***************** * 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 = 045_Freq_OH+.inp | 1> #Calculating Frequencies for [RuIV(O)(pftpp)]+H+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens MORead | 3> | 4> %MOInp "045_Opt_OH+.gbw" | 5> | 6> %MaxCore 14000 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 1 1 | 14> Ru -0.04028671192920 0.02870668532789 -0.34957306099193 newGTO "def2-TZVPP" end | 15> O 0.11224459603209 -0.05738069646928 1.49508563290143 newGTO "def2-TZVP" end | 16> H 0.84388601827481 -0.43545140910108 2.00289033984429 newGTO "def2-TZVP" end | 17> N 2.06321765869880 0.01144570567748 -0.23299543240964 newGTO "def2-TZVP" end | 18> N -0.03059499404381 2.03171976345536 -0.33809096549277 newGTO "def2-TZVP" end | 19> N -2.01923165764817 0.01144298559455 -0.23775521190345 newGTO "def2-TZVP" end | 20> N -0.00280508832306 -2.06349422652302 -0.27590919050887 newGTO "def2-TZVP" end | 21> O 0.20600762044679 -0.14391091262494 -1.96966223978095 newGTO "def2-TZVP" end | 22> C 2.85687196569727 -1.09724379726471 -0.21734596026577 | 23> C 2.85217658914562 1.11573563556082 -0.17401570406972 | 24> C 2.44670545865908 -2.43153715304468 -0.30085847325491 | 25> C 1.11366477658915 -2.84627573853111 -0.35403334468330 | 26> C -1.09914127502107 -2.86382355436490 -0.32508436866764 | 27> C -2.42966283164204 -2.44888443584335 -0.20732345036711 | 28> C -2.81121417724785 -1.11547637070208 -0.09047544904613 | 29> C -2.83683291694234 1.12007665354876 -0.14258864259708 | 30> C -2.46376324573893 2.44797778226076 -0.31670855092584 | 31> C -1.13489072427145 2.83961640222766 -0.45776224064243 | 32> C 1.09506688863825 2.82796387688304 -0.41004167004669 | 33> C 2.42777481360172 2.44475161136712 -0.27498889954367 | 34> C 4.21887017323136 0.69118188486932 -0.06617568846351 | 35> C 4.22515319363689 -0.66384580728093 -0.12123787309507 | 36> C 0.68998537341786 -4.21567464097344 -0.46501061977545 | 37> C -0.66646644756839 -4.22326298321715 -0.47008196133901 | 38> C -4.14388778103871 -0.68465574554237 0.16691251374861 | 39> C -4.15900516541862 0.67905821006609 0.13448283764617 | 40> C -0.69403251103479 4.17175049066005 -0.69607960449324 | 41> C 0.66853968761307 4.16676666058064 -0.66016653678879 | 42> F 5.27525430900566 1.45037296102521 0.05058796319160 | 43> F 5.29441350311836 -1.41351083837010 -0.09110800651126 | 44> F 1.44793569665291 -5.27596429626841 -0.54201368003761 | 45> F -1.41833950986411 -5.28514535418012 -0.58234147865787 | 46> F -5.16878422529693 -1.44466063430530 0.41855699126148 | 47> F -5.19820567061030 1.43248656674683 0.34629645358754 | 48> F -1.44199216803008 5.21164126804345 -0.92741879555724 | 49> F 1.42914089165330 5.20434805492933 -0.85583279027973 | 50> C 3.45486177066090 3.51316582151811 -0.22844256209903 | 51> C 3.55151899587567 4.34783172881566 0.88473580324348 | 52> C 4.52107437832918 5.33886048971746 0.97037178425973 | 53> C 5.41357691109735 5.51323286934276 -0.08359748260644 | 54> C 5.33347180948983 4.69743234415497 -1.20919711979726 | 55> C 4.35416694058784 3.71466731326002 -1.27485192897692 | 56> C -3.51586513241923 3.48977547663843 -0.34242569747761 | 57> C -3.64304185756278 4.41178710208873 0.69608026085488 | 58> C -4.40010828225786 3.59141021610089 -1.41612318506712 | 59> C -5.36850467635576 4.58599391322591 -1.46873380969233 | 60> C -5.47188607069601 5.49699559591323 -0.42094422081291 | 61> C -4.60561276731767 5.41206390056828 0.66554378701084 | 62> C -3.49125769578268 -3.48298846382584 -0.23009031770362 | 63> C -4.35259165165818 -3.59046687122839 -1.32278225623643 | 64> C -5.32280978204528 -4.58267983486927 -1.39111137033549 | 65> C -5.45332044076199 -5.48406202367559 -0.33789024048077 | 66> C -4.61285292181135 -5.39136495692429 0.76858465573613 | 67> C -3.64958300052076 -4.39211679768887 0.81538973947793 | 68> C 3.49944554247200 -3.47649884689160 -0.32978334098488 | 69> C 3.81136128083445 -4.15192439178514 -1.50788410873951 | 70> C 4.79103006302234 -5.13606499782862 -1.54102810362013 | 71> C 5.48587016994762 -5.44839197345771 -0.37538328452001 | 72> C 5.19584609134407 -4.78217984474075 0.81245092133558 | 73> C 4.20419989854420 -3.81032531997584 0.82467379801929 | 74> F 3.95228345597627 -3.17457110633007 1.95480823237390 | 75> F 6.41811792640065 -6.37395332209082 -0.39548227681034 | 76> F 5.86342312436648 -5.06937845819099 1.91081443212488 | 77> F 3.14729107376354 -3.88124018122863 -2.61684023637011 | 78> F 5.05704856701767 -5.77631205119727 -2.66107602066714 | 79> F -4.26022623841760 -2.73184993117151 -2.32180210818993 | 80> F -6.11455100392956 -4.66847420014990 -2.43977112393222 | 81> F -6.36740912479477 -6.42595798976178 -0.38649502094356 | 82> F -4.72920580155088 -6.25278514709024 1.75763149165575 | 83> F -2.85658920061572 -4.33016674261332 1.86923243178982 | 84> F -4.33126452519241 2.72701757969857 -2.41158219421161 | 85> F -6.18504865863962 4.66513059152661 -2.49833620503082 | 86> F -6.38525931144862 6.44000311191268 -0.45666829779138 | 87> F -4.69722295364308 6.27848762445173 1.65251705123927 | 88> F -2.82531589197379 4.35756959209605 1.73128723455564 | 89> F 4.30162409931291 2.94679792422497 -2.34788607054545 | 90> F 6.33523833655109 6.44672447237806 -0.01773035419513 | 91> F 6.18794073246185 4.85741183433318 -2.19819801604372 | 92> F 2.69902156141159 4.21222511160771 1.88408250278870 | 93> F 4.59349148614980 6.10981496510438 2.03542814915682 | 94> * | 95> | 96> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru -0.040287 0.028707 -0.349573 O 0.112245 -0.057381 1.495086 H 0.843886 -0.435451 2.002890 N 2.063218 0.011446 -0.232995 N -0.030595 2.031720 -0.338091 N -2.019232 0.011443 -0.237755 N -0.002805 -2.063494 -0.275909 O 0.206008 -0.143911 -1.969662 C 2.856872 -1.097244 -0.217346 C 2.852177 1.115736 -0.174016 C 2.446705 -2.431537 -0.300858 C 1.113665 -2.846276 -0.354033 C -1.099141 -2.863824 -0.325084 C -2.429663 -2.448884 -0.207323 C -2.811214 -1.115476 -0.090475 C -2.836833 1.120077 -0.142589 C -2.463763 2.447978 -0.316709 C -1.134891 2.839616 -0.457762 C 1.095067 2.827964 -0.410042 C 2.427775 2.444752 -0.274989 C 4.218870 0.691182 -0.066176 C 4.225153 -0.663846 -0.121238 C 0.689985 -4.215675 -0.465011 C -0.666466 -4.223263 -0.470082 C -4.143888 -0.684656 0.166913 C -4.159005 0.679058 0.134483 C -0.694033 4.171750 -0.696080 C 0.668540 4.166767 -0.660167 F 5.275254 1.450373 0.050588 F 5.294414 -1.413511 -0.091108 F 1.447936 -5.275964 -0.542014 F -1.418340 -5.285145 -0.582341 F -5.168784 -1.444661 0.418557 F -5.198206 1.432487 0.346296 F -1.441992 5.211641 -0.927419 F 1.429141 5.204348 -0.855833 C 3.454862 3.513166 -0.228443 C 3.551519 4.347832 0.884736 C 4.521074 5.338860 0.970372 C 5.413577 5.513233 -0.083597 C 5.333472 4.697432 -1.209197 C 4.354167 3.714667 -1.274852 C -3.515865 3.489775 -0.342426 C -3.643042 4.411787 0.696080 C -4.400108 3.591410 -1.416123 C -5.368505 4.585994 -1.468734 C -5.471886 5.496996 -0.420944 C -4.605613 5.412064 0.665544 C -3.491258 -3.482988 -0.230090 C -4.352592 -3.590467 -1.322782 C -5.322810 -4.582680 -1.391111 C -5.453320 -5.484062 -0.337890 C -4.612853 -5.391365 0.768585 C -3.649583 -4.392117 0.815390 C 3.499446 -3.476499 -0.329783 C 3.811361 -4.151924 -1.507884 C 4.791030 -5.136065 -1.541028 C 5.485870 -5.448392 -0.375383 C 5.195846 -4.782180 0.812451 C 4.204200 -3.810325 0.824674 F 3.952283 -3.174571 1.954808 F 6.418118 -6.373953 -0.395482 F 5.863423 -5.069378 1.910814 F 3.147291 -3.881240 -2.616840 F 5.057049 -5.776312 -2.661076 F -4.260226 -2.731850 -2.321802 F -6.114551 -4.668474 -2.439771 F -6.367409 -6.425958 -0.386495 F -4.729206 -6.252785 1.757631 F -2.856589 -4.330167 1.869232 F -4.331265 2.727018 -2.411582 F -6.185049 4.665131 -2.498336 F -6.385259 6.440003 -0.456668 F -4.697223 6.278488 1.652517 F -2.825316 4.357570 1.731287 F 4.301624 2.946798 -2.347886 F 6.335238 6.446724 -0.017730 F 6.187941 4.857412 -2.198198 F 2.699022 4.212225 1.884083 F 4.593491 6.109815 2.035428 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 -0.076131 0.054248 -0.660597 1 O 8.0000 0 15.999 0.212112 -0.108434 2.825302 2 H 1.0000 0 1.008 1.594713 -0.822884 3.784914 3 N 7.0000 0 14.007 3.898916 0.021629 -0.440298 4 N 7.0000 0 14.007 -0.057816 3.839394 -0.638899 5 N 7.0000 0 14.007 -3.815795 0.021624 -0.449292 6 N 7.0000 0 14.007 -0.005301 -3.899439 -0.521393 7 O 8.0000 0 15.999 0.389298 -0.271952 -3.722122 8 C 6.0000 0 12.011 5.398706 -2.073490 -0.410724 9 C 6.0000 0 12.011 5.389833 2.108435 -0.328842 10 C 6.0000 0 12.011 4.623603 -4.594939 -0.568540 11 C 6.0000 0 12.011 2.104521 -5.378682 -0.669026 12 C 6.0000 0 12.011 -2.077076 -5.411842 -0.614320 13 C 6.0000 0 12.011 -4.591397 -4.627721 -0.391785 14 C 6.0000 0 12.011 -5.312425 -2.107945 -0.170974 15 C 6.0000 0 12.011 -5.360837 2.116638 -0.269453 16 C 6.0000 0 12.011 -4.655838 4.626008 -0.598492 17 C 6.0000 0 12.011 -2.144633 5.366097 -0.865045 18 C 6.0000 0 12.011 2.069377 5.344077 -0.774866 19 C 6.0000 0 12.011 4.587830 4.619911 -0.519654 20 C 6.0000 0 12.011 7.972509 1.306144 -0.125054 21 C 6.0000 0 12.011 7.984382 -1.254487 -0.229106 22 C 6.0000 0 12.011 1.303883 -7.966471 -0.878743 23 C 6.0000 0 12.011 -1.259439 -7.980810 -0.888326 24 C 6.0000 0 12.011 -7.830813 -1.293812 0.315419 25 C 6.0000 0 12.011 -7.859381 1.283234 0.254136 26 C 6.0000 0 12.011 -1.311531 7.883466 -1.315400 27 C 6.0000 0 12.011 1.263357 7.874048 -1.247534 28 F 9.0000 0 18.998 9.968786 2.740808 0.095597 29 F 9.0000 0 18.998 10.004992 -2.671148 -0.172169 30 F 9.0000 0 18.998 2.736202 -9.970128 -1.024257 31 F 9.0000 0 18.998 -2.680273 -9.987477 -1.100466 32 F 9.0000 0 18.998 -9.767587 -2.730013 0.790958 33 F 9.0000 0 18.998 -9.823185 2.707007 0.654405 34 F 9.0000 0 18.998 -2.724970 9.848575 -1.752568 35 F 9.0000 0 18.998 2.700685 9.834793 -1.617290 36 C 6.0000 0 12.011 6.528743 6.638921 -0.431694 37 C 6.0000 0 12.011 6.711398 8.216211 1.671908 38 C 6.0000 0 12.011 8.543592 10.088984 1.833737 39 C 6.0000 0 12.011 10.230178 10.418500 -0.157976 40 C 6.0000 0 12.011 10.078801 8.876861 -2.285051 41 C 6.0000 0 12.011 8.228183 7.019704 -2.409121 42 C 6.0000 0 12.011 -6.644022 6.594720 -0.647091 43 C 6.0000 0 12.011 -6.884351 8.337069 1.315401 44 C 6.0000 0 12.011 -8.315000 6.786782 -2.676085 45 C 6.0000 0 12.011 -10.145004 8.666273 -2.775505 46 C 6.0000 0 12.011 -10.340366 10.387816 -0.795469 47 C 6.0000 0 12.011 -8.703347 10.227319 1.257695 48 C 6.0000 0 12.011 -6.597521 -6.581894 -0.434808 49 C 6.0000 0 12.011 -8.225206 -6.784999 -2.499696 50 C 6.0000 0 12.011 -10.058653 -8.660010 -2.628820 51 C 6.0000 0 12.011 -10.305282 -10.363375 -0.638520 52 C 6.0000 0 12.011 -8.717029 -10.188203 1.452415 53 C 6.0000 0 12.011 -6.896712 -8.299898 1.540863 54 C 6.0000 0 12.011 6.612994 -6.569631 -0.623200 55 C 6.0000 0 12.011 7.202429 -7.846000 -2.849488 56 C 6.0000 0 12.011 9.053735 -9.705756 -2.912121 57 C 6.0000 0 12.011 10.366792 -10.295969 -0.709372 58 C 6.0000 0 12.011 9.818726 -9.037010 1.535310 59 C 6.0000 0 12.011 7.944786 -7.200471 1.558408 60 F 9.0000 0 18.998 7.468733 -5.999070 3.694052 61 F 9.0000 0 18.998 12.128485 -12.045026 -0.747353 62 F 9.0000 0 18.998 11.080264 -9.579737 3.610916 63 F 9.0000 0 18.998 5.947518 -7.334481 -4.945111 64 F 9.0000 0 18.998 9.556437 -10.915648 -5.028705 65 F 9.0000 0 18.998 -8.050661 -5.162448 -4.387570 66 F 9.0000 0 18.998 -11.554827 -8.822138 -4.610499 67 F 9.0000 0 18.998 -12.032659 -12.143301 -0.730370 68 F 9.0000 0 18.998 -8.936904 -11.816052 3.321442 69 F 9.0000 0 18.998 -5.398171 -8.182829 3.532337 70 F 9.0000 0 18.998 -8.184904 5.153316 -4.557230 71 F 9.0000 0 18.998 -11.688048 8.815819 -4.721171 72 F 9.0000 0 18.998 -12.066391 12.169842 -0.862978 73 F 9.0000 0 18.998 -8.876465 11.864622 3.122805 74 F 9.0000 0 18.998 -5.339073 8.234613 3.271659 75 F 9.0000 0 18.998 8.128891 5.568641 -4.436862 76 F 9.0000 0 18.998 11.971865 12.182544 -0.033506 77 F 9.0000 0 18.998 11.693513 9.179178 -4.153992 78 F 9.0000 0 18.998 5.100412 7.959952 3.560400 79 F 9.0000 0 18.998 8.680441 11.545877 3.846402 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.852955081530 0.00000000 0.00000000 H 2 1 0 0.967523774842 127.07811054 0.00000000 N 1 2 3 2.106803009813 82.08778154 333.02809603 N 1 2 3 2.003069434409 92.31270326 243.17341912 N 1 2 3 1.982176673480 91.46807554 152.35597831 N 1 2 3 2.093832823669 85.24353245 62.06496085 O 1 2 3 1.647770214718 164.07622993 5.96644209 C 4 1 2 1.363570489168 126.04543107 88.84716133 C 4 1 2 1.358451711151 125.14243544 268.16237643 C 9 4 1 1.398409690541 127.18535928 1.35485459 C 7 1 2 1.365780084151 125.82510272 269.18023885 C 7 1 2 1.358270321186 124.96283806 98.63561196 C 13 7 1 1.398688570981 126.15475722 348.56764937 C 6 1 2 1.385234592224 125.72409308 277.89930158 C 6 1 2 1.380795823007 126.01896546 90.16762922 C 16 6 1 1.390259015322 126.82383433 10.91014246 C 5 1 2 1.373494540519 125.71819640 258.86318670 C 5 1 2 1.380686882018 125.47384272 89.16494023 C 19 5 1 1.393270004171 128.03786689 348.02179203 C 10 4 1 1.435174800842 108.41241217 178.41300685 C 21 10 4 1.356160524059 107.27355596 2.59631224 C 12 7 1 1.437732084315 108.02427292 188.45846357 C 23 12 7 1.356482526279 107.47538729 0.84251495 C 15 6 1 1.424034377638 107.94773849 170.59747080 C 25 15 6 1.364183261854 107.96916677 1.77518561 C 18 5 1 1.423282248767 108.42642995 192.52515607 C 27 18 5 1.363054504971 107.56599223 357.40373915 F 21 10 4 1.306121082740 127.22684558 181.98025785 F 22 21 10 1.306224742198 125.19029396 178.01842601 F 23 12 7 1.305615684996 127.37143571 181.13698315 F 24 23 12 1.305951557599 125.49170763 178.66724615 F 25 15 6 1.300517241508 126.56145877 183.13569416 F 26 25 15 1.300944651605 125.72685558 181.16792667 F 27 18 5 1.301665970478 126.83430553 176.47056958 F 28 27 18 1.301297285113 125.26863036 178.90017012 C 20 19 5 1.482761984724 117.86778240 187.29617765 C 37 20 19 1.394695618785 120.28378693 70.35358012 C 38 37 20 1.389067732626 121.63781073 178.60503426 C 39 38 37 1.392055212006 119.35377391 0.51296385 C 40 39 38 1.392451746900 120.11664421 359.83499072 C 41 40 39 1.388947690222 119.55857579 0.30752961 C 17 16 6 1.480851845254 118.91299522 172.40469101 C 43 17 16 1.394551534500 121.13044830 110.61398394 C 43 17 16 1.394647576687 121.00382919 289.71857179 C 45 43 17 1.389156645059 121.55515480 181.72419315 C 46 45 43 1.392291205574 119.45423499 359.33138937 C 44 43 17 1.388534805512 121.54212578 178.42431816 C 14 13 7 1.482185253775 118.23297178 182.52298489 C 49 14 13 1.395501151607 120.51996128 250.11652388 C 50 49 14 