 2.9034 112 0.0000 0.111843 3.0434 113 0.0000 0.115256 3.1363 114 0.0000 0.118321 3.2197 115 0.0000 0.122946 3.3455 116 0.0000 0.126872 3.4524 117 0.0000 0.129734 3.5302 118 0.0000 0.132657 3.6098 119 0.0000 0.137929 3.7532 120 0.0000 0.140677 3.8280 121 0.0000 0.142345 3.8734 122 0.0000 0.146653 3.9906 123 0.0000 0.147726 4.0198 124 0.0000 0.153576 4.1790 125 0.0000 0.162095 4.4108 126 0.0000 0.166427 4.5287 127 0.0000 0.172202 4.6859 128 0.0000 0.174074 4.7368 129 0.0000 0.177811 4.8385 130 0.0000 0.183304 4.9880 131 0.0000 0.184927 5.0321 132 0.0000 0.194657 5.2969 133 0.0000 0.196629 5.3506 134 0.0000 0.210222 5.7204 135 0.0000 0.220289 5.9944 136 0.0000 0.223899 6.0926 137 0.0000 0.228542 6.2190 138 0.0000 0.233880 6.3642 139 0.0000 0.237607 6.4656 140 0.0000 0.243009 6.6126 141 0.0000 0.243405 6.6234 142 0.0000 0.249430 6.7873 143 0.0000 0.262989 7.1563 144 0.0000 0.271776 7.3954 145 0.0000 0.275940 7.5087 146 0.0000 0.280033 7.6201 147 0.0000 0.291142 7.9224 148 0.0000 0.315665 8.5897 149 0.0000 0.333585 9.0773 150 0.0000 0.344247 9.3674 151 0.0000 0.352838 9.6012 152 0.0000 0.372281 10.1303 153 0.0000 0.376296 10.2395 154 0.0000 0.384944 10.4749 155 0.0000 0.386002 10.5037 156 0.0000 0.391655 10.6575 157 0.0000 0.397749 10.8233 158 0.0000 0.403273 10.9736 159 0.0000 0.413311 11.2468 160 0.0000 0.414290 11.2734 161 0.0000 0.420267 11.4360 162 0.0000 0.425699 11.5839 163 0.0000 0.428111 11.6495 164 0.0000 0.436984 11.8909 165 0.0000 0.444952 12.1078 166 0.0000 0.453770 12.3477 167 0.0000 0.463300 12.6070 168 0.0000 0.465934 12.6787 169 0.0000 0.471912 12.8414 170 0.0000 0.479536 13.0488 171 0.0000 0.483790 13.1646 172 0.0000 0.491462 13.3733 173 0.0000 0.507279 13.8038 174 0.0000 0.514833 14.0093 175 0.0000 0.520126 14.1533 176 0.0000 0.522145 14.2083 177 0.0000 0.528823 14.3900 178 0.0000 0.536789 14.6068 179 0.0000 0.543346 14.7852 180 0.0000 0.547191 14.8898 181 0.0000 0.551386 15.0040 182 0.0000 0.553880 15.0718 183 0.0000 0.557189 15.1619 184 0.0000 0.566229 15.4079 185 0.0000 0.575378 15.6568 186 0.0000 0.581136 15.8135 187 0.0000 0.588808 16.0223 188 0.0000 0.597532 16.2597 189 0.0000 0.602031 16.3821 190 0.0000 0.605163 16.4673 191 0.0000 0.612457 16.6658 192 0.0000 0.615883 16.7590 193 0.0000 0.617292 16.7974 194 0.0000 0.623359 16.9625 195 0.0000 0.627648 17.0792 196 0.0000 0.633858 17.2482 197 0.0000 0.636117 17.3096 198 0.0000 0.638978 17.3875 199 0.0000 0.641999 17.4697 200 0.0000 0.647426 17.6174 201 0.0000 0.649467 17.6729 202 0.0000 0.651529 17.7290 203 0.0000 0.657253 17.8848 204 0.0000 0.660210 17.9652 205 0.0000 0.661421 17.9982 206 0.0000 0.663747 18.0615 207 0.0000 0.668102 18.1800 208 0.0000 0.671056 18.2604 209 0.0000 0.675247 18.3744 210 0.0000 0.682727 18.5779 211 0.0000 0.685650 18.6575 212 0.0000 0.689664 18.7667 213 0.0000 0.694631 18.9019 214 0.0000 0.698955 19.0195 215 0.0000 0.701298 19.0833 216 0.0000 0.702156 19.1066 217 0.0000 0.702933 19.1278 218 0.0000 0.718908 19.5625 219 0.0000 0.719610 19.5816 220 0.0000 0.723759 19.6945 221 0.0000 0.729014 19.8375 222 0.0000 0.734007 19.9734 223 0.0000 0.738596 20.0982 224 0.0000 0.739438 20.1211 225 0.0000 0.747606 20.3434 226 0.0000 0.759655 20.6713 227 0.0000 0.766917 20.8689 228 0.0000 0.767980 20.8978 229 0.0000 0.778524 21.1847 230 0.0000 0.786361 21.3980 231 0.0000 0.792593 21.5675 232 0.0000 0.800507 21.7829 233 0.0000 0.807257 21.9666 234 0.0000 0.811405 22.0795 235 0.0000 0.825176 22.4542 236 0.0000 0.832763 22.6606 237 0.0000 0.842306 22.9203 238 0.0000 0.849625 23.1195 239 0.0000 0.871445 23.7132 240 0.0000 0.877957 23.8904 241 0.0000 0.885678 24.1005 242 0.0000 0.895875 24.3780 243 0.0000 0.915208 24.9041 244 0.0000 0.918478 24.9930 245 0.0000 0.926773 25.2188 246 0.0000 0.936913 25.4947 247 0.0000 0.943959 25.6864 248 0.0000 0.958445 26.0806 249 0.0000 0.970109 26.3980 250 0.0000 0.973799 26.4984 251 0.0000 0.990100 26.9420 252 0.0000 1.012174 27.5426 253 0.0000 1.016940 27.6723 254 0.0000 1.034165 28.1411 255 0.0000 1.041537 28.3417 256 0.0000 1.050996 28.5991 257 0.0000 1.063695 28.9446 258 0.0000 1.075392 29.2629 259 0.0000 1.090910 29.6852 260 0.0000 1.093637 29.7594 261 0.0000 1.127735 30.6872 262 0.0000 1.129405 30.7327 263 0.0000 1.155137 31.4329 264 0.0000 1.164418 31.6854 265 0.0000 1.172092 31.8943 266 0.0000 1.198949 32.6251 267 0.0000 1.215268 33.0691 268 0.0000 1.224452 33.3190 269 0.0000 1.228309 33.4240 270 0.0000 1.236940 33.6588 271 0.0000 1.256970 34.2039 272 0.0000 1.266286 34.4574 273 0.0000 1.280899 34.8550 274 0.0000 1.290583 35.1186 275 0.0000 1.316662 35.8282 276 0.0000 1.321007 35.9464 277 0.0000 1.337816 36.4038 278 0.0000 1.362077 37.0640 279 0.0000 1.377654 37.4879 280 0.0000 1.384414 37.6718 281 0.0000 1.389047 37.7979 282 0.0000 1.403218 38.1835 283 0.0000 1.425562 38.7915 284 0.0000 1.454100 39.5681 285 0.0000 1.464178 39.8423 286 0.0000 1.501675 40.8627 287 0.0000 1.515394 41.2360 288 0.0000 1.531045 41.6618 289 0.0000 1.541831 41.9554 290 0.0000 1.549883 42.1745 291 0.0000 1.575060 42.8596 292 0.0000 1.579149 42.9708 293 0.0000 1.583586 43.0916 294 0.0000 1.598999 43.5110 295 0.0000 1.608944 43.7816 296 0.0000 1.615068 43.9482 297 0.0000 1.619690 44.0740 298 0.0000 1.638555 44.5873 299 0.0000 1.662219 45.2313 300 0.0000 1.674882 45.5759 301 0.0000 1.685598 45.8675 302 0.0000 1.703145 46.3449 303 0.0000 1.712395 46.5966 304 0.0000 1.719489 46.7897 305 0.0000 1.731964 47.1291 306 0.0000 1.742307 47.4106 307 0.0000 1.759065 47.8666 308 0.0000 1.760541 47.9068 309 0.0000 1.773405 48.2568 310 0.0000 1.777271 48.3620 311 0.0000 1.802521 49.0491 312 0.0000 1.816381 49.4263 313 0.0000 1.834874 49.9295 314 0.0000 1.843987 50.1774 315 0.0000 1.854153 50.4541 316 0.0000 1.867418 50.8150 317 0.0000 1.876883 51.0726 318 0.0000 1.885266 51.3007 319 0.0000 1.888682 51.3937 320 0.0000 1.907411 51.9033 321 0.0000 1.920895 52.2702 322 0.0000 1.922993 52.3273 323 0.0000 1.933381 52.6100 324 0.0000 1.944568 52.9144 325 0.0000 1.949469 53.0478 326 0.0000 1.953265 53.1511 327 0.0000 1.960655 53.3521 328 0.0000 1.974194 53.7205 329 0.0000 1.983267 53.9674 330 0.0000 1.996403 54.3249 331 0.0000 2.006240 54.5926 332 0.0000 2.023937 55.0741 333 0.0000 2.032532 55.3080 334 0.0000 2.036804 55.4242 335 0.0000 2.039598 55.5003 336 0.0000 2.047163 55.7061 337 0.0000 2.057120 55.9771 338 0.0000 2.068586 56.2891 339 0.0000 2.071212 56.3605 340 0.0000 2.078023 56.5459 341 0.0000 2.078152 56.5494 342 0.0000 2.091909 56.9237 343 0.0000 2.101675 57.1895 344 0.0000 2.108239 57.3681 345 0.0000 2.110821 57.4384 346 0.0000 2.124447 57.8092 347 0.0000 2.128957 57.9319 348 0.0000 2.133207 58.0475 349 0.0000 2.143674 58.3323 350 0.0000 2.154112 58.6164 351 0.0000 2.159289 58.7572 352 0.0000 2.165105 58.9155 353 0.0000 2.167799 58.9888 354 0.0000 2.185135 59.4605 355 0.0000 2.195043 59.7302 356 0.0000 2.209587 60.1259 357 0.0000 2.212549 60.2065 358 0.0000 2.218451 60.3671 359 0.0000 2.253197 61.3126 360 0.0000 2.259514 61.4845 361 0.0000 2.263935 61.6048 362 0.0000 2.276324 61.9419 363 0.0000 2.286928 62.2305 364 0.0000 2.302366 62.6506 365 0.0000 2.307836 62.7994 366 0.0000 2.325839 63.2893 367 0.0000 2.334397 63.5222 368 0.0000 2.348061 63.8940 369 0.0000 2.365656 64.3728 370 0.0000 2.379472 64.7487 371 0.0000 2.389533 65.0225 372 0.0000 2.398983 65.2797 373 0.0000 2.415805 65.7374 374 0.0000 2.435021 66.2603 375 0.0000 2.448712 66.6328 376 0.0000 2.450857 66.6912 377 0.0000 2.477685 67.4212 378 0.0000 2.501859 68.0790 379 0.0000 2.535910 69.0056 380 0.0000 2.547470 69.3202 381 0.0000 2.568414 69.8901 382 0.0000 2.571433 69.9722 383 0.0000 2.602026 70.8047 384 0.0000 2.610820 71.0440 385 0.0000 2.626677 71.4755 386 0.0000 2.666721 72.5652 387 0.0000 2.672654 72.7266 388 0.0000 2.694890 73.3317 389 0.0000 2.701624 73.5149 390 0.0000 2.743939 74.6664 391 0.0000 2.748080 74.7791 392 0.0000 2.767645 75.3115 393 0.0000 2.807444 76.3944 394 0.0000 2.822051 76.7919 395 0.0000 2.841414 77.3188 396 0.0000 2.854036 77.6623 397 0.0000 2.869481 78.0826 398 0.0000 2.880773 78.3898 399 0.0000 2.902909 78.9922 400 0.0000 2.926170 79.6251 401 0.0000 2.940155 80.0057 402 0.0000 2.969548 80.8055 403 0.0000 2.981636 81.1344 404 0.0000 2.989871 81.3585 405 0.0000 3.001107 81.6643 406 0.0000 3.033262 82.5393 407 0.0000 3.091976 84.1369 408 0.0000 3.268503 88.9405 409 0.0000 3.295573 89.6771 410 0.0000 3.451268 93.9138 411 0.0000 3.487018 94.8866 412 0.0000 3.533723 96.1575 413 0.0000 3.554146 96.7132 414 0.0000 3.565378 97.0189 415 0.0000 3.585716 97.5723 416 0.0000 3.587993 97.6342 417 0.0000 3.607232 98.1578 418 0.0000 3.621819 98.5547 419 0.0000 3.701618 100.7262 420 0.0000 3.750756 102.0633 421 0.0000 3.776128 102.7537 422 0.0000 3.782455 102.9258 423 0.0000 3.791577 103.1741 424 0.0000 3.798759 103.3695 425 0.0000 3.894860 105.9845 426 0.0000 4.061158 110.5097 427 0.0000 4.090968 111.3209 428 0.0000 4.104381 111.6859 429 0.0000 4.111489 111.8793 430 0.0000 4.120746 112.1312 431 0.0000 4.129729 112.3756 432 0.0000 4.139916 112.6529 433 0.0000 4.147406 112.8567 434 0.0000 4.154214 113.0419 435 0.0000 4.176176 113.6395 436 0.0000 4.178551 113.7041 437 0.0000 4.185893 113.9039 438 0.0000 4.195885 114.1758 439 0.0000 4.201086 114.3174 440 0.0000 4.206092 114.4536 441 0.0000 4.212482 114.6275 442 0.0000 4.217386 114.7609 443 0.0000 4.223275 114.9212 444 0.0000 4.228477 115.0627 445 0.0000 4.231707 115.1506 446 0.0000 4.244310 115.4936 447 0.0000 4.258828 115.8886 448 0.0000 4.280328 116.4736 449 0.0000 4.330563 117.8406 450 0.0000 4.418898 120.2443 451 0.0000 4.559076 124.0588 452 0.0000 4.635458 126.1372 453 0.0000 4.647325 126.4601 454 0.0000 4.653474 126.6275 455 0.0000 4.659163 126.7823 456 0.0000 4.719718 128.4301 457 0.0000 4.745246 129.1247 458 0.0000 4.779860 130.0666 459 0.0000 4.794371 130.4615 460 0.0000 4.804789 130.7450 461 0.0000 4.811254 130.9209 462 0.0000 4.842478 131.7705 463 0.0000 4.908460 133.5660 464 0.0000 4.962322 135.0316 465 0.0000 4.985659 135.6667 466 0.0000 4.996026 135.9488 467 0.0000 5.006881 136.2442 468 0.0000 5.012675 136.4018 469 0.0000 5.037414 137.0750 470 0.0000 5.069536 137.9491 471 0.0000 5.077344 138.1616 472 0.0000 5.085279 138.3775 473 0.0000 5.092168 138.5649 474 0.0000 5.101432 138.8170 475 0.0000 5.126888 139.5097 476 0.0000 5.149846 140.1344 477 0.0000 5.166538 140.5886 478 0.0000 5.183951 141.0625 479 0.0000 5.196369 141.4004 480 0.0000 5.252933 142.9396 481 0.0000 5.284698 143.8039 482 0.0000 5.314111 144.6043 483 0.0000 5.397093 146.8624 484 0.0000 5.416260 147.3839 485 0.0000 5.625024 153.0647 486 0.0000 5.661235 154.0500 487 0.0000 5.700255 155.1118 488 0.0000 6.162503 167.6902 489 0.0000 6.179104 168.1420 490 0.0000 6.257873 170.2854 491 0.0000 6.309766 171.6975 492 0.0000 6.380916 173.6336 493 0.0000 6.424751 174.8264 494 0.0000 6.521815 177.4676 495 0.0000 6.655054 181.0932 496 0.0000 6.695527 182.1946 497 0.0000 6.900581 187.7744 498 0.0000 7.109772 193.4667 499 0.0000 7.320299 199.1955 500 0.0000 28.851559 785.0908 501 0.0000 32.014095 871.1478 502 0.0000 32.020651 871.3262 503 0.0000 32.073811 872.7728 504 0.0000 32.253020 877.6493 505 0.0000 43.621943 1187.0134 506 0.0000 43.767124 1190.9640 507 0.0000 94.994277 2584.9257 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: -0.105627 0.569091 1 O : -0.558124 0.002016 2 H : 0.374909 0.011350 3 N : -0.773584 -0.004652 4 N : -0.709218 -0.007020 5 N : -0.711569 -0.008534 6 N : -0.737225 -0.009739 7 O : -0.318042 0.438551 8 C : -0.081298 0.001745 9 C : 0.071464 0.001155 10 C : -0.201149 -0.000549 11 C : 0.086804 0.004300 12 C : -0.096825 0.000925 13 C : 0.109315 -0.000634 14 C : -0.225144 -0.000175 15 C : 0.070750 0.001000 16 C : 0.093196 0.000577 17 C : 0.029246 0.000003 18 C : 0.064207 -0.000023 19 C : 0.089852 0.000777 20 C : -0.062590 0.008039 21 C : -0.064776 0.000185 22 H : 0.166039 -0.000821 23 H : 0.186986 -0.000012 24 H : 0.215928 0.000028 25 H : 0.178354 -0.000813 26 H : 0.209044 -0.000102 27 H : 0.190409 -0.000135 28 H : 0.200301 0.000109 29 H : 0.184028 -0.000271 30 H : 0.163188 -0.001408 31 H : 0.187185 -0.000049 32 H : 0.168058 -0.000894 33 H : 0.209323 -0.000090 34 H : 0.152226 -0.000303 35 H : 0.156774 -0.000076 36 H : 0.157717 -0.000039 37 H : 0.206276 -0.000319 38 H : 0.165508 0.000388 39 H : 0.145794 -0.000814 40 H : 0.170253 -0.000514 41 H : 0.183077 0.000046 42 H : 0.173544 -0.000527 43 H : 0.181459 0.000508 44 H : 0.154881 -0.000675 45 H : 0.173925 -0.000056 46 H : 0.162107 -0.000011 47 H : 0.150545 -0.000082 48 H : 0.150546 -0.000910 49 H : 0.198098 0.000019 50 H : 0.162437 -0.000474 51 H : 0.171966 0.000106 52 H : 0.168570 -0.000535 53 H : 0.210884 0.000338 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.620251 s : 2.620251 pz : 2.242638 p : 7.146279 px : 2.448567 py : 2.455074 dz2 : 0.917856 d : 6.216227 dxz : 1.062832 dyz : 1.332796 dx2y2 : 0.943803 dxy : 1.958940 f0 : 0.034318 f : 0.118986 f+1 : 0.029353 f-1 : 0.028428 f+2 : 0.003008 f-2 : 0.000752 f+3 : 0.011608 f-3 : 0.011520 g0 : 0.001440 g : 0.003885 g+1 : 0.000875 g-1 : 0.000915 g+2 : 0.000094 g-2 : 0.000056 g+3 : 0.000046 g-3 : 0.000040 g+4 : 0.000279 g-4 : 0.000139 1 O s : 3.790343 s : 3.790343 pz : 1.511803 p : 4.746703 px : 1.628600 py : 1.606300 dz2 : 0.003402 d : 0.019686 dxz : 0.004193 dyz : 0.006832 dx2y2 : 0.002008 dxy : 0.003251 f0 : 0.000309 f : 0.001392 f+1 : 0.000237 f-1 : 0.000307 f+2 : 0.000102 f-2 : 0.000314 f+3 : 0.000098 f-3 : 0.000024 2 H s : 0.575747 s : 0.575747 pz : 0.017638 p : 0.049344 px : 0.014873 py : 0.016833 3 N s : 3.513059 s : 3.513059 pz : 1.395149 p : 4.158703 px : 1.509430 py : 1.254125 dz2 : 0.021548 d : 0.098513 dxz : 0.017513 dyz : 0.021793 dx2y2 : 0.017694 dxy : 0.019965 f0 : 0.000611 f : 0.003308 f+1 : 0.000310 f-1 : 0.000539 f+2 : 0.000656 f-2 : 0.000257 f+3 : 0.000369 f-3 : 0.000566 4 N s : 3.497656 s : 3.497656 pz : 1.375425 p : 4.111647 px : 1.252294 py : 1.483928 dz2 : 0.020041 d : 0.096635 dxz : 0.022005 dyz : 0.017802 dx2y2 : 0.016848 dxy : 0.019939 f0 : 0.000646 f : 0.003280 f+1 : 0.000402 f-1 : 0.000377 f+2 : 0.000661 f-2 : 0.000272 f+3 : 0.000493 f-3 : 0.000429 5 N s : 3.521750 s : 3.521750 pz : 1.347936 p : 4.089756 px : 1.475547 py : 1.266274 dz2 : 0.019795 d : 0.096809 dxz : 0.017504 dyz : 0.022459 dx2y2 : 0.017082 dxy : 0.019968 f0 : 0.000390 f : 0.003254 f+1 : 0.000327 f-1 : 0.000789 f+2 : 0.000534 f-2 : 0.000208 f+3 : 0.000451 f-3 : 0.000555 6 N s : 3.497064 s : 3.497064 pz : 1.364946 p : 4.138367 px : 1.258778 py : 1.514643 dz2 : 0.022260 d : 0.098481 dxz : 0.021406 dyz : 0.018294 dx2y2 : 0.017582 dxy : 0.018938 f0 : 0.000656 f : 0.003314 f+1 : 0.000514 f-1 : 0.000328 f+2 : 0.000671 f-2 : 0.000227 f+3 : 0.000486 f-3 : 0.000431 7 O s : 3.915158 s : 3.915158 pz : 1.491965 p : 4.372755 px : 1.375981 py : 1.504809 dz2 : 0.007969 d : 0.028412 dxz : 0.009047 dyz : 0.009136 dx2y2 : 0.000913 dxy : 0.001348 f0 : 0.000609 f : 0.001717 f+1 : 0.000441 f-1 : 0.000516 f+2 : 0.000045 f-2 : 0.000085 f+3 : 0.000008 f-3 : 0.000013 8 C s : 3.036124 s : 3.036124 pz : 0.891120 p : 3.003531 px : 1.015104 py : 1.097308 dz2 : 0.010401 d : 0.041643 dxz : 0.008839 dyz : 0.009166 dx2y2 : 0.010765 dxy : 0.002472 9 C s : 2.933475 s : 2.933475 pz : 0.978261 p : 2.947372 px : 1.059016 py : 0.910095 dz2 : 0.005388 d : 0.047688 dxz : 0.009620 dyz : 0.015552 dx2y2 : 0.007897 dxy : 0.009232 10 C s : 3.012104 s : 3.012104 pz : 1.107695 p : 3.151711 px : 1.000944 py : 1.043072 dz2 : 0.004452 d : 0.037334 dxz : 0.007753 dyz : 0.010152 dx2y2 : 0.005010 dxy : 0.009968 11 C s : 2.949684 s : 2.949684 pz : 0.905280 p : 2.917075 px : 0.954743 py : 1.057052 dz2 : 0.007738 d : 0.046437 dxz : 0.014990 dyz : 0.006595 dx2y2 : 0.009593 dxy : 0.007521 12 C s : 3.038983 s : 3.038983 pz : 0.899337 p : 3.015534 px : 1.086227 py : 1.029970 dz2 : 0.010422 d : 0.042308 dxz : 0.008927 dyz : 0.009013 dx2y2 : 0.011302 dxy : 0.002643 13 C s : 2.950856 s : 2.950856 pz : 0.965775 p : 2.890813 px : 1.001105 py : 0.923933 dz2 : 0.010039 d : 0.049016 dxz : 0.005401 dyz : 0.014259 dx2y2 : 0.013073 dxy : 0.006243 14 C s : 3.047161 s : 3.047161 pz : 1.061960 p : 3.141099 px : 1.037537 py : 1.041602 dz2 : 0.006006 d : 0.036885 dxz : 0.006898 dyz : 0.007488 dx2y2 : 0.008054 dxy : 0.008438 15 C s : 2.971220 s : 2.971220 pz : 0.972539 p : 2.908864 px : 0.944870 py : 0.991455 dz2 : 0.010007 d : 0.049167 dxz : 0.013411 dyz : 0.006548 dx2y2 : 0.012799 dxy : 0.006403 16 C s : 2.956527 s : 2.956527 pz : 1.056851 p : 2.902346 px : 0.802055 py : 1.043440 dz2 : 0.012898 d : 0.047931 dxz : 0.006470 dyz : 0.004433 dx2y2 : 0.013766 dxy : 0.010364 17 C s : 3.005744 s : 3.005744 pz : 1.057418 p : 2.916567 px : 1.041529 py : 0.817620 dz2 : 0.013412 d : 0.048443 dxz : 0.003493 dyz : 0.008017 dx2y2 : 0.013944 dxy : 0.009577 18 C s : 2.989395 s : 2.989395 pz : 1.048142 p : 2.898194 px : 1.048918 py : 0.801133 dz2 : 0.013283 d : 0.048204 dxz : 0.003683 dyz : 0.007383 dx2y2 : 0.014729 dxy : 0.009127 19 C s : 2.961852 s : 2.961852 pz : 1.057428 p : 2.900237 px : 0.798511 py : 1.044298 dz2 : 