***************** * 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). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 029_Freq_OH+.inp | 1> #Calculationg Frequencies for [CoIV(O)(13-TMC)]2++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "029_Opt_OH+.gbw" | 12> | 13> * xyz 3 4 | 14> Co 0.01214688655117 0.02277403661784 0.06364274287101 newGTO "def2-TZVPP" end | 15> O 0.04121923940031 -0.07677334104265 1.78642197358050 newGTO "def2-TZVP" end | 16> H 0.08398202268588 0.56263894602225 2.51472400510086 newGTO "def2-TZVP" end | 17> N 2.06324209494376 0.01598223602640 -0.27190011537340 newGTO "def2-TZVP" end | 18> N -0.27387743395838 2.01378624452528 -0.49014027751535 newGTO "def2-TZVP" end | 19> N -2.00695688026135 -0.18470344823179 -0.34610779096528 newGTO "def2-TZVP" end | 20> N 0.07718680755589 -1.88548088744883 -0.60101245289690 newGTO "def2-TZVP" end | 21> C -2.80845625702106 -0.04752809437262 0.88150400543768 | 22> C -2.26478641272877 -1.50958349060755 -0.97763842793603 | 23> C -0.99862288697908 -1.98129431315284 -1.60987470924656 | 24> C 1.40970345118022 -2.14764934893664 -1.18874571745745 | 25> C 2.42074506067997 -1.42889898083279 -0.36178786977169 | 26> C 2.81712036100928 0.59786812293086 0.85029915816081 | 27> C -2.27316664427472 0.90194142001297 -1.31403561791468 | 28> C -1.72978765692362 2.17772002925117 -0.77117465794548 | 29> C 0.09213230614216 2.91025156865079 0.61883497930029 | 30> C -0.15622751182168 -2.77408981244601 0.55721478759096 | 31> C 0.48150774925658 2.32824552403491 -1.72555921872099 | 32> C 1.97028651358131 2.12707469448495 -1.66214722136022 | 33> C 2.38752970212030 0.68621923383580 -1.55223844925588 | 34> H 1.59878896016542 -3.23343855676859 -1.18852076155419 | 35> H 1.40148246989787 -1.81189272145185 -2.23293445154018 | 36> H 2.45985039856193 -1.82717275488457 0.65946903229227 | 37> H 3.43222118547516 -1.51660560847832 -0.79187776016702 | 38> H 3.48227654146903 0.60416914037487 -1.66870219557616 | 39> H 1.93323595568398 0.10823808694336 -2.36865690833831 | 40> H 2.44455175801417 2.76062223341805 -0.89941879024802 | 41> H 2.36832477513538 2.48856657509744 -2.62383336742658 | 42> H 0.26271048785172 3.38506592338577 -1.95583689559886 | 43> H 0.05099493119110 1.72838808086196 -2.54244134878271 | 44> H -2.23136111163172 2.46776658774944 0.15930489737945 | 45> H -1.86643074102403 3.00302540755204 -1.48643892359467 | 46> H -3.35979255577305 0.96999472544522 -1.48838671855831 | 47> H -1.80402597257943 0.63570793043523 -2.27279572596336 | 48> H -2.61875477824817 -2.20344181471711 -0.20755061767794 | 49> H -3.06812104424995 -1.40333505423875 -1.72337471967540 | 50> H -1.07798305925298 -3.02063571291282 -1.96941228659894 | 51> H -0.71124977897963 -1.35857944892287 -2.46959975648359 | 52> H 0.71225750632964 -2.75095755437622 1.22411627458058 | 53> H -1.04176141644174 -2.47570229453638 1.12684561612878 | 54> H -0.29964493438323 -3.79682503788505 0.17034455316820 | 55> H 2.60164777636221 1.66449545215198 0.97271647764413 | 56> H 2.57360828921136 0.06132513637461 1.77517269969236 | 57> H 3.89294411230878 0.48558250253419 0.62996867343730 | 58> H 1.15764002790416 2.84232375948093 0.85780121951017 | 59> H -0.13101657283431 3.94693507813696 0.31018840463850 | 60> H -0.50597322772254 2.66860476804241 1.50678823579905 | 61> H -3.87386900229558 -0.12583835228068 0.60185237743601 | 62> H -2.55366539748124 -0.85465807380611 1.57802492591800 | 63> H -2.63211604079170 0.91760144696059 1.37023112160331 