1.389416659459 121.63513936 177.53540726 C 51 50 49 1.392407135398 119.37628541 0.80875205 C 52 51 50 1.392574986331 120.08880640 359.71373456 C 53 52 51 1.388731990293 119.55817624 0.25316113 C 11 9 4 1.483591343210 117.71588253 177.10737928 C 55 11 9 1.393345798256 121.11559002 254.14841159 C 56 55 11 1.389022022739 121.43396125 180.32834670 C 57 56 55 1.392508081913 119.39777908 359.44720417 C 58 57 56 1.392444852488 120.18787719 0.23729581 C 59 58 57 1.388529001395 119.41508331 0.33489394 F 60 59 58 1.320927384044 118.72443690 180.87428077 F 58 57 56 1.313831670720 119.95126576 180.25160776 F 59 58 57 1.317021085792 120.10054205 180.69006464 F 56 55 11 1.320622154431 119.87278132 358.75012527 F 57 56 55 1.317265907210 120.47010542 179.00546863 F 50 49 14 1.320528335142 119.94190248 357.21229572 F 51 50 49 1.316777169592 120.36830057 180.61676203 F 52 51 50 1.313426266636 120.09782933 179.86698606 F 53 52 51 1.316737020172 119.99588816 180.66478529 F 54 53 52 1.320326246104 118.50666094 180.55134232 F 45 43 17 1.320171478120 119.98231950 1.96455453 F 46 45 43 1.316467918843 120.33426878 179.53734052 F 47 46 45 1.313312629129 120.06584091 180.17352360 F 48 44 43 1.316510053075 120.38787467 180.65253027 F 44 43 17 1.320329039136 120.01618061 359.36595646 F 42 41 40 1.320525053817 118.54851095 180.41950153 F 40 39 38 1.313470530584 120.06249590 179.94944248 F 41 40 39 1.316751058621 119.90998449 180.65577583 F 38 37 20 1.320543394323 119.85594336 357.95900292 F 39 38 37 1.316799187816 120.39489655 180.27199261 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.501577642550 0.00000000 0.00000000 H 2 1 0 1.828354962509 127.07811054 0.00000000 N 1 2 3 3.981280706667 82.08778154 333.02809603 N 1 2 3 3.785252658261 92.31270326 243.17341912 N 1 2 3 3.745771061925 91.46807554 152.35597831 N 1 2 3 3.956770606949 85.24353245 62.06496085 O 1 2 3 3.113834437450 164.07622993 5.96644209 C 4 1 2 2.576774788825 126.04543107 88.84716133 C 4 1 2 2.567101700232 125.14243544 268.16237643 C 9 4 1 2.642611338145 127.18535928 1.35485459 C 7 1 2 2.580950318210 125.82510272 269.18023885 C 7 1 2 2.566758922875 124.96283806 98.63561196 C 13 7 1 2.643138345799 126.15475722 348.56764937 C 6 1 2 2.617714010538 125.72409308 277.89930158 C 6 1 2 2.609325952346 126.01896546 90.16762922 C 16 6 1 2.627208794173 126.82383433 10.91014246 C 5 1 2 2.595528528016 125.71819640 258.86318670 C 5 1 2 2.609120083712 125.47384272 89.16494023 C 19 5 1 2.632898738491 128.03786689 348.02179203 C 10 4 1 2.712087327897 108.41241217 178.41300685 C 21 10 4 2.562771984107 107.27355596 2.59631224 C 12 7 1 2.716919893307 108.02427292 188.45846357 C 23 12 7 2.563380480117 107.47538729 0.84251495 C 15 6 1 2.691034979025 107.94773849 170.59747080 C 25 15 6 2.577932761384 107.96916677 1.77518561 C 18 5 1 2.689613661441 108.42642995 192.52515607 C 27 18 5 2.575799720003 107.56599223 357.40373915 F 21 10 4 2.468211144120 127.22684558 181.98025785 F 22 21 10 2.468407032106 125.19029396 178.01842601 F 23 12 7 2.467256080794 127.37143571 181.13698315 F 24 23 12 2.467890788031 125.49170763 178.66724615 F 25 15 6 2.457621418893 126.56145877 183.13569416 F 26 25 15 2.458429106923 125.72685558 181.16792667 F 27 18 5 2.459792202049 126.83430553 176.47056958 F 28 27 18 2.459095487678 125.26863036 178.90017012 C 20 19 5 2.802014072918 117.86778240 187.29617765 C 37 20 19 2.635592759683 120.28378693 70.35358012 C 38 37 20 2.624957596131 121.63781073 178.60503426 C 39 38 37 2.630603113988 119.35377391 0.51296385 C 40 39 38 2.631352456341 120.11664421 359.83499072 C 41 40 39 2.624730748862 119.55857579 0.30752961 C 17 16 6 2.798404432443 118.91299522 172.40469101 C 43 17 16 2.635320479844 121.13044830 110.61398394 C 43 17 16 2.635501973275 121.00382919 289.71857179 C 45 43 17 2.625125616279 121.55515480 181.72419315 C 46 45 43 2.631049077202 119.45423499 359.33138937 C 44 43 17 2.623950509835 121.54212578 178.42431816 C 14 13 7 2.800924209371 118.23297178 182.52298489 C 49 14 13 2.637114996109 120.51996128 250.11652388 C 50 49 14 2.625616972285 121.63513936 177.53540726 C 51 50 49 2.631268152821 119.37628541 0.80875205 C 52 51 50 2.631585345114 120.08880640 359.71373456 C 53 52 51 2.624323135069 119.55817624 0.25316113 C 11 9 4 2.803581333323 117.71588253 177.10737928 C 55 11 9 2.633041968553 121.11559002 254.14841159 C 56 55 11 2.624871216962 121.43396125 180.32834670 C 57 56 55 2.631458914087 119.39777908 359.44720417 C 58 57 56 2.631339427790 120.18787719 0.23729581 C 59 58 57 2.623939541644 119.41508331 0.33489394 F 60 59 58 2.496190998641 118.72443690 180.87428077 F 58 57 56 2.482782043733 119.95126576 180.25160776 F 59 58 57 2.488809164746 120.10054205 180.69006464 F 56 55 11 2.495614198263 119.87278132 358.75012527 F 57 56 55 2.489271810177 120.47010542 179.00546863 F 50 49 14 2.495436905501 119.94190248 357.21229572 F 51 50 49 2.488348229929 120.36830057 180.61676203 F 52 51 50 2.482015941041 120.09782933 179.86698606 F 53 52 51 2.488272358521 119.99588816 180.66478529 F 54 53 52 2.495055012565 118.50666094 180.55134232 F 45 43 17 2.494762543460 119.98231950 1.96455453 F 46 45 43 2.487763830707 120.33426878 179.53734052 F 47 46 45 2.481801197274 120.06584091 180.17352360 F 48 44 43 2.487843452866 120.38787467 180.65253027 F 44 43 17 2.495060290631 120.01618061 359.36595646 F 42 41 40 2.495430704695 118.54851095 180.41950153 F 40 39 38 2.482099587780 120.06249590 179.94944248 F 41 40 39 2.488298887344 119.90998449 180.65577583 F 38 37 20 2.495465363229 119.85594336 357.95900292 F 39 38 37 2.488389838342 120.39489655 180.27199261 --------------------- 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 F : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28F basis set group => 6 Atom 29F basis set group => 6 Atom 30F basis set group => 6 Atom 31F basis set group => 6 Atom 32F basis set group => 6 Atom 33F basis set group => 6 Atom 34F basis set group => 6 Atom 35F basis set group => 6 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 6 Atom 61F basis set group => 6 Atom 62F basis set group => 6 Atom 63F basis set group => 6 Atom 64F basis set group => 6 Atom 65F basis set group => 6 Atom 66F basis set group => 6 Atom 67F basis set group => 6 Atom 68F basis set group => 6 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72F basis set group => 6 Atom 73F basis set group => 6 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76F basis set group => 6 Atom 77F basis set group => 6 Atom 78F basis set group => 6 Atom 79F basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 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} Group 6 Type F : 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28F basis set group => 6 Atom 29F basis set group => 6 Atom 30F basis set group => 6 Atom 31F basis set group => 6 Atom 32F basis set group => 6 Atom 33F basis set group => 6 Atom 34F basis set group => 6 Atom 35F basis set group => 6 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 6 Atom 61F basis set group => 6 Atom 62F basis set group => 6 Atom 63F basis set group => 6 Atom 64F basis set group => 6 Atom 65F basis set group => 6 Atom 66F basis set group => 6 Atom 67F basis set group => 6 Atom 68F basis set group => 6 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72F basis set group => 6 Atom 73F basis set group => 6 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76F basis set group => 6 Atom 77F basis set group => 6 Atom 78F basis set group => 6 Atom 79F basis set group => 6 ------------------------- 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 ... 1012 # of primitive gaussian functions ... 2088 # of contracted shells ... 518 # of contracted basis functions ... 1256 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1907 # of primitive gaussian functions ... 5575 # of contracted shells ... 1198 # of contracted aux-basis functions ... 3922 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 3.12 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 ( 0.013 sec) 56175 of 134421 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.011 sec) Storage of shell pair data ... done ( 0.006 sec) Shell pair data done in ( 0.031 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 6.930 sec ( 0.115 min) One electron matrix time ... 3.820 sec ( 0.064 min) = 55.1% Schwartz matrix evaluation time ... 1.137 sec ( 0.019 min) = 16.4% Two index repulsion integral time ... 0.579 sec ( 0.010 min) = 8.4% Cholesky decomposition of V ... 1.328 sec ( 0.022 min) = 19.2% 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 .... 3922 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 045_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 576 Basis Dimension Dim .... 1256 Nuclear Repulsion ENuc .... 15183.4997701885 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 ... 1.003e-04 Time for diagonalization ... 0.751 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.293 sec Total time needed ... 1.052 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 045_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 ( 2.1 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) ... 135898 ( 0.0 sec) # of grid points (after weights+screening) ... 118574 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 118574 Total number of batches ... 1890 Average number of points per batch ... 62 Average number of grid points per atom ... 1482 Average number of shells per batch ... 186.57 (36.02%) Average number of basis functions per batch ... 460.16 (36.64%) Average number of large shells per batch ... 112.73 (60.42%) Average number of large basis fcns per batch ... 285.88 (62.13%) Maximum spatial batch extension ... 15.68, 25.65, 14.75 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Time for grid setup = 0.728 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) ... 46720 ( 0.1 sec) # of grid points (after weights+screening) ... 41596 ( 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 ... 41596 Total number of batches ... 686 Average number of points per batch ... 60 Average number of grid points per atom ... 520 Average number of shells per batch ... 200.84 (38.77%) Average number of basis functions per batch ... 498.57 (39.69%) Average number of large shells per batch ... 122.25 (60.87%) Average number of large basis fcns per batch ... 311.66 (62.51%) Maximum spatial batch extension ... 14.39, 20.72, 13.91 au Average spatial batch extension ... 0.19, 0.20, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 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) ... 56980 ( 0.0 sec) # of grid points (after weights+screening) ... 50429 ( 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 ... 50429 Total number of batches ... 839 Average number of points per batch ... 60 Average number of grid points per atom ... 630 Average number of shells per batch ... 198.02 (38.23%) Average number of basis functions per batch ... 490.94 (39.09%) Average number of large shells per batch ... 119.91 (60.55%) Average number of large basis fcns per batch ... 305.57 (62.24%) Maximum spatial batch extension ... 15.42, 22.67, 18.44 au Average spatial batch extension ... 0.18, 0.18, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 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) ... 117436 ( 0.0 sec) # of grid points (after weights+screening) ... 102650 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 102650 Total number of batches ... 1642 Average number of points per batch ... 62 Average number of grid points per atom ... 1283 Average number of shells per batch ... 188.23 (36.34%) Average number of basis functions per batch ... 465.00 (37.02%) Average number of large shells per batch ... 114.62 (60.90%) Average number of large basis fcns per batch ... 290.84 (62.55%) Maximum spatial batch extension ... 15.03, 24.28, 15.48 au Average spatial batch extension ... 0.15, 0.15, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) Time for X-Grid setup = 2.943 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.) Radius for F used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 3088 GEPOL Volume ... 6489.3179 GEPOL Surface-area ... 2718.0087 Calculating surface distance matrix ... done! ( 0.2s) Performing Cholesky decomposition & store ... done! ( 0.6s) Overall time for CPCM initialization ... 1.1s -------------- 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 -4925.66366106 -4925.6636610614 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) ... 500124 ( 0.0 sec) # of grid points (after weights+screening) ... 423451 ( 0.9 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.9 sec Reduced shell lists constructed in 2.7 sec Total number of grid points ... 423451 Total number of batches ... 6658 Average number of points per batch ... 63 Average number of grid points per atom ... 5293 Average number of shells per batch ... 171.34 (33.08%) Average number of basis functions per batch ... 419.84 (33.43%) Average number of large shells per batch ... 102.94 (60.08%) Average number of large basis fcns per batch ... 258.11 (61.48%) Maximum spatial batch extension ... 13.01, 15.47, 13.67 au Average spatial batch extension ... 0.10, 0.10, 0.10 au Final grid set up in 3.8 sec Final integration ... done ( 2.6 sec) Change in XC energy ... -0.001404984 Integrated number of electrons ... 576.000155082 Previous integrated no of electrons ... 