0.012900 d : 0.048058 dxz : 0.006950 dyz : 0.004108 dx2y2 : 0.014376 dxy : 0.009725 20 C s : 3.017515 s : 3.017515 pz : 0.890019 p : 3.003097 px : 1.097715 py : 1.015363 dz2 : 0.010486 d : 0.041978 dxz : 0.009444 dyz : 0.008753 dx2y2 : 0.010791 dxy : 0.002503 21 C s : 3.014897 s : 3.014897 pz : 0.864068 p : 3.007624 px : 1.027555 py : 1.116001 dz2 : 0.011501 d : 0.042255 dxz : 0.008085 dyz : 0.010006 dx2y2 : 0.009936 dxy : 0.002727 22 H s : 0.833961 s : 0.833961 23 H s : 0.813014 s : 0.813014 24 H s : 0.784072 s : 0.784072 25 H s : 0.821646 s : 0.821646 26 H s : 0.790956 s : 0.790956 27 H s : 0.809591 s : 0.809591 28 H s : 0.799699 s : 0.799699 29 H s : 0.815972 s : 0.815972 30 H s : 0.836812 s : 0.836812 31 H s : 0.812815 s : 0.812815 32 H s : 0.831942 s : 0.831942 33 H s : 0.790677 s : 0.790677 34 H s : 0.847774 s : 0.847774 35 H s : 0.843226 s : 0.843226 36 H s : 0.842283 s : 0.842283 37 H s : 0.793724 s : 0.793724 38 H s : 0.834492 s : 0.834492 39 H s : 0.854206 s : 0.854206 40 H s : 0.829747 s : 0.829747 41 H s : 0.816923 s : 0.816923 42 H s : 0.826456 s : 0.826456 43 H s : 0.818541 s : 0.818541 44 H s : 0.845119 s : 0.845119 45 H s : 0.826075 s : 0.826075 46 H s : 0.837893 s : 0.837893 47 H s : 0.849455 s : 0.849455 48 H s : 0.849454 s : 0.849454 49 H s : 0.801902 s : 0.801902 50 H s : 0.837563 s : 0.837563 51 H s : 0.828034 s : 0.828034 52 H s : 0.831430 s : 0.831430 53 H s : 0.789116 s : 0.789116 SPIN 0 Rus : 0.009350 s : 0.009350 pz : -0.003336 p : -0.006656 px : -0.002367 py : -0.000953 dz2 : 0.006743 d : 0.564011 dxz : 0.112508 dyz : 0.416110 dx2y2 : 0.026875 dxy : 0.001775 f0 : 0.000410 f : 0.002402 f+1 : 0.000696 f-1 : 0.000969 f+2 : 0.000074 f-2 : 0.000005 f+3 : 0.000103 f-3 : 0.000145 g0 : -0.000032 g : -0.000016 g+1 : 0.000013 g-1 : 0.000036 g+2 : -0.000038 g-2 : 0.000010 g+3 : -0.000004 g-3 : -0.000002 g+4 : 0.000000 g-4 : 0.000001 1 O s : 0.000151 s : 0.000151 pz : 0.002564 p : 0.000336 px : -0.024587 py : 0.022359 dz2 : -0.000086 d : 0.001463 dxz : 0.000343 dyz : 0.001119 dx2y2 : -0.000010 dxy : 0.000097 f0 : 0.000003 f : 0.000067 f+1 : 0.000014 f-1 : 0.000025 f+2 : 0.000002 f-2 : 0.000008 f+3 : 0.000012 f-3 : 0.000002 2 H s : 0.011396 s : 0.011396 pz : 0.000245 p : -0.000046 px : -0.000209 py : -0.000083 3 N s : -0.000508 s : -0.000508 pz : 0.000176 p : -0.004329 px : -0.004241 py : -0.000264 dz2 : 0.000009 d : 0.000182 dxz : 0.000155 dyz : 0.000049 dx2y2 : 0.000077 dxy : -0.000109 f0 : 0.000002 f : 0.000004 f+1 : -0.000002 f-1 : -0.000000 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000000 f-3 : -0.000001 4 N s : -0.000759 s : -0.000759 pz : 0.000006 p : -0.006975 px : -0.000289 py : -0.006692 dz2 : 0.000049 d : 0.000678 dxz : 0.000018 dyz : 0.000668 dx2y2 : 0.000026 dxy : -0.000082 f0 : 0.000011 f : 0.000036 f+1 : 0.000000 f-1 : 0.000010 f+2 : 0.000015 f-2 : 0.000002 f+3 : -0.000001 f-3 : -0.000001 5 N s : -0.001193 s : -0.001193 pz : -0.000185 p : -0.007717 px : -0.007426 py : -0.000106 dz2 : 0.000012 d : 0.000363 dxz : 0.000307 dyz : 0.000097 dx2y2 : 0.000039 dxy : -0.000091 f0 : 0.000007 f : 0.000013 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000001 f-3 : -0.000001 6 N s : -0.001547 s : -0.001547 pz : -0.000091 p : -0.009238 px : -0.000818 py : -0.008329 dz2 : -0.000002 d : 0.001019 dxz : 0.000011 dyz : 0.001033 dx2y2 : 0.000061 dxy : -0.000082 f0 : 0.000008 f : 0.000026 f+1 : 0.000000 f-1 : -0.000001 f+2 : 0.000018 f-2 : 0.000001 f+3 : 0.000000 f-3 : -0.000001 7 O s : 0.011669 s : 0.011669 pz : 0.006657 p : 0.427756 px : 0.114502 py : 0.306597 dz2 : -0.000044 d : -0.000786 dxz : -0.000350 dyz : -0.000378 dx2y2 : -0.000005 dxy : -0.000008 f0 : -0.000046 f : -0.000088 f+1 : -0.000030 f-1 : -0.000007 f+2 : 0.000002 f-2 : -0.000002 f+3 : -0.000002 f-3 : -0.000003 8 C s : -0.000117 s : -0.000117 pz : 0.001657 p : 0.001918 px : 0.000129 py : 0.000132 dz2 : -0.000020 d : -0.000056 dxz : -0.000004 dyz : -0.000002 dx2y2 : -0.000028 dxy : -0.000003 9 C s : 0.000196 s : 0.000196 pz : 0.000280 p : 0.001002 px : 0.000286 py : 0.000435 dz2 : -0.000005 d : -0.000043 dxz : -0.000008 dyz : -0.000014 dx2y2 : -0.000014 dxy : -0.000001 10 C s : -0.000167 s : -0.000167 pz : -0.000017 p : -0.000386 px : -0.000327 py : -0.000042 dz2 : -0.000003 d : 0.000005 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000008 dxy : -0.000001 11 C s : 0.000341 s : 0.000341 pz : 0.002863 p : 0.004004 px : 0.000191 py : 0.000949 dz2 : 0.000003 d : -0.000045 dxz : -0.000011 dyz : 0.000003 dx2y2 : -0.000027 dxy : -0.000014 12 C s : 0.000057 s : 0.000057 pz : 0.001052 p : 0.000919 px : 0.000078 py : -0.000211 dz2 : -0.000021 d : -0.000051 dxz : -0.000003 dyz : 0.000002 dx2y2 : -0.000029 dxy : -0.000000 13 C s : 0.000115 s : 0.000115 pz : -0.000595 p : -0.000712 px : -0.000093 py : -0.000023 dz2 : -0.000007 d : -0.000037 dxz : 0.000002 dyz : -0.000005 dx2y2 : -0.000025 dxy : -0.000003 14 C s : 0.000026 s : 0.000026 pz : -0.000032 p : -0.000196 px : -0.000112 py : -0.000053 dz2 : -0.000001 d : -0.000005 dxz : 0.000005 dyz : -0.000004 dx2y2 : -0.000005 dxy : -0.000001 15 C s : -0.000019 s : -0.000019 pz : 0.001055 p : 0.001074 px : 0.000132 py : -0.000113 dz2 : -0.000008 d : -0.000055 dxz : -0.000002 dyz : -0.000005 dx2y2 : -0.000037 dxy : -0.000003 16 C s : 0.000255 s : 0.000255 pz : 0.000050 p : 0.000358 px : 0.000027 py : 0.000281 dz2 : 0.000000 d : -0.000036 dxz : -0.000002 dyz : 0.000010 dx2y2 : -0.000004 dxy : -0.000039 17 C s : -0.000100 s : -0.000100 pz : 0.000123 p : 0.000146 px : 0.000054 py : -0.000031 dz2 : -0.000007 d : -0.000043 dxz : -0.000005 dyz : -0.000002 dx2y2 : -0.000012 dxy : -0.000017 18 C s : 0.000155 s : 0.000155 pz : -0.000121 p : -0.000155 px : 0.000098 py : -0.000132 dz2 : 0.000004 d : -0.000023 dxz : 0.000004 dyz : -0.000001 dx2y2 : -0.000013 dxy : -0.000018 19 C s : 0.000074 s : 0.000074 pz : 0.000231 p : 0.000751 px : 0.000335 py : 0.000185 dz2 : -0.000006 d : -0.000048 dxz : 0.000001 dyz : -0.000005 dx2y2 : -0.000012 dxy : -0.000028 20 C s : 0.000282 s : 0.000282 pz : 0.006456 p : 0.007821 px : 0.000348 py : 0.001017 dz2 : -0.000028 d : -0.000064 dxz : 0.000020 dyz : -0.000024 dx2y2 : -0.000029 dxy : -0.000003 21 C s : 0.000069 s : 0.000069 pz : 0.000200 p : 0.000174 px : -0.000051 py : 0.000025 dz2 : -0.000015 d : -0.000058 dxz : -0.000009 dyz : -0.000004 dx2y2 : -0.000030 dxy : -0.000001 22 H s : -0.000821 s : -0.000821 23 H s : -0.000012 s : -0.000012 24 H s : 0.000028 s : 0.000028 25 H s : -0.000813 s : -0.000813 26 H s : -0.000102 s : -0.000102 27 H s : -0.000135 s : -0.000135 28 H s : 0.000109 s : 0.000109 29 H s : -0.000271 s : -0.000271 30 H s : -0.001408 s : -0.001408 31 H s : -0.000049 s : -0.000049 32 H s : -0.000894 s : -0.000894 33 H s : -0.000090 s : -0.000090 34 H s : -0.000303 s : -0.000303 35 H s : -0.000076 s : -0.000076 36 H s : -0.000039 s : -0.000039 37 H s : -0.000319 s : -0.000319 38 H s : 0.000388 s : 0.000388 39 H s : -0.000814 s : -0.000814 40 H s : -0.000514 s : -0.000514 41 H s : 0.000046 s : 0.000046 42 H s : -0.000527 s : -0.000527 43 H s : 0.000508 s : 0.000508 44 H s : -0.000675 s : -0.000675 45 H s : -0.000056 s : -0.000056 46 H s : -0.000011 s : -0.000011 47 H s : -0.000082 s : -0.000082 48 H s : -0.000910 s : -0.000910 49 H s : 0.000019 s : 0.000019 50 H s : -0.000474 s : -0.000474 51 H s : 0.000106 s : 0.000106 52 H s : -0.000535 s : -0.000535 53 H s : 0.000338 s : 0.000338 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: -0.204142 0.570388 1 O : -0.236873 0.017169 2 H : 0.159010 0.008280 3 N : -0.676706 -0.003001 4 N : -0.669637 -0.003920 5 N : -0.670054 -0.005477 6 N : -0.677165 -0.003952 7 O : -0.128149 0.416956 8 C : -0.038917 0.001224 9 C : 0.047854 0.000602 10 C : -0.203553 -0.000672 11 C : 0.051838 0.002657 12 C : -0.039333 0.000870 13 C : 0.053004 -0.000839 14 C : -0.201552 -0.000274 15 C : 0.049364 0.000898 16 C : 0.066291 0.000008 17 C : 0.063784 -0.000254 18 C : 0.065395 -0.000274 19 C : 0.064381 0.000165 20 C : -0.037661 0.005581 21 C : -0.041534 -0.000085 22 H : 0.157822 -0.000587 23 H : 0.154104 -0.000112 24 H : 0.166193 -0.000018 25 H : 0.159780 -0.000574 26 H : 0.157211 -0.000094 27 H : 0.157444 -0.000092 28 H : 0.164665 0.000377 29 H : 0.151522 -0.000233 30 H : 0.155608 -0.000923 31 H : 0.157315 -0.000087 32 H : 0.157229 -0.000687 33 H : 0.162431 -0.000149 34 H : 0.166126 -0.000252 35 H : 0.161982 -0.000038 36 H : 0.165506 -0.000003 37 H : 0.163868 -0.000141 38 H : 0.168368 0.000476 39 H : 0.158858 -0.000537 40 H : 0.167689 -0.000378 41 H : 0.169557 -0.000027 42 H : 0.170040 -0.000397 43 H : 0.166436 0.000367 44 H : 0.160407 -0.000530 45 H : 0.167301 -0.000144 46 H : 0.169108 -0.000003 47 H : 0.148072 -0.000081 48 H : 0.156931 -0.000680 49 H : 0.169551 0.000047 50 H : 0.167528 -0.000361 51 H : 0.168241 0.000076 52 H : 0.165772 -0.000372 53 H : 0.171690 0.000107 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.243498 s : 2.243498 pz : 2.328559 p : 7.012589 px : 2.344204 py : 2.339825 dz2 : 1.154273 d : 6.666855 dxz : 1.099644 dyz : 1.359678 dx2y2 : 1.101577 dxy : 1.951683 f0 : 0.094788 f : 0.271811 f+1 : 0.058826 f-1 : 0.058594 f+2 : 0.006479 f-2 : 0.001036 f+3 : 0.026460 f-3 : 0.025629 g0 : 0.004128 g : 0.009388 g+1 : 0.001663 g-1 : 0.002048 g+2 : 0.000341 g-2 : 0.000108 g+3 : 0.000104 g-3 : 0.000095 g+4 : 0.000582 g-4 : 0.000319 1 O s : 3.479206 s : 3.479206 pz : 1.529813 p : 4.710966 px : 1.585335 py : 1.595817 dz2 : 0.012460 d : 0.043949 dxz : 0.009172 dyz : 0.015612 dx2y2 : 0.001996 dxy : 0.004709 f0 : 0.000801 f : 0.002752 f+1 : 0.000409 f-1 : 0.000603 f+2 : 0.000149 f-2 : 0.000602 f+3 : 0.000172 f-3 : 0.000015 2 H s : 0.671989 s : 0.671989 pz : 0.056572 p : 0.169001 px : 0.048414 py : 0.064016 3 N s : 3.212483 s : 3.212483 pz : 1.346195 p : 4.113944 px : 1.448036 py : 1.319714 dz2 : 0.073314 d : 0.328630 dxz : 0.054675 dyz : 0.080350 dx2y2 : 0.065271 dxy : 0.055021 f0 : 0.003588 f : 0.021649 f+1 : 0.002561 f-1 : 0.003521 f+2 : 0.003536 f-2 : 0.003139 f+3 : 0.002294 f-3 : 0.003011 4 N s : 3.215402 s : 3.215402 pz : 1.338203 p : 4.114369 px : 1.320760 py : 1.455406 dz2 : 0.069506 d : 0.318442 dxz : 0.075930 dyz : 0.056958 dx2y2 : 0.062642 dxy : 0.053405 f0 : 0.003727 f : 0.021425 f+1 : 0.002997 f-1 : 0.002745 f+2 : 0.003617 f-2 : 0.003064 f+3 : 0.002811 f-3 : 0.002464 5 N s : 3.218977 s : 3.218977 pz : 1.338506 p : 4.112868 px : 1.453928 py : 1.320435 dz2 : 0.068490 d : 0.317012 dxz : 0.050761 dyz : 0.078463 dx2y2 : 0.062060 dxy : 0.057238 f0 : 0.002681 f : 0.021196 f+1 : 0.002690 f-1 : 0.004380 f+2 : 0.002954 f-2 : 0.003000 f+3 : 0.002490 f-3 : 0.003000 6 N s : 3.211286 s : 3.211286 pz : 1.340547 p : 4.116139 px : 1.320025 py : 1.455566 dz2 : 0.075502 d : 0.327971 dxz : 0.077002 dyz : 0.057484 dx2y2 : 0.065208 dxy : 0.052775 f0 : 0.003757 f : 0.021769 f+1 : 0.003411 f-1 : 0.002700 f+2 : 0.003709 f-2 : 0.002977 f+3 : 0.002763 f-3 : 0.002452 7 O s : 3.640029 s : 3.640029 pz : 1.574579 p : 4.411919 px : 1.358412 py : 1.478928 dz2 : 0.032510 d : 0.070645 dxz : 0.014734 dyz : 0.019110 dx2y2 : 0.001446 dxy : 0.002845 f0 : 0.002675 f : 0.005556 f+1 : 0.001037 f-1 : 0.001432 f+2 : 0.000123 f-2 : 0.000255 f+3 : 0.000013 f-3 : 0.000022 8 C s : 2.878426 s : 2.878426 pz : 0.915208 p : 3.069395 px : 1.049414 py : 1.104773 dz2 : 0.022634 d : 0.091097 dxz : 0.017134 dyz : 0.021623 dx2y2 : 0.024978 dxy : 0.004728 9 C s : 2.844513 s : 2.844513 pz : 1.021929 p : 3.000886 px : 1.029902 py : 0.949055 dz2 : 0.010547 d : 0.106748 dxz : 0.023711 dyz : 0.034711 dx2y2 : 0.017195 dxy : 0.020584 10 C s : 2.898080 s : 2.898080 pz : 1.079695 p : 3.217534 px : 1.051861 py : 1.085977 dz2 : 0.010080 d : 0.087939 dxz : 0.019363 dyz : 0.024312 dx2y2 : 0.010117 dxy : 0.024067 11 C s : 2.849175 s : 2.849175 pz : 0.945742 p : 2.995312 px : 1.001558 py : 1.048013 dz2 : 0.018081 d : 0.103675 dxz : 0.032630 dyz : 0.013754 dx2y2 : 0.020146 dxy : 0.019064 12 C s : 2.878655 s : 2.878655 pz : 0.929403 p : 3.068417 px : 1.095267 py : 1.043747 dz2 : 0.023073 d : 0.092261 dxz : 0.020524 dyz : 0.017412 dx2y2 : 0.026268 dxy : 0.004984 13 C s : 2.842423 s : 2.842423 pz : 0.965310 p : 2.995619 px : 1.060276 py : 0.970033 dz2 : 0.024512 d : 0.108954 dxz : 0.010731 dyz : 0.028885 dx2y2 : 0.030981 dxy : 0.013846 14 C s : 2.894100 s : 2.894100 pz : 1.123249 p : 3.220169 px : 1.047621 py : 1.049298 dz2 : 0.014841 d : 0.087283 dxz : 0.014949 dyz : 0.016331 dx2y2 : 0.021737 dxy : 0.019426 15 C s : 2.842261 s : 2.842261 pz : 0.966295 p : 2.999263 px : 0.981724 py : 1.051245 dz2 : 0.024343 d : 0.109112 dxz : 0.027057 dyz : 0.013060 dx2y2 : 0.031194 dxy : 0.013458 16 C s : 2.838429 s : 2.838429 pz : 1.091284 p : 2.987732 px : 0.836087 py : 1.060362 dz2 : 0.028848 d : 0.107548 dxz : 0.015064 dyz : 0.009631 dx2y2 : 0.028329 dxy : 0.025676 17 C s : 2.841682 s : 2.841682 pz : 1.067587 p : 2.986066 px : 1.063153 py : 0.855327 dz2 : 0.030705 d : 0.108469 dxz : 0.006801 dyz : 0.018005 dx2y2 : 0.029581 dxy : 0.023377 18 C s : 2.839332 s : 2.839332 pz : 1.076627 p : 2.987062 px : 1.069591 py : 0.840845 dz2 : 0.029868 d : 0.108211 dxz : 0.007731 dyz : 0.017779 dx2y2 : 0.030763 dxy : 0.022069 19 C s : 2.840490 s : 2.840490 pz : 1.087426 p : 2.987398 px : 0.831674 py : 1.068298 dz2 : 0.028638 d : 0.107731 dxz : 0.016831 dyz : 0.008968 dx2y2 : 0.029750 dxy : 0.023545 20 C s : 2.877752 s : 2.877752 pz : 0.911768 p : 3.068260 px : 1.105137 py : 1.051355 dz2 : 0.022435 d : 0.091648 dxz : 0.022426 dyz : 0.017020 dx2y2 : 0.024953 dxy : 0.004815 21 C s : 2.881538 s : 2.881538 pz : 0.879143 p : 3.068615 px : 1.068786 py : 1.120686 dz2 : 0.023448 d : 0.091381 dxz : 0.016033 dyz : 0.024000 dx2y2 : 0.022521 dxy : 0.005379 22 H s : 0.842178 s : 0.842178 23 H s : 0.845896 s : 0.845896 24 H s : 0.833807 s : 0.833807 25 H s : 0.840220 s : 0.840220 26 H s : 0.842789 s : 0.842789 27 H s : 0.842556 s : 0.842556 28 H s : 0.835335 s : 0.835335 29 H s : 0.848478 s : 0.848478 30 H s : 0.844392 s : 0.844392 31 H s : 0.842685 s : 0.842685 32 H s : 0.842771 s : 0.842771 33 H s : 0.837569 s : 0.837569 34 H s : 0.833874 s : 0.833874 35 H s : 0.838018 s : 0.838018 36 H s : 0.834494 s : 0.834494 37 H s : 0.836132 s : 0.836132 38 H s : 0.831632 s : 0.831632 39 H s : 0.841142 s : 0.841142 40 H s : 0.832311 s : 0.832311 41 H s : 0.830443 s : 0.830443 42 H s : 0.829960 s : 0.829960 43 H s : 0.833564 s : 0.833564 44 H s : 0.839593 s : 0.839593 45 H s : 0.832699 s : 0.832699 46 H s : 0.830892 s : 0.830892 47 H s : 0.851928 s : 0.851928 48 H s : 0.843069 s : 0.843069 49 H s : 0.830449 s : 0.830449 50 H s : 0.832472 s : 0.832472 51 H s : 0.831759 s : 0.831759 52 H s : 0.834228 s : 0.834228 53 H s : 0.828310 s : 0.828310 SPIN 0 Rus : 0.001550 s : 0.001550 pz : -0.000875 p : 0.000573 px : -0.000247 py : 0.001696 dz2 : 0.007077 d : 0.560942 dxz : 0.112091 dyz : 0.414812 dx2y2 : 0.023954 dxy : 0.003007 f0 : 0.000598 f : 0.006682 f+1 : 0.002103 f-1 : 0.003652 f+2 : 0.000126 f-2 : 0.000019 f+3 : 0.000104 f-3 : 0.000080 g0 : -0.000019 g : 0.000641 g+1 : 0.000161 g-1 : 0.000514 g+2 : -0.000020 g-2 : 0.000017 g+3 : -0.000002 g-3 : -0.000002 g+4 : -0.000007 g-4 : -0.000000 1 O s : 0.002488 s : 0.002488 pz : 0.005554 p : 0.007029 px : -0.022359 py : 0.023834 dz2 : -0.000027 d : 0.007461 dxz : 0.001649 dyz : 0.005645 dx2y2 : 0.000017 dxy : 0.000178 f0 : 0.000006 f : 0.000190 f+1 : 0.000034 f-1 : 0.000112 f+2 : 0.000007 f-2 : 0.000020 f+3 : 0.000012 f-3 : -0.000001 2 H s : 0.008463 s : 0.008463 pz : 0.000006 p : -0.000184 px : -0.000653 py : 0.000464 3 N s : 0.000070 s : 0.000070 pz : -0.000351 p : -0.003905 px : -0.003378 py : -0.000176 dz2 : 0.000055 d : 0.000815 dxz : 0.000505 dyz : 0.000167 dx2y2 : 0.000348 dxy : -0.000260 f0 : 0.000010 f : 0.000018 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000009 f-2 : -0.000000 f+3 : 0.000007 f-3 : -0.000009 4 N s : -0.000373 s : -0.000373 pz : -0.000411 p : -0.006217 px : -0.000390 py : -0.005417 dz2 : 0.000124 d : 0.002520 dxz : 0.000190 dyz : 0.002151 dx2y2 : 0.000283 dxy : -0.000228 f0 : 0.000037 f : 0.000150 f+1 : -0.000000 f-1 : 0.000032 f+2 : 0.000070 f-2 : 0.000013 f+3 : -0.000008 f-3 : 0.000006 5 N s : -0.000460 s : -0.000460 pz : -0.000287 p : -0.006469 px : -0.005892 py : -0.000291 dz2 : 0.000104 d : 0.001398 dxz : 0.000813 dyz : 0.000369 dx2y2 : 0.000253 dxy : -0.000141 f0 : 0.000015 f : 0.000054 f+1 : 0.000003 f-1 : 0.000001 f+2 : 0.000025 f-2 : 0.000002 f+3 : 0.000010 f-3 : -0.000003 6 N s : -0.000494 s : -0.000494 pz : -0.000640 p : -0.007286 px : -0.000489 py : -0.006157 dz2 : 0.000062 d : 0.003712 dxz : 0.000097 dyz : 0.003303 dx2y2 : 0.000465 dxy : -0.000216 f0 : 0.000036 f : 0.000117 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000063 f-2 : 0.000013 f+3 : -0.000005 f-3 : 0.000004 7 O s : 0.004891 s : 0.004891 pz : 0.007393 p : 0.403843 px : 0.107340 py : 0.289109 dz2 : 0.000107 d : 0.007603 dxz : 0.001416 dyz : 0.006082 dx2y2 : 0.000037 dxy : -0.000038 f0 : -0.000025 f : 0.000619 f+1 : 0.000117 f-1 : 0.000521 f+2 : 0.000014 f-2 : -0.000003 f+3 : -0.000002 f-3 : -0.000004 8 C s : -0.000083 s : -0.000083 pz : 0.001318 p : 0.001414 px : 0.000007 py : 0.000089 dz2 : -0.000042 d : -0.000106 dxz : 0.000009 dyz : -0.000010 dx2y2 : -0.000060 dxy : -0.000004 9 C s : 0.000090 s : 0.000090 pz : 0.000209 p : 0.000610 px : 0.000152 py : 0.000249 dz2 : -0.000012 d : -0.000097 dxz : -0.000018 dyz : -0.000024 dx2y2 : -0.000035 dxy : -0.000009 10 C s : -0.000153 s : -0.000153 pz : -0.000083 p : -0.000542 px : -0.000304 py : -0.000156 dz2 : -0.000004 d : 0.000024 dxz : 0.000004 dyz : 0.000009 dx2y2 : 0.000017 dxy : -0.000002 11 C s : -0.000057 s : -0.000057 pz : 0.002201 p : 0.002802 px : 0.000158 py : 0.000443 dz2 : 0.000024 d : -0.000087 dxz : -0.000047 dyz : 0.000026 dx2y2 : -0.000053 dxy : -0.000037 12 C s : 0.000031 s : 0.000031 pz : 0.000996 p : 0.000986 px : 0.000045 py : -0.000055 dz2 : -0.000045 d : -0.000147 dxz : -0.000011 dyz : -0.000020 dx2y2 : -0.000070 dxy : -0.000000 13 C s : -0.000064 s : -0.000064 pz : -0.000517 p : -0.000696 px : -0.000187 py : 0.000009 dz2 : -0.000013 d : -0.000080 dxz : 0.000001 dyz : -0.000004 dx2y2 : -0.000056 dxy : -0.000007 14 C s : -0.000020 s : -0.000020 pz : -0.000044 p : -0.000252 px : -0.000136 py : -0.000072 dz2 : -0.000004 d : -0.000002 dxz : 0.000019 dyz : -0.000008 dx2y2 : -0.000007 dxy : -0.000002 15 C s : 0.000000 s : 0.000000 pz : 0.001042 p : 0.001054 px : 0.000080 py : -0.000067 dz2 : -0.000012 d : -0.000156 dxz : -0.000016 dyz : -0.000031 dx2y2 : -0.000090 dxy : -0.000007 16 C s : -0.000043 s : -0.000043 pz : 0.000018 p : 0.000146 px : 0.000033 py : 0.000095 dz2 : -0.000003 d : -0.000095 dxz : -0.000005 dyz : 0.000025 dx2y2 : -0.000011 dxy : -0.000102 17 C s : -0.000100 s : -0.000100 pz : 0.000017 p : -0.000062 px : -0.000020 py : -0.000058 dz2 : -0.000011 d : -0.000092 dxz : -0.000011 dyz : -0.000002 dx2y2 : -0.000025 dxy : -0.000044 18 C s : -0.000058 s : -0.000058 pz : -0.000104 p : -0.000159 px : 0.000041 py : -0.000097 dz2 : 0.000013 d : -0.000057 dxz : 0.000009 dyz : -0.000002 dx2y2 : -0.000026 dxy : -0.000050 19 C s : -0.000084 s : -0.000084 pz : 0.000136 p : 0.000355 px : 0.000191 py : 0.000027 dz2 : -0.000011 d : -0.000106 dxz : 0.000010 dyz : -0.000010 dx2y2 : -0.000029 dxy : -0.000065 20 C s : -0.000011 s : -0.000011 pz : 0.005139 p : 0.005713 px : 0.000189 py : 0.000385 dz2 : -0.000036 d : -0.000120 dxz : 0.000010 dyz : -0.000016 dx2y2 : -0.000075 dxy : -0.000004 21 C s : -0.000015 s : -0.000015 pz : 0.000192 p : 0.000077 px : -0.000099 py : -0.000016 dz2 : -0.000042 d : -0.000148 dxz : -0.000031 dyz : -0.000006 dx2y2 : -0.000067 dxy : -0.000001 22 H s : -0.000587 s : -0.000587 23 H s : -0.000112 s : -0.000112 24 H s : -0.000018 s : -0.000018 25 H s : -0.000574 s : -0.000574 26 H s : -0.000094 s : -0.000094 27 H s : -0.000092 s : -0.000092 28 H s : 0.000377 s : 0.000377 29 H s : -0.000233 s : -0.000233 30 H s : -0.000923 s : -0.000923 31 H s : -0.000087 s : -0.000087 32 H s : -0.000687 s : -0.000687 33 H s : -0.000149 s : -0.000149 34 H s : -0.000252 s : -0.000252 35 H s : -0.000038 s : -0.000038 36 H s : -0.000003 s : -0.000003 37 H s : -0.000141 s : -0.000141 38 H s : 0.000476 s : 0.000476 39 H s : -0.000537 s : -0.000537 40 H s : -0.000378 s : -0.000378 41 H s : -0.000027 s : -0.000027 42 H s : -0.000397 s : -0.000397 43 H s : 0.000367 s : 0.000367 44 H s : -0.000530 s : -0.000530 45 H s : -0.000144 s : -0.000144 46 H s : -0.000003 s : -0.000003 47 H s : -0.000081 s : -0.000081 48 H s : -0.000680 s : -0.000680 49 H s : 0.000047 s : 0.000047 50 H s : -0.000361 s : -0.000361 51 H s : 0.000076 s : 0.000076 52 H s : -0.000372 s : -0.000372 53 H s : 0.000107 s : 0.000107 ***************************** * 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 Ru 16.1056 16.0000 -0.1056 7.0090 6.6930 0.3160 1 O 8.5581 8.0000 -0.5581 2.1561 2.1514 0.0048 2 H 0.6251 1.0000 0.3749 0.8607 0.8606 0.0002 3 N 7.7736 7.0000 -0.7736 3.7487 3.7487 0.0000 4 N 7.7092 7.0000 -0.7092 3.7307 3.7306 0.0001 5 N 7.7116 7.0000 -0.7116 3.7654 3.7654 0.0001 6 N 7.7372 7.0000 -0.7372 3.7414 3.7413 0.0001 7 O 8.3180 8.0000 -0.3180 2.3900 2.2386 0.1514 8 C 6.0813 6.0000 -0.0813 3.8037 3.8037 0.0000 9 C 5.9285 6.0000 0.0715 4.0115 4.0115 0.0000 10 C 6.2011 6.0000 -0.2011 4.2073 4.2073 0.0000 11 C 5.9132 6.0000 0.0868 3.9827 3.9827 0.0000 12 C 6.0968 6.0000 -0.0968 3.8298 3.8298 0.0000 13 C 5.8907 6.0000 0.1093 3.9213 3.9213 0.0000 14 C 6.2251 6.0000 -0.2251 4.1813 4.1813 0.0000 15 C 5.9293 6.0000 0.0707 3.9590 3.9590 0.0000 16 C 5.9068 6.0000 0.0932 3.9513 3.9513 0.0000 17 C 5.9708 6.0000 0.0292 3.9326 3.9326 0.0000 18 C 5.9358 6.0000 0.0642 3.9208 3.9208 0.0000 19 C 5.9101 6.0000 0.0899 3.9149 3.9149 0.0000 20 C 6.0626 6.0000 -0.0626 3.8254 3.8254 0.0001 21 C 6.0648 6.0000 -0.0648 3.8473 3.8473 0.0000 22 H 0.8340 1.0000 0.1660 0.9437 0.9437 0.0000 23 H 0.8130 1.0000 0.1870 0.9597 0.9597 0.0000 24 H 0.7841 1.0000 0.2159 0.9334 0.9334 0.0000 25 H 0.8216 1.0000 0.1784 0.9364 0.9364 0.0000 26 H 0.7910 1.0000 0.2090 0.9354 0.9354 0.0000 27 H 0.8096 1.0000 0.1904 0.9424 0.9424 0.0000 28 H 0.7997 1.0000 0.2003 0.9330 0.9330 0.0000 29 H 0.8160 1.0000 0.1840 0.9584 0.9584 0.0000 30 H 0.8368 1.0000 0.1632 0.9436 0.9436 0.0000 31 H 0.8128 1.0000 0.1872 0.9439 0.9439 0.0000 32 H 0.8319 1.0000 0.1681 0.9362 0.9362 0.0000 33 H 0.7907 1.0000 0.2093 0.9389 0.9389 0.0000 34 H 0.8478 1.0000 0.1522 0.9454 0.9454 0.0000 35 H 0.8432 1.0000 0.1568 0.9533 0.9533 0.0000 36 H 0.8423 1.0000 0.1577 0.9312 0.9312 0.0000 37 H 0.7937 1.0000 0.2063 0.9112 0.9112 0.0000 38 H 0.8345 1.0000 0.1655 0.9415 0.9415 0.0000 39 H 0.8542 1.0000 0.1458 0.9496 0.9496 0.0000 40 H 0.8297 1.0000 0.1703 0.9386 0.9386 0.0000 41 H 0.8169 1.0000 0.1831 0.9434 0.9434 0.0000 42 H 0.8265 1.0000 0.1735 0.9403 0.9403 0.0000 43 H 0.8185 1.0000 0.1815 0.9415 0.9415 0.0000 44 H 0.8451 1.0000 0.1549 0.9381 0.9381 0.0000 45 H 0.8261 1.0000 0.1739 0.9417 0.9417 0.0000 46 H 0.8379 1.0000 0.1621 0.9349 0.9349 0.0000 47 H 0.8495 1.0000 0.1505 0.9439 0.9439 0.0000 48 H 0.8495 1.0000 0.1505 0.9380 0.9380 0.0000 49 H 0.8019 1.0000 0.1981 0.9247 0.9247 0.0000 50 H 0.8376 1.0000 0.1624 0.9453 0.9453 0.0000 51 H 0.8280 1.0000 0.1720 0.9519 0.9519 0.0000 52 H 0.8314 1.0000 0.1686 0.9391 0.9391 0.0000 53 H 0.7891 1.0000 0.2109 0.9187 0.9187 0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.0532 B( 0-Ru, 3-N ) : 0.5546 B( 0-Ru, 4-N ) : 0.5749 B( 0-Ru, 5-N ) : 0.5702 B( 0-Ru, 6-N ) : 0.5483 B( 0-Ru, 7-O ) : 1.9481 B( 0-Ru, 12-C ) : 0.1154 B( 1-O , 2-H ) : 0.8448 B( 1-O , 7-O ) : 0.2276 B( 3-N , 8-C ) : 0.9908 B( 3-N , 13-C ) : 0.9702 B( 3-N , 18-C ) : 0.9624 B( 4-N , 11-C ) : 0.9674 B( 4-N , 12-C ) : 0.9963 B( 4-N , 19-C ) : 0.9802 B( 5-N , 9-C ) : 0.9626 B( 5-N , 17-C ) : 0.9545 B( 5-N , 21-C ) : 1.0439 B( 6-N , 15-C ) : 0.9779 B( 6-N , 16-C ) : 0.9815 B( 6-N , 20-C ) : 1.0101 B( 8-C , 22-H ) : 0.8959 B( 8-C , 23-H ) : 0.8890 B( 8-C , 24-H ) : 0.8682 B( 9-C , 10-C ) : 1.1978 B( 9-C , 34-H ) : 0.8617 B( 9-C , 35-H ) : 0.8746 B( 10-C , 11-C ) : 1.1771 B( 10-C , 36-H ) : 0.8744 B( 10-C , 37-H ) : 0.8489 B( 11-C , 38-H ) : 0.8493 B( 11-C , 39-H ) : 0.8812 B( 12-C , 25-H ) : 0.8862 B( 12-C , 26-H ) : 0.8815 B( 12-C , 27-H ) : 0.8768 B( 13-C , 14-C ) : 1.1510 B( 13-C , 44-H ) : 0.8729 B( 13-C , 45-H ) : 0.8363 B( 14-C , 15-C ) : 1.1575 B( 14-C , 46-H ) : 0.8776 B( 14-C , 47-H ) : 0.9008 B( 15-C , 48-H ) : 0.8749 B( 15-C , 49-H ) : 0.8401 B( 16-C , 17-C ) : 1.1431 B( 16-C , 50-H ) : 0.8698 B( 16-C , 51-H ) : 0.8488 B( 17-C , 52-H ) : 0.8708 B( 17-C , 53-H ) : 0.8520 B( 18-C , 19-C ) : 1.1379 B( 18-C , 42-H ) : 0.8692 B( 18-C , 43-H ) : 0.8509 B( 19-C , 40-H ) : 0.8780 B( 19-C , 41-H ) : 0.8425 B( 20-C , 28-H ) : 0.8770 B( 20-C , 29-H ) : 0.8901 B( 20-C , 30-H ) : 0.8962 B( 21-C , 31-H ) : 0.8841 B( 21-C , 32-H ) : 0.8998 B( 21-C , 33-H ) : 0.8694 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 34 sec Total time .... 34.445 sec Sum of individual times .... 32.708 sec ( 95.0%) Fock matrix formation .... 29.248 sec ( 84.9%) Split-RI-J .... 2.472 sec ( 8.5% of F) Chain of spheres X .... 22.509 sec ( 77.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.461 sec ( 8.4% of F) Basis function eval. .... 0.251 sec ( 10.2% of XC) Density eval. .... 0.574 sec ( 23.3% of XC) XC-Functional eval. .... 0.024 sec ( 1.0% of XC) XC-Potential eval. .... 0.799 sec ( 32.4% of XC) Diagonalization .... 0.141 sec ( 0.4%) Density matrix formation .... 0.022 sec ( 0.1%) Population analysis .... 0.257 sec ( 0.7%) Initial guess .... 0.228 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.144 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.140 sec ( 0.4%) Grid generation .... 2.673 sec ( 7.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1015.203712411625 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 020_Freq_OH.gbw Electron density file ... 020_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.013942, -0.036831 0.001209) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.50734 1.57842 -1.89835 Nuclear contribution : 0.64689 -0.92540 2.72750 ----------------------------------------- Total Dipole Moment : 0.13955 0.65302 0.82915 ----------------------------------------- Magnitude (a.u.) : 1.06461 Magnitude (Debye) : 2.70603 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.013391 0.011882 0.008542 Rotational constants in MHz : 401.463960 356.203999 256.085053 Dipole components along the rotational axes: x,y,z [a.u.] : 0.237760 0.510789 0.903310 x,y,z [Debye]: 0.604338 1.298322 2.296031 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 54 Basis set dimensions ... 508 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 2.5 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 207.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.2 sec) Transforming the overlap derivative matrices ... done ( 0.4 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 26.7 sec) Making the Q(x) pseudodensities ... done ( 1.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) F(y): ECP integral derivatives ... done ( 48.8 sec) Two electron integral derivatives (RI) ... done ( 122.3 sec) Exchange-correlation integral derivatives ... done ( 199.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- 2 total processes killed (some possibly by mpirun during cleanup) ORCA finished by error termination in SCF Hessian Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scfhess_mpi 020_Freq_OH.scfhess.inp 020_Freq_OH [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : 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) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). cite the ECPs for Ru [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Ru [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 020_Freq_OH.inp | 1> #Calculationg Frequencies for [RuVI(O)(TMC,O)]2++H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "020_Opt_OH.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 2 | 14> Ru 0.00175653156039 -0.00137050790901 -0.01331944132737 newGTO "def2-TZVPP" end | 15> O 0.02364924869395 -0.00110702386031 1.87240000248089 newGTO "def2-TZVP" end | 16> H 0.42954378836330 0.63301851069208 2.47406212400034 newGTO "def2-TZVP" end | 17> N 2.14565711971478 0.00051559273880 0.08069104530656 newGTO "def2-TZVP" end | 18> N 0.15503137076447 2.12876897790653 -0.16536593736305 newGTO "def2-TZVP" end | 19> N -2.14540132408552 0.03241014317637 0.14315971253651 newGTO "def2-TZVP" end | 20> N -0.18842785134060 -2.14126284217688 0.04040394388949 newGTO "def2-TZVP" end | 21> O 0.08251751681963 -0.08985957976364 -1.70029527167588 newGTO "def2-TZVP" end | 22> C 2.81973458080762 -0.32955903594525 -1.19029201200727 | 23> C -2.75794564847973 1.14146823996699 -0.66738405774959 | 24> C -1.89506448062798 1.78056618434596 -1.73343787073106 | 25> C -0.69414008251948 2.62745769231313 -1.30455366225971 | 26> C -0.22255062539223 2.85614423836263 1.06011910085810 | 27> C 2.61194569073198 -0.93368322096757 1.13876318122780 | 28> C 2.15387454149248 -2.37513525415720 0.98293915674906 | 29> C 0.67255154960492 -2.69205603265987 1.11759884499870 | 30> C -1.63277757381199 -2.36867749760495 0.31568293383848 | 31> C -2.48250616949052 -1.32380751731999 -0.36820560781182 | 32> C 2.44869667052591 1.41676533105272 0.41897644869039 | 33> C 1.60900242113229 2.34698720820512 -0.41756183217499 | 34> C 0.12738978755861 -2.79412014939985 -1.24423693439798 | 35> C -2.68131948565158 0.15394446423064 1.51581046727917 | 36> H 3.90838012191799 -0.22614016906293 -1.05077081545651 | 37> H 2.59699051049436 -1.35819315305058 -1.49015363460644 | 38> H 2.48601700742936 0.34254665172747 -1.98824428997691 | 39> H -0.06545246621524 3.93486982814333 0.89796042433235 | 40> H -1.27754215489226 2.68572326216200 1.30060250032489 | 41> H 0.39659104595203 2.54512422535896 1.90972991936460 | 42> H -0.56396174856095 -2.44817221243392 -2.02109566721795 | 43> H 1.14723456161633 -2.56497880767180 -1.56799538612325 | 44> H 0.02506959757874 -3.88504397828899 -1.12104266141373 | 45> H -2.37583543117874 1.10871016178904 1.95798015144806 | 46> H -3.78200199733979 0.11002468062886 1.46106991696880 | 47> H -2.31292128888563 -0.65305194894885 2.15599999336758 | 48> H -3.66669436808562 0.73417355752276 -1.13768180207829 | 49> H -3.08545721882963 1.91001459173540 0.04485461343677 | 50> H -2.56339733523154 2.47213803180646 -2.27530758075701 | 51> H -1.59405894579374 1.02948729705557 -2.47710873848604 | 52> H -0.03744572123173 2.73387601666686 -2.17811344493991 | 53> H -1.03154553714590 3.63785529207475 -1.02867531636736 | 54> H 1.87553935625800 3.39408010926116 -0.19658730202769 | 55> H 1.79402361101222 2.17697710318124 -1.48576454848365 | 56> H 3.51913986266937 1.61895390641874 0.24425148360006 | 57> H 2.26157189163448 1.56111776645124 1.49234121481594 | 58> H 3.71538638625699 -0.90717186132254 1.13600965148345 | 59> H 2.27823501980952 -0.53529304434838 2.10488454503527 | 60> H 2.64511479340690 -2.92370764843577 1.80377816276083 | 61> H 2.56968211733485 -2.82240495590759 0.06734081003331 | 62> H 0.54309430342713 -3.78850397346359 1.11799215564701 | 63> H 0.28879065185675 -2.30606313960921 2.07038921841561 | 64> H -1.92486441965398 -3.37215636074929 -0.03321733218108 | 65> H -1.78130998683072 -2.34711022271918 1.40242482421125 | 66> H -3.54970490422093 -1.53190384125843 -0.17738431167074 | 67> H -2.32680480875029 -1.32935674681808 -1.45717814364001 | 68> * | 69> | 70> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru 0.001757 -0.001371 -0.013319 O 0.023649 -0.001107 1.872400 H 0.429544 0.633019 2.474062 N 2.145657 0.000516 0.080691 N 0.155031 2.128769 -0.165366 N -2.145401 0.032410 0.143160 N -0.188428 -2.141263 0.040404 O 0.082518 -0.089860 -1.700295 C 2.819735 -0.329559 -1.190292 C -2.757946 1.141468 -0.667384 C -1.895064 1.780566 -1.733438 C -0.694140 2.627458 -1.304554 C -0.222551 2.856144 1.060119 C 2.611946 -0.933683 1.138763 C 2.153875 -2.375135 0.982939 C 0.672552 -2.692056 1.117599 C -1.632778 -2.368677 0.315683 C -2.482506 -1.323808 -0.368206 C 2.448697 1.416765 0.418976 C 1.609002 2.346987 -0.417562 C 0.127390 -2.794120 -1.244237 C -2.681319 0.153944 1.515810 H 3.908380 -0.226140 -1.050771 H 2.596991 -1.358193 -1.490154 H 2.486017 0.342547 -1.988244 H -0.065452 3.934870 0.897960 H -1.277542 2.685723 1.300603 H 0.396591 2.545124 1.909730 H -0.563962 -2.448172 -2.021096 H 1.147235 -2.564979 -1.567995 H 0.025070 -3.885044 -1.121043 H -2.375835 1.108710 1.957980 H -3.782002 0.110025 1.461070 H -2.312921 -0.653052 2.156000 H -3.666694 0.734174 -1.137682 H -3.085457 1.910015 0.044855 H -2.563397 2.472138 -2.275308 H -1.594059 1.029487 -2.477109 H -0.037446 2.733876 -2.178113 H -1.031546 3.637855 -1.028675 H 1.875539 3.394080 -0.196587 H 1.794024 2.176977 -1.485765 H 3.519140 1.618954 0.244251 H 2.261572 1.561118 1.492341 H 3.715386 -0.907172 1.136010 H 2.278235 -0.535293 2.104885 H 2.645115 -2.923708 1.803778 H 2.569682 -2.822405 0.067341 H 0.543094 -3.788504 1.117992 H 0.288791 -2.306063 2.070389 H -1.924864 -3.372156 -0.033217 H -1.781310 -2.347110 1.402425 H -3.549705 -1.531904 -0.177384 H -2.326805 -1.329357 -1.457178 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 0.003319 -0.002590 -0.025170 1 O 8.0000 0 15.999 0.044691 -0.002092 3.538323 2 H 1.0000 0 1.008 0.811720 1.196232 4.675300 3 N 7.0000 0 14.007 4.054704 0.000974 0.152484 4 N 7.0000 0 14.007 0.292967 4.022790 -0.312496 5 N 7.0000 0 14.007 -4.054221 0.061246 0.270533 6 N 7.0000 0 14.007 -0.356077 -4.046400 0.076352 7 O 8.0000 0 15.999 0.155936 -0.169810 -3.213092 8 C 6.0000 0 12.011 5.328526 -0.622776 -2.249326 9 C 6.0000 0 12.011 -5.211762 2.157062 -1.261173 10 C 6.0000 0 12.011 -3.581153 3.364782 -3.275723 11 C 6.0000 0 12.011 -1.311735 4.965175 -2.465249 12 C 6.0000 0 12.011 -0.420560 5.397330 2.003335 13 C 6.0000 0 12.011 4.935862 -1.764406 2.151951 14 C 6.0000 0 12.011 4.070233 -4.488355 1.857486 15 C 6.0000 0 12.011 1.270938 -5.087249 2.111956 16 C 6.0000 0 12.011 -3.085502 -4.476152 0.596554 17 C 6.0000 0 12.011 -4.691257 -2.501634 -0.695808 18 C 6.0000 0 12.011 4.627366 2.677298 0.791751 19 C 6.0000 0 12.011 3.040574 4.435163 -0.789078 20 C 6.0000 0 12.011 0.240732 -5.280122 -2.351267 21 C 6.0000 0 12.011 -5.066960 0.290913 2.864467 22 H 1.0000 0 1.008 7.385768 -0.427343 -1.985669 23 H 1.0000 0 1.008 4.907601 -2.566613 -2.815982 24 H 1.0000 0 1.008 4.697891 0.647319 -3.757237 25 H 1.0000 0 1.008 -0.123687 7.435826 1.696899 26 H 1.0000 0 1.008 -2.414205 5.075281 2.457783 27 H 1.0000 0 1.008 0.749448 4.809588 3.608867 28 H 1.0000 0 1.008 -1.065733 -4.626375 -3.819317 29 H 1.0000 0 1.008 2.167959 -4.847107 -2.963082 30 H 1.0000 0 1.008 0.047375 -7.341669 -2.118464 31 H 1.0000 0 1.008 -4.489678 2.095159 3.700046 32 H 1.0000 0 1.008 -7.146948 0.207917 2.761022 33 H 1.0000 0 1.008 -4.370788 -1.234089 4.074250 34 H 1.0000 0 1.008 -6.929048 1.387387 -2.149907 35 H 1.0000 0 1.008 -5.830669 3.609404 0.084763 36 H 1.0000 0 1.008 -4.844119 4.671664 -4.299708 37 H 1.0000 0 1.008 -3.012335 1.945449 -4.681057 38 H 1.0000 0 1.008 -0.070762 5.166277 -4.116038 39 H 1.0000 0 1.008 -1.949339 6.874550 -1.943915 40 H 1.0000 0 1.008 3.544256 6.413882 -0.371496 41 H 1.0000 0 1.008 3.390213 4.113891 -2.807688 42 H 1.0000 0 1.008 6.650211 3.059380 0.461568 43 H 1.0000 0 1.008 4.273752 2.950085 2.820116 44 H 1.0000 0 1.008 7.021063 -1.714306 2.146747 45 H 1.0000 0 1.008 4.305240 -1.011557 3.977655 46 H 1.0000 0 1.008 4.998543 -5.525007 3.408647 47 H 1.0000 0 1.008 4.855995 -5.333572 0.127256 48 H 1.0000 0 1.008 1.026299 -7.159235 2.112699 49 H 1.0000 0 1.008 0.545735 -4.357828 3.912469 50 H 1.0000 0 1.008 -3.637467 -6.372452 -0.062772 51 H 1.0000 0 1.008 -3.366188 -4.435396 2.650199 52 H 1.0000 0 1.008 -6.707970 -2.894879 -0.335208 53 H 1.0000 0 1.008 -4.397024 -2.512120 -2.753668 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.885846542337 0.00000000 0.00000000 H 2 1 0 0.963775326192 128.99225266 0.00000000 N 1 2 3 2.145961616819 86.82401148 57.77552934 N 1 2 3 2.141052438013 94.01628358 331.98807498 N 1 2 3 2.153117208849 86.49727006 238.72567375 N 1 2 3 2.148998721237 88.63445088 152.92058732 O 1 2 3 1.691224439499 175.46815452 99.15871320 C 4 1 2 1.476051359551 114.72851650 165.72875199 C 6 1 2 1.504061705833 112.24306439 127.82985393 C 10 6 1 1.513103044910 117.31508060 16.87348584 C 5 1 2 1.505832415478 110.04981843 217.94846945 C 5 1 2 1.474264736148 114.42494044 340.70553610 C 4 1 2 1.486495576786 110.12147448 42.04376931 C 14 4 1 1.520491456193 115.36227731 57.67817702 C 7 1 2 1.484926773451 109.64388817 320.26415544 C 7 1 2 1.487831330700 104.04832129 80.02847821 C 6 1 2 1.488106350464 100.75636713 248.60154685 C 4 1 2 1.487290591906 102.37787551 282.92000943 C 5 1 2 1.491728454077 103.13948167 98.39315016 C 7 1 2 1.475217147000 113.57560716 196.64826355 C 6 1 2 1.478563140886 115.48119900 4.84184662 H 9 4 1 1.102411329992 108.72453228 175.78812874 H 9 4 1 1.094358287053 110.68180543 295.35667961 H 9 4 1 1.095363552479 110.54417678 55.43473963 H 13 5 1 1.102099889319 108.91122061 177.35508116 H 13 5 1 1.095391574673 110.63436418 296.86442862 H 13 5 1 1.096315830683 111.07461919 58.37128197 H 21 7 1 1.095972815513 110.03060224 298.67636659 H 21 7 1 1.094261692981 111.37677618 58.63881231 H 21 7 1 1.102615549778 108.70499909 178.83477170 H 22 6 1 1.095633184222 110.19610502 63.08047381 H 22 6 1 1.102917706257 108.20234209 182.71400609 H 22 6 1 1.093984950344 111.13582497 303.11389213 H 10 6 1 1.101314288500 107.06637541 139.71050711 H 10 6 1 1.097821136735 106.74312532 253.84682444 H 11 10 6 1.103885504654 105.37851721 173.61408440 H 11 10 6 1.098985981021 110.13844520 60.65449566 H 12 5 1 1.098034169697 107.25920958 263.98429294 H 12 5 1 1.100388391500 106.69838296 149.49971674 H 20 5 1 1.102848685995 109.91211955 198.10746227 H 20 5 1 1.097357425657 107.83315125 81.15415595 H 19 4 1 1.103294004806 109.64375877 194.53785425 H 19 4 1 1.099074715222 108.21034187 77.91949922 H 14 4 1 1.103762566251 107.26076480 179.17148294 H 14 4 1 1.097026906835 107.65023532 294.37742768 H 15 14 4 1.102735385601 105.13622969 176.20811431 H 15 14 4 1.100575512512 110.89815394 63.92651429 H 16 7 1 1.104064047134 107.49583378 179.63782176 H 16 7 1 1.097302344754 107.25513872 63.78303757 H 17 7 1 1.101823919653 109.75297285 156.99371050 H 17 7 1 1.097057410236 108.16234436 273.63840471 H 18 6 1 1.103915751544 109.35366115 169.64565313 H 18 6 1 1.100061312597 108.22233740 286.91658750 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.563733495619 0.00000000 0.00000000 H 2 1 0 1.821271421133 128.99225266 0.00000000 N 1 2 3 4.055279749695 86.82401148 57.77552934 N 1 2 3 4.046002746208 94.01628358 331.98807498 N 1 2 3 4.068801858958 86.49727006 238.72567375 N 1 2 3 4.061019045284 88.63445088 152.92058732 O 1 2 3 3.195951021647 175.46815452 99.15871320 C 4 1 2 2.789332829154 114.72851650 165.72875199 C 6 1 2 2.842264712543 112.24306439 127.82985393 C 10 6 1 2.859350367282 117.31508060 16.87348584 C 5 1 2 2.845610868834 110.04981843 217.94846945 C 5 1 2 2.785956600217 114.42494044 340.70553610 C 4 1 2 2.809069539411 110.12147448 42.04376931 C 14 4 1 2.873312441172 115.36227731 57.67817702 C 7 1 2 2.806104930749 109.64388817 320.26415544 C 7 1 2 2.811593748492 104.04832129 80.02847821 C 6 1 2 2.812113460527 100.75636713 248.60154685 C 4 1 2 2.810571900260 102.37787551 282.92000943 C 5 1 2 2.818958244383 103.13948167 98.39315016 C 7 1 2 2.787756395894 113.57560716 196.64826355 C 6 1 2 2.794079407985 115.48119900 4.84184662 H 9 4 1 2.083255500616 108.72453228 175.78812874 H 9 4 1 2.068037454916 110.68180543 295.35667961 H 9 4 1 2.069937131265 110.54417678 55.43473963 H 13 5 1 2.082666963038 108.91122061 177.35508116 H 13 5 1 2.069990085537 110.63436418 296.86442862 H 13 5 1 2.071736676274 111.07461919 58.37128197 H 21 7 1 2.071088471543 110.03060224 298.67636659 H 21 7 1 2.067854918575 111.37677618 58.63881231 H 21 7 1 2.083641420083 108.70499909 178.83477170 H 22 6 1 2.070446661416 110.19610502 63.08047381 H 22 6 1 2.084212413079 108.20234209 182.71400609 H 22 6 1 2.067331950781 111.13582497 303.11389213 H 10 6 1 2.081182392639 107.06637541 139.71050711 H 10 6 1 2.074581292460 106.74312532 253.84682444 H 11 10 6 2.086041287002 105.37851721 173.61408440 H 11 10 6 2.076782529149 110.13844520 60.65449566 H 12 5 1 2.074983866414 107.25920958 263.98429294 H 12 5 1 2.079432700881 106.69838296 149.49971674 H 20 5 1 2.084081983686 109.91211955 198.10746227 H 20 5 1 2.073705005516 107.83315125 81.15415595 H 19 4 1 2.084923514280 109.64375877 194.53785425 H 19 4 1 2.076950212487 108.21034187 77.91949922 H 14 4 1 2.085808967089 107.26076480 179.17148294 H 14 4 1 2.073080415460 107.65023532 294.37742768 H 15 14 4 2.083867876969 105.13622969 176.20811431 H 15 14 4 2.079786308347 110.89815394 63.92651429 H 16 7 1 2.086378683392 107.49583378 179.63782176 H 16 7 1 2.073600917694 107.25513872 63.78303757 H 17 7 1 2.082145455948 109.75297285 156.99371050 H 17 7 1 2.073138058535 108.16234436 273.63840471 H 18 6 1 2.086098445341 109.35366115 169.64565313 H 18 6 1 2.078814611330 108.22233740 286.91658750 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Ru : 7s7p5d2f1g contracted to 6s4p3d2f1g pattern {211111/4111/311/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Ru : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Ru ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 0Ru ECP group => 1 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 444 # of primitive gaussian functions ... 824 # of contracted shells ... 234 # of contracted basis functions ... 508 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 771 # of primitive gaussian functions ... 2027 # of contracted shells ... 488 # of contracted aux-basis functions ... 1432 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 2.82 Integral package used ... LIBINT One Electron integrals ECP integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 24637 of 27495 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.021 sec) Shell pair data done in ( 0.032 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 3.108 sec ( 0.052 min) One electron matrix time ... 2.520 sec ( 0.042 min) = 81.1% Schwartz matrix evaluation time ... 0.334 sec ( 0.006 min) = 10.8% Two index repulsion integral time ... 0.069 sec ( 0.001 min) = 2.2% Cholesky decomposition of V ... 0.122 sec ( 0.002 min) = 3.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1432 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 020_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 2 Number of Electrons NEL .... 175 Basis Dimension Dim .... 508 Nuclear Repulsion ENuc .... 2477.8310603252 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT 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 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.685e-04 Time for diagonalization ... 0.046 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.100 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 020_Opt_OH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 62906 ( 0.0 sec) # of grid points (after weights+screening) ... 53705 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 53705 Total number of batches ... 866 Average number of points per batch ... 62 Average number of grid points per atom ... 995 Average number of shells per batch ... 187.88 (80.29%) Average number of basis functions per batch ... 423.23 (83.31%) Average number of large shells per batch ... 137.95 (73.42%) Average number of large basis fcns per batch ... 302.05 (71.37%) Maximum spatial batch extension ... 3.95, 3.33, 6.09 au Average spatial batch extension ... 0.10, 0.10, 0.11 au Time for grid setup = 0.284 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 23320 ( 0.0 sec) # of grid points (after weights+screening) ... 20049 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 20049 Total number of batches ... 340 Average number of points per batch ... 58 Average number of grid points per atom ... 371 Average number of shells per batch ... 187.57 (80.16%) Average number of basis functions per batch ... 424.87 (83.64%) Average number of large shells per batch ... 140.17 (74.73%) Average number of large basis fcns per batch ... 309.04 (72.74%) Maximum spatial batch extension ... 3.93, 4.22, 5.05 au Average spatial batch extension ... 0.12, 0.12, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 29984 ( 0.0 sec) # of grid points (after weights+screening) ... 25748 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 25748 Total number of batches ... 425 Average number of points per batch ... 60 Average number of grid points per atom ... 477 Average number of shells per batch ... 189.36 (80.92%) Average number of basis functions per batch ... 428.64 (84.38%) Average number of large shells per batch ... 140.79 (74.35%) Average number of large basis fcns per batch ... 311.29 (72.62%) Maximum spatial batch extension ... 3.69, 4.13, 4.23 au Average spatial batch extension ... 0.13, 0.11, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 54284 ( 0.0 sec) # of grid points (after weights+screening) ... 46473 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 46473 Total number of batches ... 755 Average number of points per batch ... 61 Average number of grid points per atom ... 861 Average number of shells per batch ... 187.94 (80.32%) Average number of basis functions per batch ... 423.78 (83.42%) Average number of large shells per batch ... 139.22 (74.08%) Average number of large basis fcns per batch ... 306.00 (72.21%) Maximum spatial batch extension ... 4.50, 3.69, 6.40 au Average spatial batch extension ... 0.11, 0.11, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.048 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Ru used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1364 GEPOL Volume ... 2509.1965 GEPOL Surface-area ... 1044.2015 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -1015.20407325 -1015.2040732547 0.000001 0.000001 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 246756 ( 0.0 sec) # of grid points (after weights+screening) ... 205206 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 205206 Total number of batches ... 3232 Average number of points per batch ... 63 Average number of grid points per atom ... 3800 Average number of shells per batch ... 176.22 (75.31%) Average number of basis functions per batch ... 391.96 (77.16%) Average number of large shells per batch ... 126.67 (71.88%) Average number of large basis fcns per batch ... 273.55 (69.79%) Maximum spatial batch extension ... 10.06, 11.32, 12.58 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.3 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000217314 Integrated number of electrons ... 174.999356062 Previous integrated no of electrons ... 175.001989225 Old exchange energy = -15.757564679 Eh New exchange energy = -15.756986522 Eh Exchange energy change after final integration = 0.000578157 Eh Total energy after final integration = -1015.203712412 Eh Final COS-X integration done in = 10.493 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1015.20371241 Eh -27625.09745 eV Components: Nuclear Repulsion : 2477.83106033 Eh 67425.21098 eV Electronic Energy : -3493.03477274 Eh -95050.30843 eV One Electron Energy: -6300.08318446 Eh -171433.97898 eV Two Electron Energy: 2807.04841172 Eh 76383.67055 eV CPCM Dielectric : -0.24326890 Eh -6.61968 eV Virial components: Potential Energy : -1962.40091707 Eh -53399.64374 eV Kinetic Energy : 947.19720466 Eh 25774.54629 eV Virial Ratio : 2.07179762 DFT components: N(Alpha) : 87.999683146423 electrons N(Beta) : 86.999672915323 electrons N(Total) : 174.999356061747 electrons E(X) : -118.122201051872 Eh E(C) : -6.949070096112 Eh E(XC) : -125.071271147983 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02900875 Charge-correction : 0.00634918 Eh 0.17277 eV Free-energy (cav+disp) : 0.00525699 Eh 0.14305 eV Corrected G(solv) : -1015.19210623 Eh -27624.78163 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5541e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5751e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.3691e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9118e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (020_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (020_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (020_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.757530 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007530 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.012538 -517.3575 1 1.0000 -18.971423 -516.2387 2 1.0000 -14.262385 -388.0992 3 1.0000 -14.260896 -388.0587 4 1.0000 -14.260650 -388.0520 5 1.0000 -14.255866 -387.9218 6 1.0000 -10.107867 -275.0490 7 1.0000 -10.106695 -275.0172 8 1.0000 -10.105978 -274.9976 9 1.0000 -10.103222 -274.9226 10 1.0000 -10.101723 -274.8819 11 1.0000 -10.100217 -274.8409 12 1.0000 -10.099965 -274.8340 13 1.0000 -10.096405 -274.7371 14 1.0000 -10.092807 -274.6393 15 1.0000 -10.089145 -274.5396 16 1.0000 -10.087054 -274.4827 17 1.0000 -10.086443 -274.4661 18 1.0000 -10.067157 -273.9413 19 1.0000 -10.066202 -273.9153 20 1.0000 -3.088212 -84.0345 21 1.0000 -1.974216 -53.7211 22 1.0000 -1.935647 -52.6716 23 1.0000 -1.932275 -52.5799 24 1.0000 -0.986495 -26.8439 25 1.0000 -0.967521 -26.3276 26 1.0000 -0.965228 -26.2652 27 1.0000 -0.952563 -25.9205 28 1.0000 -0.948098 -25.7990 29 1.0000 -0.941211 -25.6116 30 1.0000 -0.799088 -21.7443 31 1.0000 -0.776987 -21.1429 32 1.0000 -0.765147 -20.8207 33 1.0000 -0.745177 -20.2773 34 1.0000 -0.713839 -19.4245 35 1.0000 -0.706255 -19.2182 36 1.0000 -0.699947 -19.0465 37 1.0000 -0.672598 -18.3023 38 1.0000 -0.670914 -18.2565 39 1.0000 -0.625944 -17.0328 40 1.0000 -0.614594 -16.7240 41 1.0000 -0.593864 -16.1599 42 1.0000 -0.592102 -16.1119 43 1.0000 -0.574957 -15.6454 44 1.0000 -0.535673 -14.5764 45 1.0000 -0.529692 -14.4137 46 1.0000 -0.527593 -14.3565 47 1.0000 -0.522423 -14.2159 48 1.0000 -0.519592 -14.1388 49 1.0000 -0.515494 -14.0273 50 1.0000 -0.502773 -13.6811 51 1.0000 -0.497295 -13.5321 52 1.0000 -0.492217 -13.3939 53 1.0000 -0.482484 -13.1291 54 1.0000 -0.478384 -13.0175 55 1.0000 -0.466224 -12.6866 56 1.0000 -0.458901 -12.4873 57 1.0000 -0.447293 -12.1715 58 1.0000 -0.444360 -12.0917 59 1.0000 -0.434614 -11.8265 60 1.0000 -0.431375 -11.7383 61 1.0000 -0.426747 -11.6124 62 1.0000 -0.425681 -11.5834 63 1.0000 -0.411719 -11.2035 64 1.0000 -0.406972 -11.0743 65 1.0000 -0.403845 -10.9892 66 1.0000 -0.397366 -10.8129 67 1.0000 -0.395737 -10.7686 68 1.0000 -0.393324 -10.7029 69 1.0000 -0.390125 -10.6158 70 1.0000 -0.385843 -10.4993 71 1.0000 -0.380318 -10.3490 72 1.0000 -0.375807 -10.2262 73 1.0000 -0.372648 -10.1403 74 1.0000 -0.366799 -9.9811 75 1.0000 -0.363839 -9.9006 76 1.0000 -0.358307 -9.7500 77 1.0000 -0.356027 -9.6880 78 1.0000 -0.351716 -9.5707 79 1.0000 -0.349026 -9.4975 80 1.0000 -0.345981 -9.4146 81 1.0000 -0.335897 -9.1402 82 1.0000 -0.334011 -9.0889 83 1.0000 -0.321815 -8.7570 84 1.0000 -0.302262 -8.2250 85 1.0000 -0.296457 -8.0670 86 1.0000 -0.293719 -7.9925 87 1.0000 -0.241248 -6.5647 88 0.0000 -0.178689 -4.8624 89 0.0000 -0.097429 -2.6512 90 0.0000 -0.031054 -0.8450 91 0.0000 0.006064 0.1650 92 0.0000 0.017227 0.4688 93 0.0000 0.026361 0.7173 94 0.0000 0.028377 0.7722 95 0.0000 0.046413 1.2630 96 0.0000 0.054094 1.4720 97 0.0000 0.055189 1.5018 98 0.0000 0.061114 1.6630 99 0.0000 0.063060 1.7159 100 0.0000 0.064690 1.7603 101 0.0000 0.068156 1.8546 102 0.0000 0.075346 2.0503 103 0.0000 0.078699 2.1415 104 0.0000 0.083960 2.2847 105 0.0000 0.086711 2.3595 106 0.0000 0.091730 2.4961 107 0.0000 0.096323 2.6211 108 0.0000 0.098600 2.6830 109 0.0000 0.101956 2.7744 110 0.0000 0.103958 2.8288 111 0.0000 0.106417 2.8958 112 0.0000 0.111367 3.0304 113 0.0000 0.114949 3.1279 114 0.0000 0.118099 3.2136 115 0.0000 0.122625 3.3368 116 0.0000 0.126723 3.4483 117 0.0000 0.129514 3.5243 118 0.0000 0.132503 3.6056 119 0.0000 0.137762 3.7487 120 0.0000 0.140579 3.8253 121 0.0000 0.142204 3.8696 122 0.0000 0.146336 3.9820 123 0.0000 0.147593 4.0162 124 0.0000 0.153453 4.1757 125 0.0000 0.161968 4.4074 126 0.0000 0.166250 4.5239 127 0.0000 0.171712 4.6725 128 0.0000 0.173839 4.7304 129 0.0000 0.177733 4.8364 130 0.0000 0.183141 4.9835 131 0.0000 0.184699 5.0259 132 0.0000 0.194306 5.2873 133 0.0000 0.196154 5.3376 134 0.0000 0.210038 5.7154 135 0.0000 0.219886 5.9834 136 0.0000 0.223649 6.0858 137 0.0000 0.228188 6.2093 138 0.0000 0.233586 6.3562 139 0.0000 0.237407 6.4602 140 0.0000 0.242607 6.6017 141 0.0000 0.243189 6.6175 142 0.0000 0.249298 6.7837 143 0.0000 0.262675 7.1477 144 0.0000 0.271194 7.3796 145 0.0000 0.275431 7.4949 146 0.0000 0.277845 7.5605 147 0.0000 0.290286 7.8991 148 0.0000 0.311976 8.4893 149 0.0000 0.329819 8.9748 150 0.0000 0.342494 9.3197 151 0.0000 0.350724 9.5437 152 0.0000 0.371413 10.1067 153 0.0000 0.376072 10.2334 154 0.0000 0.384559 10.4644 155 0.0000 0.384984 10.4759 156 0.0000 0.391180 10.6445 157 0.0000 0.397057 10.8045 158 0.0000 0.402925 10.9641 159 0.0000 0.412560 11.2263 160 0.0000 0.414191 11.2707 161 0.0000 0.419432 11.4133 162 0.0000 0.425176 11.5696 163 0.0000 0.427740 11.6394 164 0.0000 0.436383 11.8746 165 0.0000 0.444703 12.1010 166 0.0000 0.452908 12.3243 167 0.0000 0.462285 12.5794 168 0.0000 0.464807 12.6480 169 0.0000 0.471095 12.8191 170 0.0000 0.477278 12.9874 171 0.0000 0.482739 13.1360 172 0.0000 0.490683 13.3522 173 0.0000 0.506817 13.7912 174 0.0000 0.514068 13.9885 175 0.0000 0.519423 14.1342 176 0.0000 0.521220 14.1831 177 0.0000 0.528291 14.3755 178 0.0000 0.535743 14.5783 179 0.0000 0.542063 14.7503 180 0.0000 0.546409 14.8686 181 0.0000 0.550684 14.9849 182 0.0000 0.553608 15.0644 183 0.0000 0.556182 15.1345 184 0.0000 0.565580 15.3902 185 0.0000 0.575032 15.6474 186 0.0000 0.580533 15.7971 187 0.0000 0.588059 16.0019 188 0.0000 0.596843 16.2409 189 0.0000 0.601366 16.3640 190 0.0000 0.604805 16.4576 191 0.0000 0.612080 16.6556 192 0.0000 0.615507 16.7488 193 0.0000 0.616896 16.7866 194 0.0000 0.622500 16.9391 195 0.0000 0.627198 17.0669 196 0.0000 0.633650 17.2425 197 0.0000 0.635953 17.3052 198 0.0000 0.638865 17.3844 199 0.0000 0.641318 17.4511 200 0.0000 0.647246 17.6125 201 0.0000 0.649293 17.6682 202 0.0000 0.651162 17.7190 203 0.0000 0.656831 17.8733 204 0.0000 0.659986 17.9591 205 0.0000 0.661054 17.9882 206 0.0000 0.663417 18.0525 207 0.0000 0.667485 18.1632 208 0.0000 0.670829 18.2542 209 0.0000 0.674814 18.3626 210 0.0000 0.682546 18.5730 211 0.0000 0.685309 18.6482 212 0.0000 0.688522 18.7356 213 0.0000 0.694104 18.8875 214 0.0000 0.698531 19.0080 215 0.0000 0.700697 19.0669 216 0.0000 0.701980 19.1018 217 0.0000 0.702571 19.1179 218 0.0000 0.718300 19.5459 219 0.0000 0.719135 19.5687 220 0.0000 0.722847 19.6697 221 0.0000 0.728413 19.8211 222 0.0000 0.732609 19.9353 223 0.0000 0.737585 20.0707 224 0.0000 0.738330 20.0910 225 0.0000 0.746854 20.3229 226 0.0000 0.758845 20.6492 227 0.0000 0.766097 20.8466 228 0.0000 0.766815 20.8661 229 0.0000 0.778284 21.1782 230 0.0000 0.786168 21.3927 231 0.0000 0.792111 21.5544 232 0.0000 0.799740 21.7620 233 0.0000 0.806368 21.9424 234 0.0000 0.811085 22.0708 235 0.0000 0.823825 22.4174 236 0.0000 0.831792 22.6342 237 0.0000 0.841544 22.8996 238 0.0000 0.848816 23.0974 239 0.0000 0.869316 23.6553 240 0.0000 0.876117 23.8404 241 0.0000 0.884533 24.0694 242 0.0000 0.895152 24.3583 243 0.0000 0.912734 24.8368 244 0.0000 0.916117 24.9288 245 0.0000 0.924608 25.1599 246 0.0000 0.936043 25.4710 247 0.0000 0.942082 25.6354 248 0.0000 0.954822 25.9820 249 0.0000 0.968974 26.3671 250 0.0000 0.971154 26.4264 251 0.0000 0.988363 26.8947 252 0.0000 1.009127 27.4597 253 0.0000 1.013591 27.5812 254 0.0000 1.031440 28.0669 255 0.0000 1.040080 28.3020 256 0.0000 1.049690 28.5635 257 0.0000 1.062301 28.9067 258 0.0000 1.073562 29.2131 259 0.0000 1.088346 29.6154 260 0.0000 1.092116 29.7180 261 0.0000 1.126164 30.6445 262 0.0000 1.128102 30.6972 263 0.0000 1.153919 31.3997 264 0.0000 1.161780 31.6136 265 0.0000 1.167123 31.7590 266 0.0000 1.196190 32.5500 267 0.0000 1.213661 33.0254 268 0.0000 1.220894 33.2222 269 0.0000 1.227056 33.3899 270 0.0000 1.235319 33.6147 271 0.0000 1.254127 34.1265 272 0.0000 1.261505 34.3273 273 0.0000 1.276497 34.7353 274 0.0000 1.284250 34.9462 275 0.0000 1.313844 35.7515 276 0.0000 1.318593 35.8807 277 0.0000 1.335396 36.3380 278 0.0000 1.360105 37.0103 279 0.0000 1.371245 37.3135 280 0.0000 1.383177 37.6382 281 0.0000 1.386378 37.7253 282 0.0000 1.399651 38.0864 283 0.0000 1.423725 38.7415 284 0.0000 1.449265 39.4365 285 0.0000 1.462043 39.7842 286 0.0000 1.499134 40.7935 287 0.0000 1.513859 41.1942 288 0.0000 1.528723 41.5987 289 0.0000 1.538070 41.8530 290 0.0000 1.548123 42.1266 291 0.0000 1.572622 42.7932 292 0.0000 1.577890 42.9366 293 0.0000 1.581500 43.0348 294 0.0000 1.597168 43.4612 295 0.0000 1.607705 43.7479 296 0.0000 1.613580 43.9077 297 0.0000 1.618965 44.0543 298 0.0000 1.636056 44.5194 299 0.0000 1.660355 45.1806 300 0.0000 1.672800 45.5192 301 0.0000 1.683204 45.8023 302 0.0000 1.698309 46.2133 303 0.0000 1.710053 46.5329 304 0.0000 1.717643 46.7395 305 0.0000 1.729764 47.0693 306 0.0000 1.740572 47.3634 307 0.0000 1.757068 47.8123 308 0.0000 1.758473 47.8505 309 0.0000 1.772212 48.2243 310 0.0000 1.775759 48.3209 311 0.0000 1.801151 49.0118 312 0.0000 1.815173 49.3934 313 0.0000 1.833599 49.8948 314 0.0000 1.842799 50.1451 315 0.0000 1.852197 50.4008 316 0.0000 1.866351 50.7860 317 0.0000 1.875944 51.0470 318 0.0000 1.883303 51.2473 319 0.0000 1.886043 51.3218 320 0.0000 1.905454 51.8501 321 0.0000 1.915168 52.1144 322 0.0000 1.920632 52.2631 323 0.0000 1.932139 52.5762 324 0.0000 1.942824 52.8669 325 0.0000 1.947751 53.0010 326 0.0000 1.951690 53.1082 327 0.0000 1.958604 53.2963 328 0.0000 1.971899 53.6581 329 0.0000 1.980914 53.9034 330 0.0000 1.995191 54.2919 331 0.0000 2.003197 54.5098 332 0.0000 2.023455 55.0610 333 0.0000 2.030992 55.2661 334 0.0000 2.034966 55.3742 335 0.0000 2.038930 55.4821 336 0.0000 2.045572 55.6628 337 0.0000 2.053555 55.8801 338 0.0000 2.066157 56.2230 339 0.0000 2.070442 56.3396 340 0.0000 2.076282 56.4985 341 0.0000 2.077305 56.5263 342 0.0000 2.089171 56.8492 343 0.0000 2.099689 57.1354 344 0.0000 2.106929 57.3325 345 0.0000 2.108491 57.3750 346 0.0000 2.123023 57.7704 347 0.0000 2.127917 57.9036 348 0.0000 2.132679 58.0332 349 0.0000 2.142774 58.3078 350 0.0000 2.153080 58.5883 351 0.0000 2.157920 58.7200 352 0.0000 2.164035 58.8864 353 0.0000 2.166631 58.9570 354 0.0000 2.183930 59.4278 355 0.0000 2.193540 59.6893 356 0.0000 2.208475 60.0956 357 0.0000 2.211185 60.1694 358 0.0000 2.217613 60.3443 359 0.0000 2.251093 61.2554 360 0.0000 2.257745 61.4364 361 0.0000 2.259425 61.4821 362 0.0000 2.274936 61.9042 363 0.0000 2.285528 62.1924 364 0.0000 2.297650 62.5222 365 0.0000 2.305412 62.7334 366 0.0000 2.325005 63.2666 367 0.0000 2.332555 63.4721 368 0.0000 2.347319 63.8738 369 0.0000 2.363842 64.3234 370 0.0000 2.377212 64.6872 371 0.0000 2.388046 64.9820 372 0.0000 2.396657 65.2164 373 0.0000 2.414521 65.7025 374 0.0000 2.433998 66.2324 375 0.0000 2.447569 66.6017 376 0.0000 2.448861 66.6369 377 0.0000 2.475603 67.3646 378 0.0000 2.498920 67.9991 379 0.0000 2.530366 68.8548 380 0.0000 2.546219 69.2862 381 0.0000 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0.0000 2.969548 80.8055 403 0.0000 2.981636 81.1344 404 0.0000 2.989871 81.3585 405 0.0000 3.001107 81.6643 406 0.0000 3.033262 82.5393 407 0.0000 3.091976 84.1369 408 0.0000 3.268503 88.9405 409 0.0000 3.295573 89.6771 410 0.0000 3.451268 93.9138 411 0.0000 3.487018 94.8866 412 0.0000 3.533723 96.1575 413 0.0000 3.554146 96.7132 414 0.0000 3.565378 97.0189 415 0.0000 3.585716 97.5723 416 0.0000 3.587993 97.6342 417 0.0000 3.607232 98.1578 418 0.0000 3.621819 98.5547 419 0.0000 3.701618 100.7262 420 0.0000 3.750756 102.0633 421 0.0000 3.776128 102.7537 422 0.0000 3.782455 102.9258 423 0.0000 3.791577 103.1741 424 0.0000 3.798759 103.3695 425 0.0000 3.894860 105.9845 426 0.0000 4.061158 110.5097 427 0.0000 4.090968 111.3209 428 0.0000 4.104381 111.6859 429 0.0000 4.111489 111.8793 430 0.0000 4.120746 112.1312 431 0.0000 4.129729 112.3756 432 0.0000 4.139916 112.6529 433 0.0000 4.147406 112.8567 434 0.0000 4.154214 113.0419 435 0.0000 4.176176 113.6395 436 0.0000 4.178551 113.7041 437 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5.077344 138.1616 472 0.0000 5.085279 138.3775 473 0.0000 5.092168 138.5649 474 0.0000 5.101432 138.8170 475 0.0000 5.126888 139.5097 476 0.0000 5.149846 140.1344 477 0.0000 5.166538 140.5886 478 0.0000 5.183951 141.0625 479 0.0000 5.196369 141.4004 480 0.0000 5.252933 142.9396 481 0.0000 5.284698 143.8039 482 0.0000 5.314111 144.6043 483 0.0000 5.397093 146.8624 484 0.0000 5.416260 147.3839 485 0.0000 5.625024 153.0647 486 0.0000 5.661235 154.0500 487 0.0000 5.700255 155.1118 488 0.0000 6.162503 167.6902 489 0.0000 6.179104 168.1420 490 0.0000 6.257873 170.2854 491 0.0000 6.309766 171.6975 492 0.0000 6.380916 173.6336 493 0.0000 6.424751 174.8264 494 0.0000 6.521815 177.4676 495 0.0000 6.655054 181.0932 496 0.0000 6.695527 182.1946 497 0.0000 6.900581 187.7744 498 0.0000 7.109772 193.4667 499 0.0000 7.320299 199.1955 500 0.0000 28.851559 785.0908 501 0.0000 32.014095 871.1478 502 0.0000 32.020651 871.3262 503 0.0000 32.073811 872.7728 504 0.0000 32.253020 877.6493 505 0.0000 43.621943 1187.0134 506 0.0000 43.767124 1190.9640 507 0.0000 94.994277 2584.9257 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: -0.105627 0.569091 1 O : -0.558124 0.002016 2 H : 0.374909 0.011350 3 N : -0.773584 -0.004652 4 N : -0.709218 -0.007020 5 N : -0.711569 -0.008534 6 N : -0.737225 -0.009739 7 O : -0.318042 0.438551 8 C : -0.081298 0.001745 9 C : 0.071464 0.001155 10 C : -0.201149 -0.000549 11 C : 0.086804 0.004300 12 C : -0.096825 0.000925 13 C : 0.109315 -0.000634 14 C : -0.225144 -0.000175 15 C : 0.070750 0.001000 16 C : 0.093196 0.000577 17 C : 0.029246 0.000003 18 C : 0.064207 -0.000023 19 C : 0.089852 0.000777 20 C : -0.062590 0.008039 21 C : -0.064776 0.000185 22 H : 0.166039 -0.000821 23 H : 0.186986 -0.000012 24 H : 0.215928 0.000028 25 H : 0.178354 -0.000813 26 H : 0.209044 -0.000102 27 H : 0.190409 -0.000135 28 H : 0.200301 0.000109 29 H : 0.184028 -0.000271 30 H : 0.163188 -0.001408 31 H : 0.187185 -0.000049 32 H : 0.168058 -0.000894 33 H : 0.209323 -0.000090 34 H : 0.152226 -0.000303 35 H : 0.156774 -0.000076 36 H : 0.157717 -0.000039 37 H : 0.206276 -0.000319 38 H : 0.165508 0.000388 39 H : 0.145794 -0.000814 40 H : 0.170253 -0.000514 41 H : 0.183077 0.000046 42 H : 0.173544 -0.000527 43 H : 0.181459 0.000508 44 H : 0.154881 -0.000675 45 H : 0.173925 -0.000056 46 H : 0.162107 -0.000011 47 H : 0.150545 -0.000082 48 H : 0.150546 -0.000910 49 H : 0.198098 0.000019 50 H : 0.162437 -0.000474 51 H : 0.171966 0.000106 52 H : 0.168570 -0.000535 53 H : 0.210884 0.000338 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.620251 s : 2.620251 pz : 2.242638 p : 7.146279 px : 2.448567 py : 2.455074 dz2 : 0.917856 d : 6.216227 dxz : 1.062832 dyz : 1.332796 dx2y2 : 0.943803 dxy : 1.958940 f0 : 0.034318 f : 0.118986 f+1 : 0.029353 f-1 : 0.028428 f+2 : 0.003008 f-2 : 0.000752 f+3 : 0.011608 f-3 : 0.011520 g0 : 0.001440 g : 0.003885 g+1 : 0.000875 g-1 : 0.000915 g+2 : 0.000094 g-2 : 0.000056 g+3 : 0.000046 g-3 : 0.000040 g+4 : 0.000279 g-4 : 0.000139 1 O s : 3.790343 s : 3.790343 pz : 1.511803 p : 4.746703 px : 1.628600 py : 1.606300 dz2 : 0.003402 d : 0.019686 dxz : 0.004193 dyz : 0.006832 dx2y2 : 0.002008 dxy : 0.003251 f0 : 0.000309 f : 0.001392 f+1 : 0.000237 f-1 : 0.000307 f+2 : 0.000102 f-2 : 0.000314 f+3 : 0.000098 f-3 : 0.000024 2 H s : 0.575747 s : 0.575747 pz : 0.017638 p : 0.049344 px : 0.014873 py : 0.016833 3 N s : 3.513059 s : 3.513059 pz : 1.395149 p : 4.158703 px : 1.509430 py : 1.254125 dz2 : 0.021548 d : 0.098513 dxz : 0.017513 dyz : 0.021793 dx2y2 : 0.017694 dxy : 0.019965 f0 : 0.000611 f : 0.003308 f+1 : 0.000310 f-1 : 0.000539 f+2 : 0.000656 f-2 : 0.000257 f+3 : 0.000369 f-3 : 0.000566 4 N s : 3.497656 s : 3.497656 pz : 1.375425 p : 4.111647 px : 1.252294 py : 1.483928 dz2 : 0.020041 d : 0.096635 dxz : 0.022005 dyz : 0.017802 dx2y2 : 0.016848 dxy : 0.019939 f0 : 0.000646 f : 0.003280 f+1 : 0.000402 f-1 : 0.000377 f+2 : 0.000661 f-2 : 0.000272 f+3 : 0.000493 f-3 : 0.000429 5 N s : 3.521750 s : 3.521750 pz : 1.347936 p : 4.089756 px : 1.475547 py : 1.266274 dz2 : 0.019795 d : 0.096809 dxz : 0.017504 dyz : 0.022459 dx2y2 : 0.017082 dxy : 0.019968 f0 : 0.000390 f : 0.003254 f+1 : 0.000327 f-1 : 0.000789 f+2 : 0.000534 f-2 : 0.000208 f+3 : 0.000451 f-3 : 0.000555 6 N s : 3.497064 s : 3.497064 pz : 1.364946 p : 4.138367 px : 1.258778 py : 1.514643 dz2 : 0.022260 d : 0.098481 dxz : 0.021406 dyz : 0.018294 dx2y2 : 0.017582 dxy : 0.018938 f0 : 0.000656 f : 0.003314 f+1 : 0.000514 f-1 : 0.000328 f+2 : 0.000671 f-2 : 0.000227 f+3 : 0.000486 f-3 : 0.000431 7 O s : 3.915158 s : 3.915158 pz : 1.491965 p : 4.372755 px : 1.375981 py : 1.504809 dz2 : 0.007969 d : 0.028412 dxz : 0.009047 dyz : 0.009136 dx2y2 : 0.000913 dxy : 0.001348 f0 : 0.000609 f : 0.001717 f+1 : 0.000441 f-1 : 0.000516 f+2 : 0.000045 f-2 : 0.000085 f+3 : 0.000008 f-3 : 0.000013 8 C s : 3.036124 s : 3.036124 pz : 0.891120 p : 3.003531 px : 1.015104 py : 1.097308 dz2 : 0.010401 d : 0.041643 dxz : 0.008839 dyz : 0.009166 dx2y2 : 0.010765 dxy : 0.002472 9 C s : 2.933475 s : 2.933475 pz : 0.978261 p : 2.947372 px : 1.059016 py : 0.910095 dz2 : 0.005388 d : 0.047688 dxz : 0.009620 dyz : 0.015552 dx2y2 : 0.007897 dxy : 0.009232 10 C s : 3.012104 s : 3.012104 pz : 1.107695 p : 3.151711 px : 1.000944 py : 1.043072 dz2 : 0.004452 d : 0.037334 dxz : 0.007753 dyz : 0.010152 dx2y2 : 0.005010 dxy : 0.009968 11 C s : 2.949684 s : 2.949684 pz : 0.905280 p : 2.917075 px : 0.954743 py : 1.057052 dz2 : 0.007738 d : 0.046437 dxz : 0.014990 dyz : 0.006595 dx2y2 : 0.009593 dxy : 0.007521 12 C s : 3.038983 s : 3.038983 pz : 0.899337 p : 3.015534 px : 1.086227 py : 1.029970 dz2 : 0.010422 d : 0.042308 dxz : 0.008927 dyz : 0.009013 dx2y2 : 0.011302 dxy : 0.002643 13 C s : 2.950856 s : 2.950856 pz : 0.965775 p : 2.890813 px : 1.001105 py : 0.923933 dz2 : 0.010039 d : 0.049016 dxz : 0.005401 dyz : 0.014259 dx2y2 : 0.013073 dxy : 0.006243 14 C s : 3.047161 s : 3.047161 pz : 1.061960 p : 3.141099 px : 1.037537 py : 1.041602 dz2 : 0.006006 d : 0.036885 dxz : 0.006898 dyz : 0.007488 dx2y2 : 0.008054 dxy : 0.008438 15 C s : 2.971220 s : 2.971220 pz : 0.972539 p : 2.908864 px : 0.944870 py : 0.991455 dz2 : 0.010007 d : 0.049167 dxz : 0.013411 dyz : 0.006548 dx2y2 : 0.012799 dxy : 0.006403 16 C s : 2.956527 s : 2.956527 pz : 1.056851 p : 2.902346 px : 0.802055 py : 1.043440 dz2 : 0.012898 d : 0.047931 dxz : 0.006470 dyz : 0.004433 dx2y2 : 0.013766 dxy : 0.010364 17 C s : 3.005744 s : 3.005744 pz : 1.057418 p : 2.916567 px : 1.041529 py : 0.817620 dz2 : 0.013412 d : 0.048443 dxz : 0.003493 dyz : 0.008017 dx2y2 : 0.013944 dxy : 0.009577 18 C s : 2.989395 s : 2.989395 pz : 1.048142 p : 2.898194 px : 1.048918 py : 0.801133 dz2 : 0.013283 d : 0.048204 dxz : 0.003683 dyz : 0.007383 dx2y2 : 0.014729 dxy : 0.009127 19 C s : 2.961852 s : 2.961852 pz : 1.057428 p : 2.900237 px : 0.798511 py : 1.044298 dz2 : 0.012900 d : 0.048058 dxz : 0.006950 dyz : 0.004108 dx2y2 : 0.014376 dxy : 0.009725 20 C s : 3.017515 s : 3.017515 pz : 0.890019 p : 3.003097 px : 1.097715 py : 1.015363 dz2 : 0.010486 d : 0.041978 dxz : 0.009444 dyz : 0.008753 dx2y2 : 0.010791 dxy : 0.002503 21 C s : 3.014897 s : 3.014897 pz : 0.864068 p : 3.007624 px : 1.027555 py : 1.116001 dz2 : 0.011501 d : 0.042255 dxz : 0.008085 dyz : 0.010006 dx2y2 : 0.009936 dxy : 0.002727 22 H s : 0.833961 s : 0.833961 23 H s : 0.813014 s : 0.813014 24 H s : 0.784072 s : 0.784072 25 H s : 0.821646 s : 0.821646 26 H s : 0.790956 s : 0.790956 27 H s : 0.809591 s : 0.809591 28 H s : 0.799699 s : 0.799699 29 H s : 0.815972 s : 0.815972 30 H s : 0.836812 s : 0.836812 