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co 0.012147 0.022774 0.063643 O 0.041219 -0.076773 1.786422 H 0.083982 0.562639 2.514724 N 2.063242 0.015982 -0.271900 N -0.273877 2.013786 -0.490140 N -2.006957 -0.184703 -0.346108 N 0.077187 -1.885481 -0.601012 C -2.808456 -0.047528 0.881504 C -2.264786 -1.509583 -0.977638 C -0.998623 -1.981294 -1.609875 C 1.409703 -2.147649 -1.188746 C 2.420745 -1.428899 -0.361788 C 2.817120 0.597868 0.850299 C -2.273167 0.901941 -1.314036 C -1.729788 2.177720 -0.771175 C 0.092132 2.910252 0.618835 C -0.156228 -2.774090 0.557215 C 0.481508 2.328246 -1.725559 C 1.970287 2.127075 -1.662147 C 2.387530 0.686219 -1.552238 H 1.598789 -3.233439 -1.188521 H 1.401482 -1.811893 -2.232934 H 2.459850 -1.827173 0.659469 H 3.432221 -1.516606 -0.791878 H 3.482277 0.604169 -1.668702 H 1.933236 0.108238 -2.368657 H 2.444552 2.760622 -0.899419 H 2.368325 2.488567 -2.623833 H 0.262710 3.385066 -1.955837 H 0.050995 1.728388 -2.542441 H -2.231361 2.467767 0.159305 H -1.866431 3.003025 -1.486439 H -3.359793 0.969995 -1.488387 H -1.804026 0.635708 -2.272796 H -2.618755 -2.203442 -0.207551 H -3.068121 -1.403335 -1.723375 H -1.077983 -3.020636 -1.969412 H -0.711250 -1.358579 -2.469600 H 0.712258 -2.750958 1.224116 H -1.041761 -2.475702 1.126846 H -0.299645 -3.796825 0.170345 H 2.601648 1.664495 0.972716 H 2.573608 0.061325 1.775173 H 3.892944 0.485583 0.629969 H 1.157640 2.842324 0.857801 H -0.131017 3.946935 0.310188 H -0.505973 2.668605 1.506788 H -3.873869 -0.125838 0.601852 H -2.553665 -0.854658 1.578025 H -2.632116 0.917601 1.370231 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 0.022954 0.043037 0.120267 1 O 8.0000 0 15.999 0.077893 -0.145081 3.375848 2 H 1.0000 0 1.008 0.158703 1.063234 4.752140 3 N 7.0000 0 14.007 3.898963 0.030202 -0.513817 4 N 7.0000 0 14.007 -0.517553 3.805504 -0.926231 5 N 7.0000 0 14.007 -3.792599 -0.349039 -0.654049 6 N 7.0000 0 14.007 0.145862 -3.563043 -1.135749 7 C 6.0000 0 12.011 -5.307213 -0.089815 1.665801 8 C 6.0000 0 12.011 -4.279826 -2.852699 -1.847469 9 C 6.0000 0 12.011 -1.887124 -3.744104 -3.042222 10 C 6.0000 0 12.011 2.663953 -4.058469 -2.246404 11 C 6.0000 0 12.011 4.574545 -2.700228 -0.683680 12 C 6.0000 0 12.011 5.323586 1.129807 1.606833 13 C 6.0000 0 12.011 -4.295662 1.704422 -2.483167 14 C 6.0000 0 12.011 -3.268825 4.115294 -1.457309 15 C 6.0000 0 12.011 0.174105 5.499578 1.169429 16 C 6.0000 0 12.011 -0.295227 -5.242270 1.052983 17 C 6.0000 0 12.011 0.909918 4.399746 -3.260834 18 C 6.0000 0 12.011 3.723302 4.019589 -3.141003 19 C 6.0000 0 12.011 4.511777 1.296766 -2.933306 20 H 1.0000 0 1.008 3.021273 -6.110313 -2.245979 21 H 1.0000 0 1.008 2.648418 -3.423981 -4.219635 22 H 1.0000 0 1.008 4.648444 -3.452856 1.246216 23 H 1.0000 0 1.008 6.485958 -2.865969 -1.496432 24 H 1.0000 0 1.008 6.580549 1.141714 -3.153390 25 H 1.0000 0 1.008 3.653287 0.204540 -4.476113 26 H 1.0000 0 1.008 4.619533 5.216820 -1.699655 27 H 1.0000 0 1.008 4.475485 4.702709 -4.958326 28 H 1.0000 0 1.008 0.496451 6.396848 -3.695996 29 H 1.0000 0 1.008 0.096366 3.266180 -4.804518 30 H 1.0000 0 1.008 -4.216661 4.663403 0.301043 31 H 1.0000 0 1.008 -3.527043 5.674896 -2.808962 32 H 1.0000 0 1.008 -6.349088 1.833024 -2.812643 33 H 1.0000 0 1.008 -3.409115 1.201314 -4.294961 34 H 1.0000 0 1.008 -4.948729 -4.163902 -0.392214 35 H 1.0000 0 1.008 -5.797909 -2.651919 -3.256706 36 H 1.0000 0 1.008 -2.037093 -5.708174 -3.721650 37 H 1.0000 0 1.008 -1.344067 -2.567343 -4.666867 38 H 1.0000 0 1.008 