576.012820969 Old exchange energy = -65.180029421 Eh New exchange energy = -65.182059134 Eh Exchange energy change after final integration = -0.002029713 Eh Total energy after final integration = -4925.667095759 Eh Final COS-X integration done in = 38.959 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4925.66709576 Eh -134034.21584 eV Components: Nuclear Repulsion : 15183.49977019 Eh 413164.03360 eV Electronic Energy : -20109.16686595 Eh -547198.24944 eV One Electron Energy: -37066.93255066 Eh -1008642.51310 eV Two Electron Energy: 16957.76568471 Eh 461444.26365 eV CPCM Dielectric : -0.07594662 Eh -2.06661 eV Virial components: Potential Energy : -9763.93090747 Eh -265690.06741 eV Kinetic Energy : 4838.26381171 Eh 131655.85157 eV Virial Ratio : 2.01806501 DFT components: N(Alpha) : 288.000077540953 electrons N(Beta) : 288.000077540953 electrons N(Total) : 576.000155081907 electrons E(X) : -489.107698949546 Eh E(C) : -24.804885119431 Eh E(XC) : -513.912584068977 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.01005399 Charge-correction : 0.00091568 Eh 0.02492 eV Free-energy (cav+disp) : 0.01030925 Eh 0.28053 eV Corrected G(solv) : -4925.65587082 Eh -134033.91040 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7826e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7218e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 9.6600e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4956e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (045_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (045_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (045_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 : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -24.550180 -668.0444 1 1.0000 -24.549800 -668.0340 2 1.0000 -24.549000 -668.0122 3 1.0000 -24.548503 -667.9987 4 1.0000 -24.542260 -667.8289 5 1.0000 -24.541743 -667.8148 6 1.0000 -24.541699 -667.8136 7 1.0000 -24.541352 -667.8041 8 1.0000 -24.530090 -667.4977 9 1.0000 -24.529968 -667.4944 10 1.0000 -24.529945 -667.4937 11 1.0000 -24.529760 -667.4887 12 1.0000 -24.529751 -667.4885 13 1.0000 -24.529692 -667.4869 14 1.0000 -24.529593 -667.4842 15 1.0000 -24.529461 -667.4806 16 1.0000 -24.529403 -667.4790 17 1.0000 -24.528870 -667.4645 18 1.0000 -24.528674 -667.4592 19 1.0000 -24.528642 -667.4583 20 1.0000 -24.525506 -667.3730 21 1.0000 -24.525468 -667.3719 22 1.0000 -24.525374 -667.3694 23 1.0000 -24.525251 -667.3660 24 1.0000 -24.525236 -667.3656 25 1.0000 -24.525111 -667.3622 26 1.0000 -24.524705 -667.3512 27 1.0000 -24.524656 -667.3498 28 1.0000 -19.060929 -518.6743 29 1.0000 -19.009343 -517.2705 30 1.0000 -14.264147 -388.1472 31 1.0000 -14.257733 -387.9726 32 1.0000 -14.239797 -387.4846 33 1.0000 -14.239432 -387.4746 34 1.0000 -10.186282 -277.1828 35 1.0000 -10.185370 -277.1580 36 1.0000 -10.184735 -277.1407 37 1.0000 -10.183609 -277.1101 38 1.0000 -10.175859 -276.8992 39 1.0000 -10.175452 -276.8881 40 1.0000 -10.174835 -276.8713 41 1.0000 -10.174826 -276.8711 42 1.0000 -10.174717 -276.8681 43 1.0000 -10.174525 -276.8629 44 1.0000 -10.174455 -276.8610 45 1.0000 -10.174062 -276.8503 46 1.0000 -10.174054 -276.8501 47 1.0000 -10.173858 -276.8447 48 1.0000 -10.173724 -276.8411 49 1.0000 -10.173719 -276.8410 50 1.0000 -10.173692 -276.8402 51 1.0000 -10.173657 -276.8393 52 1.0000 -10.172690 -276.8130 53 1.0000 -10.172599 -276.8105 54 1.0000 -10.168084 -276.6876 55 1.0000 -10.168013 -276.6857 56 1.0000 -10.167845 -276.6811 57 1.0000 -10.167778 -276.6793 58 1.0000 -10.167664 -276.6762 59 1.0000 -10.167572 -276.6737 60 1.0000 -10.166959 -276.6570 61 1.0000 -10.166888 -276.6551 62 1.0000 -10.155110 -276.3346 63 1.0000 -10.154801 -276.3262 64 1.0000 -10.154480 -276.3174 65 1.0000 -10.153885 -276.3013 66 1.0000 -10.150928 -276.2208 67 1.0000 -10.150498 -276.2091 68 1.0000 -10.150398 -276.2064 69 1.0000 -10.150217 -276.2015 70 1.0000 -10.138289 -275.8769 71 1.0000 -10.137800 -275.8636 72 1.0000 -10.137280 -275.8494 73 1.0000 -10.136927 -275.8398 74 1.0000 -10.112391 -275.1722 75 1.0000 -10.112015 -275.1619 76 1.0000 -10.111745 -275.1546 77 1.0000 -10.110106 -275.1100 78 1.0000 -3.150810 -85.7379 79 1.0000 -2.037258 -55.4366 80 1.0000 -1.994086 -54.2618 81 1.0000 -1.991939 -54.2034 82 1.0000 -1.250205 -34.0198 83 1.0000 -1.248812 -33.9819 84 1.0000 -1.240861 -33.7655 85 1.0000 -1.240322 -33.7509 86 1.0000 -1.239509 -33.7288 87 1.0000 -1.238013 -33.6881 88 1.0000 -1.233188 -33.5567 89 1.0000 -1.233042 -33.5528 90 1.0000 -1.232881 -33.5484 91 1.0000 -1.232068 -33.5263 92 1.0000 -1.229977 -33.4694 93 1.0000 -1.229488 -33.4561 94 1.0000 -1.227095 -33.3910 95 1.0000 -1.226720 -33.3808 96 1.0000 -1.226538 -33.3758 97 1.0000 -1.225574 -33.3496 98 1.0000 -1.222141 -33.2562 99 1.0000 -1.221861 -33.2485 100 1.0000 -1.221666 -33.2432 101 1.0000 -1.220680 -33.2164 102 1.0000 -1.211979 -32.9796 103 1.0000 -1.211732 -32.9729 104 1.0000 -1.211627 -32.9700 105 1.0000 -1.210844 -32.9487 106 1.0000 -1.207492 -32.8575 107 1.0000 -1.207272 -32.8516 108 1.0000 -1.207128 -32.8476 109 1.0000 -1.206357 -32.8267 110 1.0000 -1.019761 -27.7491 111 1.0000 -1.010261 -27.4906 112 1.0000 -1.006878 -27.3985 113 1.0000 -1.003280 -27.3006 114 1.0000 -0.998926 -27.1822 115 1.0000 -0.969675 -26.3862 116 1.0000 -0.893619 -24.3166 117 1.0000 -0.889196 -24.1962 118 1.0000 -0.889034 -24.1918 119 1.0000 -0.887023 -24.1371 120 1.0000 -0.859760 -23.3953 121 1.0000 -0.843426 -22.9508 122 1.0000 -0.843182 -22.9441 123 1.0000 -0.822451 -22.3800 124 1.0000 -0.811622 -22.0854 125 1.0000 -0.806758 -21.9530 126 1.0000 -0.800539 -21.7838 127 1.0000 -0.797867 -21.7111 128 1.0000 -0.769722 -20.9452 129 1.0000 -0.766400 -20.8548 130 1.0000 -0.765294 -20.8247 131 1.0000 -0.762165 -20.7396 132 1.0000 -0.760238 -20.6871 133 1.0000 -0.759970 -20.6798 134 1.0000 -0.759678 -20.6719 135 1.0000 -0.759097 -20.6561 136 1.0000 -0.742298 -20.1989 137 1.0000 -0.708662 -19.2837 138 1.0000 -0.708572 -19.2812 139 1.0000 -0.677149 -18.4261 140 1.0000 -0.664156 -18.0726 141 1.0000 -0.662046 -18.0152 142 1.0000 -0.661464 -17.9993 143 1.0000 -0.656854 -17.8739 144 1.0000 -0.655235 -17.8298 145 1.0000 -0.655044 -17.8246 146 1.0000 -0.654455 -17.8086 147 1.0000 -0.652314 -17.7504 148 1.0000 -0.652094 -17.7444 149 1.0000 -0.636427 -17.3180 150 1.0000 -0.635215 -17.2851 151 1.0000 -0.630281 -17.1508 152 1.0000 -0.621070 -16.9002 153 1.0000 -0.614976 -16.7344 154 1.0000 -0.614173 -16.7125 155 1.0000 -0.611491 -16.6395 156 1.0000 -0.607543 -16.5321 157 1.0000 -0.599562 -16.3149 158 1.0000 -0.599362 -16.3095 159 1.0000 -0.596904 -16.2426 160 1.0000 -0.594795 -16.1852 161 1.0000 -0.594224 -16.1697 162 1.0000 -0.594177 -16.1684 163 1.0000 -0.592987 -16.1360 164 1.0000 -0.591846 -16.1049 165 1.0000 -0.584605 -15.9079 166 1.0000 -0.584476 -15.9044 167 1.0000 -0.576546 -15.6886 168 1.0000 -0.572615 -15.5817 169 1.0000 -0.568549 -15.4710 170 1.0000 -0.567243 -15.4355 171 1.0000 -0.565714 -15.3939 172 1.0000 -0.564580 -15.3630 173 1.0000 -0.556264 -15.1367 174 1.0000 -0.555558 -15.1175 175 1.0000 -0.549321 -14.9478 176 1.0000 -0.549198 -14.9444 177 1.0000 -0.548993 -14.9389 178 1.0000 -0.548729 -14.9317 179 1.0000 -0.548265 -14.9191 180 1.0000 -0.546769 -14.8783 181 1.0000 -0.543541 -14.7905 182 1.0000 -0.541453 -14.7337 183 1.0000 -0.541052 -14.7228 184 1.0000 -0.540110 -14.6972 185 1.0000 -0.536556 -14.6004 186 1.0000 -0.533834 -14.5264 187 1.0000 -0.532356 -14.4862 188 1.0000 -0.530103 -14.4248 189 1.0000 -0.525134 -14.2896 190 1.0000 -0.524900 -14.2832 191 1.0000 -0.523505 -14.2453 192 1.0000 -0.522386 -14.2148 193 1.0000 -0.521155 -14.1813 194 1.0000 -0.520694 -14.1688 195 1.0000 -0.519033 -14.1236 196 1.0000 -0.518629 -14.1126 197 1.0000 -0.515395 -14.0246 198 1.0000 -0.506705 -13.7881 199 1.0000 -0.502212 -13.6659 200 1.0000 -0.501553 -13.6480 201 1.0000 -0.500968 -13.6320 202 1.0000 -0.498997 -13.5784 203 1.0000 -0.497648 -13.5417 204 1.0000 -0.496511 -13.5108 205 1.0000 -0.494734 -13.4624 206 1.0000 -0.493219 -13.4212 207 1.0000 -0.492995 -13.4151 208 1.0000 -0.490165 -13.3381 209 1.0000 -0.487947 -13.2777 210 1.0000 -0.487586 -13.2679 211 1.0000 -0.485352 -13.2071 212 1.0000 -0.484246 -13.1770 213 1.0000 -0.484029 -13.1711 214 1.0000 -0.482145 -13.1198 215 1.0000 -0.479402 -13.0452 216 1.0000 -0.478449 -13.0193 217 1.0000 -0.477778 -13.0010 218 1.0000 -0.469882 -12.7861 219 1.0000 -0.469196 -12.7675 220 1.0000 -0.464673 -12.6444 221 1.0000 -0.464523 -12.6403 222 1.0000 -0.464065 -12.6279 223 1.0000 -0.463276 -12.6064 224 1.0000 -0.459793 -12.5116 225 1.0000 -0.459080 -12.4922 226 1.0000 -0.458863 -12.4863 227 1.0000 -0.458513 -12.4768 228 1.0000 -0.458114 -12.4659 229 1.0000 -0.456920 -12.4334 230 1.0000 -0.453410 -12.3379 231 1.0000 -0.449651 -12.2356 232 1.0000 -0.446665 -12.1544 233 1.0000 -0.441756 -12.0208 234 1.0000 -0.440460 -11.9855 235 1.0000 -0.439450 -11.9581 236 1.0000 -0.438992 -11.9456 237 1.0000 -0.438896 -11.9430 238 1.0000 -0.438272 -11.9260 239 1.0000 -0.437193 -11.8966 240 1.0000 -0.434248 -11.8165 241 1.0000 -0.433583 -11.7984 242 1.0000 -0.433160 -11.7869 243 1.0000 -0.432831 -11.7779 244 1.0000 -0.432238 -11.7618 245 1.0000 -0.428514 -11.6605 246 1.0000 -0.425106 -11.5677 247 1.0000 -0.424571 -11.5532 248 1.0000 -0.411167 -11.1884 249 1.0000 -0.411000 -11.1839 250 1.0000 -0.410705 -11.1759 251 1.0000 -0.409920 -11.1545 252 1.0000 -0.399172 -10.8620 253 1.0000 -0.394825 -10.7437 254 1.0000 -0.394459 -10.7338 255 1.0000 -0.392982 -10.6936 256 1.0000 -0.389405 -10.5962 257 1.0000 -0.385917 -10.5013 258 1.0000 -0.380790 -10.3618 259 1.0000 -0.379358 -10.3229 260 1.0000 -0.377866 -10.2823 261 1.0000 -0.377430 -10.2704 262 1.0000 -0.377118 -10.2619 263 1.0000 -0.376561 -10.2467 264 1.0000 -0.369044 -10.0422 265 1.0000 -0.354996 -9.6599 266 1.0000 -0.349079 -9.4989 267 1.0000 -0.348935 -9.4950 268 1.0000 -0.346761 -9.4358 269 1.0000 -0.345143 -9.3918 270 1.0000 -0.339324 -9.2335 271 1.0000 -0.334714 -9.1080 272 1.0000 -0.329091 -8.9550 273 1.0000 -0.328645 -8.9429 274 1.0000 -0.292927 -7.9710 275 1.0000 -0.283363 -7.7107 276 1.0000 -0.275680 -7.5016 277 1.0000 -0.273772 -7.4497 278 1.0000 -0.272252 -7.4084 279 1.0000 -0.269063 -7.3216 280 1.0000 -0.268717 -7.3121 281 1.0000 -0.268199 -7.2981 282 1.0000 -0.257339 -7.0026 283 1.0000 -0.257033 -6.9942 284 1.0000 -0.256902 -6.9907 285 1.0000 -0.256102 -6.9689 286 1.0000 -0.254633 -6.9289 287 1.0000 -0.248681 -6.7670 288 0.0000 -0.210140 -5.7182 289 0.0000 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0.0000 4.644908 126.3944 1203 0.0000 4.656736 126.7162 1204 0.0000 4.682502 127.4173 1205 0.0000 4.706928 128.0820 1206 0.0000 4.759694 129.5179 1207 0.0000 4.764124 129.6384 1208 0.0000 4.776523 129.9758 1209 0.0000 4.782925 130.1500 1210 0.0000 4.790395 130.3533 1211 0.0000 4.796505 130.5195 1212 0.0000 5.003514 136.1525 1213 0.0000 5.014377 136.4481 1214 0.0000 5.036559 137.0517 1215 0.0000 5.056910 137.6055 1216 0.0000 5.062958 137.7701 1217 0.0000 5.077657 138.1701 1218 0.0000 5.102394 138.8432 1219 0.0000 5.107410 138.9797 1220 0.0000 5.144978 140.0020 1221 0.0000 5.165220 140.5528 1222 0.0000 5.205211 141.6410 1223 0.0000 5.223034 142.1260 1224 0.0000 5.237860 142.5294 1225 0.0000 5.286610 143.8560 1226 0.0000 5.305222 144.3624 1227 0.0000 5.314953 144.6272 1228 0.0000 5.332206 145.0967 1229 0.0000 5.388990 146.6419 1230 0.0000 5.426168 147.6535 1231 0.0000 5.451685 148.3479 1232 0.0000 5.490048 149.3918 1233 0.0000 5.648439 153.7018 1234 0.0000 5.697544 155.0380 1235 0.0000 5.754443 156.5864 1236 0.0000 6.121308 166.5693 1237 0.0000 6.212701 169.0562 1238 0.0000 6.263982 170.4516 1239 0.0000 6.280929 170.9128 1240 0.0000 6.371072 173.3657 1241 0.0000 6.445800 175.3991 1242 0.0000 6.527341 177.6180 1243 0.0000 6.654124 181.0679 1244 0.0000 6.661250 181.2618 1245 0.0000 6.877641 187.1501 1246 0.0000 7.078943 192.6278 1247 0.0000 7.383005 200.9018 1248 0.0000 28.971918 788.3660 1249 0.0000 31.784665 864.9047 1250 0.0000 31.887610 867.7060 1251 0.0000 31.893595 867.8688 1252 0.0000 31.940756 869.1522 1253 0.0000 43.574072 1185.7108 1254 0.0000 43.730099 1189.9565 1255 0.0000 95.007318 2585.2806 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: -0.097083 0.000000 1 O : -0.357557 0.000000 2 H : 0.383472 0.000000 3 N : -0.297278 0.000000 4 N : -0.216287 0.000000 5 N : -0.223547 0.000000 6 N : -0.264734 0.000000 7 O : -0.176595 0.000000 8 C : 0.232191 0.000000 9 C : 0.232595 0.000000 10 C : 0.013499 0.000000 11 C : 0.223211 0.000000 12 C : 0.207754 0.000000 13 C : 0.040758 0.000000 14 C : 0.218861 0.000000 15 C : 0.214612 0.000000 16 C : 0.035937 0.000000 17 C : 0.206971 0.000000 18 C : 0.201955 0.000000 19 C : 0.033983 0.000000 20 C : 0.204295 0.000000 21 C : 0.214573 0.000000 22 C : 0.211066 0.000000 23 C : 0.205820 0.000000 24 C : 0.209297 0.000000 25 C : 0.207147 0.000000 26 C : 0.205494 0.000000 27 C : 0.212864 0.000000 28 F : -0.133110 0.000000 29 F : -0.132742 0.000000 30 F : -0.131698 0.000000 31 F : -0.132517 0.000000 32 F : -0.117985 0.000000 33 F : -0.119253 0.000000 34 F : -0.121494 0.000000 35 F : -0.120018 0.000000 36 C : -0.361584 0.000000 37 C : 0.276759 0.000000 38 C : 0.173897 0.000000 39 C : 0.163082 0.000000 40 C : 0.170588 0.000000 41 C : 0.273722 0.000000 42 C : -0.352626 0.000000 43 C : 0.271676 0.000000 44 C : 0.274075 0.000000 45 C : 0.173144 0.000000 46 C : 0.164745 0.000000 47 C : 0.172405 0.000000 48 C : -0.352452 0.000000 49 C : 0.275349 0.000000 50 C : 0.173940 0.000000 51 C : 0.163869 0.000000 52 C : 0.171038 0.000000 53 C : 0.268557 0.000000 54 C : -0.374481 0.000000 55 C : 0.281968 0.000000 56 C : 0.170349 0.000000 57 C : 0.159465 0.000000 58 C : 0.170262 0.000000 59 C : 0.281862 0.000000 60 F : -0.156523 0.000000 61 F : -0.149149 0.000000 62 F : -0.153524 0.000000 63 F : -0.155874 0.000000 64 F : -0.153761 0.000000 65 F : -0.155549 0.000000 66 F : -0.153226 0.000000 67 F : -0.147534 0.000000 68 F : -0.153388 0.000000 69 F : -0.155578 0.000000 70 F : -0.155194 0.000000 71 F : -0.153135 0.000000 72 F : -0.147528 0.000000 73 F : -0.153265 0.000000 74 F : -0.155436 0.000000 75 F : -0.155592 0.000000 76 F : -0.147778 0.000000 77 F : -0.153166 0.000000 78 F : -0.155621 0.000000 79 F : -0.153244 0.000000 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.788131 s : 2.788131 pz : 2.209746 p : 7.044557 px : 2.439873 py : 2.394938 dz2 : 0.961072 d : 6.103505 dxz : 1.103899 dyz : 1.071409 dx2y2 : 0.988999 dxy : 1.978126 f0 : 0.041895 f : 0.155439 f+1 : 0.034661 f-1 : 0.037203 f+2 : 0.010648 f-2 : 0.001382 f+3 : 0.014810 f-3 : 0.014840 g0 : 0.001669 g : 0.005452 g+1 : 0.001300 g-1 : 0.001256 g+2 : 0.000274 g-2 : 0.000181 g+3 : 0.000101 g-3 : 0.000099 g+4 : 0.000422 g-4 : 0.000149 1 O s : 3.770372 s : 3.770372 pz : 1.458205 p : 4.566303 px : 1.505902 py : 1.602196 dz2 : 0.004584 d : 0.019414 dxz : 0.005971 dyz : 0.003797 dx2y2 : 0.002139 dxy : 0.002923 f0 : 0.000396 f : 0.001469 f+1 : 0.000206 f-1 : 0.000213 f+2 : 0.000180 f-2 : 0.000277 f+3 : 0.000031 f-3 : 0.000167 2 H s : 0.569833 s : 0.569833 pz : 0.015432 p : 0.046695 px : 0.017205 py : 0.014059 3 N s : 3.603241 s : 3.603241 pz : 1.426181 p : 3.617316 px : 1.070878 py : 1.120257 dz2 : 0.005629 d : 0.072168 dxz : 0.014129 dyz : 0.015985 dx2y2 : 0.017796 dxy : 0.018628 f0 : 0.000969 f : 0.004553 f+1 : 0.000609 f-1 : 0.000597 f+2 : 0.000152 f-2 : 0.000656 f+3 : 0.000622 f-3 : 0.000949 4 N s : 3.540249 s : 3.540249 pz : 1.400258 p : 3.595604 px : 1.103606 py : 1.091740 dz2 : 0.005769 d : 0.075850 dxz : 0.015904 dyz : 0.012973 dx2y2 : 0.018753 dxy : 0.022451 f0 : 0.000992 f : 0.004584 f+1 : 0.000591 f-1 : 