31 H s : 0.812815 s : 0.812815 32 H s : 0.831942 s : 0.831942 33 H s : 0.790677 s : 0.790677 34 H s : 0.847774 s : 0.847774 35 H s : 0.843226 s : 0.843226 36 H s : 0.842283 s : 0.842283 37 H s : 0.793724 s : 0.793724 38 H s : 0.834492 s : 0.834492 39 H s : 0.854206 s : 0.854206 40 H s : 0.829747 s : 0.829747 41 H s : 0.816923 s : 0.816923 42 H s : 0.826456 s : 0.826456 43 H s : 0.818541 s : 0.818541 44 H s : 0.845119 s : 0.845119 45 H s : 0.826075 s : 0.826075 46 H s : 0.837893 s : 0.837893 47 H s : 0.849455 s : 0.849455 48 H s : 0.849454 s : 0.849454 49 H s : 0.801902 s : 0.801902 50 H s : 0.837563 s : 0.837563 51 H s : 0.828034 s : 0.828034 52 H s : 0.831430 s : 0.831430 53 H s : 0.789116 s : 0.789116 SPIN 0 Rus : 0.009350 s : 0.009350 pz : -0.003336 p : -0.006656 px : -0.002367 py : -0.000953 dz2 : 0.006743 d : 0.564011 dxz : 0.112508 dyz : 0.416110 dx2y2 : 0.026875 dxy : 0.001775 f0 : 0.000410 f : 0.002402 f+1 : 0.000696 f-1 : 0.000969 f+2 : 0.000074 f-2 : 0.000005 f+3 : 0.000103 f-3 : 0.000145 g0 : -0.000032 g : -0.000016 g+1 : 0.000013 g-1 : 0.000036 g+2 : -0.000038 g-2 : 0.000010 g+3 : -0.000004 g-3 : -0.000002 g+4 : 0.000000 g-4 : 0.000001 1 O s : 0.000151 s : 0.000151 pz : 0.002564 p : 0.000336 px : -0.024587 py : 0.022359 dz2 : -0.000086 d : 0.001463 dxz : 0.000343 dyz : 0.001119 dx2y2 : -0.000010 dxy : 0.000097 f0 : 0.000003 f : 0.000067 f+1 : 0.000014 f-1 : 0.000025 f+2 : 0.000002 f-2 : 0.000008 f+3 : 0.000012 f-3 : 0.000002 2 H s : 0.011396 s : 0.011396 pz : 0.000245 p : -0.000046 px : -0.000209 py : -0.000083 3 N s : -0.000508 s : -0.000508 pz : 0.000176 p : -0.004329 px : -0.004241 py : -0.000264 dz2 : 0.000009 d : 0.000182 dxz : 0.000155 dyz : 0.000049 dx2y2 : 0.000077 dxy : -0.000109 f0 : 0.000002 f : 0.000004 f+1 : -0.000002 f-1 : -0.000000 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000000 f-3 : -0.000001 4 N s : -0.000759 s : -0.000759 pz : 0.000006 p : -0.006975 px : -0.000289 py : -0.006692 dz2 : 0.000049 d : 0.000678 dxz : 0.000018 dyz : 0.000668 dx2y2 : 0.000026 dxy : -0.000082 f0 : 0.000011 f : 0.000036 f+1 : 0.000000 f-1 : 0.000010 f+2 : 0.000015 f-2 : 0.000002 f+3 : -0.000001 f-3 : -0.000001 5 N s : -0.001193 s : -0.001193 pz : -0.000185 p : -0.007717 px : -0.007426 py : -0.000106 dz2 : 0.000012 d : 0.000363 dxz : 0.000307 dyz : 0.000097 dx2y2 : 0.000039 dxy : -0.000091 f0 : 0.000007 f : 0.000013 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000001 f-3 : -0.000001 6 N s : -0.001547 s : -0.001547 pz : -0.000091 p : -0.009238 px : -0.000818 py : -0.008329 dz2 : -0.000002 d : 0.001019 dxz : 0.000011 dyz : 0.001033 dx2y2 : 0.000061 dxy : -0.000082 f0 : 0.000008 f : 0.000026 f+1 : 0.000000 f-1 : -0.000001 f+2 : 0.000018 f-2 : 0.000001 f+3 : 0.000000 f-3 : -0.000001 7 O s : 0.011669 s : 0.011669 pz : 0.006657 p : 0.427756 px : 0.114502 py : 0.306597 dz2 : -0.000044 d : -0.000786 dxz : -0.000350 dyz : -0.000378 dx2y2 : -0.000005 dxy : -0.000008 f0 : -0.000046 f : -0.000088 f+1 : -0.000030 f-1 : -0.000007 f+2 : 0.000002 f-2 : -0.000002 f+3 : -0.000002 f-3 : -0.000003 8 C s : -0.000117 s : -0.000117 pz : 0.001657 p : 0.001918 px : 0.000129 py : 0.000132 dz2 : -0.000020 d : -0.000056 dxz : -0.000004 dyz : -0.000002 dx2y2 : -0.000028 dxy : -0.000003 9 C s : 0.000196 s : 0.000196 pz : 0.000280 p : 0.001002 px : 0.000286 py : 0.000435 dz2 : -0.000005 d : -0.000043 dxz : -0.000008 dyz : -0.000014 dx2y2 : -0.000014 dxy : -0.000001 10 C s : -0.000167 s : -0.000167 pz : -0.000017 p : -0.000386 px : -0.000327 py : -0.000042 dz2 : -0.000003 d : 0.000005 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000008 dxy : -0.000001 11 C s : 0.000341 s : 0.000341 pz : 0.002863 p : 0.004004 px : 0.000191 py : 0.000949 dz2 : 0.000003 d : -0.000045 dxz : -0.000011 dyz : 0.000003 dx2y2 : -0.000027 dxy : -0.000014 12 C s : 0.000057 s : 0.000057 pz : 0.001052 p : 0.000919 px : 0.000078 py : -0.000211 dz2 : -0.000021 d : -0.000051 dxz : -0.000003 dyz : 0.000002 dx2y2 : -0.000029 dxy : -0.000000 13 C s : 0.000115 s : 0.000115 pz : -0.000595 p : -0.000712 px : -0.000093 py : -0.000023 dz2 : -0.000007 d : -0.000037 dxz : 0.000002 dyz : -0.000005 dx2y2 : -0.000025 dxy : -0.000003 14 C s : 0.000026 s : 0.000026 pz : -0.000032 p : -0.000196 px : -0.000112 py : -0.000053 dz2 : -0.000001 d : -0.000005 dxz : 0.000005 dyz : -0.000004 dx2y2 : -0.000005 dxy : -0.000001 15 C s : -0.000019 s : -0.000019 pz : 0.001055 p : 0.001074 px : 0.000132 py : -0.000113 dz2 : -0.000008 d : -0.000055 dxz : -0.000002 dyz : -0.000005 dx2y2 : -0.000037 dxy : -0.000003 16 C s : 0.000255 s : 0.000255 pz : 0.000050 p : 0.000358 px : 0.000027 py : 0.000281 dz2 : 0.000000 d : -0.000036 dxz : -0.000002 dyz : 0.000010 dx2y2 : -0.000004 dxy : -0.000039 17 C s : -0.000100 s : -0.000100 pz : 0.000123 p : 0.000146 px : 0.000054 py : -0.000031 dz2 : -0.000007 d : -0.000043 dxz : -0.000005 dyz : -0.000002 dx2y2 : -0.000012 dxy : -0.000017 18 C s : 0.000155 s : 0.000155 pz : -0.000121 p : -0.000155 px : 0.000098 py : -0.000132 dz2 : 0.000004 d : -0.000023 dxz : 0.000004 dyz : -0.000001 dx2y2 : -0.000013 dxy : -0.000018 19 C s : 0.000074 s : 0.000074 pz : 0.000231 p : 0.000751 px : 0.000335 py : 0.000185 dz2 : -0.000006 d : -0.000048 dxz : 0.000001 dyz : -0.000005 dx2y2 : -0.000012 dxy : -0.000028 20 C s : 0.000282 s : 0.000282 pz : 0.006456 p : 0.007821 px : 0.000348 py : 0.001017 dz2 : -0.000028 d : -0.000064 dxz : 0.000020 dyz : -0.000024 dx2y2 : -0.000029 dxy : -0.000003 21 C s : 0.000069 s : 0.000069 pz : 0.000200 p : 0.000174 px : -0.000051 py : 0.000025 dz2 : -0.000015 d : -0.000058 dxz : -0.000009 dyz : -0.000004 dx2y2 : -0.000030 dxy : -0.000001 22 H s : -0.000821 s : -0.000821 23 H s : -0.000012 s : -0.000012 24 H s : 0.000028 s : 0.000028 25 H s : -0.000813 s : -0.000813 26 H s : -0.000102 s : -0.000102 27 H s : -0.000135 s : -0.000135 28 H s : 0.000109 s : 0.000109 29 H s : -0.000271 s : -0.000271 30 H s : -0.001408 s : -0.001408 31 H s : -0.000049 s : -0.000049 32 H s : -0.000894 s : -0.000894 33 H s : -0.000090 s : -0.000090 34 H s : -0.000303 s : -0.000303 35 H s : -0.000076 s : -0.000076 36 H s : -0.000039 s : -0.000039 37 H s : -0.000319 s : -0.000319 38 H s : 0.000388 s : 0.000388 39 H s : -0.000814 s : -0.000814 40 H s : -0.000514 s : -0.000514 41 H s : 0.000046 s : 0.000046 42 H s : -0.000527 s : -0.000527 43 H s : 0.000508 s : 0.000508 44 H s : -0.000675 s : -0.000675 45 H s : -0.000056 s : -0.000056 46 H s : -0.000011 s : -0.000011 47 H s : -0.000082 s : -0.000082 48 H s : -0.000910 s : -0.000910 49 H s : 0.000019 s : 0.000019 50 H s : -0.000474 s : -0.000474 51 H s : 0.000106 s : 0.000106 52 H s : -0.000535 s : -0.000535 53 H s : 0.000338 s : 0.000338 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: -0.204142 0.570388 1 O : -0.236873 0.017169 2 H : 0.159010 0.008280 3 N : -0.676706 -0.003001 4 N : -0.669637 -0.003920 5 N : -0.670054 -0.005477 6 N : -0.677165 -0.003952 7 O : -0.128149 0.416956 8 C : -0.038917 0.001224 9 C : 0.047854 0.000602 10 C : -0.203553 -0.000672 11 C : 0.051838 0.002657 12 C : -0.039333 0.000870 13 C : 0.053004 -0.000839 14 C : -0.201552 -0.000274 15 C : 0.049364 0.000898 16 C : 0.066291 0.000008 17 C : 0.063784 -0.000254 18 C : 0.065395 -0.000274 19 C : 0.064381 0.000165 20 C : -0.037661 0.005581 21 C : -0.041534 -0.000085 22 H : 0.157822 -0.000587 23 H : 0.154104 -0.000112 24 H : 0.166193 -0.000018 25 H : 0.159780 -0.000574 26 H : 0.157211 -0.000094 27 H : 0.157444 -0.000092 28 H : 0.164665 0.000377 29 H : 0.151522 -0.000233 30 H : 0.155608 -0.000923 31 H : 0.157315 -0.000087 32 H : 0.157229 -0.000687 33 H : 0.162431 -0.000149 34 H : 0.166126 -0.000252 35 H : 0.161982 -0.000038 36 H : 0.165506 -0.000003 37 H : 0.163868 -0.000141 38 H : 0.168368 0.000476 39 H : 0.158858 -0.000537 40 H : 0.167689 -0.000378 41 H : 0.169557 -0.000027 42 H : 0.170040 -0.000397 43 H : 0.166436 0.000367 44 H : 0.160407 -0.000530 45 H : 0.167301 -0.000144 46 H : 0.169108 -0.000003 47 H : 0.148072 -0.000081 48 H : 0.156931 -0.000680 49 H : 0.169551 0.000047 50 H : 0.167528 -0.000361 51 H : 0.168241 0.000076 52 H : 0.165772 -0.000372 53 H : 0.171690 0.000107 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.243498 s : 2.243498 pz : 2.328559 p : 7.012589 px : 2.344204 py : 2.339825 dz2 : 1.154273 d : 6.666855 dxz : 1.099644 dyz : 1.359678 dx2y2 : 1.101577 dxy : 1.951683 f0 : 0.094788 f : 0.271811 f+1 : 0.058826 f-1 : 0.058594 f+2 : 0.006479 f-2 : 0.001036 f+3 : 0.026460 f-3 : 0.025629 g0 : 0.004128 g : 0.009388 g+1 : 0.001663 g-1 : 0.002048 g+2 : 0.000341 g-2 : 0.000108 g+3 : 0.000104 g-3 : 0.000095 g+4 : 0.000582 g-4 : 0.000319 1 O s : 3.479206 s : 3.479206 pz : 1.529813 p : 4.710966 px : 1.585335 py : 1.595817 dz2 : 0.012460 d : 0.043949 dxz : 0.009172 dyz : 0.015612 dx2y2 : 0.001996 dxy : 0.004709 f0 : 0.000801 f : 0.002752 f+1 : 0.000409 f-1 : 0.000603 f+2 : 0.000149 f-2 : 0.000602 f+3 : 0.000172 f-3 : 0.000015 2 H s : 0.671989 s : 0.671989 pz : 0.056572 p : 0.169001 px : 0.048414 py : 0.064016 3 N s : 3.212483 s : 3.212483 pz : 1.346195 p : 4.113944 px : 1.448036 py : 1.319714 dz2 : 0.073314 d : 0.328630 dxz : 0.054675 dyz : 0.080350 dx2y2 : 0.065271 dxy : 0.055021 f0 : 0.003588 f : 0.021649 f+1 : 0.002561 f-1 : 0.003521 f+2 : 0.003536 f-2 : 0.003139 f+3 : 0.002294 f-3 : 0.003011 4 N s : 3.215402 s : 3.215402 pz : 1.338203 p : 4.114369 px : 1.320760 py : 1.455406 dz2 : 0.069506 d : 0.318442 dxz : 0.075930 dyz : 0.056958 dx2y2 : 0.062642 dxy : 0.053405 f0 : 0.003727 f : 0.021425 f+1 : 0.002997 f-1 : 0.002745 f+2 : 0.003617 f-2 : 0.003064 f+3 : 0.002811 f-3 : 0.002464 5 N s : 3.218977 s : 3.218977 pz : 1.338506 p : 4.112868 px : 1.453928 py : 1.320435 dz2 : 0.068490 d : 0.317012 dxz : 0.050761 dyz : 0.078463 dx2y2 : 0.062060 dxy : 0.057238 f0 : 0.002681 f : 0.021196 f+1 : 0.002690 f-1 : 0.004380 f+2 : 0.002954 f-2 : 0.003000 f+3 : 0.002490 f-3 : 0.003000 6 N s : 3.211286 s : 3.211286 pz : 1.340547 p : 4.116139 px : 1.320025 py : 1.455566 dz2 : 0.075502 d : 0.327971 dxz : 0.077002 dyz : 0.057484 dx2y2 : 0.065208 dxy : 0.052775 f0 : 0.003757 f : 0.021769 f+1 : 0.003411 f-1 : 0.002700 f+2 : 0.003709 f-2 : 0.002977 f+3 : 0.002763 f-3 : 0.002452 7 O s : 3.640029 s : 3.640029 pz : 1.574579 p : 4.411919 px : 1.358412 py : 1.478928 dz2 : 0.032510 d : 0.070645 dxz : 0.014734 dyz : 0.019110 dx2y2 : 0.001446 dxy : 0.002845 f0 : 0.002675 f : 0.005556 f+1 : 0.001037 f-1 : 0.001432 f+2 : 0.000123 f-2 : 0.000255 f+3 : 0.000013 f-3 : 0.000022 8 C s : 2.878426 s : 2.878426 pz : 0.915208 p : 3.069395 px : 1.049414 py : 1.104773 dz2 : 0.022634 d : 0.091097 dxz : 0.017134 dyz : 0.021623 dx2y2 : 0.024978 dxy : 0.004728 9 C s : 2.844513 s : 2.844513 pz : 1.021929 p : 3.000886 px : 1.029902 py : 0.949055 dz2 : 0.010547 d : 0.106748 dxz : 0.023711 dyz : 0.034711 dx2y2 : 0.017195 dxy : 0.020584 10 C s : 2.898080 s : 2.898080 pz : 1.079695 p : 3.217534 px : 1.051861 py : 1.085977 dz2 : 0.010080 d : 0.087939 dxz : 0.019363 dyz : 0.024312 dx2y2 : 0.010117 dxy : 0.024067 11 C s : 2.849175 s : 2.849175 pz : 0.945742 p : 2.995312 px : 1.001558 py : 1.048013 dz2 : 0.018081 d : 0.103675 dxz : 0.032630 dyz : 0.013754 dx2y2 : 0.020146 dxy : 0.019064 12 C s : 2.878655 s : 2.878655 pz : 0.929403 p : 3.068417 px : 1.095267 py : 1.043747 dz2 : 0.023073 d : 0.092261 dxz : 0.020524 dyz : 0.017412 dx2y2 : 0.026268 dxy : 0.004984 13 C s : 2.842423 s : 2.842423 pz : 0.965310 p : 2.995619 px : 1.060276 py : 0.970033 dz2 : 0.024512 d : 0.108954 dxz : 0.010731 dyz : 0.028885 dx2y2 : 0.030981 dxy : 0.013846 14 C s : 2.894100 s : 2.894100 pz : 1.123249 p : 3.220169 px : 1.047621 py : 1.049298 dz2 : 0.014841 d : 0.087283 dxz : 0.014949 dyz : 0.016331 dx2y2 : 0.021737 dxy : 0.019426 15 C s : 2.842261 s : 2.842261 pz : 0.966295 p : 2.999263 px : 0.981724 py : 1.051245 dz2 : 0.024343 d : 0.109112 dxz : 0.027057 dyz : 0.013060 dx2y2 : 0.031194 dxy : 0.013458 16 C s : 2.838429 s : 2.838429 pz : 1.091284 p : 2.987732 px : 0.836087 py : 1.060362 dz2 : 0.028848 d : 0.107548 dxz : 0.015064 dyz : 0.009631 dx2y2 : 0.028329 dxy : 0.025676 17 C s : 2.841682 s : 2.841682 pz : 1.067587 p : 2.986066 px : 1.063153 py : 0.855327 dz2 : 0.030705 d : 0.108469 dxz : 0.006801 dyz : 0.018005 dx2y2 : 0.029581 dxy : 0.023377 18 C s : 2.839332 s : 2.839332 pz : 1.076627 p : 2.987062 px : 1.069591 py : 0.840845 dz2 : 0.029868 d : 0.108211 dxz : 0.007731 dyz : 0.017779 dx2y2 : 0.030763 dxy : 0.022069 19 C s : 2.840490 s : 2.840490 pz : 1.087426 p : 2.987398 px : 0.831674 py : 1.068298 dz2 : 0.028638 d : 0.107731 dxz : 0.016831 dyz : 0.008968 dx2y2 : 0.029750 dxy : 0.023545 20 C s : 2.877752 s : 2.877752 pz : 0.911768 p : 3.068260 px : 1.105137 py : 1.051355 dz2 : 0.022435 d : 0.091648 dxz : 0.022426 dyz : 0.017020 dx2y2 : 0.024953 dxy : 0.004815 21 C s : 2.881538 s : 2.881538 pz : 0.879143 p : 3.068615 px : 1.068786 py : 1.120686 dz2 : 0.023448 d : 0.091381 dxz : 0.016033 dyz : 0.024000 dx2y2 : 0.022521 dxy : 0.005379 22 H s : 0.842178 s : 0.842178 23 H s : 0.845896 s : 0.845896 24 H s : 0.833807 s : 0.833807 25 H s : 0.840220 s : 0.840220 26 H s : 0.842789 s : 0.842789 27 H s : 0.842556 s : 0.842556 28 H s : 0.835335 s : 0.835335 29 H s : 0.848478 s : 0.848478 30 H s : 0.844392 s : 0.844392 31 H s : 0.842685 s : 0.842685 32 H s : 0.842771 s : 0.842771 33 H s : 0.837569 s : 0.837569 34 H s : 0.833874 s : 0.833874 35 H s : 0.838018 s : 0.838018 36 H s : 0.834494 s : 0.834494 37 H s : 0.836132 s : 0.836132 38 H s : 0.831632 s : 0.831632 39 H s : 0.841142 s : 0.841142 40 H s : 0.832311 s : 0.832311 41 H s : 0.830443 s : 0.830443 42 H s : 0.829960 s : 0.829960 43 H s : 0.833564 s : 0.833564 44 H s : 0.839593 s : 0.839593 45 H s : 0.832699 s : 0.832699 46 H s : 0.830892 s : 0.830892 47 H s : 0.851928 s : 0.851928 48 H s : 0.843069 s : 0.843069 49 H s : 0.830449 s : 0.830449 50 H s : 0.832472 s : 0.832472 51 H s : 0.831759 s : 0.831759 52 H s : 0.834228 s : 0.834228 53 H s : 0.828310 s : 0.828310 SPIN 0 Rus : 0.001550 s : 0.001550 pz : -0.000875 p : 0.000573 px : -0.000247 py : 0.001696 dz2 : 0.007077 d : 0.560942 dxz : 0.112091 dyz : 0.414812 dx2y2 : 0.023954 dxy : 0.003007 f0 : 0.000598 f : 0.006682 f+1 : 0.002103 f-1 : 0.003652 f+2 : 0.000126 f-2 : 0.000019 f+3 : 0.000104 f-3 : 0.000080 g0 : -0.000019 g : 0.000641 g+1 : 0.000161 g-1 : 0.000514 g+2 : -0.000020 g-2 : 0.000017 g+3 : -0.000002 g-3 : -0.000002 g+4 : -0.000007 g-4 : -0.000000 1 O s : 0.002488 s : 0.002488 pz : 0.005554 p : 0.007029 px : -0.022359 py : 0.023834 dz2 : -0.000027 d : 0.007461 dxz : 0.001649 dyz : 0.005645 dx2y2 : 0.000017 dxy : 0.000178 f0 : 0.000006 f : 0.000190 f+1 : 0.000034 f-1 : 0.000112 f+2 : 0.000007 f-2 : 0.000020 f+3 : 0.000012 f-3 : -0.000001 2 H s : 0.008463 s : 0.008463 pz : 0.000006 p : -0.000184 px : -0.000653 py : 0.000464 3 N s : 0.000070 s : 0.000070 pz : -0.000351 p : -0.003905 px : -0.003378 py : -0.000176 dz2 : 0.000055 d : 0.000815 dxz : 0.000505 dyz : 0.000167 dx2y2 : 0.000348 dxy : -0.000260 f0 : 0.000010 f : 0.000018 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000009 f-2 : -0.000000 f+3 : 0.000007 f-3 : -0.000009 4 N s : -0.000373 s : -0.000373 pz : -0.000411 p : -0.006217 px : -0.000390 py : -0.005417 dz2 : 0.000124 d : 0.002520 dxz : 0.000190 dyz : 0.002151 dx2y2 : 0.000283 dxy : -0.000228 f0 : 0.000037 f : 0.000150 f+1 : -0.000000 f-1 : 0.000032 f+2 : 0.000070 f-2 : 0.000013 f+3 : -0.000008 f-3 : 0.000006 5 N s : -0.000460 s : -0.000460 pz : -0.000287 p : -0.006469 px : -0.005892 py : -0.000291 dz2 : 0.000104 d : 0.001398 dxz : 0.000813 dyz : 0.000369 dx2y2 : 0.000253 dxy : -0.000141 f0 : 0.000015 f : 0.000054 f+1 : 0.000003 f-1 : 0.000001 f+2 : 0.000025 f-2 : 0.000002 f+3 : 0.000010 f-3 : -0.000003 6 N s : -0.000494 s : -0.000494 pz : -0.000640 p : -0.007286 px : -0.000489 py : -0.006157 dz2 : 0.000062 d : 0.003712 dxz : 0.000097 dyz : 0.003303 dx2y2 : 0.000465 dxy : -0.000216 f0 : 0.000036 f : 0.000117 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000063 f-2 : 0.000013 f+3 : -0.000005 f-3 : 0.000004 7 O s : 0.004891 s : 0.004891 pz : 0.007393 p : 0.403843 px : 0.107340 py : 0.289109 dz2 : 0.000107 d : 0.007603 dxz : 0.001416 dyz : 0.006082 dx2y2 : 0.000037 dxy : -0.000038 f0 : -0.000025 f : 0.000619 f+1 : 0.000117 f-1 : 0.000521 f+2 : 0.000014 f-2 : -0.000003 f+3 : -0.000002 f-3 : -0.000004 8 C s : -0.000083 s : -0.000083 pz : 0.001318 p : 0.001414 px : 0.000007 py : 0.000089 dz2 : -0.000042 d : -0.000106 dxz : 0.000009 dyz : -0.000010 dx2y2 : -0.000060 dxy : -0.000004 9 C s : 0.000090 s : 0.000090 pz : 0.000209 p : 0.000610 px : 0.000152 py : 0.000249 dz2 : -0.000012 d : -0.000097 dxz : -0.000018 dyz : -0.000024 dx2y2 : -0.000035 dxy : -0.000009 10 C s : -0.000153 s : -0.000153 pz : -0.000083 p : -0.000542 px : -0.000304 py : -0.000156 dz2 : -0.000004 d : 0.000024 dxz : 0.000004 dyz : 0.000009 dx2y2 : 0.000017 dxy : -0.000002 11 C s : -0.000057 s : -0.000057 pz : 0.002201 p : 0.002802 px : 0.000158 py : 0.000443 dz2 : 0.000024 d : -0.000087 dxz : -0.000047 dyz : 0.000026 