1.345972 -5.198556 2.313245 39 H 1.0000 0 1.008 -1.968644 -4.678399 2.129430 40 H 1.0000 0 1.008 -0.566247 -7.174960 0.321905 41 H 1.0000 0 1.008 4.916402 3.145441 1.838168 42 H 1.0000 0 1.008 4.863415 0.115888 3.354590 43 H 1.0000 0 1.008 7.356598 0.917618 1.190468 44 H 1.0000 0 1.008 2.187623 5.371213 1.621009 45 H 1.0000 0 1.008 -0.247585 7.458626 0.586171 46 H 1.0000 0 1.008 -0.956151 5.042932 2.847417 47 H 1.0000 0 1.008 -7.320551 -0.237800 1.137336 48 H 1.0000 0 1.008 -4.825728 -1.615070 2.982035 49 H 1.0000 0 1.008 -4.973978 1.734015 2.589362 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.725897783724 0.00000000 0.00000000 H 2 1 0 0.970103385006 135.40732632 0.00000000 N 1 2 3 2.078371163235 98.29913147 88.10839515 N 1 2 3 2.086292203319 108.80286615 349.38385576 N 1 2 3 2.070681633631 102.01515038 260.83760336 N 1 2 3 2.021740234504 105.85341121 175.18919424 C 6 1 2 1.472497555625 110.88219139 12.59757031 C 6 1 2 1.490172520190 109.97777351 250.71838485 C 7 1 2 1.477954587830 105.19959433 131.76052598 C 7 1 2 1.479784882341 109.07243745 251.94296816 C 11 7 1 1.490860996082 107.75512661 37.38082865 C 4 1 2 1.471820245460 112.40178479 331.22871707 C 6 1 2 1.479374525373 103.37583670 133.11348574 C 14 6 1 1.489150699407 108.97207864 309.80596871 C 5 1 2 1.472222580807 110.30886861 20.26365889 C 7 1 2 1.478376950133 107.73957879 11.67329499 C 5 1 2 1.481806793675 110.72826827 144.61272734 C 18 5 1 1.503646565246 116.17924569 300.87887795 C 4 1 2 1.481096328606 110.74200467 205.65209361 H 11 7 1 1.102130475106 109.20495436 158.05433640 H 11 7 1 1.096872923277 108.48870169 275.10916963 H 12 11 7 1.096866849969 111.44290143 64.26924491 H 12 11 7 1.102612224394 111.55504582 184.50295866 H 20 4 1 1.103977655710 105.94310224 182.08512323 H 20 4 1 1.098628287705 108.28758380 296.59512564 H 19 18 5 1.099119950593 112.29506354 299.08629424 H 19 18 5 1.101794482172 106.08045639 184.79139010 H 18 5 1 1.103525897544 106.02969562 179.03588423 H 18 5 1 1.101120635109 107.67357192 64.98469371 H 15 14 6 1.096127337239 111.66504242 296.97977867 H 15 14 6 1.100637664992 111.11231406 177.29063621 H 14 6 1 1.102626605073 109.03393736 188.05825988 H 14 6 1 1.100088262639 108.40440904 71.54867358 H 9 6 1 1.095339314200 108.73297415 98.38134056 H 9 6 1 1.101252867079 109.11216112 215.40883786 H 10 7 1 1.102631330829 109.63800561 184.18932203 H 10 7 1 1.099765548733 107.86082723 67.63823283 H 17 7 1 1.095243772621 109.82528906 289.42212353 H 17 7 1 1.094387814212 111.81776802 50.05367005 H 17 7 1 1.102825678306 107.64506639 170.09296033 H 13 4 1 1.095038033260 111.68742726 294.49960490 H 13 4 1 1.096616420340 109.62565867 56.41585988 H 13 4 1 1.103879670483 107.86597912 175.66471489 H 16 5 1 1.094086722501 111.64386095 64.24654276 H 16 5 1 1.104432356045 108.10904989 183.42650241 H 16 5 1 1.097535599245 109.86933640 302.05589898 H 8 6 1 1.104283408972 107.90381871 177.78662047 H 8 6 1 1.096138028933 109.55046021 296.86716035 H 8 6 1 1.096095387040 111.48055872 57.75612446 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.261474146380 0.00000000 0.00000000 H 2 1 0 1.833229719252 135.40732632 0.00000000 N 1 2 3 3.927552303153 98.29913147 88.10839515 N 1 2 3 3.942520899607 108.80286615 349.38385576 N 1 2 3 3.913021198103 102.01515038 260.83760336 N 1 2 3 3.820535357141 105.85341121 175.18919424 C 6 1 2 2.782617112999 110.88219139 12.59757031 C 6 1 2 2.816017955455 109.97777351 250.71838485 C 7 1 2 2.792929409371 105.19959433 131.76052598 