0.000609 f+2 : 0.000136 f-2 : 0.000633 f+3 : 0.001004 f-3 : 0.000618 5 N s : 3.533571 s : 3.533571 pz : 1.392901 p : 3.608698 px : 1.087247 py : 1.128549 dz2 : 0.005900 d : 0.076699 dxz : 0.012643 dyz : 0.016034 dx2y2 : 0.018707 dxy : 0.023415 f0 : 0.000973 f : 0.004579 f+1 : 0.000617 f-1 : 0.000582 f+2 : 0.000156 f-2 : 0.000626 f+3 : 0.000614 f-3 : 0.001011 6 N s : 3.581640 s : 3.581640 pz : 1.415641 p : 3.606327 px : 1.097220 py : 1.093466 dz2 : 0.005649 d : 0.072201 dxz : 0.015843 dyz : 0.013738 dx2y2 : 0.018019 dxy : 0.018952 f0 : 0.000989 f : 0.004566 f+1 : 0.000605 f-1 : 0.000610 f+2 : 0.000142 f-2 : 0.000646 f+3 : 0.000954 f-3 : 0.000620 7 O s : 3.920928 s : 3.920928 pz : 1.401927 p : 4.222511 px : 1.433410 py : 1.387174 dz2 : 0.009802 d : 0.031053 dxz : 0.009308 dyz : 0.009546 dx2y2 : 0.001194 dxy : 0.001203 f0 : 0.000802 f : 0.002102 f+1 : 0.000542 f-1 : 0.000541 f+2 : 0.000090 f-2 : 0.000116 f+3 : 0.000005 f-3 : 0.000006 8 C s : 3.002210 s : 3.002210 pz : 1.000936 p : 2.704178 px : 0.843803 py : 0.859439 dz2 : 0.004305 d : 0.061421 dxz : 0.009373 dyz : 0.011069 dx2y2 : 0.017724 dxy : 0.018950 9 C s : 3.004846 s : 3.004846 pz : 0.995379 p : 2.700501 px : 0.842903 py : 0.862219 dz2 : 0.004425 d : 0.062058 dxz : 0.009538 dyz : 0.011175 dx2y2 : 0.017852 dxy : 0.019068 10 C s : 3.162645 s : 3.162645 pz : 0.976600 p : 2.781570 px : 0.899915 py : 0.905055 dz2 : 0.003301 d : 0.042285 dxz : 0.006352 dyz : 0.006302 dx2y2 : 0.014593 dxy : 0.011738 11 C s : 3.007721 s : 3.007721 pz : 1.000647 p : 2.707804 px : 0.860690 py : 0.846466 dz2 : 0.004372 d : 0.061265 dxz : 0.011161 dyz : 0.009213 dx2y2 : 0.017783 dxy : 0.018736 12 C s : 3.016947 s : 3.016947 pz : 0.994498 p : 2.713131 px : 0.865792 py : 0.852841 dz2 : 0.004514 d : 0.062167 dxz : 0.011187 dyz : 0.009579 dx2y2 : 0.017763 dxy : 0.019124 13 C s : 3.132198 s : 3.132198 pz : 0.973268 p : 2.784507 px : 0.912019 py : 0.899220 dz2 : 0.003376 d : 0.042537 dxz : 0.006441 dyz : 0.006663 dx2y2 : 0.014373 dxy : 0.011684 14 C s : 3.019770 s : 3.019770 pz : 1.019362 p : 2.701897 px : 0.832308 py : 0.850227 dz2 : 0.004835 d : 0.059472 dxz : 0.008555 dyz : 0.011171 dx2y2 : 0.016675 dxy : 0.018236 15 C s : 3.022811 s : 3.022811 pz : 1.011606 p : 2.702352 px : 0.839110 py : 0.851636 dz2 : 0.004949 d : 0.060225 dxz : 0.008885 dyz : 0.011161 dx2y2 : 0.016535 dxy : 0.018695 16 C s : 3.129287 s : 3.129287 pz : 0.977931 p : 2.791883 px : 0.904795 py : 0.909157 dz2 : 0.003505 d : 0.042893 dxz : 0.006613 dyz : 0.006718 dx2y2 : 0.014509 dxy : 0.011548 17 C s : 3.026935 s : 3.026935 pz : 1.007341 p : 2.705155 px : 0.854613 py : 0.843201 dz2 : 0.004825 d : 0.060939 dxz : 0.011311 dyz : 0.009041 dx2y2 : 0.016867 dxy : 0.018894 18 C s : 3.024944 s : 3.024944 pz : 1.011513 p : 2.713181 px : 0.853822 py : 0.847846 dz2 : 0.004733 d : 0.059920 dxz : 0.011095 dyz : 0.008755 dx2y2 : 0.016949 dxy : 0.018388 19 C s : 3.139619 s : 3.139619 pz : 0.975454 p : 2.783895 px : 0.897594 py : 0.910847 dz2 : 0.003394 d : 0.042503 dxz : 0.006633 dyz : 0.006456 dx2y2 : 0.014329 dxy : 0.011691 20 C s : 3.076577 s : 3.076577 pz : 1.046137 p : 2.629983 px : 0.756924 py : 0.826923 dz2 : 0.007007 d : 0.089144 dxz : 0.014314 dyz : 0.013587 dx2y2 : 0.029367 dxy : 0.024869 21 C s : 3.073722 s : 3.073722 pz : 1.044485 p : 2.622553 px : 0.750035 py : 0.828033 dz2 : 0.006863 d : 0.089152 dxz : 0.014367 dyz : 0.013364 dx2y2 : 0.029530 dxy : 0.025028 22 C s : 3.075325 s : 3.075325 pz : 1.041375 p : 2.624261 px : 0.826776 py : 0.756110 dz2 : 0.006920 d : 0.089349 dxz : 0.013563 dyz : 0.014279 dx2y2 : 0.029547 dxy : 0.025040 23 C s : 3.075642 s : 3.075642 pz : 1.045547 p : 2.629325 px : 0.827733 py : 0.756046 dz2 : 0.006993 d : 0.089213 dxz : 0.013472 dyz : 0.014454 dx2y2 : 0.029389 dxy : 0.024905 24 C s : 3.078354 s : 3.078354 pz : 1.008811 p : 2.621234 px : 0.779604 py : 0.832820 dz2 : 0.007802 d : 0.091115 dxz : 0.015117 dyz : 0.014152 dx2y2 : 0.029261 dxy : 0.024782 25 C s : 3.079461 s : 3.079461 pz : 1.014846 p : 2.622402 px : 0.773025 py : 0.834531 dz2 : 0.007623 d : 0.090989 dxz : 0.015226 dyz : 0.013770 dx2y2 : 0.029424 dxy : 0.024946 26 C s : 3.079569 s : 3.079569 pz : 1.017396 p : 2.624295 px : 0.833687 py : 0.773212 dz2 : 0.007651 d : 0.090643 dxz : 0.013730 dyz : 0.015147 dx2y2 : 0.029326 dxy : 0.024788 27 C s : 3.076716 s : 3.076716 pz : 1.015479 p : 2.619625 px : 0.830670 py : 0.773477 dz2 : 0.007470 d : 0.090795 dxz : 0.013897 dyz : 0.014965 dx2y2 : 0.029491 dxy : 0.024973 28 F s : 3.892760 s : 3.892760 pz : 1.869695 p : 5.230817 px : 1.608443 py : 1.752679 dz2 : 0.001217 d : 0.009534 dxz : 0.001730 dyz : 0.000913 dx2y2 : 0.002278 dxy : 0.003396 29 F s : 3.893369 s : 3.893369 pz : 1.872013 p : 5.229838 px : 1.601216 py : 1.756609 dz2 : 0.001212 d : 0.009535 dxz : 0.001721 dyz : 0.000863 dx2y2 : 0.002329 dxy : 0.003409 30 F s : 3.893177 s : 3.893177 pz : 1.869744 p : 5.228966 px : 1.753353 py : 1.605870 dz2 : 0.001215 d : 0.009555 dxz : 0.000894 dyz : 0.001715 dx2y2 : 0.002310 dxy : 0.003421 31 F s : 3.892643 s : 3.892643 pz : 1.869473 p : 5.230333 px : 1.755724 py : 1.605137 dz2 : 0.001216 d : 0.009540 dxz : 0.000898 dyz : 0.001743 dx2y2 : 0.002297 dxy : 0.003387 32 F s : 3.891273 s : 3.891273 pz : 1.847892 p : 5.216923 px : 1.619627 py : 1.749405 dz2 : 0.001258 d : 0.009788 dxz : 0.001844 dyz : 0.001061 dx2y2 : 0.002251 dxy : 0.003374 33 F s : 3.891353 s : 3.891353 pz : 1.853697 p : 5.218132 px : 1.612537 py : 1.751898 dz2 : 0.001248 d : 0.009768 dxz : 0.001825 dyz : 0.001001 dx2y2 : 0.002293 dxy : 0.003400 34 F s : 3.891742 s : 3.891742 pz : 1.852500 p : 5.220016 px : 1.754766 py : 1.612750 dz2 : 0.001249 d : 0.009736 dxz : 0.001002 dyz : 0.001853 dx2y2 : 0.002272 dxy : 0.003360 35 F s : 3.891759 s : 3.891759 pz : 1.855356 p : 5.218504 px : 1.750086 py : 1.613062 dz2 : 0.001242 d : 0.009756 dxz : 0.001004 dyz : 0.001796 dx2y2 : 0.002293 dxy : 0.003420 36 C s : 3.083216 s : 3.083216 pz : 1.071762 p : 3.238935 px : 1.083861 py : 1.083312 dz2 : 0.008427 d : 0.039433 dxz : 0.008950 dyz : 0.009378 dx2y2 : 0.006468 dxy : 0.006210 37 C s : 3.061721 s : 3.061721 pz : 0.791169 p : 2.575889 px : 0.834388 py : 0.950331 dz2 : 0.021510 d : 0.085631 dxz : 0.021742 dyz : 0.015160 dx2y2 : 0.014351 dxy : 0.012869 38 C s : 3.061091 s : 3.061091 pz : 0.780269 p : 2.680789 px : 0.995441 py : 0.905078 dz2 : 0.022014 d : 0.084223 dxz : 0.017646 dyz : 0.020574 dx2y2 : 0.012651 dxy : 0.011339 39 C s : 3.082777 s : 3.082777 pz : 0.970112 p : 2.668341 px : 0.852929 py : 0.845299 dz2 : 0.014451 d : 0.085800 dxz : 0.015863 dyz : 0.016001 dx2y2 : 0.020641 dxy : 0.018843 40 C s : 3.063185 s : 3.063185 pz : 0.810042 p : 2.682017 px : 0.873846 py : 0.998128 dz2 : 0.021086 d : 0.084210 dxz : 0.020596 dyz : 0.016209 dx2y2 : 0.013748 dxy : 0.012571 41 C s : 3.063878 s : 3.063878 pz : 0.767488 p : 2.576727 px : 0.949841 py : 0.859398 dz2 : 0.022920 d : 0.085673 dxz : 0.016539 dyz : 0.021148 dx2y2 : 0.013253 dxy : 0.011813 42 C s : 3.080305 s : 3.080305 pz : 1.072638 p : 3.232814 px : 1.080065 py : 1.080110 dz2 : 0.008430 d : 0.039508 dxz : 0.009028 dyz : 0.008917 dx2y2 : 0.006709 dxy : 0.006425 43 C s : 3.064986 s : 3.064986 pz : 0.781642 p : 2.577653 px : 0.847162 py : 0.948849 dz2 : 0.022053 d : 0.085685 dxz : 0.021037 dyz : 0.015899 dx2y2 : 0.013978 dxy : 0.012718 44 C s : 3.065371 s : 3.065371 pz : 0.797159 p : 2.574881 px : 0.951259 py : 0.826463 dz2 : 0.021272 d : 0.085673 dxz : 0.014851 dyz : 0.021671 dx2y2 : 0.014555 dxy : 0.013323 45 C s : 3.062167 s : 3.062167 pz : 0.796855 p : 2.680421 px : 0.891938 py : 0.991628 dz2 : 0.021426 d : 0.084269 dxz : 0.020237 dyz : 0.017050 dx2y2 : 0.013328 dxy : 0.012227 46 C s : 3.082260 s : 3.082260 pz : 0.973697 p : 2.667153 px : 0.850731 py : 0.842724 dz2 : 0.014330 d : 0.085843 dxz : 0.015355 dyz : 0.016004 dx2y2 : 0.020936 dxy : 0.019218 47 C s : 3.062843 s : 3.062843 pz : 0.815635 p : 2.680483 px : 0.997514 py : 0.867334 dz2 : 0.020897 d : 0.084268 dxz : 0.015931 dyz : 0.020578 dx2y2 : 0.013966 dxy : 0.012895 48 C s : 3.081012 s : 3.081012 pz : 1.070985 p : 3.232034 px : 1.080570 py : 1.080478 dz2 : 0.008406 d : 0.039407 dxz : 0.009199 dyz : 0.008925 dx2y2 : 0.006587 dxy : 0.006289 49 C s : 3.063477 s : 3.063477 pz : 0.794218 p : 2.575574 px : 0.951021 py : 0.830335 dz2 : 0.021385 d : 0.085600 dxz : 0.014905 dyz : 0.021778 dx2y2 : 0.014436 dxy : 0.013095 50 C s : 3.061317 s : 3.061317 pz : 0.787337 p : 2.680549 px : 0.900574 py : 0.992639 dz2 : 0.021743 d : 0.084194 dxz : 0.020321 dyz : 0.017445 dx2y2 : 0.012934 dxy : 0.011751 51 C s : 3.082822 s : 3.082822 pz : 0.972016 p : 2.667502 px : 0.850431 py : 0.845054 dz2 : 0.014397 d : 0.085807 dxz : 0.015500 dyz : 0.016120 dx2y2 : 0.020773 dxy : 0.019017 52 C s : 3.063738 s : 3.063738 pz : 0.812631 p : 2.681027 px : 0.999548 py : 0.868847 dz2 : 0.020987 d : 0.084197 dxz : 0.015997 dyz : 0.020677 dx2y2 : 0.013837 dxy : 0.012700 53 C s : 3.065918 s : 3.065918 pz : 0.776118 p : 2.579810 px : 0.854541 py : 0.949151 dz2 : 0.022525 d : 0.085715 dxz : 0.021046 dyz : 0.016293 dx2y2 : 0.013605 dxy : 0.012245 54 C s : 3.089121 s : 3.089121 pz : 1.059432 p : 3.245893 px : 1.092558 py : 1.093903 dz2 : 0.008181 d : 0.039467 dxz : 0.010185 dyz : 0.010160 dx2y2 : 0.005573 dxy : 0.005368 55 C s : 3.059650 s : 3.059650 pz : 0.740711 p : 2.572699 px : 0.885162 py : 0.946825 dz2 : 0.024228 d : 0.085683 dxz : 0.021477 dyz : 0.017969 dx2y2 : 0.012119 dxy : 0.009890 56 C s : 3.062442 s : 3.062442 pz : 0.743343 p : 2.683102 px : 0.998551 py : 0.941208 dz2 : 0.023318 d : 0.084107 dxz : 0.019267 dyz : 0.021141 dx2y2 : 0.011112 dxy : 0.009269 57 C s : 3.083643 s : 3.083643 pz : 0.955047 p : 2.671215 px : 0.856793 py : 0.859375 dz2 : 0.014439 d : 0.085676 dxz : 0.017107 dyz : 0.016975 dx2y2 : 0.019657 dxy : 0.017498 58 C s : 3.061848 s : 3.061848 pz : 0.751994 p : 2.683713 px : 0.932660 py : 0.999059 dz2 : 0.023102 d : 0.084176 dxz : 0.021118 dyz : 0.018875 dx2y2 : 0.011453 dxy : 0.009629 59 C s : 3.058639 s : 3.058639 pz : 0.732469 p : 2.573860 px : 0.946132 py : 0.895259 dz2 : 0.024602 d : 0.085639 dxz : 0.018264 dyz : 0.021298 dx2y2 : 0.011861 dxy : 0.009613 60 F s : 3.894793 s : 3.894793 pz : 1.585776 p : 5.252691 px : 1.878539 py : 1.788377 dz2 : 0.002872 d : 0.009038 dxz : 0.001866 dyz : 0.003010 dx2y2 : 0.000678 dxy : 0.000612 61 F s : 3.892777 s : 3.892777 pz : 1.909357 p : 5.247090 px : 1.667437 py : 1.670296 dz2 : 0.001202 d : 0.009281 dxz : 0.001050 dyz : 0.001033 dx2y2 : 0.002440 dxy : 0.003557 62 F s : 3.890088 s : 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0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 63 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 64 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 65 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 66 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 67 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 68 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 69 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 70 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 71 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 72 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 73 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 74 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 75 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 76 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 77 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 78 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 79 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: 0.058847 0.000000 1 O : -0.115880 0.000000 2 H : 0.197557 0.000000 3 N : -0.555801 0.000000 4 N : -0.517941 0.000000 5 N : -0.506482 0.000000 6 N : -0.549832 0.000000 7 O : 0.020037 0.000000 8 C : 0.250474 0.000000 9 C : 0.256481 0.000000 10 C : 0.039470 0.000000 11 C : 0.252051 0.000000 12 C : 0.257652 0.000000 13 C : 0.041061 0.000000 14 C : 0.245383 0.000000 15 C : 0.247933 0.000000 16 C : 0.036218 0.000000 17 C : 0.251373 0.000000 18 C : 0.246574 0.000000 19 C : 0.041589 0.000000 20 C : 0.067524 0.000000 21 C : 0.071342 0.000000 22 C : 0.073012 0.000000 23 C : 0.068173 0.000000 24 C : 0.084930 0.000000 25 C : 0.082333 0.000000 26 C : 0.079690 0.000000 27 C : 0.083843 0.000000 28 F : 0.010673 0.000000 29 F : 0.011556 0.000000 30 F : 0.012840 0.000000 31 F : 0.011274 0.000000 32 F : 0.025449 0.000000 33 F : 0.023912 0.000000 34 F : 0.022063 0.000000 35 F : 0.023622 0.000000 36 C : -0.102936 0.000000 37 C : 0.058923 0.000000 38 C : 0.020566 0.000000 39 C : 0.041102 0.000000 40 C : 0.019970 0.000000 41 C : 0.056418 0.000000 42 C : -0.102716 0.000000 43 C : 0.057575 0.000000 44 C : 0.058996 0.000000 45 C : 0.020900 0.000000 46 C : 0.041428 0.000000 47 C : 0.020870 0.000000 48 C : -0.102427 0.000000 49 C : 0.059574 0.000000 50 C : 0.020683 0.000000 51 C : 0.041493 0.000000 52 C : 0.020076 0.000000 53 C : 0.056554 0.000000 54 C : -0.103451 0.000000 55 C : 0.057008 0.000000 56 C : 0.019352 0.000000 57 C : 0.039521 0.000000 58 C : 0.019102 0.000000 59 C : 0.056937 0.000000 60 F : -0.020173 0.000000 61 F : -0.009816 0.000000 62 F : -0.018042 0.000000 63 F : -0.019657 0.000000 64 F : -0.018225 0.000000 65 F : -0.018086 0.000000 66 F : -0.017169 0.000000 67 F : -0.008292 0.000000 68 F : -0.017213 0.000000 69 F : -0.018663 0.000000 70 F : -0.018185 0.000000 71 F : -0.016852 0.000000 72 F : -0.008237 0.000000 73 F : -0.016876 0.000000 74 F : -0.018478 0.000000 75 F : -0.018910 0.000000 76 F : -0.008546 0.000000 77 F : -0.017230 0.000000 78 F : -0.018587 0.000000 79 F : -0.017281 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.212552 s : 2.212552 pz : 2.300198 p : 6.954283 px : 2.325298 py : 2.328788 dz2 : 1.184996 d : 6.415517 dxz : 1.113250 dyz : 1.076613 dx2y2 : 1.118506 dxy : 1.922151 f0 : 0.110919 f : 0.345449 f+1 : 0.070721 f-1 : 0.074289 f+2 : 0.018297 f-2 : 0.002259 f+3 : 0.034300 f-3 : 0.034664 g0 : 0.004535 g : 0.013352 g+1 : 0.003063 g-1 : 0.002654 g+2 : 0.000852 g-2 : 0.000457 g+3 : 0.000186 g-3 : 0.000186 g+4 : 0.000935 g-4 : 0.000484 1 O s : 3.479809 s : 3.479809 pz : 1.472697 p : 4.591011 px : 1.531003 py : 1.587311 dz2 : 0.015250 d : 0.042090 dxz : 0.011915 dyz : 0.007756 dx2y2 : 0.002855 dxy : 0.004314 f0 : 0.001075 f : 0.002970 f+1 : 0.000451 f-1 : 0.000404 f+2 : 0.000260 f-2 : 0.000496 f+3 : 0.000011 f-3 : 0.000273 2 H s : 0.640588 s : 0.640588 pz : 0.047176 p : 0.161855 px : 0.069416 py : 0.045262 3 N s : 3.201474 s : 