dx2y2 : -0.000053 dxy : -0.000037 12 C s : 0.000031 s : 0.000031 pz : 0.000996 p : 0.000986 px : 0.000045 py : -0.000055 dz2 : -0.000045 d : -0.000147 dxz : -0.000011 dyz : -0.000020 dx2y2 : -0.000070 dxy : -0.000000 13 C s : -0.000064 s : -0.000064 pz : -0.000517 p : -0.000696 px : -0.000187 py : 0.000009 dz2 : -0.000013 d : -0.000080 dxz : 0.000001 dyz : -0.000004 dx2y2 : -0.000056 dxy : -0.000007 14 C s : -0.000020 s : -0.000020 pz : -0.000044 p : -0.000252 px : -0.000136 py : -0.000072 dz2 : -0.000004 d : -0.000002 dxz : 0.000019 dyz : -0.000008 dx2y2 : -0.000007 dxy : -0.000002 15 C s : 0.000000 s : 0.000000 pz : 0.001042 p : 0.001054 px : 0.000080 py : -0.000067 dz2 : -0.000012 d : -0.000156 dxz : -0.000016 dyz : -0.000031 dx2y2 : -0.000090 dxy : -0.000007 16 C s : -0.000043 s : -0.000043 pz : 0.000018 p : 0.000146 px : 0.000033 py : 0.000095 dz2 : -0.000003 d : -0.000095 dxz : -0.000005 dyz : 0.000025 dx2y2 : -0.000011 dxy : -0.000102 17 C s : -0.000100 s : -0.000100 pz : 0.000017 p : -0.000062 px : -0.000020 py : -0.000058 dz2 : -0.000011 d : -0.000092 dxz : -0.000011 dyz : -0.000002 dx2y2 : -0.000025 dxy : -0.000044 18 C s : -0.000058 s : -0.000058 pz : -0.000104 p : -0.000159 px : 0.000041 py : -0.000097 dz2 : 0.000013 d : -0.000057 dxz : 0.000009 dyz : -0.000002 dx2y2 : -0.000026 dxy : -0.000050 19 C s : -0.000084 s : -0.000084 pz : 0.000136 p : 0.000355 px : 0.000191 py : 0.000027 dz2 : -0.000011 d : -0.000106 dxz : 0.000010 dyz : -0.000010 dx2y2 : -0.000029 dxy : -0.000065 20 C s : -0.000011 s : -0.000011 pz : 0.005139 p : 0.005713 px : 0.000189 py : 0.000385 dz2 : -0.000036 d : -0.000120 dxz : 0.000010 dyz : -0.000016 dx2y2 : -0.000075 dxy : -0.000004 21 C s : -0.000015 s : -0.000015 pz : 0.000192 p : 0.000077 px : -0.000099 py : -0.000016 dz2 : -0.000042 d : -0.000148 dxz : -0.000031 dyz : -0.000006 dx2y2 : -0.000067 dxy : -0.000001 22 H s : -0.000587 s : -0.000587 23 H s : -0.000112 s : -0.000112 24 H s : -0.000018 s : -0.000018 25 H s : -0.000574 s : -0.000574 26 H s : -0.000094 s : -0.000094 27 H s : -0.000092 s : -0.000092 28 H s : 0.000377 s : 0.000377 29 H s : -0.000233 s : -0.000233 30 H s : -0.000923 s : -0.000923 31 H s : -0.000087 s : -0.000087 32 H s : -0.000687 s : -0.000687 33 H s : -0.000149 s : -0.000149 34 H s : -0.000252 s : -0.000252 35 H s : -0.000038 s : -0.000038 36 H s : -0.000003 s : -0.000003 37 H s : -0.000141 s : -0.000141 38 H s : 0.000476 s : 0.000476 39 H s : -0.000537 s : -0.000537 40 H s : -0.000378 s : -0.000378 41 H s : -0.000027 s : -0.000027 42 H s : -0.000397 s : -0.000397 43 H s : 0.000367 s : 0.000367 44 H s : -0.000530 s : -0.000530 45 H s : -0.000144 s : -0.000144 46 H s : -0.000003 s : -0.000003 47 H s : -0.000081 s : -0.000081 48 H s : -0.000680 s : -0.000680 49 H s : 0.000047 s : 0.000047 50 H s : -0.000361 s : -0.000361 51 H s : 0.000076 s : 0.000076 52 H s : -0.000372 s : -0.000372 53 H s : 0.000107 s : 0.000107 ***************************** * 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 Ru 16.1056 16.0000 -0.1056 7.0090 6.6930 0.3160 1 O 8.5581 8.0000 -0.5581 2.1561 2.1514 0.0048 2 H 0.6251 1.0000 0.3749 0.8607 0.8606 0.0002 3 N 7.7736 7.0000 -0.7736 3.7487 3.7487 0.0000 4 N 7.7092 7.0000 -0.7092 3.7307 3.7306 0.0001 5 N 7.7116 7.0000 -0.7116 3.7654 3.7654 0.0001 6 N 7.7372 7.0000 -0.7372 3.7414 3.7413 0.0001 7 O 8.3180 8.0000 -0.3180 2.3900 2.2386 0.1514 8 C 6.0813 6.0000 -0.0813 3.8037 3.8037 0.0000 9 C 5.9285 6.0000 0.0715 4.0115 4.0115 0.0000 10 C 6.2011 6.0000 -0.2011 4.2073 4.2073 0.0000 11 C 5.9132 6.0000 0.0868 3.9827 3.9827 0.0000 12 C 6.0968 6.0000 -0.0968 3.8298 3.8298 0.0000 13 C 5.8907 6.0000 0.1093 3.9213 3.9213 0.0000 14 C 6.2251 6.0000 -0.2251 4.1813 4.1813 0.0000 15 C 5.9293 6.0000 0.0707 3.9590 3.9590 0.0000 16 C 5.9068 6.0000 0.0932 3.9513 3.9513 0.0000 17 C 5.9708 6.0000 0.0292 3.9326 3.9326 0.0000 18 C 5.9358 6.0000 0.0642 3.9208 3.9208 0.0000 19 C 5.9101 6.0000 0.0899 3.9149 3.9149 0.0000 20 C 6.0626 6.0000 -0.0626 3.8254 3.8254 0.0001 21 C 6.0648 6.0000 -0.0648 3.8473 3.8473 0.0000 22 H 0.8340 1.0000 0.1660 0.9437 0.9437 0.0000 23 H 0.8130 1.0000 0.1870 0.9597 0.9597 0.0000 24 H 0.7841 1.0000 0.2159 0.9334 0.9334 0.0000 25 H 0.8216 1.0000 0.1784 0.9364 0.9364 0.0000 26 H 0.7910 1.0000 0.2090 0.9354 0.9354 0.0000 27 H 0.8096 1.0000 0.1904 0.9424 0.9424 0.0000 28 H 0.7997 1.0000 0.2003 0.9330 0.9330 0.0000 29 H 0.8160 1.0000 0.1840 0.9584 0.9584 0.0000 30 H 0.8368 1.0000 0.1632 0.9436 0.9436 0.0000 31 H 0.8128 1.0000 0.1872 0.9439 0.9439 0.0000 32 H 0.8319 1.0000 0.1681 0.9362 0.9362 0.0000 33 H 0.7907 1.0000 0.2093 0.9389 0.9389 0.0000 34 H 0.8478 1.0000 0.1522 0.9454 0.9454 0.0000 35 H 0.8432 1.0000 0.1568 0.9533 0.9533 0.0000 36 H 0.8423 1.0000 0.1577 0.9312 0.9312 0.0000 37 H 0.7937 1.0000 0.2063 0.9112 0.9112 0.0000 38 H 0.8345 1.0000 0.1655 0.9415 0.9415 0.0000 39 H 0.8542 1.0000 0.1458 0.9496 0.9496 0.0000 40 H 0.8297 1.0000 0.1703 0.9386 0.9386 0.0000 41 H 0.8169 1.0000 0.1831 0.9434 0.9434 0.0000 42 H 0.8265 1.0000 0.1735 0.9403 0.9403 0.0000 43 H 0.8185 1.0000 0.1815 0.9415 0.9415 0.0000 44 H 0.8451 1.0000 0.1549 0.9381 0.9381 0.0000 45 H 0.8261 1.0000 0.1739 0.9417 0.9417 0.0000 46 H 0.8379 1.0000 0.1621 0.9349 0.9349 0.0000 47 H 0.8495 1.0000 0.1505 0.9439 0.9439 0.0000 48 H 0.8495 1.0000 0.1505 0.9380 0.9380 0.0000 49 H 0.8019 1.0000 0.1981 0.9247 0.9247 0.0000 50 H 0.8376 1.0000 0.1624 0.9453 0.9453 0.0000 51 H 0.8280 1.0000 0.1720 0.9519 0.9519 0.0000 52 H 0.8314 1.0000 0.1686 0.9391 0.9391 0.0000 53 H 0.7891 1.0000 0.2109 0.9187 0.9187 0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.0532 B( 0-Ru, 3-N ) : 0.5546 B( 0-Ru, 4-N ) : 0.5749 B( 0-Ru, 5-N ) : 0.5702 B( 0-Ru, 6-N ) : 0.5483 B( 0-Ru, 7-O ) : 1.9481 B( 0-Ru, 12-C ) : 0.1154 B( 1-O , 2-H ) : 0.8448 B( 1-O , 7-O ) : 0.2276 B( 3-N , 8-C ) : 0.9908 B( 3-N , 13-C ) : 0.9702 B( 3-N , 18-C ) : 0.9624 B( 4-N , 11-C ) : 0.9674 B( 4-N , 12-C ) : 0.9963 B( 4-N , 19-C ) : 0.9802 B( 5-N , 9-C ) : 0.9626 B( 5-N , 17-C ) : 0.9545 B( 5-N , 21-C ) : 1.0439 B( 6-N , 15-C ) : 0.9779 B( 6-N , 16-C ) : 0.9815 B( 6-N , 20-C ) : 1.0101 B( 8-C , 22-H ) : 0.8959 B( 8-C , 23-H ) : 0.8890 B( 8-C , 24-H ) : 0.8682 B( 9-C , 10-C ) : 1.1978 B( 9-C , 34-H ) : 0.8617 B( 9-C , 35-H ) : 0.8746 B( 10-C , 11-C ) : 1.1771 B( 10-C , 36-H ) : 0.8744 B( 10-C , 37-H ) : 0.8489 B( 11-C , 38-H ) : 0.8493 B( 11-C , 39-H ) : 0.8812 B( 12-C , 25-H ) : 0.8862 B( 12-C , 26-H ) : 0.8815 B( 12-C , 27-H ) : 0.8768 B( 13-C , 14-C ) : 1.1510 B( 13-C , 44-H ) : 0.8729 B( 13-C , 45-H ) : 0.8363 B( 14-C , 15-C ) : 1.1575 B( 14-C , 46-H ) : 0.8776 B( 14-C , 47-H ) : 0.9008 B( 15-C , 48-H ) : 0.8749 B( 15-C , 49-H ) : 0.8401 B( 16-C , 17-C ) : 1.1431 B( 16-C , 50-H ) : 0.8698 B( 16-C , 51-H ) : 0.8488 B( 17-C , 52-H ) : 0.8708 B( 17-C , 53-H ) : 0.8520 B( 18-C , 19-C ) : 1.1379 B( 18-C , 42-H ) : 0.8692 B( 18-C , 43-H ) : 0.8509 B( 19-C , 40-H ) : 0.8780 B( 19-C , 41-H ) : 0.8425 B( 20-C , 28-H ) : 0.8770 B( 20-C , 29-H ) : 0.8901 B( 20-C , 30-H ) : 0.8962 B( 21-C , 31-H ) : 0.8841 B( 21-C , 32-H ) : 0.8998 B( 21-C , 33-H ) : 0.8694 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 34 sec Total time .... 34.026 sec Sum of individual times .... 32.409 sec ( 95.2%) Fock matrix formation .... 29.036 sec ( 85.3%) Split-RI-J .... 2.518 sec ( 8.7% of F) Chain of spheres X .... 22.501 sec ( 77.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.434 sec ( 8.4% of F) Basis function eval. .... 0.239 sec ( 9.8% of XC) Density eval. .... 0.545 sec ( 22.4% of XC) XC-Functional eval. .... 0.022 sec ( 0.9% of XC) XC-Potential eval. .... 0.767 sec ( 31.5% of XC) Diagonalization .... 0.140 sec ( 0.4%) Density matrix formation .... 0.026 sec ( 0.1%) Population analysis .... 0.172 sec ( 0.5%) Initial guess .... 0.247 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.144 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.136 sec ( 0.4%) Grid generation .... 2.652 sec ( 7.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1015.203712411625 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 020_Freq_OH.gbw Electron density file ... 020_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.013942, -0.036831 0.001209) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.50734 1.57842 -1.89835 Nuclear contribution : 0.64689 -0.92540 2.72750 ----------------------------------------- Total Dipole Moment : 0.13955 0.65302 0.82915 ----------------------------------------- Magnitude (a.u.) : 1.06461 Magnitude (Debye) : 2.70603 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.013391 0.011882 0.008542 Rotational constants in MHz : 401.463960 356.203999 256.085053 Dipole components along the rotational axes: x,y,z [a.u.] : 0.237760 0.510789 0.903310 x,y,z [Debye]: 0.604338 1.298322 2.296031 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 54 Basis set dimensions ... 508 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 204.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.1 sec) Transforming the overlap derivative matrices ... done ( 0.4 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 26.5 sec) Making the Q(x) pseudodensities ... done ( 0.9 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.5 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) F(y): ECP integral derivatives ... done ( 48.9 sec) Two electron integral derivatives (RI) ... done ( 123.2 sec) Exchange-correlation integral derivatives ... done ( 202.2 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 176.7 sec) XC Response fock operator R(S(x)) ... done ( 85.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 8.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.055776101348 CP-SCF ITERATION 2: 0.040562497120 CP-SCF ITERATION 3: 0.043257252169 CP-SCF ITERATION 4: 0.015631094736 CP-SCF ITERATION 5: 0.002294437804 CP-SCF ITERATION 6: 0.000731189383 CP-SCF ITERATION 7: 0.000065282543 CP-SCF ITERATION 8: 0.000019951156 CP-SCF ITERATION 9: 0.000004498443 CP-SCF ITERATION 10: 0.000000940478 CP-SCF ITERATION 11: 0.000000384995 CP-SCF ITERATION 12: 0.000000171871 CP-SCF ITERATION 13: 0.000000046724 CP-SCF ITERATION 14: 0.000000014546 CP-SCF ITERATION 15: 0.000000009984 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.004934146825 CP-SCF ITERATION 2: 0.000344892471 CP-SCF ITERATION 3: 0.000131290762 CP-SCF ITERATION 4: 0.000007856424 CP-SCF ITERATION 5: 0.000003515542 CP-SCF ITERATION 6: 0.000002057349 CP-SCF ITERATION 7: 0.000000820115 CP-SCF ITERATION 8: 0.000000164391 CP-SCF ITERATION 9: 0.000000028347 CP-SCF ITERATION 10: 0.000000009879 ... done ( 2760.0 sec) Forming perturbed density Hessian contributions ... done ( 3.5 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 2.8 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 504.3 sec) Exchange-correlation Hessian ... done ( 79.7 sec) ECP integral 2nd derivatives ... done ( 191.8 sec) Dipol derivatives ... done ( 10.4 sec) Total SCF Hessian time: 0 days 1 hours 14 min 22 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2308.0 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 31.69 cm**-1 7: 70.27 cm**-1 8: 100.52 cm**-1 9: 142.22 cm**-1 10: 153.86 cm**-1 11: 178.42 cm**-1 12: 188.09 cm**-1 13: 204.85 cm**-1 14: 211.97 cm**-1 15: 221.34 cm**-1 16: 231.01 cm**-1 17: 236.24 cm**-1 18: 244.04 cm**-1 19: 252.13 cm**-1 20: 261.95 cm**-1 21: 269.09 cm**-1 22: 280.07 cm**-1 23: 292.30 cm**-1 24: 296.95 cm**-1 25: 299.02 cm**-1 26: 306.20 cm**-1 27: 313.33 cm**-1 28: 317.90 cm**-1 29: 334.89 cm**-1 30: 349.40 cm**-1 31: 351.17 cm**-1 32: 383.02 cm**-1 33: 386.17 cm**-1 34: 397.18 cm**-1 35: 403.29 cm**-1 36: 426.84 cm**-1 37: 454.63 cm**-1 38: 456.37 cm**-1 39: 477.52 cm**-1 40: 498.17 cm**-1 41: 515.66 cm**-1 42: 533.31 cm**-1 43: 534.21 cm**-1 44: 536.94 cm**-1 45: 557.06 cm**-1 46: 572.32 cm**-1 47: 579.54 cm**-1 48: 590.37 cm**-1 49: 635.59 cm**-1 50: 746.59 cm**-1 51: 767.86 cm**-1 52: 793.13 cm**-1 53: 826.29 cm**-1 54: 846.97 cm**-1 55: 863.35 cm**-1 56: 878.61 cm**-1 57: 885.96 cm**-1 58: 918.89 cm**-1 59: 925.42 cm**-1 60: 942.72 cm**-1 61: 945.24 cm**-1 62: 948.35 cm**-1 63: 955.77 cm**-1 64: 970.24 cm**-1 65: 985.28 cm**-1 66: 994.98 cm**-1 67: 1005.61 cm**-1 68: 1010.32 cm**-1 69: 1034.43 cm**-1 70: 1045.93 cm**-1 71: 1061.22 cm**-1 72: 1063.36 cm**-1 73: 1067.96 cm**-1 74: 1106.29 cm**-1 75: 1107.23 cm**-1 76: 1120.20 cm**-1 77: 1130.84 cm**-1 78: 1141.96 cm**-1 79: 1142.04 cm**-1 80: 1147.10 cm**-1 81: 1161.83 cm**-1 82: 1169.15 cm**-1 83: 1189.16 cm**-1 84: 1203.22 cm**-1 85: 1212.12 cm**-1 86: 1214.75 cm**-1 87: 1248.47 cm**-1 88: 1260.23 cm**-1 89: 1270.27 cm**-1 90: 1271.26 cm**-1 91: 1279.68 cm**-1 92: 1286.71 cm**-1 93: 1302.26 cm**-1 94: 1312.07 cm**-1 95: 1332.63 cm**-1 96: 1338.26 cm**-1 97: 1344.29 cm**-1 98: 1352.69 cm**-1 99: 1364.01 cm**-1 100: 1372.82 cm**-1 101: 1382.40 cm**-1 102: 1390.25 cm**-1 103: 1398.01 cm**-1 104: 1407.62 cm**-1 105: 1409.80 cm**-1 106: 1412.02 cm**-1 107: 1415.22 cm**-1 108: 1415.71 cm**-1 109: 1417.81 cm**-1 110: 1419.09 cm**-1 111: 1424.28 cm**-1 112: 1426.18 cm**-1 113: 1430.10 cm**-1 114: 1432.29 cm**-1 115: 1435.22 cm**-1 116: 1437.47 cm**-1 117: 1438.49 cm**-1 118: 1443.42 cm**-1 119: 1446.38 cm**-1 120: 1450.52 cm**-1 121: 1452.33 cm**-1 122: 1452.84 cm**-1 123: 1454.90 cm**-1 124: 1456.95 cm**-1 125: 1459.65 cm**-1 126: 1464.69 cm**-1 127: 1465.98 cm**-1 128: 1467.56 cm**-1 129: 3048.66 cm**-1 130: 3051.80 cm**-1 131: 3054.58 cm**-1 132: 3054.90 cm**-1 133: 3055.80 cm**-1 134: 3056.18 cm**-1 135: 3057.25 cm**-1 136: 3058.88 cm**-1 137: 3060.50 cm**-1 138: 3066.96 cm**-1 139: 3069.01 cm**-1 140: 3071.81 cm**-1 141: 3073.20 cm**-1 142: 3076.04 cm**-1 143: 3110.91 cm**-1 144: 3113.33 cm**-1 145: 3121.38 cm**-1 146: 3124.97 cm**-1 147: 3142.03 cm**-1 148: 3143.24 cm**-1 149: 3144.37 cm**-1 150: 3146.02 cm**-1 151: 3148.54 cm**-1 152: 3150.49 cm**-1 153: 3161.30 cm**-1 154: 3168.12 cm**-1 155: 3171.07 cm**-1 156: 3174.10 cm**-1 157: 3208.03 cm**-1 158: 3211.05 cm**-1 159: 3215.27 cm**-1 160: 3216.59 cm**-1 161: 3796.83 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 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0.019343 -0.000428 -0.002864 0.000212 -0.000627 78 0.004039 -0.787387 0.018448 0.103365 -0.009175 -0.000471 79 0.000642 -0.143707 0.003329 0.018357 -0.001625 0.000350 80 -0.000951 0.172212 -0.004077 -0.023234 0.002065 -0.000439 81 -0.001035 -0.304532 0.007524 0.034543 -0.003672 0.002499 82 0.000572 0.169856 -0.004174 -0.019516 0.002040 -0.001548 83 -0.001505 -0.413038 0.010176 0.047244 -0.004961 0.004828 84 -0.080405 0.005128 0.314665 -0.003567 0.160999 -0.000211 85 0.039897 -0.002711 -0.166744 0.001823 -0.086268 -0.000104 86 -0.086892 0.005697 0.349368 -0.003824 0.179780 -0.000122 87 0.035197 0.010327 0.658270 -0.005528 0.387576 0.000249 88 0.006500 0.002527 0.160779 -0.001374 0.093669 -0.000082 89 -0.009594 -0.003083 -0.197813 0.001708 -0.116380 -0.000012 90 0.006708 -0.000076 -0.003670 0.000048 -0.001293 0.000033 91 0.064237 0.000731 0.050597 -0.000241 0.036184 0.000466 92 -0.007894 -0.000086 -0.008194 0.000092 -0.005661 -0.000058 93 0.005248 -0.013551 -0.005666 -0.166145 0.007352 -0.000170 94 0.016337 -0.035210 -0.016395 -0.481697 0.021362 0.000246 95 0.007067 -0.016787 -0.007405 -0.217845 0.009653 0.000018 96 0.012669 0.021767 0.002176 0.073758 -0.003733 0.000455 97 0.000409 0.002042 0.000430 0.012431 -0.000590 0.000156 98 0.000786 0.001429 0.000135 0.004338 -0.000232 -0.000293 99 0.003689 0.042506 0.009007 0.283019 -0.012949 -0.000368 100 -0.008546 -0.091474 -0.019130 -0.601574 0.027532 0.000734 101 0.006253 0.069573 0.014674 0.460642 -0.021064 -0.000728 102 -0.000795 0.005477 -0.000202 -0.009038 0.000429 0.000309 103 -0.000470 0.002684 -0.000165 -0.004431 0.000197 -0.000237 104 -0.000417 0.002498 -0.000157 -0.005587 0.000238 0.000155 105 0.000527 -0.006318 0.000422 0.010328 -0.000556 0.000219 106 -0.001222 0.018021 -0.001000 -0.024249 0.001366 -0.000265 107 -0.001185 0.017689 -0.000917 -0.020385 0.001150 -0.000179 108 0.000751 -0.000979 0.000104 0.000721 -0.000129 0.000207 109 -0.000850 0.000944 -0.000085 -0.000759 0.000131 -0.000400 110 0.000581 -0.000705 0.000070 0.000664 -0.000099 -0.000229 111 0.000503 -0.001347 0.000045 0.002653 -0.000207 0.000355 112 -0.001306 0.003877 -0.000142 -0.005407 0.000481 -0.001230 113 -0.001361 0.003690 -0.000109 -0.005693 0.000541 -0.001437 114 0.008244 -0.001076 0.000663 0.000475 -0.000801 -0.000135 115 0.001174 0.000609 0.000056 -0.000012 -0.000072 -0.000006 116 -0.010987 0.001848 -0.000933 -0.000514 0.001127 -0.000154 117 0.001931 -0.005575 0.000231 0.000729 -0.000263 0.000161 118 -0.005780 0.016238 -0.000671 -0.002366 0.000732 -0.000483 119 -0.001603 0.003433 -0.000168 -0.000461 0.000145 0.000085 120 -0.007040 -0.002855 -0.000683 0.000314 0.001077 -0.000177 121 -0.028776 -0.009279 -0.003159 0.000956 0.004816 -0.000349 122 -0.005721 -0.001216 -0.000608 0.000095 0.000863 -0.000029 123 0.017057 0.000461 0.002976 -0.000285 -0.004236 -0.000021 124 -0.017662 -0.001918 -0.003045 0.000456 0.004310 0.000060 125 -0.100374 -0.007765 -0.017186 0.002121 0.024645 -0.000167 126 0.005195 0.005447 0.003563 -0.000916 -0.004339 -0.000367 127 -0.000951 0.000872 0.000772 -0.000169 -0.001172 -0.000333 128 -0.001659 -0.000819 -0.000215 0.000105 -0.000011 -0.000267 129 0.002707 0.004456 0.000253 -0.000443 -0.000470 -0.000425 130 -0.002003 -0.003320 0.000239 0.000333 -0.000256 0.000606 131 -0.019640 -0.025828 0.000111 0.002550 -0.000294 0.004212 132 0.004113 0.000147 0.000979 -0.000029 0.001193 -0.000604 133 0.001143 0.000011 -0.000064 0.000008 0.000167 0.000105 134 -0.001855 -0.000009 -0.000288 0.000021 0.000345 -0.000055 135 0.007893 0.000309 0.002966 -0.000049 -0.000852 0.000349 136 -0.010324 -0.000300 -0.003751 0.000084 0.000854 0.001035 137 -0.022851 -0.000956 -0.008257 0.000246 0.002508 0.002694 138 -0.005049 -0.000015 -0.001700 -0.000128 -0.003571 -0.000056 139 0.005507 0.000001 0.001646 0.000171 0.004016 0.000130 140 -0.008288 -0.000000 -0.002921 -0.000238 -0.006180 -0.000080 141 0.016340 0.000077 0.006080 0.000221 0.013913 0.000083 142 -0.017207 -0.000100 -0.006074 -0.000307 -0.014963 0.000054 143 -0.038636 -0.000173 -0.013727 -0.000700 -0.033979 0.000128 144 -0.000765 -0.000003 -0.000328 0.000100 -0.000257 0.000044 145 -0.003945 -0.000086 -0.000388 0.000538 -0.001476 0.000442 146 -0.000391 -0.000020 0.000097 -0.000044 -0.000006 -0.000183 147 0.005410 -0.000188 -0.000724 -0.001481 0.001726 0.000321 148 -0.005060 0.000215 0.000863 0.001360 -0.001416 -0.000559 149 -0.012583 0.000393 0.002615 0.003338 -0.003168 -0.001202 150 -0.000248 0.000623 0.003170 0.002930 0.001303 0.000136 151 -0.001625 0.002261 0.008861 0.011489 0.002997 0.000239 152 -0.000637 0.000799 0.002337 0.003860 0.000605 0.000000 153 0.000216 -0.001446 -0.000194 -0.008241 0.000409 0.000117 154 0.000020 0.000449 0.000778 0.002484 0.000288 0.000036 155 -0.002262 0.010786 0.003034 0.060751 -0.002773 -0.000286 156 0.002373 -0.001790 -0.002966 -0.005111 -0.001189 0.000430 157 0.000544 -0.000182 -0.000461 -0.000887 -0.000203 0.000337 158 -0.000409 0.000332 0.000476 0.000256 0.000197 0.000026 159 0.001213 -0.000289 -0.002193 -0.001016 -0.000894 -0.000121 160 -0.000086 -0.000139 0.000136 -0.000674 0.000099 0.000029 161 -0.007783 0.001946 0.014611 0.004569 0.006303 -0.000226 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 31.69 39.479209 ( -5.647137 2.754816 0.006044) 7: 70.27 24.537973 ( 4.489084 -2.094295 0.005299) 8: 100.52 70.049582 ( 7.309817 -4.072957 0.164876) 9: 142.22 11.284862 ( 1.281163 0.028769 3.105263) 10: 153.86 7.522401 ( 1.980687 -1.885224 -0.212627) 11: 178.42 3.739331 ( 1.889136 0.372894 -0.177332) 12: 188.09 14.429713 ( 3.154209 -1.497085 1.496466) 13: 204.85 12.115032 ( -3.040543 1.556470 -0.668976) 14: 211.97 3.486746 ( 0.596431 -1.766610 -0.100530) 15: 221.34 1.425385 ( -0.719541 0.605123 -0.735848) 16: 231.01 1.779013 ( -0.826019 0.914162 -0.510896) 17: 236.24 11.617313 ( 3.283080 -0.868963 -0.289141) 18: 244.04 0.433442 ( -0.276132 0.344600 -0.488307) 19: 252.13 1.014503 ( 0.505414 -0.727892 0.478783) 20: 261.95 5.974931 ( -1.820425 1.511313 -0.613937) 21: 269.09 9.317713 ( 2.537094 -1.499823 0.794606) 22: 280.07 9.621784 ( 2.799489 0.971614 0.916849) 23: 292.30 1.588286 ( 1.098678 0.545959 -0.288308) 24: 296.95 4.714833 ( 2.043930 0.722095 -0.125555) 25: 299.02 0.857657 ( -0.224503 0.773148 -0.457709) 26: 306.20 13.170150 ( 2.336459 -2.760606 -0.300271) 27: 313.33 9.493109 ( 1.485704 -2.692304 -0.193111) 28: 317.90 2.346361 ( -1.097062 -1.067923 0.048554) 29: 334.89 20.681315 ( -1.662832 4.216335 0.372590) 30: 349.40 4.626644 ( -0.672538 2.007123 0.381829) 31: 351.17 10.732475 ( 2.966187 -1.342385 -0.363609) 32: 383.02 0.361574 ( -0.271718 -0.512887 -0.157133) 33: 386.17 11.399737 ( 1.105319 -3.177613 -0.284224) 34: 397.18 6.131227 ( 1.644004 -1.475400 1.118782) 35: 403.29 2.545886 ( -1.225527 -0.078708 -1.018712) 36: 426.84 13.374753 ( -2.888522 2.170460 0.565949) 37: 454.63 3.568499 ( 1.079095 -1.544842 0.132351) 38: 456.37 4.682498 ( -0.977312 1.696993 -0.920637) 39: 477.52 7.958925 ( -2.787051 0.427451 -0.092511) 40: 498.17 19.523403 ( -1.002528 -4.146878 1.149670) 41: 515.66 1.360693 ( 0.002349 -0.481826 1.062324) 42: 533.31 33.562046 ( 3.663283 4.463711 0.466565) 43: 534.21 5.328906 ( -0.256029 -0.417034 -2.255978) 44: 536.94 14.712247 ( -3.789582 -0.484855 0.340925) 45: 557.06 15.250878 ( -2.466598 2.297526 1.971838) 46: 572.32 13.888700 ( -0.150627 3.354388 1.616815) 47: 579.54 10.569036 ( 0.680359 1.448748 -2.829713) 48: 590.37 415.195231 ( -2.888192 -6.195952 19.195410) 49: 635.59 53.480015 ( 1.644975 2.241817 6.763751) 50: 746.59 56.266109 ( 5.576366 -4.328002 -2.537450) 51: 767.86 5.031151 ( 0.052783 -1.993918 -1.025990) 52: 793.13 0.684040 ( 0.734345 -0.033387 -0.379028) 53: 826.29 87.024483 ( 7.176117 5.960405 0.037393) 54: 846.97 14.269301 ( 0.653865 3.695511 -0.430070) 55: 863.35 13.099501 ( 2.144059 -2.800611 -0.811845) 56: 878.61 6.326223 ( 1.964162 -1.558512 0.198324) 57: 885.96 3.474578 ( 0.987903 1.574974 0.134478) 58: 918.89 1.004857 ( 0.678914 0.714266 0.183728) 59: 925.42 3.123531 ( 0.254228 1.552017 0.806314) 60: 942.72 149.250908 ( 1.128265 -0.664468 12.146457) 61: 945.24 34.372297 ( -1.261277 0.407527 5.710989) 62: 948.35 11.068825 ( 0.213824 -2.015114 -2.638640) 63: 955.77 7.520763 ( -2.111195 1.526339 -0.856686) 64: 970.24 71.128864 ( 7.237160 4.044876 -1.546399) 65: 985.28 109.217976 ( -5.424153 8.904237 0.714916) 66: 994.98 4.931354 ( 1.422268 -0.611353 1.592092) 67: 1005.61 63.803204 ( 5.184442 -4.684821 3.870041) 68: 1010.32 12.385519 ( -1.868700 2.446857 -1.704808) 69: 1034.43 46.171948 ( 1.829758 -2.766954 5.930253) 70: 1045.93 0.288344 ( -0.420870 -0.324386 0.077370) 71: 1061.22 53.653539 ( -5.266725 -5.086029 -0.217861) 72: 1063.36 6.939153 ( 0.446322 0.268911 2.582177) 73: 1067.96 0.304196 ( 0.491014 0.182581 0.172524) 74: 1106.29 14.418573 ( 0.903158 -0.883962 3.580711) 75: 1107.23 8.046781 ( 1.413375 0.208835 2.450620) 76: 1120.20 2.272363 ( -0.524875 -1.404801 -0.152978) 77: 1130.84 5.164380 ( -1.920789 -0.194433 -1.198810) 78: 1141.96 2.693604 ( 0.294619 1.026862 -1.245936) 79: 1142.04 2.809159 ( 0.374406 1.477382 -0.697368) 80: 1147.10 0.960289 ( 0.010685 0.861863 -0.466226) 81: 1161.83 8.755332 ( -0.721069 -0.365475 2.846369) 82: 1169.15 6.611402 ( -0.345083 -0.408392 2.515062) 83: 1189.16 6.334549 ( 1.645176 -1.473990 1.206357) 84: 1203.22 3.793218 ( -1.547291 0.824991 0.847643) 85: 1212.12 0.011439 ( 0.033780 0.098420 -0.024735) 86: 1214.75 1.235979 ( -0.217157 0.073640 1.087841) 87: 1248.47 2.101871 ( -0.753506 -1.054003 0.650521) 88: 1260.23 3.010634 ( 1.720797 0.086043 0.205154) 89: 1270.27 12.303875 ( 0.225658 0.345160 3.483363) 90: 1271.26 8.738182 ( 0.546646 -0.659496 2.829209) 91: 1279.68 6.287078 ( -0.684209 -1.869111 -1.524913) 92: 1286.71 12.567432 ( 2.135178 1.915333 -2.083253) 93: 1302.26 1.711628 ( 0.515620 -0.546637 1.070958) 94: 1312.07 6.667101 ( 1.922685 1.155524 -1.278729) 95: 1332.63 6.441976 ( 1.107233 -0.545169 -2.217837) 96: 1338.26 21.958492 ( 0.988063 -1.876195 -4.178769) 97: 1344.29 0.810419 ( -0.398255 0.496734 -0.636449) 98: 1352.69 2.669434 ( -0.086252 -0.379745 -1.586754) 99: 1364.01 0.642924 ( -0.431307 0.068690 -0.672443) 100: 1372.82 1.714759 ( -0.339365 0.881835 -0.906619) 101: 1382.40 1.182859 ( -0.384896 0.680308 0.756238) 102: 1390.25 19.357196 ( 3.635906 -2.472668 0.152638) 103: 1398.01 6.173700 ( 2.106797 1.210894 0.518498) 104: 1407.62 13.155135 ( 2.062102 2.899778 -0.702962) 105: 1409.80 40.191789 ( 5.608180 2.343054 1.802833) 106: 1412.02 9.242579 ( -0.079843 -2.960787 -0.685524) 107: 1415.22 1.486223 ( 1.165755 0.315711 0.166027) 108: 1415.71 11.527283 ( 0.512015 -3.092718 1.303924) 109: 1417.81 6.428000 ( -2.402264 -0.543264 -0.601658) 110: 1419.09 20.900715 ( 1.927415 -3.915607 1.361547) 111: 1424.28 7.039508 ( -2.017884 0.860058 1.492633) 112: 1426.18 21.317208 ( -1.484448 0.106656 -4.370612) 113: 1430.10 3.188028 ( 0.890506 -0.934152 -1.233850) 114: 1432.29 41.685010 ( 1.003273 1.929693 -6.079041) 115: 1435.22 20.956671 ( -2.066409 -3.170698 -2.575519) 116: 1437.47 27.617272 ( 2.112241 3.445823 -3.358871) 117: 1438.49 11.597704 ( -0.571455 0.480377 -3.322707) 118: 1443.42 8.376443 ( 1.265591 0.165736 2.597548) 119: 1446.38 14.549843 ( -1.263078 -0.556390 -3.555968) 120: 1450.52 2.727899 ( -1.590248 -0.439872 -0.074310) 121: 1452.33 19.320804 ( -2.125536 3.746428 0.875884) 122: 1452.84 3.624489 ( 1.482724 0.453685 -1.104621) 123: 1454.90 48.616148 ( 6.311998 2.655898 1.311880) 124: 1456.95 43.154781 ( -2.625831 5.070404 -3.248200) 125: 1459.65 9.091619 ( 0.994689 2.786344 0.581806) 126: 1464.69 28.309528 ( 4.600392 2.450659 1.067799) 127: 1465.98 10.747837 ( 1.332921 -1.222615 2.734296) 128: 1467.56 69.483351 ( -2.441083 3.499790 -7.160722) 129: 3048.66 19.635513 ( -0.823714 -4.024693 1.660979) 130: 3051.80 4.420256 ( 1.510732 0.149901 1.454467) 131: 3054.58 5.906370 ( 2.257618 -0.334216 0.835363) 132: 3054.90 9.320689 ( 2.912009 0.186190 -0.897901) 133: 3055.80 27.122562 ( -1.557022 -4.638645 -1.783596) 134: 3056.18 1.593414 ( 0.582161 -1.040634 -0.414226) 135: 3057.25 6.085965 ( -1.226274 1.561466 1.464254) 136: 3058.88 18.139965 ( -2.517357 2.039096 2.764953) 137: 3060.50 9.320884 ( 2.703461 0.628574 1.271643) 138: 3066.96 17.477213 ( -2.764124 -3.106298 -0.433294) 139: 3069.01 17.904115 ( -3.772576 1.818055 0.605360) 140: 3071.81 9.711620 ( 2.893643 -1.100308 -0.357458) 141: 3073.20 24.285372 ( -3.197415 -3.633968 0.925302) 142: 3076.04 16.776978 ( 0.236132 -4.050876 0.558232) 143: 3110.91 3.237045 ( -0.187765 0.170742 1.781190) 144: 3113.33 14.794934 ( 1.671438 -2.965255 1.791226) 145: 3121.38 2.603942 ( 1.475851 0.373977 -0.534741) 146: 3124.97 2.365569 ( -1.085273 0.066404 1.087816) 147: 3142.03 1.228022 ( 0.318815 0.883550 0.587978) 148: 3143.24 3.951360 ( -0.944735 1.585318 0.738650) 149: 3144.37 1.564386 ( -0.221589 1.182159 -0.343195) 150: 3146.02 2.154844 ( 0.978084 -0.502537 -0.972446) 151: 3148.54 5.888707 ( 1.134365 -1.297544 -1.708304) 152: 3150.49 10.107848 ( -1.529518 2.393799 1.427637) 153: 3161.30 9.150919 ( 0.207875 -2.007786 2.253109) 154: 3168.12 4.389196 ( -0.958264 -1.789687 0.517634) 155: 3171.07 2.638453 ( -1.262564 -0.514440 -0.883027) 156: 3174.10 2.714762 ( 1.248454 0.319238 1.026748) 157: 3208.03 3.280004 ( 1.655532 -0.269167 0.683204) 158: 3211.05 1.639966 ( -1.214633 -0.378507 0.146168) 159: 3215.27 2.213294 ( -0.243642 1.433513 -0.314600) 160: 3216.59 2.827008 ( -1.029260 1.129737 0.700946) 161: 3796.83 273.504203 ( 3.817314 6.675330 14.641458) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 156 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 390.51 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 31.69 E(vib) ... 0.55 freq. 70.27 E(vib) ... 0.50 freq. 100.52 E(vib) ... 0.46 freq. 142.22 E(vib) ... 0.41 freq. 153.86 E(vib) ... 0.40 freq. 178.42 E(vib) ... 0.37 freq. 188.09 E(vib) ... 0.36 freq. 204.85 E(vib) ... 0.35 freq. 211.97 E(vib) ... 0.34 freq. 221.34 E(vib) ... 0.33 freq. 231.01 E(vib) ... 0.32 freq. 236.24 E(vib) ... 0.32 freq. 244.04 E(vib) ... 0.31 freq. 252.13 E(vib) ... 0.30 freq. 261.95 E(vib) ... 0.29 freq. 269.09 E(vib) ... 0.29 freq. 280.07 E(vib) ... 0.28 freq. 292.30 E(vib) ... 0.27 freq. 296.95 E(vib) ... 0.27 freq. 299.02 E(vib) ... 0.26 freq. 306.20 E(vib) ... 0.26 freq. 313.33 E(vib) ... 0.25 freq. 317.90 E(vib) ... 0.25 freq. 334.89 E(vib) ... 0.24 freq. 349.40 E(vib) ... 0.23 freq. 351.17 E(vib) ... 0.23 freq. 383.02 E(vib) ... 0.20 freq. 386.17 E(vib) ... 0.20 freq. 397.18 E(vib) ... 0.20 freq. 403.29 E(vib) ... 0.19 freq. 426.84 E(vib) ... 0.18 freq. 454.63 E(vib) ... 0.16 freq. 456.37 E(vib) ... 0.16 freq. 477.52 E(vib) ... 0.15 freq. 498.17 E(vib) ... 0.14 freq. 515.66 E(vib) ... 0.13 freq. 533.31 E(vib) ... 0.13 freq. 534.21 E(vib) ... 0.13 freq. 536.94 E(vib) ... 0.12 freq. 557.06 E(vib) ... 0.12 freq. 572.32 E(vib) ... 0.11 freq. 579.54 E(vib) ... 0.11 freq. 590.37 E(vib) ... 0.10 freq. 635.59 E(vib) ... 0.09 freq. 746.59 E(vib) ... 0.06 freq. 767.86 E(vib) ... 0.06 freq. 793.13 E(vib) ... 0.05 freq. 826.29 E(vib) ... 0.04 freq. 846.97 E(vib) ... 0.04 freq. 863.35 E(vib) ... 0.04 freq. 878.61 E(vib) ... 0.04 freq. 885.96 E(vib) ... 0.04 freq. 918.89 E(vib) ... 0.03 freq. 925.42 E(vib) ... 0.03 freq. 942.72 E(vib) ... 0.03 freq. 945.24 E(vib) ... 0.03 freq. 948.35 E(vib) ... 0.03 freq. 955.77 E(vib) ... 0.03 freq. 970.24 E(vib) ... 0.03 freq. 985.28 E(vib) ... 0.02 freq. 994.98 E(vib) ... 0.02 freq. 1005.61 E(vib) ... 0.02 freq. 1010.32 E(vib) ... 0.02 freq. 1034.43 E(vib) ... 0.02 freq. 1045.93 E(vib) ... 0.02 freq. 1061.22 E(vib) ... 0.02 freq. 1063.36 E(vib) ... 0.02 freq. 1067.96 E(vib) ... 0.02 freq. 1106.29 E(vib) ... 0.02 freq. 1107.23 E(vib) ... 0.02 freq. 1120.20 E(vib) ... 0.01 freq. 1130.84 E(vib) ... 0.01 freq. 1141.96 E(vib) ... 0.01 freq. 1142.04 E(vib) ... 0.01 freq. 1147.10 E(vib) ... 0.01 freq. 1161.83 E(vib) ... 0.01 freq. 1169.15 E(vib) ... 0.01 freq. 1189.16 E(vib) ... 0.01 freq. 1203.22 E(vib) ... 0.01 freq. 1212.12 E(vib) ... 0.01 freq. 1214.75 E(vib) ... 0.01 freq. 1248.47 E(vib) ... 0.01 freq. 1260.23 E(vib) ... 0.01 freq. 1270.27 E(vib) ... 0.01 freq. 1271.26 E(vib) ... 0.01 freq. 1279.68 E(vib) ... 0.01 freq. 1286.71 E(vib) ... 0.01 freq. 1302.26 E(vib) ... 0.01 freq. 1312.07 E(vib) ... 0.01 freq. 1332.63 E(vib) ... 0.01 freq. 1338.26 E(vib) ... 0.01 freq. 1344.29 E(vib) ... 0.01 freq. 1352.69 E(vib) ... 0.01 freq. 1364.01 E(vib) ... 0.01 freq. 1372.82 E(vib) ... 0.01 freq. 1382.40 E(vib) ... 0.01 freq. 1390.25 E(vib) ... 0.00 freq. 1398.01 E(vib) ... 0.00 freq. 1407.62 E(vib) ... 0.00 freq. 1409.80 E(vib) ... 0.00 freq. 1412.02 E(vib) ... 0.00 freq. 1415.22 E(vib) ... 0.00 freq. 1415.71 E(vib) ... 0.00 freq. 1417.81 E(vib) ... 0.00 freq. 1419.09 E(vib) ... 0.00 freq. 1424.28 E(vib) ... 0.00 freq. 1426.18 E(vib) ... 0.00 freq. 1430.10 E(vib) ... 0.00 freq. 1432.29 E(vib) ... 0.00 freq. 1435.22 E(vib) ... 0.00 freq. 1437.47 E(vib) ... 0.00 freq. 1438.49 E(vib) ... 0.00 freq. 1443.42 E(vib) ... 0.00 freq. 1446.38 E(vib) ... 0.00 freq. 1450.52 E(vib) ... 0.00 freq. 1452.33 E(vib) ... 0.00 freq. 1452.84 E(vib) ... 0.00 freq. 1454.90 E(vib) ... 0.00 freq. 1456.95 E(vib) ... 0.00 freq. 1459.65 E(vib) ... 0.00 freq. 1464.69 E(vib) ... 0.00 freq. 1465.98 E(vib) ... 0.00 freq. 1467.56 E(vib) ... 0.00 freq. 3048.66 E(vib) ... 0.00 freq. 3051.80 E(vib) ... 0.00 freq. 3054.58 E(vib) ... 0.00 freq. 3054.90 E(vib) ... 0.00 freq. 3055.80 E(vib) ... 0.00 freq. 3056.18 E(vib) ... 0.00 freq. 3057.25 E(vib) ... 0.00 freq. 3058.88 E(vib) ... 0.00 freq. 3060.50 E(vib) ... 0.00 freq. 3066.96 E(vib) ... 0.00 freq. 3069.01 E(vib) ... 0.00 freq. 3071.81 E(vib) ... 0.00 freq. 3073.20 E(vib) ... 0.00 freq. 3076.04 E(vib) ... 0.00 freq. 3110.91 E(vib) ... 0.00 freq. 3113.33 E(vib) ... 0.00 freq. 3121.38 E(vib) ... 0.00 freq. 3124.97 E(vib) ... 0.00 freq. 3142.03 E(vib) ... 0.00 freq. 3143.24 E(vib) ... 0.00 freq. 3144.37 E(vib) ... 0.00 freq. 3146.02 E(vib) ... 0.00 freq. 3148.54 E(vib) ... 0.00 freq. 3150.49 E(vib) ... 0.00 freq. 3161.30 E(vib) ... 0.00 freq. 3168.12 E(vib) ... 0.00 freq. 3171.07 E(vib) ... 0.00 freq. 3174.10 E(vib) ... 0.00 freq. 3208.03 E(vib) ... 0.00 freq. 3211.05 E(vib) ... 0.00 freq. 3215.27 E(vib) ... 0.00 freq. 3216.59 E(vib) ... 0.00 freq. 3796.83 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -1015.20371241 Eh Zero point energy ... 0.48883448 Eh 306.75 kcal/mol Thermal vibrational correction ... 0.01943797 Eh 12.20 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -1014.69260741 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02227052 Eh 13.97 kcal/mol Non-thermal (ZPE) correction 0.48883448 Eh 306.75 kcal/mol ----------------------------------------------------------------------- Total correction 0.51110500 Eh 320.72 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1014.69260741 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1014.69166320 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.013391 0.011882 0.008542 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.03211248 Eh 20.15 kcal/mol Rotational entropy ... 0.01588812 Eh 9.97 kcal/mol Translational entropy ... 0.02080062 Eh 13.05 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06945567 Eh 43.58 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1014.69166320 Eh Total entropy correction ... -0.06945567 Eh -43.58 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1014.76111887 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.44259354 Eh 277.73 kcal/mol Timings for individual modules: Sum of individual times ... 4502.237 sec (= 75.037 min) GTO integral calculation ... 3.844 sec (= 0.064 min) 0.1 % SCF iterations ... 34.651 sec (= 0.578 min) 0.8 % Analytical frequency calculation... 4463.742 sec (= 74.396 min) 99.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 15 minutes 11 seconds 956 msec