3.201474 pz : 1.435154 p : 4.057954 px : 1.356329 py : 1.266471 dz2 : 0.021417 d : 0.272415 dxz : 0.028257 dyz : 0.053195 dx2y2 : 0.072403 dxy : 0.097143 f0 : 0.002172 f : 0.023958 f+1 : 0.001773 f-1 : 0.002925 f+2 : 0.000544 f-2 : 0.004327 f+3 : 0.004335 f-3 : 0.007882 4 N s : 3.191848 s : 3.191848 pz : 1.415070 p : 4.021427 px : 1.262464 py : 1.343893 dz2 : 0.022432 d : 0.281297 dxz : 0.051665 dyz : 0.028848 dx2y2 : 0.073500 dxy : 0.104852 f0 : 0.002062 f : 0.023368 f+1 : 0.002784 f-1 : 0.001811 f+2 : 0.000647 f-2 : 0.004221 f+3 : 0.007654 f-3 : 0.004189 5 N s : 3.192139 s : 3.192139 pz : 1.406222 p : 4.007846 px : 1.339485 py : 1.262139 dz2 : 0.022854 d : 0.283385 dxz : 0.029283 dyz : 0.051529 dx2y2 : 0.073423 dxy : 0.106297 f0 : 0.002022 f : 0.023111 f+1 : 0.001810 f-1 : 0.002730 f+2 : 0.000727 f-2 : 0.004160 f+3 : 0.004140 f-3 : 0.007522 6 N s : 3.200673 s : 3.200673 pz : 1.432913 p : 4.053156 px : 1.264626 py : 1.355618 dz2 : 0.021485 d : 0.272042 dxz : 0.052434 dyz : 0.027882 dx2y2 : 0.072474 dxy : 0.097767 f0 : 0.002163 f : 0.023961 f+1 : 0.002942 f-1 : 0.001769 f+2 : 0.000558 f-2 : 0.004330 f+3 : 0.007852 f-3 : 0.004346 7 O s : 3.631854 s : 3.631854 pz : 1.461105 p : 4.263732 px : 1.422330 py : 1.380298 dz2 : 0.039422 d : 0.077391 dxz : 0.017012 dyz : 0.016213 dx2y2 : 0.002094 dxy : 0.002649 f0 : 0.003474 f : 0.006986 f+1 : 0.001541 f-1 : 0.001377 f+2 : 0.000220 f-2 : 0.000342 f+3 : 0.000014 f-3 : 0.000018 8 C s : 2.748529 s : 2.748529 pz : 0.939158 p : 2.854474 px : 0.955875 py : 0.959440 dz2 : 0.009842 d : 0.146523 dxz : 0.018640 dyz : 0.022276 dx2y2 : 0.052014 dxy : 0.043751 9 C s : 2.746729 s : 2.746729 pz : 0.930746 p : 2.848855 px : 0.958715 py : 0.959394 dz2 : 0.010074 d : 0.147935 dxz : 0.019045 dyz : 0.022463 dx2y2 : 0.052422 dxy : 0.043931 10 C s : 2.827019 s : 2.827019 pz : 0.969034 p : 3.023957 px : 1.027834 py : 1.027089 dz2 : 0.008268 d : 0.109554 dxz : 0.012945 dyz : 0.012872 dx2y2 : 0.038759 dxy : 0.036709 11 C s : 2.748517 s : 2.748517 pz : 0.938934 p : 2.853243 px : 0.958378 py : 0.955931 dz2 : 0.009978 d : 0.146190 dxz : 0.022472 dyz : 0.018335 dx2y2 : 0.052111 dxy : 0.043293 12 C s : 2.746464 s : 2.746464 pz : 0.929373 p : 2.847785 px : 0.960229 py : 0.958183 dz2 : 0.010185 d : 0.148099 dxz : 0.022521 dyz : 0.019205 dx2y2 : 0.052208 dxy : 0.043980 13 C s : 2.824147 s : 2.824147 pz : 0.970185 p : 3.024418 px : 1.027191 py : 1.027042 dz2 : 0.008439 d : 0.110373 dxz : 0.013154 dyz : 0.013630 dx2y2 : 0.038655 dxy : 0.036495 14 C s : 2.750927 s : 2.750927 pz : 0.953529 p : 2.860807 px : 0.951548 py : 0.955730 dz2 : 0.010779 d : 0.142883 dxz : 0.017652 dyz : 0.022693 dx2y2 : 0.049033 dxy : 0.042727 15 C s : 2.749084 s : 2.749084 pz : 0.949119 p : 2.858433 px : 0.951290 py : 0.958023 dz2 : 0.010897 d : 0.144549 dxz : 0.018479 dyz : 0.022817 dx2y2 : 0.048739 dxy : 0.043616 16 C s : 2.821116 s : 2.821116 pz : 0.977670 p : 3.031171 px : 1.026514 py : 1.026987 dz2 : 0.008716 d : 0.111495 dxz : 0.013612 dyz : 0.013891 dx2y2 : 0.039177 dxy : 0.036099 17 C s : 2.747830 s : 2.747830 pz : 0.942490 p : 2.854853 px : 0.958513 py : 0.953850 dz2 : 0.010704 d : 0.145944 dxz : 0.023025 dyz : 0.018600 dx2y2 : 0.049746 dxy : 0.043868 18 C s : 2.750353 s : 2.750353 pz : 0.951151 p : 2.859361 px : 0.956350 py : 0.951861 dz2 : 0.010535 d : 0.143712 dxz : 0.022487 dyz : 0.017982 dx2y2 : 0.049811 dxy : 0.042897 19 C s : 2.825019 s : 2.825019 pz : 0.969435 p : 3.023239 px : 1.026955 py : 1.026848 dz2 : 0.008450 d : 0.110153 dxz : 0.013580 dyz : 0.013155 dx2y2 : 0.038449 dxy : 0.036520 20 C s : 2.821679 s : 2.821679 pz : 1.031470 p : 2.906251 px : 0.885508 py : 0.989273 dz2 : 0.015853 d : 0.204546 dxz : 0.027150 dyz : 0.026138 dx2y2 : 0.076165 dxy : 0.059241 21 C s : 2.822532 s : 2.822532 pz : 1.029066 p : 2.901901 px : 0.882652 py : 0.990183 dz2 : 0.015610 d : 0.204225 dxz : 0.027163 dyz : 0.025602 dx2y2 : 0.076256 dxy : 0.059592 22 C s : 2.822623 s : 2.822623 pz : 1.025151 p : 2.899768 px : 0.988447 py : 0.886170 dz2 : 0.015691 d : 0.204597 dxz : 0.025979 dyz : 0.027053 dx2y2 : 0.076400 dxy : 0.059475 23 C s : 2.821450 s : 2.821450 pz : 1.030282 p : 2.905660 px : 0.991070 py : 0.884308 dz2 : 0.015864 d : 0.204717 dxz : 0.025874 dyz : 0.027467 dx2y2 : 0.076096 dxy : 0.059415 24 C s : 2.821345 s : 2.821345 pz : 0.999556 p : 2.885673 px : 0.898448 py : 0.987669 dz2 : 0.017281 d : 0.208052 dxz : 0.029498 dyz : 0.027345 dx2y2 : 0.075228 dxy : 0.058700 25 C s : 2.820089 s : 2.820089 pz : 1.005138 p : 2.889562 px : 0.894277 py : 0.990148 dz2 : 0.017024 d : 0.208016 dxz : 0.029694 dyz : 0.026517 dx2y2 : 0.075422 dxy : 0.059358 26 C s : 2.820325 s : 2.820325 pz : 1.008014 p : 2.892544 px : 0.990980 py : 0.893549 dz2 : 0.017006 d : 0.207441 dxz : 0.026578 dyz : 0.029433 dx2y2 : 0.075450 dxy : 0.058975 27 C s : 2.821686 s : 2.821686 pz : 1.005416 p : 2.887101 px : 0.987430 py : 0.894255 dz2 : 0.016746 d : 0.207369 dxz : 0.026714 dyz : 0.029002 dx2y2 : 0.075747 dxy : 0.059161 28 F s : 3.703691 s : 3.703691 pz : 1.866026 p : 5.270275 px : 1.641954 py : 1.762295 dz2 : 0.002102 d : 0.015361 dxz : 0.002501 dyz : 0.001369 dx2y2 : 0.003530 dxy : 0.005859 29 F s : 3.703931 s : 3.703931 pz : 1.868453 p : 5.269153 px : 1.635225 py : 1.765475 dz2 : 0.002111 d : 0.015360 dxz : 0.002470 dyz : 0.001284 dx2y2 : 0.003620 dxy : 0.005875 30 F s : 3.703593 s : 3.703593 pz : 1.866221 p : 5.268171 px : 1.762539 py : 1.639411 dz2 : 0.002112 d : 0.015396 dxz : 0.001333 dyz : 0.002465 dx2y2 : 0.003583 dxy : 0.005904 31 F s : 3.703593 s : 3.703593 pz : 1.865727 p : 5.269763 px : 1.764986 py : 1.639050 dz2 : 0.002102 d : 0.015370 dxz : 0.001344 dyz : 0.002519 dx2y2 : 0.003567 dxy : 0.005839 32 F s : 3.701108 s : 3.701108 pz : 1.844600 p : 5.257700 px : 1.652812 py : 1.760289 dz2 : 0.002110 d : 0.015743 dxz : 0.002718 dyz : 0.001596 dx2y2 : 0.003472 dxy : 0.005847 33 F s : 3.701360 s : 3.701360 pz : 1.850048 p : 5.259020 px : 1.646241 py : 1.762732 dz2 : 0.002117 d : 0.015707 dxz : 0.002667 dyz : 0.001493 dx2y2 : 0.003543 dxy : 0.005886 34 F s : 3.701654 s : 3.701654 pz : 1.849300 p : 5.260621 px : 1.764952 py : 1.646368 dz2 : 0.002108 d : 0.015662 dxz : 0.001507 dyz : 0.002720 dx2y2 : 0.003517 dxy : 0.005811 35 F s : 3.701557 s : 3.701557 pz : 1.851500 p : 5.259126 px : 1.760618 py : 1.647008 dz2 : 0.002120 d : 0.015695 dxz : 0.001493 dyz : 0.002613 dx2y2 : 0.003539 dxy : 0.005929 36 C s : 2.841307 s : 2.841307 pz : 1.066360 p : 3.155334 px : 1.045248 py : 1.043726 dz2 : 0.023384 d : 0.106295 dxz : 0.024784 dyz : 0.025646 dx2y2 : 0.015215 dxy : 0.017267 37 C s : 2.839126 s : 2.839126 pz : 0.912075 p : 2.902283 px : 0.943030 py : 1.047178 dz2 : 0.050210 d : 0.199668 dxz : 0.050169 dyz : 0.036792 dx2y2 : 0.030751 dxy : 0.031746 38 C s : 2.839660 s : 2.839660 pz : 0.896536 p : 2.943110 px : 1.069757 py : 0.976816 dz2 : 0.050947 d : 0.196664 dxz : 0.042788 dyz : 0.046790 dx2y2 : 0.027372 dxy : 0.028767 39 C s : 2.842774 s : 2.842774 pz : 1.070349 p : 2.917668 px : 0.925837 py : 0.921482 dz2 : 0.034357 d : 0.198455 dxz : 0.039381 dyz : 0.039911 dx2y2 : 0.042366 dxy : 0.042440 40 C s : 2.840065 s : 2.840065 pz : 0.918965 p : 2.943353 px : 0.957727 py : 1.066661 dz2 : 0.049820 d : 0.196611 dxz : 0.047021 dyz : 0.038878 dx2y2 : 0.029351 dxy : 0.031542 41 C s : 2.840121 s : 2.840121 pz : 0.889323 p : 2.903519 px : 1.052725 py : 0.961471 dz2 : 0.052500 d : 0.199942 dxz : 0.040223 dyz : 0.049084 dx2y2 : 0.028698 dxy : 0.029436 42 C s : 2.840659 s : 2.840659 pz : 1.067299 p : 3.155510 px : 1.044264 py : 1.043947 dz2 : 0.022786 d : 0.106548 dxz : 0.024813 dyz : 0.024780 dx2y2 : 0.016249 dxy : 0.017919 43 C s : 2.839450 s : 2.839450 pz : 0.899911 p : 2.903124 px : 0.949288 py : 1.053926 dz2 : 0.050268 d : 0.199850 dxz : 0.048574 dyz : 0.038902 dx2y2 : 0.030514 dxy : 0.031592 44 C s : 2.839190 s : 2.839190 pz : 0.911314 p : 2.902057 px : 1.050184 py : 0.940559 dz2 : 0.048995 d : 0.199757 dxz : 0.036245 dyz : 0.050011 dx2y2 : 0.031750 dxy : 0.032756 45 C s : 2.839777 s : 2.839777 pz : 0.907342 p : 2.942615 px : 0.965469 py : 1.069804 dz2 : 0.049184 d : 0.196707 dxz : 0.045975 dyz : 0.041629 dx2y2 : 0.028992 dxy : 0.030928 46 C s : 2.842731 s : 2.842731 pz : 1.068894 p : 2.917304 px : 0.927380 py : 0.921031 dz2 : 0.033615 d : 0.198537 dxz : 0.038227 dyz : 0.039755 dx2y2 : 0.043630 dxy : 0.043310 47 C s : 2.839732 s : 2.839732 pz : 0.919620 p : 2.942616 px : 1.068773 py : 0.954223 dz2 : 0.048491 d : 0.196783 dxz : 0.038578 dyz : 0.047062 dx2y2 : 0.030386 dxy : 0.032265 48 C s : 2.841307 s : 2.841307 pz : 1.066472 p : 3.154859 px : 1.044120 py : 1.044268 dz2 : 0.023038 d : 0.106261 dxz : 0.025194 dyz : 0.024792 dx2y2 : 0.015712 dxy : 0.017525 49 C s : 2.839425 s : 2.839425 pz : 0.911001 p : 2.901533 px : 1.048123 py : 0.942409 dz2 : 0.049519 d : 0.199468 dxz : 0.036266 dyz : 0.050280 dx2y2 : 0.031236 dxy : 0.032166 50 C s : 2.839806 s : 2.839806 pz : 0.901791 p : 2.942940 px : 0.971429 py : 1.069720 dz2 : 0.050164 d : 0.196571 dxz : 0.046110 dyz : 0.042477 dx2y2 : 0.028003 dxy : 0.029817 51 C s : 2.842930 s : 2.842930 pz : 1.069681 p : 2.917144 px : 0.926613 py : 0.920851 dz2 : 0.034003 d : 0.198433 dxz : 0.038611 dyz : 0.040055 dx2y2 : 0.042945 dxy : 0.042820 52 C s : 2.840073 s : 2.840073 pz : 0.918809 p : 2.943236 px : 1.068319 py : 0.956108 dz2 : 0.049150 d : 0.196614 dxz : 0.038518 dyz : 0.047301 dx2y2 : 0.029876 dxy : 0.031769 53 C s : 2.840154 s : 2.840154 pz : 0.895044 p : 2.903327 px : 0.954836 py : 1.053447 dz2 : 0.051476 d : 0.199965 dxz : 0.048703 dyz : 0.039756 dx2y2 : 0.029537 dxy : 0.030492 54 C s : 2.841212 s : 2.841212 pz : 1.065719 p : 3.155782 px : 1.044740 py : 1.045323 dz2 : 0.025407 d : 0.106457 dxz : 0.027368 dyz : 0.027136 dx2y2 : 0.011690 dxy : 0.014854 55 C s : 2.839531 s : 2.839531 pz : 0.883405 p : 2.903337 px : 0.983677 py : 1.036255 dz2 : 0.058346 d : 0.200124 dxz : 0.049991 dyz : 0.042192 dx2y2 : 0.024575 dxy : 0.025020 56 C s : 2.840092 s : 2.840092 pz : 0.879299 p : 2.944117 px : 1.059292 py : 1.005526 dz2 : 0.057347 d : 0.196438 dxz : 0.044732 dyz : 0.047765 dx2y2 : 0.022502 dxy : 0.024092 57 C s : 2.842896 s : 2.842896 pz : 1.077834 p : 2.919372 px : 0.920152 py : 0.921386 dz2 : 0.036267 d : 0.198211 dxz : 0.042570 dyz : 0.042214 dx2y2 : 0.037876 dxy : 0.039284 58 C s : 2.839945 s : 2.839945 pz : 0.886745 p : 2.944323 px : 1.000305 py : 1.057273 dz2 : 0.057193 d : 0.196630 dxz : 0.047803 dyz : 0.043586 dx2y2 : 0.023148 dxy : 0.024900 59 C s : 2.839385 s : 2.839385 pz : 0.875796 p : 2.903579 px : 1.038798 py : 0.988984 dz2 : 0.058874 d : 0.200099 dxz : 0.043136 dyz : 0.049559 dx2y2 : 0.024116 dxy : 0.024415 60 F s : 3.710516 s : 3.710516 pz : 1.618124 p : 5.295293 px : 1.878447 py : 1.798722 dz2 : 0.004611 d : 0.014364 dxz : 0.002781 dyz : 0.005025 dx2y2 : 0.001022 dxy : 0.000926 61 F s : 3.707812 s : 3.707812 pz : 1.904035 p : 5.287236 px : 1.690367 py : 1.692834 dz2 : 0.002081 d : 0.014769 dxz : 0.001510 dyz : 0.001484 dx2y2 : 0.003541 dxy : 0.006152 62 F s : 3.709186 s : 3.709186 pz : 1.625687 p : 5.294243 px : 1.792467 py : 1.876090 dz2 : 0.004291 d : 0.014613 dxz : 0.005161 dyz : 0.002874 dx2y2 : 0.001206 dxy : 0.001080 63 F s : 3.710360 s : 3.710360 pz : 1.628703 p : 5.294915 px : 1.790603 py : 1.875609 dz2 : 0.004340 d : 0.014381 dxz : 0.005112 dyz : 0.002768 dx2y2 : 0.001131 dxy : 0.001031 64 F s : 3.709342 s : 3.709342 pz : 1.614654 p : 5.294284 px : 1.879134 py : 1.800495 dz2 : 0.004566 d : 0.014600 dxz : 0.002883 dyz : 0.005093 dx2y2 : 0.001092 dxy : 0.000965 65 F s : 3.710590 s : 3.710590 pz : 1.676700 p : 5.293081 px : 1.891703 py : 1.724678 dz2 : 0.003381 d : 0.014415 dxz : 0.001858 dyz : 0.005914 dx2y2 : 0.001894 dxy : 0.001368 66 F s : 3.709209 s : 3.709209 pz : 1.646379 p : 5.293327 px : 1.751531 py : 1.895417 dz2 : 0.003929 d : 0.014633 dxz : 0.005842 dyz : 0.002085 dx2y2 : 0.001609 dxy : 0.001168 67 F s : 3.707643 s : 3.707643 pz : 1.898916 p : 5.285855 px : 1.698610 py : 1.688329 dz2 : 0.002072 d : 0.014795 dxz : 0.001506 dyz : 0.001616 dx2y2 : 0.003446 dxy : 0.006154 68 F s : 3.709166 s : 3.709166 pz : 1.675045 p : 5.293412 px : 1.893027 py : 1.725339 dz2 : 0.003346 d : 0.014636 dxz : 0.001936 dyz : 0.005959 dx2y2 : 0.001976 dxy : 0.001419 69 F s : 3.710251 s : 3.710251 pz : 1.650388 p : 5.293995 px : 1.748789 py : 1.894818 dz2 : 0.003910 d : 0.014416 dxz : 0.005792 dyz : 0.002008 dx2y2 : 0.001558 dxy : 0.001148 70 F s : 3.710401 s : 3.710401 pz : 1.677416 p : 5.293358 px : 1.893024 py : 1.722918 dz2 : 0.003369 d : 0.014426 dxz : 0.001817 dyz : 0.005948 dx2y2 : 0.001922 dxy : 0.001371 71 F s : 3.709016 s : 3.709016 pz : 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0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 55 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 56 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 57 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 58 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 63 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 64 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 65 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 66 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 67 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 68 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 69 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 70 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 71 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 72 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 73 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 74 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 75 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 76 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 77 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 78 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 79 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 ***************************** * 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 16.0971 16.0000 -0.0971 7.0838 7.0838 -0.0000 1 O 8.3576 8.0000 -0.3576 2.2477 2.2477 -0.0000 2 H 0.6165 1.0000 0.3835 0.8671 0.8671 -0.0000 3 N 7.2973 7.0000 -0.2973 3.2328 3.2328 0.0000 4 N 7.2163 7.0000 -0.2163 3.3254 3.3254 -0.0000 5 N 7.2235 7.0000 -0.2235 3.3824 3.3824 -0.0000 6 N 7.2647 7.0000 -0.2647 3.2426 3.2426 -0.0000 7 O 8.1766 8.0000 -0.1766 2.4271 2.4271 -0.0000 8 C 5.7678 6.0000 0.2322 3.8380 3.8380 0.0000 9 C 5.7674 6.0000 0.2326 3.8486 3.8486 -0.0000 10 C 5.9865 6.0000 0.0135 3.7987 3.7987 -0.0000 11 C 5.7768 6.0000 0.2232 3.8382 3.8382 -0.0000 12 C 5.7922 6.0000 0.2078 3.8656 3.8656 -0.0000 13 C 5.9592 6.0000 0.0408 3.7966 3.7966 -0.0000 14 C 5.7811 6.0000 0.2189 3.8445 3.8445 -0.0000 15 C 5.7854 6.0000 0.2146 3.8511 3.8511 -0.0000 16 C 5.9641 6.0000 0.0359 3.8055 3.8055 -0.0000 17 C 5.7930 6.0000 0.2070 3.8457 3.8457 -0.0000 18 C 5.7980 6.0000 0.2020 3.8558 3.8558 -0.0000 19 C 5.9660 6.0000 0.0340 3.8000 3.8000 0.0000 20 C 5.7957 6.0000 0.2043 3.7977 3.7977 -0.0000 21 C 5.7854 6.0000 0.2146 3.7839 3.7839 0.0000 22 C 5.7889 6.0000 0.2111 3.7886 3.7886 -0.0000 23 C 5.7942 6.0000 0.2058 3.7986 3.7986 -0.0000 24 C 5.7907 6.0000 0.2093 3.8053 3.8053 -0.0000 25 C 5.7929 6.0000 0.2071 3.8033 3.8033 -0.0000 26 C 5.7945 6.0000 0.2055 3.8038 3.8038 -0.0000 27 C 5.7871 6.0000 0.2129 3.8014 3.8014 -0.0000 28 F 9.1331 9.0000 -0.1331 1.2695 1.2695 0.0000 29 F 9.1327 9.0000 -0.1327 1.2698 1.2698 -0.0000 30 F 9.1317 9.0000 -0.1317 1.2711 1.2711 0.0000 31 F 9.1325 9.0000 -0.1325 1.2707 1.2707 0.0000 32 F 9.1180 9.0000 -0.1180 1.2898 1.2898 0.0000 33 F 9.1193 9.0000 -0.1193 1.2885 1.2885 -0.0000 34 F 9.1215 9.0000 -0.1215 1.2857 1.2857 0.0000 35 F 9.1200 9.0000 -0.1200 1.2870 1.2870 0.0000 36 C 6.3616 6.0000 -0.3616 3.7928 3.7928 0.0000 37 C 5.7232 6.0000 0.2768 3.8987 3.8987 -0.0000 38 C 5.8261 6.0000 0.1739 3.8001 3.8001 -0.0000 39 C 5.8369 6.0000 0.1631 3.8199 3.8199 -0.0000 40 C 5.8294 6.0000 0.1706 3.7955 3.7955 -0.0000 41 C 5.7263 6.0000 0.2737 3.9031 3.9031 -0.0000 42 C 6.3526 6.0000 -0.3526 3.7847 3.7847 -0.0000 43 C 5.7283 6.0000 0.2717 3.8970 3.8970 0.0000 44 C 5.7259 6.0000 0.2741 3.9001 3.9001 -0.0000 45 C 5.8269 6.0000 0.1731 3.7970 3.7970 0.0000 46 C 5.8353 6.0000 0.1647 3.8179 3.8179 -0.0000 47 C 5.8276 6.0000 0.1724 3.7972 3.7972 -0.0000 48 C 6.3525 6.0000 -0.3525 3.7908 3.7908 -0.0000 49 C 5.7247 6.0000 0.2753 3.8976 3.8976 -0.0000 50 C 5.8261 6.0000 0.1739 3.7994 3.7994 -0.0000 51 C 5.8361 6.0000 0.1639 3.8184 3.8184 -0.0000 52 C 5.8290 6.0000 0.1710 3.7956 3.7956 0.0000 53 C 5.7314 6.0000 0.2686 3.9026 3.9026 -0.0000 54 C 6.3745 6.0000 -0.3745 3.7968 3.7968 0.0000 55 C 5.7180 6.0000 0.2820 3.8989 3.8989 0.0000 56 C 5.8297 6.0000 0.1703 3.7966 3.7966 -0.0000 57 C 5.8405 6.0000 0.1595 3.8196 3.8196 -0.0000 58 C 5.8297 6.0000 0.1703 3.7965 3.7965 -0.0000 59 C 5.7181 6.0000 0.2819 3.8999 3.8999 -0.0000 60 F 9.1565 9.0000 -0.1565 1.2411 1.2411 0.0000 61 F 9.1491 9.0000 -0.1491 1.2381 1.2381 -0.0000 62 F 9.1535 9.0000 -0.1535 1.2328 1.2328 -0.0000 63 F 9.1559 9.0000 -0.1559 1.2416 1.2416 -0.0000 64 F 9.1538 9.0000 -0.1538 1.2325 1.2325 -0.0000 65 F 9.1555 9.0000 -0.1555 1.2415 1.2415 0.0000 66 F 9.1532 9.0000 -0.1532 1.2331 1.2331 0.0000 67 F 9.1475 9.0000 -0.1475 1.2409 1.2409 0.0000 68 F 9.1534 9.0000 -0.1534 1.2330 1.2330 -0.0000 69 F 9.1556 9.0000 -0.1556 1.2418 1.2418 -0.0000 70 F 9.1552 9.0000 -0.1552 1.2424 1.2424 0.0000 71 F 9.1531 9.0000 -0.1531 1.2331 1.2331 -0.0000 72 F 9.1475 9.0000 -0.1475 1.2410 1.2410 0.0000 73 F 9.1533 9.0000 -0.1533 1.2332 1.2332 -0.0000 74 F 9.1554 9.0000 -0.1554 1.2421 1.2421 0.0000 75 F 9.1556 9.0000 -0.1556 1.2419 1.2419 0.0000 76 F 9.1478 9.0000 -0.1478 1.2405 1.2405 -0.0000 77 F 9.1532 9.0000 -0.1532 1.2330 1.2330 0.0000 78 F 9.1556 9.0000 -0.1556 1.2413 1.2413 -0.0000 79 F 9.1532 9.0000 -0.1532 1.2330 1.2330 -0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.2855 B( 0-Ru, 3-N ) : 0.7556 B( 0-Ru, 4-N ) : 0.9329 B( 0-Ru, 5-N ) : 1.0113 B( 0-Ru, 6-N ) : 0.7464 B( 0-Ru, 7-O ) : 2.0571 B( 1-O , 2-H ) : 0.8276 B( 1-O , 7-O ) : 0.2606 B( 3-N , 8-C ) : 1.2001 B( 3-N , 9-C ) : 1.2117 B( 4-N , 17-C ) : 1.1647 B( 4-N , 18-C ) : 1.1527 B( 5-N , 14-C ) : 1.1344 B( 5-N , 15-C ) : 1.1546 B( 6-N , 11-C ) : 1.1940 B( 6-N , 12-C ) : 1.2219 B( 8-C , 10-C ) : 1.2938 B( 8-C , 21-C ) : 1.0630 B( 9-C , 19-C ) : 1.2842 B( 9-C , 20-C ) : 1.0681 B( 10-C , 11-C ) : 1.2955 B( 10-C , 54-C ) : 0.9869 B( 11-C , 22-C ) : 1.0689 B( 12-C , 13-C ) : 1.2793 B( 12-C , 23-C ) : 1.0732 B( 13-C , 14-C ) : 1.3274 B( 13-C , 48-C ) : 0.9787 B( 14-C , 24-C ) : 1.1064 B( 15-C , 16-C ) : 1.3209 B( 15-C , 25-C ) : 1.1047 B( 16-C , 17-C ) : 1.3040 B( 16-C , 42-C ) : 0.9815 B( 17-C , 26-C ) : 1.1019 B( 18-C , 19-C ) : 1.3190 B( 18-C , 27-C ) : 1.1020 B( 19-C , 36-C ) : 0.9820 B( 20-C , 21-C ) : 1.4403 B( 20-C , 28-F ) : 1.1602 B( 21-C , 29-F ) : 1.1582 B( 22-C , 23-C ) : 1.4327 B( 22-C , 30-F ) : 1.1588 B( 23-C , 31-F ) : 1.1617 B( 24-C , 25-C ) : 1.3616 B( 24-C , 32-F ) : 1.1783 B( 25-C , 33-F ) : 1.1794 B( 26-C , 27-C ) : 1.3713 B( 26-C , 34-F ) : 1.1757 B( 27-C , 35-F ) : 1.1755 B( 36-C , 37-C ) : 1.3186 B( 36-C , 41-C ) : 1.3158 B( 37-C , 38-C ) : 1.2747 B( 37-C , 78-F ) : 1.1539 B( 38-C , 39-C ) : 1.2689 B( 38-C , 79-F ) : 1.1551 B( 39-C , 40-C ) : 1.2673 B( 39-C , 76-F ) : 1.1548 B( 40-C , 41-C ) : 1.2724 B( 40-C , 77-F ) : 1.1544 B( 41-C , 75-F ) : 1.1569 B( 42-C , 43-C ) : 1.3148 B( 42-C , 44-C ) : 1.3172 B( 43-C , 47-C ) : 1.2731 B( 43-C , 74-F ) : 1.1571 B( 44-C , 45-C ) : 1.2741 B( 44-C , 70-F ) : 1.1565 B( 45-C , 46-C ) : 1.2671 B( 45-C , 71-F ) : 1.1550 B( 46-C , 47-C ) : 1.2675 B( 46-C , 72-F ) : 1.1559 B( 47-C , 73-F ) : 1.1552 B( 48-C , 49-C ) : 1.3175 B( 48-C , 53-C ) : 1.3159 B( 49-C , 50-C ) : 1.2755 B( 49-C , 65-F ) : 1.1527 B( 50-C , 51-C ) : 1.2676 B( 50-C , 66-F ) : 1.1552 B( 51-C , 52-C ) : 1.2665 B( 51-C , 67-F ) : 1.1554 B( 52-C , 53-C ) : 1.2726 B( 52-C , 68-F ) : 1.1546 B( 53-C , 69-F ) : 1.1562 B( 54-C , 55-C ) : 1.3200 B( 54-C , 57-C ) : 0.1011 B( 54-C , 59-C ) : 1.3189 B( 55-C , 56-C ) : 1.2702 B( 55-C , 63-F ) : 1.1583 B( 56-C , 57-C ) : 1.2703 B( 56-C , 64-F ) : 1.1547 B( 57-C , 58-C ) : 1.2697 B( 57-C , 61-F ) : 1.1511 B( 58-C , 59-C ) : 1.2709 B( 58-C , 62-F ) : 1.1550 B( 59-C , 60-F ) : 1.1594 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 58 sec Total time .... 118.131 sec Sum of individual times .... 111.385 sec ( 94.3%) Fock matrix formation .... 98.323 sec ( 83.2%) Split-RI-J .... 10.107 sec ( 10.3% of F) Chain of spheres X .... 79.415 sec ( 80.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.186 sec ( 4.3% of F) Basis function eval. .... 0.458 sec ( 10.9% of XC) Density eval. .... 1.182 sec ( 28.2% of XC) XC-Functional eval. .... 0.036 sec ( 0.9% of XC) XC-Potential eval. .... 1.412 sec ( 33.7% of XC) Diagonalization .... 0.879 sec ( 0.7%) Density matrix formation .... 0.227 sec ( 0.2%) Population analysis .... 1.649 sec ( 1.4%) Initial guess .... 2.066 sec ( 1.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 1.722 sec ( 1.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.813 sec ( 0.7%) Grid generation .... 7.427 sec ( 6.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4925.667095758957 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 045_Freq_OH+.gbw Electron density file ... 045_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.001617, 0.010859 -0.545158) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -3.77979 2.30963 -5.45222 Nuclear contribution : 3.47810 -1.98333 6.19017 ----------------------------------------- Total Dipole Moment : -0.30169 0.32630 0.73795 ----------------------------------------- Magnitude (a.u.) : 0.86142 Magnitude (Debye) : 2.18956 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000792 0.000785 0.000430 Rotational constants in MHz : 23.743490 23.537225 12.895046 Dipole components along the rotational axes: x,y,z [a.u.] : -0.414454 -0.158270 0.738396 x,y,z [Debye]: -1.053459 -0.402289 1.876855 ************************************************************ * 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 ... 80 Basis set dimensions ... 1256 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 ( 0.3 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.7 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 1283.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 17.0 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 6.5 sec) IBatch 2 (of 2): done ( 264.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 24.3 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 17.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 26.0 sec) Calculating energy weighted overlap derivatives ... done ( 6.1 sec) F(y): ECP integral derivatives ... done ( 94.5 sec) Two electron integral derivatives (RI) ... done ( 652.5 sec) Exchange-correlation integral derivatives ... done ( 403.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 41.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1574.9 sec) XC Response fock operator R(S(x)) ... done ( 226.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.8 sec) Transforming and finalizing RHSs ... done ( 179.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.083263069498 CP-SCF ITERATION 2: 0.027077686407 CP-SCF ITERATION 3: 0.010502366523 CP-SCF ITERATION 4: 0.003015022307 CP-SCF ITERATION 5: 0.000814913512 CP-SCF ITERATION 6: 0.000180432595 CP-SCF ITERATION 7: 0.000048297536 CP-SCF ITERATION 8: 0.000008895439 CP-SCF ITERATION 9: 0.000001392726 CP-SCF ITERATION 10: 0.000000216769 CP-SCF ITERATION 11: 0.000000043782 CP-SCF ITERATION 12: 0.000000009344 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014225912396 CP-SCF ITERATION 2: 0.001421929880 CP-SCF ITERATION 3: 0.000347690884 CP-SCF ITERATION 4: 0.000102771231 CP-SCF ITERATION 5: 0.000029627064 CP-SCF ITERATION 6: 0.000012092257 CP-SCF ITERATION 7: 0.000002254728 CP-SCF ITERATION 8: 0.000000334634 CP-SCF ITERATION 9: 0.000000071281 CP-SCF ITERATION 10: 0.000000013501 CP-SCF ITERATION 11: 0.000000009710 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002058442565 CP-SCF ITERATION 2: 0.000307634714 CP-SCF ITERATION 3: 0.000126073397 CP-SCF ITERATION 4: 0.000018830655 CP-SCF ITERATION 5: 0.000003069211 CP-SCF ITERATION 6: 0.000000903237 CP-SCF ITERATION 7: 0.000000137840 CP-SCF ITERATION 8: 0.000000035663 CP-SCF ITERATION 9: 0.000000008448 ... done ( 16826.3 sec) Forming perturbed density Hessian contributions ... done ( 39.2 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 ( 23.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 1.1 sec) 2nd integral derivative contribs (RI) ... done ( 1778.8 sec) Exchange-correlation Hessian ... done ( 97.8 sec) ECP integral 2nd derivatives ... done ( 423.3 sec) Dipol derivatives ... done ( 110.5 sec) Total SCF Hessian time: 0 days 6 hours 49 min 48 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 14132.7 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: -130.74 cm**-1 ***imaginary mode*** 7: -22.16 cm**-1 ***imaginary mode*** 8: -17.41 cm**-1 ***imaginary mode*** 9: -13.27 cm**-1 ***imaginary mode*** 10: 9.42 cm**-1 11: 15.83 cm**-1 12: 24.07 cm**-1 13: 25.52 cm**-1 14: 28.84 cm**-1 15: 34.11 cm**-1 16: 36.37 cm**-1 17: 39.33 cm**-1 18: 39.83 cm**-1 19: 42.35 cm**-1 20: 45.89 cm**-1 21: 57.75 cm**-1 22: 63.51 cm**-1 23: 66.56 cm**-1 24: 84.46 cm**-1 25: 104.92 cm**-1 26: 111.30 cm**-1 27: 112.18 cm**-1 28: 113.58 cm**-1 29: 114.46 cm**-1 30: 115.00 cm**-1 31: 119.59 cm**-1 32: 127.22 cm**-1 33: 131.93 cm**-1 34: 133.48 cm**-1 35: 134.69 cm**-1 36: 136.67 cm**-1 37: 138.08 cm**-1 38: 138.58 cm**-1 39: 139.75 cm**-1 40: 140.15 cm**-1 41: 149.33 cm**-1 42: 152.86 cm**-1 43: 168.45 cm**-1 44: 168.95 cm**-1 45: 171.10 cm**-1 46: 174.61 cm**-1 47: 187.19 cm**-1 48: 188.66 cm**-1 49: 196.18 cm**-1 50: 215.53 cm**-1 51: 216.78 cm**-1 52: 243.69 cm**-1 53: 247.40 cm**-1 54: 249.70 cm**-1 55: 251.45 cm**-1 56: 255.71 cm**-1 57: 256.30 cm**-1 58: 258.11 cm**-1 59: 261.25 cm**-1 60: 262.27 cm**-1 61: 262.67 cm**-1 62: 264.67 cm**-1 63: 266.35 cm**-1 64: 267.74 cm**-1 65: 269.58 cm**-1 66: 270.93 cm**-1 67: 272.84 cm**-1 68: 273.16 cm**-1 69: 278.95 cm**-1 70: 283.72 cm**-1 71: 297.20 cm**-1 72: 301.94 cm**-1 73: 305.42 cm**-1 74: 306.74 cm**-1 75: 306.98 cm**-1 76: 308.26 cm**-1 77: 309.76 cm**-1 78: 310.49 cm**-1 79: 314.92 cm**-1 80: 336.95 cm**-1 81: 342.62 cm**-1 82: 346.55 cm**-1 83: 354.96 cm**-1 84: 357.50 cm**-1 85: 359.40 cm**-1 86: 364.76 cm**-1 87: 366.17 cm**-1 88: 369.74 cm**-1 89: 374.00 cm**-1 90: 376.47 cm**-1 91: 392.47 cm**-1 92: 403.35 cm**-1 93: 404.13 cm**-1 94: 405.00 cm**-1 95: 405.13 cm**-1 96: 408.31 cm**-1 97: 425.36 cm**-1 98: 430.24 cm**-1 99: 432.55 cm**-1 100: 435.00 cm**-1 101: 440.99 cm**-1 102: 441.95 cm**-1 103: 442.06 cm**-1 104: 443.20 cm**-1 105: 445.70 cm**-1 106: 449.33 cm**-1 107: 450.97 cm**-1 108: 486.06 cm**-1 109: 487.04 cm**-1 110: 487.45 cm**-1 111: 489.95 cm**-1 112: 533.49 cm**-1 113: 565.83 cm**-1 114: 571.01 cm**-1 115: 572.90 cm**-1 116: 584.89 cm**-1 117: 585.15 cm**-1 118: 586.50 cm**-1 119: 589.31 cm**-1 120: 589.59 cm**-1 121: 589.79 cm**-1 122: 590.45 cm**-1 123: 591.95 cm**-1 124: 597.93 cm**-1 125: 602.88 cm**-1 126: 604.25 cm**-1 127: 605.23 cm**-1 128: 611.76 cm**-1 129: 662.28 cm**-1 130: 663.65 cm**-1 131: 665.35 cm**-1 132: 665.50 cm**-1 133: 666.05 cm**-1 134: 666.27 cm**-1 135: 668.93 cm**-1 136: 672.09 cm**-1 137: 673.02 cm**-1 138: 693.96 cm**-1 139: 696.48 cm**-1 140: 704.18 cm**-1 141: 713.81 cm**-1 142: 714.40 cm**-1 143: 716.49 cm**-1 144: 719.70 cm**-1 145: 724.11 cm**-1 146: 735.36 cm**-1 147: 739.22 cm**-1 148: 740.62 cm**-1 149: 747.53 cm**-1 150: 791.92 cm**-1 151: 806.35 cm**-1 152: 807.71 cm**-1 153: 821.31 cm**-1 154: 821.52 cm**-1 155: 823.59 cm**-1 156: 824.14 cm**-1 157: 826.76 cm**-1 158: 840.06 cm**-1 159: 843.33 cm**-1 160: 860.15 cm**-1 161: 864.96 cm**-1 162: 885.73 cm**-1 163: 965.60 cm**-1 164: 998.61 cm**-1 165: 999.99 cm**-1 166: 1033.65 cm**-1 167: 1034.31 cm**-1 168: 1035.68 cm**-1 169: 1035.81 cm**-1 170: 1053.95 cm**-1 171: 1098.35 cm**-1 172: 1101.36 cm**-1 173: 1106.33 cm**-1 174: 1141.48 cm**-1 175: 1174.73 cm**-1 176: 1205.65 cm**-1 177: 1208.08 cm**-1 178: 1208.85 cm**-1 179: 1209.35 cm**-1 180: 1210.12 cm**-1 181: 1211.62 cm**-1 182: 1214.00 cm**-1 183: 1221.80 cm**-1 184: 1229.97 cm**-1 185: 1233.16 cm**-1 186: 1241.01 cm**-1 187: 1243.76 cm**-1 188: 1258.12 cm**-1 189: 1267.26 cm**-1 190: 1270.32 cm**-1 191: 1348.86 cm**-1 192: 1354.85 cm**-1 193: 1364.60 cm**-1 194: 1368.82 cm**-1 195: 1371.37 cm**-1 196: 1389.72 cm**-1 197: 1390.15 cm**-1 198: 1390.77 cm**-1 199: 1392.15 cm**-1 200: 1395.93 cm**-1 201: 1397.55 cm**-1 202: 1444.31 cm**-1 203: 1463.88 cm**-1 204: 1472.63 cm**-1 205: 1485.53 cm**-1 206: 1485.90 cm**-1 207: 1501.27 cm**-1 208: 1502.00 cm**-1 209: 1503.08 cm**-1 210: 1514.28 cm**-1 211: 1538.37 cm**-1 212: 1543.53 cm**-1 213: 1562.69 cm**-1 214: 1565.07 cm**-1 215: 1566.05 cm**-1 216: 1568.68 cm**-1 217: 1571.75 cm**-1 218: 1573.00 cm**-1 219: 1574.54 cm**-1 220: 1583.25 cm**-1 221: 1586.94 cm**-1 222: 1589.60 cm**-1 223: 1590.02 cm**-1 224: 1598.94 cm**-1 225: 1603.20 cm**-1 226: 1636.61 cm**-1 227: 1691.99 cm**-1 228: 1692.93 cm**-1 229: 1693.47 cm**-1 230: 1694.37 cm**-1 231: 1712.38 cm**-1 232: 1713.12 cm**-1 233: 1713.72 cm**-1 234: 1714.32 cm**-1 235: 1715.74 cm**-1 236: 1719.55 cm**-1 237: 1738.80 cm**-1 238: 1747.73 cm**-1 239: 3772.60 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 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 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104 -0.001860 0.001479 -0.016824 0.001393 0.004938 -0.000013 105 0.007391 -0.005786 0.066465 -0.004954 -0.020486 0.000089 106 0.007900 -0.006259 0.072542 -0.006294 -0.021479 0.000108 107 -0.001428 0.001163 -0.013411 0.001172 0.003879 -0.000011 108 0.003823 0.002234 -0.011037 0.005813 -0.007580 0.000018 109 0.006295 0.000610 0.012459 -0.005349 0.000209 0.000009 110 0.002338 -0.001271 0.018814 -0.007321 0.004856 0.000001 111 -0.006650 -0.002642 0.008057 -0.000404 -0.000931 0.000020 112 -0.008619 -0.001967 -0.003688 0.005912 -0.004217 -0.000014 113 -0.003303 0.000500 -0.013633 0.008222 -0.004557 -0.000039 114 0.006884 0.003021 -0.010547 -0.001452 0.001626 -0.000002 115 0.007449 0.002094 -0.000920 -0.002117 0.002037 -0.000014 116 0.001227 -0.001205 0.013959 -0.001438 0.001324 -0.000023 117 -0.003582 -0.001931 0.008498 0.002342 -0.000992 -0.000021 118 -0.005056 -0.000958 -0.003872 0.006466 -0.003602 -0.000024 119 -0.002422 0.001375 -0.018516 0.006353 -0.003939 -0.000005 120 0.006630 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0.000785 0.001807 -0.000003 137 0.023112 0.000576 -0.006753 0.000360 -0.000684 0.000021 138 0.184807 0.004889 -0.025029 -0.000118 -0.000342 0.000023 139 -0.190418 -0.004638 0.025175 -0.000333 0.000243 -0.000023 140 0.007283 0.000724 -0.001803 -0.000612 -0.000146 0.000002 141 -0.327983 -0.007954 0.037924 -0.000199 -0.001621 0.000003 142 0.311468 0.006903 -0.031397 0.000494 0.002054 -0.000019 143 -0.049028 -0.001969 0.010819 0.000448 0.000697 -0.000022 144 -0.003640 0.000123 -0.013666 -0.005510 0.000262 -0.000012 145 -0.001026 -0.001247 0.012123 0.007923 0.006072 -0.000016 146 -0.002189 0.001031 -0.019698 -0.008717 -0.003541 -0.000004 147 0.004077 0.000484 0.005074 0.007481 0.003290 0.000017 148 0.002502 0.001261 -0.008164 0.000237 0.001280 -0.000019 149 0.002323 -0.000748 0.014909 0.009280 0.002809 0.000039 150 -0.003192 -0.000731 0.000074 -0.002895 -0.001847 0.000014 151 -0.002444 -0.001362 0.010176 -0.002137 -0.001461 0.000002 152 -0.001341 0.000761 -0.013796 -0.001851 -0.001236 0.000021 153 0.002635 -0.000026 0.005941 0.007720 0.002367 0.000025 154 0.001155 0.000801 -0.007628 0.002804 0.000494 0.000022 155 0.002283 -0.001135 0.019388 0.007426 0.002746 0.000005 156 -0.003887 -0.000547 -0.004216 -0.007716 -0.003627 -0.000001 157 -0.002557 -0.001185 0.005956 -0.001046 -0.001232 0.000015 158 -0.002263 0.000833 -0.014850 -0.009363 -0.003098 -0.000024 159 0.003249 0.000853 0.000747 0.006132 0.003947 -0.000017 160 0.002411 0.001474 -0.010863 0.001061 0.000624 0.000018 161 0.001079 -0.000736 0.013773 0.004341 0.002999 -0.000038 162 -0.002816 0.201447 0.017840 0.008140 -0.005262 0.000012 163 0.002907 -0.199580 -0.016903 0.008768 0.003490 -0.000002 164 0.000209 -0.004455 0.000464 0.019666 -0.001482 0.000005 165 0.004765 -0.316454 -0.024243 -0.003872 -0.003437 0.000008 166 -0.004787 0.325366 0.026113 -0.003163 0.003470 0.000008 167 -0.000537 0.063644 0.009157 -0.013630 0.002661 0.000032 168 -0.004667 0.323857 0.026279 0.004424 0.003591 -0.000003 169 0.004723 -0.311156 -0.023276 -0.000613 -0.002113 0.000008 170 0.000235 0.033555 0.008513 0.011081 0.002972 0.000018 171 0.002081 -0.186573 -0.020187 -0.003154 -0.004306 -0.000018 172 -0.002099 0.184616 0.019789 -0.001547 0.004651 0.000018 173 -0.000153 0.002283 -0.000384 -0.014103 0.001159 -0.000000 174 -0.004816 0.316426 0.023538 0.000465 0.002035 -0.000010 175 0.004724 -0.323061 -0.025766 0.002857 -0.004058 0.000007 176 0.000123 -0.044694 -0.008352 0.010154 -0.004724 -0.000018 177 0.004819 -0.332876 -0.027145 -0.004593 -0.002866 -0.000003 178 -0.004808 0.318546 0.024279 -0.002257 0.004116 -0.000024 179 0.000114 -0.048973 -0.009203 -0.013910 -0.000226 -0.000057 180 -0.000292 0.018065 0.001188 -0.000119 -0.000096 -0.000007 181 0.000456 -0.025232 -0.001216 0.001206 0.000124 0.000013 182 0.000473 -0.019865 0.000053 0.002127 -0.000049 0.000019 183 -0.000048 0.020125 0.003665 0.000243 0.001221 0.000013 184 0.000045 -0.019932 -0.003630 -0.000085 -0.001226 -0.000012 185 0.000001 -0.000246 -0.000038 0.000564 -0.000073 -0.000000 186 0.000529 -0.026540 -0.000881 -0.000386 0.000441 0.000010 187 -0.000330 0.018320 0.000947 -0.000015 0.000001 -0.000004 188 0.000551 -0.022286 0.000211 -0.000995 0.001032 0.000012 189 -0.000454 0.025518 0.001296 0.001249 -0.000341 -0.000001 190 0.000295 -0.018068 -0.001169 -0.000154 0.000106 0.000000 191 -0.000432 0.018508 0.000021 0.002100 -0.000351 -0.000008 192 0.000313 -0.017622 -0.000935 -0.000063 -0.000011 0.000004 193 -0.000515 0.025213 0.000785 -0.000424 -0.000361 -0.000008 194 -0.000581 0.022284 -0.000353 -0.001209 -0.000882 -0.000011 195 -0.000185 -0.000030 -0.000213 -0.000145 -0.000004 -0.000001 196 -0.000152 -0.000191 0.001694 0.001174 0.000353 0.000005 197 -0.000057 0.000204 -0.002232 -0.001389 -0.000187 -0.000011 198 0.000357 0.000057 0.000527 -0.000261 0.000169 -0.000010 199 0.000111 0.000060 -0.000389 0.000029 0.000099 -0.000003 200 0.000356 0.000010 0.001198 -0.000399 0.000150 -0.000012 201 -0.000276 0.000026 -0.000510 -0.001530 -0.000239 -0.000014 202 -0.000226 -0.000004 -0.000015 -0.001395 -0.000177 -0.000015 203 -0.000107 0.000048 -0.000829 -0.000381 -0.000130 -0.000001 204 0.000147 0.000042 -0.000018 0.000230 0.000199 -0.000001 205 0.000122 0.000204 -0.001595 -0.000967 -0.000051 -0.000013 206 0.000041 -0.000209 0.002053 0.001456 0.000238 0.000013 207 -0.000379 -0.000065 -0.000921 -0.000472 -0.000390 0.000006 208 -0.000115 -0.000065 0.000417 0.000100 0.000107 -0.000002 209 -0.000322 -0.000020 -0.001265 -0.000682 -0.000808 0.000012 210 -0.014435 -0.000327 0.001413 -0.000002 -0.000005 -0.000001 211 0.028821 0.000550 -0.002031 0.000086 0.000344 -0.000005 212 0.016459 0.000275 -0.000855 0.000128 0.000548 -0.000011 213 0.028218 0.000570 -0.001820 0.000051 0.000488 -0.000011 214 -0.014222 -0.000324 0.001563 -0.000045 -0.000152 0.000002 215 0.020553 0.000378 -0.000617 0.000036 0.000507 -0.000012 216 -0.020154 -0.000630 0.003909 0.000041 0.000422 -0.000014 217 0.020822 0.000635 -0.004006 -0.000038 -0.000431 0.000014 218 -0.000602 -0.000039 0.000172 0.000024 0.000021 0.000000 219 0.014129 0.000331 -0.001539 0.000020 0.000153 -0.000002 220 -0.030351 -0.000549 0.001856 -0.000114 -0.000530 0.000013 221 -0.019393 -0.000254 0.000386 -0.000108 -0.000497 0.000013 222 -0.028174 -0.000601 0.002117 -0.000039 -0.000309 0.000005 223 0.014731 0.000311 -0.001403 0.000010 -0.000004 0.000002 224 -0.018428 -0.000405 0.001258 -0.000066 -0.000567 0.000012 225 0.000312 0.000132 -0.000419 0.000082 -0.000151 0.000002 226 0.000748 0.000145 0.000898 -0.000356 0.000420 -0.000004 227 0.000592 0.000042 0.001326 -0.000453 0.000905 -0.000010 228 0.000467 0.000164 -0.000326 -0.001241 0.000464 0.000015 229 0.000525 0.000128 0.000137 -0.001401 0.000560 0.000015 230 0.000124 -0.000052 0.000780 -0.000351 0.000203 0.000001 231 -0.000548 -0.000312 0.001387 -0.000923 0.000295 0.000013 232 -0.000368 -0.000118 0.000121 0.000102 -0.000205 0.000003 233 0.000241 0.000265 -0.001757 0.001334 -0.000562 -0.000012 234 0.000578 0.000302 -0.001461 0.001039 -0.000639 -0.000005 235 0.000408 0.000100 0.000138 -0.000088 -0.000021 0.000000 236 -0.000192 -0.000264 0.001998 -0.001314 0.000510 0.000012 237 -0.000295 -0.000123 0.000408 -0.000007 -0.000087 0.000003 238 -0.000749 -0.000131 -0.000594 -0.000308 -0.000050 0.000011 239 -0.000681 -0.000023 -0.001379 -0.000447 0.000016 0.000014 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 10: 9.42 0.111737 ( -0.183849 -0.135708 0.243968) 11: 15.83 0.023275 ( -0.083067 0.080057 0.099830) 12: 24.07 0.089250 ( -0.222811 -0.086012 -0.179464) 13: 25.52 0.261590 ( 0.284400 0.378960 -0.192602) 14: 28.84 0.215490 ( -0.216510 0.408151 0.045011) 15: 34.11 0.416817 ( -0.600372 -0.236732 -0.018121) 16: 36.37 0.090829 ( -0.101675 -0.283213 -0.016789) 17: 39.33 0.040024 ( 0.076721 -0.116082 -0.143745) 18: 39.83 0.070770 ( 0.009334 0.234635 -0.125018) 19: 42.35 0.011828 ( -0.079683 0.040978 0.061642) 20: 45.89 0.085689 ( -0.262316 0.127520 0.024862) 21: 57.75 0.379774 ( 0.127987 0.092091 0.595746) 22: 63.51 0.014903 ( -0.114350 -0.021675 0.036846) 23: 66.56 0.142073 ( -0.302273 0.158932 0.159512) 24: 84.46 0.023293 ( -0.069209 0.113703 -0.074662) 25: 104.92 0.003311 ( -0.006811 -0.039685 0.041105) 26: 111.30 0.347735 ( 0.336918 0.227543 -0.427136) 27: 112.18 0.289450 ( 0.291221 0.216254 0.397334) 28: 113.58 0.130257 ( -0.068842 -0.274486 0.224000) 29: 114.46 0.062313 ( 0.100673 -0.108265 0.201139) 30: 115.00 0.024354 ( -0.060440 0.047795 0.135707) 31: 119.59 0.180989 ( 0.408240 0.093924 -0.074212) 32: 127.22 0.068131 ( 0.070938 -0.251132 -0.005566) 33: 131.93 0.290911 ( 0.365255 0.393283 -0.053180) 34: 133.48 0.366930 ( 0.590281 0.129370 -0.041979) 35: 134.69 0.259426 ( -0.349743 0.369955 -0.015446) 36: 136.67 0.923827 ( -0.825602 -0.485089 -0.083043) 37: 138.08 0.392485 ( -0.383231 0.490306 -0.072241) 38: 138.58 0.153107 ( -0.384136 0.042323 -0.061281) 39: 139.75 0.414591 ( 0.259842 -0.588806 -0.019527) 40: 140.15 0.117202 ( 0.257537 -0.225355 -0.009613) 41: 149.33 1.215428 ( 1.070008 -0.002784 -0.265525) 42: 152.86 0.354356 ( -0.081508 -0.549149 -0.214822) 43: 168.45 0.046482 ( -0.007620 0.143859 -0.160401) 44: 168.95 0.343067 ( 0.433221 -0.322547 -0.226605) 45: 171.10 0.132742 ( 0.055201 0.348194 0.091952) 46: 174.61 0.063516 ( 0.066857 0.209534 -0.123053) 47: 187.19 1.748237 ( -0.639170 1.105303 0.343515) 48: 188.66 0.400389 ( 0.598787 0.170007 0.113756) 49: 196.18 6.603335 ( -1.369166 -2.170060 0.139864) 50: 215.53 0.044518 ( 0.083651 0.189432 0.040455) 51: 216.78 1.348468 ( 0.993326 0.338798 -0.496979) 52: 243.69 4.070399 ( -2.015378 0.017945 -0.091270) 53: 247.40 2.263580 ( 0.624635 -0.166381 -1.358576) 54: 249.70 15.076299 ( -2.918456 2.446356 -0.757797) 55: 251.45 8.155091 ( -1.251729 -2.467614 0.706504) 56: 255.71 3.049369 ( -0.322207 1.613109 0.586029) 57: 256.30 12.417285 ( 0.708239 -3.450876 -0.084496) 58: 258.11 12.547072 ( 1.073168 2.819894 -1.855688) 59: 261.25 3.480085 ( 1.183387 1.359437 -0.481260) 60: 262.27 0.051824 ( -0.165358 -0.108867 0.112376) 61: 262.67 0.403319 ( 0.382853 0.506554 0.012090) 62: 264.67 1.467987 ( 0.764885 0.921569 0.183435) 63: 266.35 0.687789 ( 0.741112 0.277860 -0.247659) 64: 267.74 0.221134 ( 0.109488 -0.401291 0.219345) 65: 269.58 6.139725 ( -2.219560 1.066606 -0.275009) 66: 270.93 1.447882 ( -0.065322 1.187022 -0.185996) 67: 272.84 0.379865 ( -0.262015 -0.060363 -0.554589) 68: 273.16 4.615372 ( -2.043574 -0.046599 -0.661064) 69: 278.95 23.514164 ( 2.994605 -3.633399 1.159705) 70: 283.72 39.748494 ( 4.812988 -3.768749 1.542782) 71: 297.20 15.187688 ( -0.343161 3.641805 -1.344314) 72: 301.94 1.033037 ( 0.244331 -0.898426 0.407639) 73: 305.42 4.967881 ( 1.059218 1.590103 1.147829) 74: 306.74 0.815249 ( -0.066219 -0.672079 -0.599311) 75: 306.98 2.293396 ( 0.737064 0.560302 1.198413) 76: 308.26 0.373499 ( -0.091502 0.339752 -0.499695) 77: 309.76 7.716768 ( -0.845935 -1.842229 1.899303) 78: 310.49 8.405499 ( -0.664901 -2.802677 0.329255) 79: 314.92 6.543749 ( 0.274530 -2.485078 0.541081) 80: 336.95 63.866133 ( 3.873285 6.990239 0.018762) 81: 342.62 11.742935 ( 3.044900 -1.558531 -0.206154) 82: 346.55 2.289112 ( 0.759838 -0.357119 1.258660) 83: 354.96 11.167657 ( -1.476157 -2.992782 -0.178535) 84: 357.50 47.707420 ( 1.968349 6.467192 -1.417196) 85: 359.40 3.882520 ( 1.700169 0.165141 0.982178) 86: 364.76 3.201682 ( -0.188817 -1.744586 -0.349928) 87: 366.17 20.983708 ( 2.408118 3.781578 -0.940395) 88: 369.74 1.729039 ( -1.223211 0.049346 -0.479956) 89: 374.00 0.759599 ( -0.383045 0.763909 -0.171227) 90: 376.47 3.237835 ( 0.291717 -1.756515 0.259596) 91: 392.47 10.670212 ( 0.019340 -1.253404 -3.016424) 92: 403.35 7.122072 ( 0.911968 2.500043 0.200426) 93: 404.13 7.186496 ( 0.207404 2.665817 0.192094) 94: 405.00 1.375089 ( -0.760080 0.837130 0.310776) 95: 405.13 1.715763 ( 0.306687 1.251311 -0.236487) 96: 408.31 8.532172 ( -0.911266 -2.755713 -0.328351) 97: 425.36 1.594401 ( 0.246628 -0.307703 -1.199539) 98: 430.24 7.003803 ( 1.317647 2.178181 0.723280) 99: 432.55 0.064415 ( 0.058691 0.235014 -0.075753) 100: 435.00 2.660995 ( -1.387204 0.852097 -0.102915) 101: 440.99 0.295758 ( 0.176196 -0.109578 0.502698) 102: 441.95 1.370680 ( 0.151557 0.362797 1.102764) 103: 442.06 0.721826 ( 0.102451 0.284937 0.793814) 104: 443.20 0.199734 ( 0.071388 -0.249598 -0.363783) 105: 445.70 0.160132 ( -0.094350 -0.339499 0.189660) 106: 449.33 1.384344 ( 0.764793 0.887855 -0.105591) 107: 450.97 0.491423 ( 0.535280 -0.176345 -0.416895) 108: 486.06 2.228934 ( -1.384924 0.553098 0.070724) 109: 487.04 5.182993 ( -1.763984 -1.411213 -0.282543) 110: 487.45 3.874709 ( -1.090394 1.636761 -0.082242) 111: 489.95 0.365207 ( 0.088577 -0.120261 -0.585575) 112: 533.49 32.512214 ( 0.266775 1.193128 5.569335) 113: 565.83 4.035850 ( -0.202514 0.760614 -1.848325) 114: 571.01 4.521487 ( -1.339904 -1.645641 0.134208) 115: 572.90 3.104312 ( -1.104040 1.112880 -0.804304) 116: 584.89 4.948168 ( 1.404063 1.639907 0.536174) 117: 585.15 6.386955 ( -1.752156 1.414065 -1.147747) 118: 586.50 3.280574 ( -0.172042 0.192366 1.792755) 119: 589.31 2.383397 ( -0.418044 0.107604 -1.482247) 120: 589.59 0.212306 ( 0.012756 -0.123380 -0.443757) 121: 589.79 2.805849 ( 0.072905 -0.043599 1.672912) 122: 590.45 41.254881 ( -0.290689 0.406327 -6.403536) 123: 591.95 288.419465 ( 1.217194 0.098371 16.938956) 124: 597.93 1.812850 ( -0.878869 -0.826541 -0.597720) 125: 602.88 4.025270 ( 0.322358 -1.752221 -0.922539) 126: 604.25 51.842618 ( 4.801057 -4.685998 -2.614171) 127: 605.23 43.010087 ( 4.536407 4.658454 -0.854344) 128: 611.76 0.097505 ( -0.148990 -0.169071 -0.216153) 129: 662.28 1.924650 ( -1.135684 -0.643393 -0.470020) 130: 663.65 3.595605 ( -0.778818 1.546944 -0.772018) 131: 665.35 0.972017 ( 0.183942 0.889930 0.382370) 132: 665.50 1.388964 ( 1.137982 -0.054728 0.301606) 133: 666.05 1.857776 ( 1.237522 0.524926 -0.225317) 134: 666.27 3.339457 ( 0.011567 1.825650 -0.079541) 135: 668.93 0.593069 ( -0.638417 -0.367893 0.223938) 136: 672.09 0.999617 ( 0.457725 0.209457 -0.863847) 137: 673.02 1.886640 ( -0.665389 -1.041088 -0.600028) 138: 693.96 1.510091 ( -0.944424 0.634414 0.464407) 139: 696.48 7.344464 ( 1.698036 2.111978 -0.026192) 140: 704.18 2.365819 ( 0.824119 -1.288646 0.161363) 141: 713.81 77.195664 ( 0.228509 -8.510490 2.171406) 142: 714.40 113.813704 (-10.577592 0.571408 1.265602) 143: 716.49 30.387401 ( 0.498151 4.268708 3.452155) 144: 719.70 16.076635 ( -3.156918 2.071121 1.349431) 145: 724.11 57.526688 ( 1.102345 7.205488 2.095820) 146: 735.36 5.097226 ( -1.797395 -0.961905 0.970225) 147: 739.22 11.350708 ( 2.420422 2.343553 0.004678) 148: 740.62 27.031411 ( -4.447456 2.670570 -0.345837) 149: 747.53 1.570975 ( -1.193201 0.025485 -0.382880) 150: 791.92 6.058255 ( -1.626276 -1.172732 -1.427648) 151: 806.35 66.519322 ( 2.990625 7.542163 -0.831424) 152: 807.71 80.181325 ( -8.363490 3.108075 0.757122) 153: 821.31 2.315782 ( -1.013044 -1.134781 -0.042406) 154: 821.52 16.942457 ( -3.201722 -2.580333 0.182521) 155: 823.59 1.091241 ( -0.889269 -0.548115 0.003386) 156: 824.14 6.160715 ( 1.823682 1.337529 -1.022700) 157: 826.76 0.990240 ( -0.235297 0.913156 0.317839) 158: 840.06 114.510279 ( -6.847277 8.119976 -1.300406) 159: 843.33 104.686429 ( 6.926471 7.422171 1.273503) 160: 860.15 21.977541 ( 3.454889 -2.288354 -2.191967) 161: 864.96 2.747261 ( -0.352544 -1.366008 -0.870055) 162: 885.73 0.117174 ( 0.093229 -0.161101 -0.287279) 163: 965.60 304.649338 ( 2.918419 -2.804446 -16.978435) 164: 998.61 353.822539 (-15.711437 -9.630521 -3.771784) 165: 999.99 401.332877 (-10.446786 16.987712 1.901362) 166: 1033.65 335.018036 ( -1.074853 -1.908615 18.171954) 167: 1034.31 73.199387 ( 1.744891 1.897538 -8.158069) 168: 1035.68 44.151518 ( -5.113233 3.827698 -1.831693) 169: 1035.81 828.407664 ( -2.903503 -3.768992 -28.386124) 170: 1053.95 12.849746 ( -2.988485 1.913211 0.508256) 171: 1098.35 179.636806 ( 8.899179 9.761974 2.268322) 172: 1101.36 165.580323 ( 9.644954 -8.512603 0.301287) 173: 1106.33 17.970457 ( 2.890478 -3.066898 0.457963) 174: 1141.48 3.277880 ( 0.881879 0.823820 1.349626) 175: 1174.73 10.077968 ( -2.491851 1.953253 0.231185) 176: 1205.65 21.214556 ( 2.256728 3.959562 0.666036) 177: 1208.08 8.135223 ( 1.449422 0.890387 2.289456) 178: 1208.85 25.800957 ( -3.412011 -3.705404 -0.655070) 179: 1209.35 2.688016 ( 0.721150 1.058899 1.023079) 180: 1210.12 28.781170 ( 0.331922 5.314811 -0.650982) 181: 1211.62 73.417171 ( 5.040923 6.839277 1.109303) 182: 1214.00 461.666474 ( 15.811113 14.502769 -1.159685) 183: 1221.80 173.573653 ( 9.304138 -9.326883 0.126255) 184: 1229.97 563.882685 (-23.667737 -1.785033 0.731150) 185: 1233.16 744.465963 ( 14.250549 -23.263980 -0.418372) 186: 1241.01 365.690996 ( -2.116562 -18.999320 0.486823) 187: 1243.76 134.124820 (-11.571205 -0.296551 0.379596) 188: 1258.12 23.766256 ( 2.067090 -3.328418 2.900867) 189: 1267.26 86.797636 ( 7.169233 -5.920794 0.586456) 190: 1270.32 146.579794 ( -8.275374 -8.472369 -2.513353) 191: 1348.86 23.994928 ( 3.899628 2.865636 0.758923) 192: 1354.85 15.317116 ( 1.685039 -3.531982 0.053504) 193: 1364.60 7.418113 ( 1.723490 -2.105982 -0.111949) 194: 1368.82 8.939785 ( -2.498544 -1.610080 -0.323579) 195: 1371.37 0.542272 ( 0.484043 -0.510265 0.218186) 196: 1389.72 15.198639 ( -1.983862 3.328385 -0.429862) 197: 1390.15 17.956700 ( 3.578623 2.182561 0.621760) 198: 1390.77 9.799983 ( 0.002667 -1.715660 -2.618489) 199: 1392.15 1.640214 ( 0.425692 0.486370 1.105642) 200: 1395.93 42.662408 ( 3.657902 -5.406095 0.237268) 201: 1397.55 41.719164 ( 5.221426 3.719408 -0.788591) 202: 1444.31 9.807524 ( -2.323055 2.095054 -0.147279) 203: 1463.88 1.210822 ( -0.160237 1.088536 -0.015334) 204: 1472.63 12.839825 ( 2.518321 -2.547713 -0.083929) 205: 1485.53 7.722350 ( -2.751597 0.340531 0.187351) 206: 1485.90 41.706160 ( 3.760075 5.250456 0.026538) 207: 1501.27 517.293013 (-22.613007 -2.438157 0.018362) 208: 1502.00 488.670370 ( -2.649912 21.945366 0.221960) 209: 1503.08 39.502163 ( -0.385618 -6.271916 0.128556) 210: 1514.28 58.863730 ( 3.500210 -6.791492 0.698500) 211: 1538.37 810.357359 (-16.819523 -20.500563 -10.353160) 212: 1543.53 482.940972 (-19.589784 9.433964 -3.190870) 213: 1562.69 505.872739 ( 16.752182 -15.005489 -0.269144) 214: 1565.07 413.986432 ( -9.254164 -10.378652 14.853634) 215: 1566.05 795.177359 ( -5.057371 -7.807155 -26.620456) 216: 1568.68 839.324147 ( 3.413949 2.438995 28.665666) 217: 1571.75 296.756010 ( -9.100523 -0.382666 14.621561) 218: 1573.00 299.316233 ( 1.382692 -11.198504 13.114797) 219: 1574.54 100.744394 ( -8.441397 -3.177366 4.403584) 220: 1583.25 136.303763 ( -7.958881 8.533810 0.366142) 221: 1586.94 38.854476 ( 3.436550 -5.165172 -0.604644) 222: 1589.60 665.736023 ( 22.524289 11.825393 4.307265) 223: 1590.02 469.202353 ( 2.968075 -21.335122 -2.281543) 224: 1598.94 218.969259 (-12.812246 7.338231 -0.982843) 225: 1603.20 194.194276 ( -4.904324 -13.024331 -0.713216) 226: 1636.61 144.905414 ( 9.597569 6.966097 -2.065325) 227: 1691.99 27.962597 ( -4.665596 1.508638 -1.979601) 228: 1692.93 33.887068 ( -0.498216 -5.332015 -2.282207) 229: 1693.47 40.505819 ( -4.875072 -4.056451 -0.533575) 230: 1694.37 5.526089 ( -0.309077 -0.307462 -2.309984) 231: 1712.38 1393.056912 ( 27.379308 24.994290 -4.326188) 232: 1713.12 441.296454 (-15.384940 -13.783985 3.821234) 233: 1713.72 123.739998 ( -8.207657 -6.388462 3.944859) 234: 1714.32 193.159400 ( 9.507550 -10.132038 0.328181) 235: 1715.74 141.852124 ( -7.983703 8.836835 0.151511) 236: 1719.55 2184.979619 ( 31.029120 -34.959190 0.168355) 237: 1738.80 911.218224 (-19.733313 -22.698832 -2.564679) 238: 1747.73 361.360107 ( 15.775490 -10.605904 -0.093896) 239: 3772.60 505.260397 (-10.454436 6.123753 -18.933167) The first frequency considered to be a vibration is 10 The total number of vibrations considered is 230 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 1250.53 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (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. 9.42 E(vib) ... 0.58 freq. 15.83 E(vib) ... 0.57 freq. 24.07 E(vib) ... 0.56 freq. 25.52 E(vib) ... 0.56 freq. 28.84 E(vib) ... 0.55 freq. 34.11 E(vib) ... 0.55 freq. 36.37 E(vib) ... 0.54 freq. 39.33 E(vib) ... 0.54 freq. 39.83 E(vib) ... 0.54 freq. 42.35 E(vib) ... 0.53 freq. 45.89 E(vib) ... 0.53 freq. 57.75 E(vib) ... 0.51 freq. 63.51 E(vib) ... 0.51 freq. 66.56 E(vib) ... 0.50 freq. 84.46 E(vib) ... 0.48 freq. 104.92 E(vib) ... 0.46 freq. 111.30 E(vib) ... 0.45 freq. 112.18 E(vib) ... 0.45 freq. 113.58 E(vib) ... 0.44 freq. 114.46 E(vib) ... 0.44 freq. 115.00 E(vib) ... 0.44 freq. 119.59 E(vib) ... 0.44 freq. 127.22 E(vib) ... 0.43 freq. 131.93 E(vib) ... 0.42 freq. 133.48 E(vib) ... 0.42 freq. 134.69 E(vib) ... 0.42 freq. 136.67 E(vib) ... 0.42 freq. 138.08 E(vib) ... 0.42 freq. 138.58 E(vib) ... 0.42 freq. 139.75 E(vib) ... 0.42 freq. 140.15 E(vib) ... 0.41 freq. 149.33 E(vib) ... 0.40 freq. 152.86 E(vib) ... 0.40 freq. 168.45 E(vib) ... 0.38 freq. 168.95 E(vib) ... 0.38 freq. 171.10 E(vib) ... 0.38 freq. 174.61 E(vib) ... 0.38 freq. 187.19 E(vib) ... 0.36 freq. 188.66 E(vib) ... 0.36 freq. 196.18 E(vib) ... 0.36 freq. 215.53 E(vib) ... 0.34 freq. 216.78 E(vib) ... 0.34 freq. 243.69 E(vib) ... 0.31 freq. 247.40 E(vib) ... 0.31 freq. 249.70 E(vib) ... 0.31 freq. 251.45 E(vib) ... 0.30 freq. 255.71 E(vib) ... 0.30 freq. 256.30 E(vib) ... 0.30 freq. 258.11 E(vib) ... 0.30 freq. 261.25 E(vib) ... 0.30 freq. 262.27 E(vib) ... 0.29 freq. 262.67 E(vib) ... 0.29 freq. 264.67 E(vib) ... 0.29 freq. 266.35 E(vib) ... 0.29 freq. 267.74 E(vib) ... 0.29 freq. 269.58 E(vib) ... 0.29 freq. 270.93 E(vib) ... 0.29 freq. 272.84 E(vib) ... 0.29 freq. 273.16 E(vib) ... 0.29 freq. 278.95 E(vib) ... 0.28 freq. 283.72 E(vib) ... 0.28 freq. 297.20 E(vib) ... 0.27 freq. 301.94 E(vib) ... 0.26 freq. 305.42 E(vib) ... 0.26 freq. 306.74 E(vib) ... 0.26 freq. 306.98 E(vib) ... 0.26 freq. 308.26 E(vib) ... 0.26 freq. 309.76 E(vib) ... 0.26 freq. 310.49 E(vib) ... 0.26 freq. 314.92 E(vib) ... 0.25 freq. 336.95 E(vib) ... 0.24 freq. 342.62 E(vib) ... 0.23 freq. 346.55 E(vib) ... 0.23 freq. 354.96 E(vib) ... 0.22 freq. 357.50 E(vib) ... 0.22 freq. 359.40 E(vib) ... 0.22 freq. 364.76 E(vib) ... 0.22 freq. 366.17 E(vib) ... 0.22 freq. 369.74 E(vib) ... 0.21 freq. 374.00 E(vib) ... 0.21 freq. 376.47 E(vib) ... 0.21 freq. 392.47 E(vib) ... 0.20 freq. 403.35 E(vib) ... 0.19 freq. 404.13 E(vib) ... 0.19 freq. 405.00 E(vib) ... 0.19 freq. 405.13 E(vib) ... 0.19 freq. 408.31 E(vib) ... 0.19 freq. 425.36 E(vib) ... 0.18 freq. 430.24 E(vib) ... 0.18 freq. 432.55 E(vib) ... 0.18 freq. 435.00 E(vib) ... 0.17 freq. 440.99 E(vib) ... 0.17 freq. 441.95 E(vib) ... 0.17 freq. 442.06 E(vib) ... 0.17 freq. 443.20 E(vib) ... 0.17 freq. 445.70 E(vib) ... 0.17 freq. 449.33 E(vib) ... 0.17 freq. 450.97 E(vib) ... 0.17 freq. 486.06 E(vib) ... 0.15 freq. 487.04 E(vib) ... 0.15 freq. 487.45 E(vib) ... 0.15 freq. 489.95 E(vib) ... 0.15 freq. 533.49 E(vib) ... 0.13 freq. 565.83 E(vib) ... 0.11 freq. 571.01 E(vib) ... 0.11 freq. 572.90 E(vib) ... 0.11 freq. 584.89 E(vib) ... 0.11 freq. 585.15 E(vib) ... 0.11 freq. 586.50 E(vib) ... 0.11 freq. 589.31 E(vib) ... 0.10 freq. 589.59 E(vib) ... 0.10 freq. 589.79 E(vib) ... 0.10 freq. 590.45 E(vib) ... 0.10 freq. 591.95 E(vib) ... 0.10 freq. 597.93 E(vib) ... 0.10 freq. 602.88 E(vib) ... 0.10 freq. 604.25 E(vib) ... 0.10 freq. 605.23 E(vib) ... 0.10 freq. 611.76 E(vib) ... 0.10 freq. 662.28 E(vib) ... 0.08 freq. 663.65 E(vib) ... 0.08 freq. 665.35 E(vib) ... 0.08 freq. 665.50 E(vib) ... 0.08 freq. 666.05 E(vib) ... 0.08 freq. 666.27 E(vib) ... 0.08 freq. 668.93 E(vib) ... 0.08 freq. 672.09 E(vib) ... 0.08 freq. 673.02 E(vib) ... 0.08 freq. 693.96 E(vib) ... 0.07 freq. 696.48 E(vib) ... 0.07 freq. 704.18 E(vib) ... 0.07 freq. 713.81 E(vib) ... 0.07 freq. 714.40 E(vib) ... 0.07 freq. 716.49 E(vib) ... 0.07 freq. 719.70 E(vib) ... 0.07 freq. 724.11 E(vib) ... 0.06 freq. 735.36 E(vib) ... 0.06 freq. 739.22 E(vib) ... 0.06 freq. 740.62 E(vib) ... 0.06 freq. 747.53 E(vib) ... 0.06 freq. 791.92 E(vib) ... 0.05 freq. 806.35 E(vib) ... 0.05 freq. 807.71 E(vib) ... 0.05 freq. 821.31 E(vib) ... 0.05 freq. 821.52 E(vib) ... 0.05 freq. 823.59 E(vib) ... 0.05 freq. 824.14 E(vib) ... 0.05 freq. 826.76 E(vib) ... 0.04 freq. 840.06 E(vib) ... 0.04 freq. 843.33 E(vib) ... 0.04 freq. 860.15 E(vib) ... 0.04 freq. 864.96 E(vib) ... 0.04 freq. 885.73 E(vib) ... 0.04 freq. 965.60 E(vib) ... 0.03 freq. 998.61 E(vib) ... 0.02 freq. 999.99 E(vib) ... 0.02 freq. 1033.65 E(vib) ... 0.02 freq. 1034.31 E(vib) ... 0.02 freq. 1035.68 E(vib) ... 0.02 freq. 1035.81 E(vib) ... 0.02 freq. 1053.95 E(vib) ... 0.02 freq. 1098.35 E(vib) ... 0.02 freq. 1101.36 E(vib) ... 0.02 freq. 1106.33 E(vib) ... 0.02 freq. 1141.48 E(vib) ... 0.01 freq. 1174.73 E(vib) ... 0.01 freq. 1205.65 E(vib) ... 0.01 freq. 1208.08 E(vib) ... 0.01 freq. 1208.85 E(vib) ... 0.01 freq. 1209.35 E(vib) ... 0.01 freq. 1210.12 E(vib) ... 0.01 freq. 1211.62 E(vib) ... 0.01 freq. 1214.00 E(vib) ... 0.01 freq. 1221.80 E(vib) ... 0.01 freq. 1229.97 E(vib) ... 0.01 freq. 1233.16 E(vib) ... 0.01 freq. 1241.01 E(vib) ... 0.01 freq. 1243.76 E(vib) ... 0.01 freq. 1258.12 E(vib) ... 0.01 freq. 1267.26 E(vib) ... 0.01 freq. 1270.32 E(vib) ... 0.01 freq. 1348.86 E(vib) ... 0.01 freq. 1354.85 E(vib) ... 0.01 freq. 1364.60 E(vib) ... 0.01 freq. 1368.82 E(vib) ... 0.01 freq. 1371.37 E(vib) ... 0.01 freq. 1389.72 E(vib) ... 0.00 freq. 1390.15 E(vib) ... 0.00 freq. 1390.77 E(vib) ... 0.00 freq. 1392.15 E(vib) ... 0.00 freq. 1395.93 E(vib) ... 0.00 freq. 1397.55 E(vib) ... 0.00 freq. 1444.31 E(vib) ... 0.00 freq. 1463.88 E(vib) ... 0.00 freq. 1472.63 E(vib) ... 0.00 freq. 1485.53 E(vib) ... 0.00 freq. 1485.90 E(vib) ... 0.00 freq. 1501.27 E(vib) ... 0.00 freq. 1502.00 E(vib) ... 0.00 freq. 1503.08 E(vib) ... 0.00 freq. 1514.28 E(vib) ... 0.00 freq. 1538.37 E(vib) ... 0.00 freq. 1543.53 E(vib) ... 0.00 freq. 1562.69 E(vib) ... 0.00 freq. 1565.07 E(vib) ... 0.00 freq. 1566.05 E(vib) ... 0.00 freq. 1568.68 E(vib) ... 0.00 freq. 1571.75 E(vib) ... 0.00 freq. 1573.00 E(vib) ... 0.00 freq. 1574.54 E(vib) ... 0.00 freq. 1583.25 E(vib) ... 0.00 freq. 1586.94 E(vib) ... 0.00 freq. 1589.60 E(vib) ... 0.00 freq. 1590.02 E(vib) ... 0.00 freq. 1598.94 E(vib) ... 0.00 freq. 1603.20 E(vib) ... 0.00 freq. 1636.61 E(vib) ... 0.00 freq. 1691.99 E(vib) ... 0.00 freq. 1692.93 E(vib) ... 0.00 freq. 1693.47 E(vib) ... 0.00 freq. 1694.37 E(vib) ... 0.00 freq. 1712.38 E(vib) ... 0.00 freq. 1713.12 E(vib) ... 0.00 freq. 1713.72 E(vib) ... 0.00 freq. 1714.32 E(vib) ... 0.00 freq. 1715.74 E(vib) ... 0.00 freq. 1719.55 E(vib) ... 0.00 freq. 1738.80 E(vib) ... 0.00 freq. 1747.73 E(vib) ... 0.00 freq. 3772.60 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 ... -4925.66709576 Eh Zero point energy ... 0.39023122 Eh 244.87 kcal/mol Thermal vibrational correction ... 0.05956523 Eh 37.38 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 -4925.21446676 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.06239777 Eh 39.16 kcal/mol Non-thermal (ZPE) correction 0.39023122 Eh 244.87 kcal/mol ----------------------------------------------------------------------- Total correction 0.45262900 Eh 284.03 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -4925.21446676 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -4925.21352255 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: 0.000792 0.000785 0.000430 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.10636587 Eh 66.75 kcal/mol Rotational entropy ... 0.01991665 Eh 12.50 kcal/mol Translational entropy ... 0.02244896 Eh 14.09 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.14873149 Eh 93.33 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -4925.21352255 Eh Total entropy correction ... -0.14873149 Eh -93.33 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -4925.36225404 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.30484172 Eh 191.29 kcal/mol Timings for individual modules: Sum of individual times ... 24743.500 sec (= 412.392 min) GTO integral calculation ... 17.519 sec (= 0.292 min) 0.1 % SCF iterations ... 126.380 sec (= 2.106 min) 0.5 % Analytical frequency calculation... 24599.601 sec (= 409.993 min) 99.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 6 hours 52 minutes 38 seconds 9 msec