C 7 1 2 2.796388164742 109.07243745 251.94296816 C 11 7 1 2.817318986340 107.75512661 37.38082865 C 4 1 2 2.781337182280 112.40178479 331.22871707 C 6 1 2 2.795612702454 103.37583670 133.11348574 C 14 6 1 2.814086994016 108.97207864 309.80596871 C 5 1 2 2.782097485899 110.30886861 20.26365889 C 7 1 2 2.793727558452 107.73957879 11.67329499 C 5 1 2 2.800209023429 110.72826827 144.61272734 C 18 5 1 2.841480210526 116.17924569 300.87887795 C 4 1 2 2.798866439021 110.74200467 205.65209361 H 11 7 1 2.082724761799 109.20495436 158.05433640 H 11 7 1 2.072789428707 108.48870169 275.10916963 H 12 11 7 2.072777951819 111.44290143 64.26924491 H 12 11 7 2.083635136019 111.55504582 184.50295866 H 20 4 1 2.086215427261 105.94310224 182.08512323 H 20 4 1 2.076106586741 108.28758380 296.59512564 H 19 18 5 2.077035694950 112.29506354 299.08629424 H 19 18 5 2.082089827172 106.08045639 184.79139010 H 18 5 1 2.085361728048 106.02969562 179.03588423 H 18 5 1 2.080816440765 107.67357192 64.98469371 H 15 14 6 2.071380475286 111.66504242 296.97977867 H 15 14 6 2.079903759514 111.11231406 177.29063621 H 14 6 1 2.083662311564 109.03393736 188.05825988 H 14 6 1 2.078865539530 108.40440904 71.54867358 H 9 6 1 2.069891327556 108.73297415 98.38134056 H 9 6 1 2.081066322975 109.11216112 215.40883786 H 10 7 1 2.083671241949 109.63800561 184.18932203 H 10 7 1 2.078255698628 107.86082723 67.63823283 H 17 7 1 2.069710780137 109.82528906 289.42212353 H 17 7 1 2.068093253162 111.81776802 50.05367005 H 17 7 1 2.084038505454 107.64506639 170.09296033 H 13 4 1 2.069321989089 111.68742726 294.49960490 H 13 4 1 2.072304708404 109.62565867 56.41585988 H 13 4 1 2.086030262017 107.86597912 175.66471489 H 16 5 1 2.067524272287 111.64386095 64.24654276 H 16 5 1 2.087074686367 108.10904989 183.42650241 H 16 5 1 2.074041704803 109.86933640 302.05589898 H 8 6 1 2.086793217190 107.90381871 177.78662047 H 8 6 1 2.071400679659 109.55046021 296.86716035 H 8 6 1 2.071320098159 111.48055872 57.75612446 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Co : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Co 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 7C basis set group => 5 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 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Co : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Co 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 7C basis set group => 5 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 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 ************************************************************ * 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 ... 421 # of primitive gaussian functions ... 781 # of contracted shells ... 215 # of contracted basis functions ... 467 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 715 # of primitive gaussian functions ... 1863 # of contracted shells ... 448 # of contracted aux-basis functions ... 1312 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.81 Integral package used ... LIBINT One Electron 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 ( 0.004 sec) 21092 of 23220 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.022 sec) Shell pair data done in ( 0.030 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.269 sec ( 0.021 min) One electron matrix time ... 0.287 sec ( 0.005 min) = 22.6% Schwartz matrix evaluation time ... 0.396 sec ( 0.007 min) = 31.2% Two index repulsion integral time ... 0.062 sec ( 0.001 min) = 4.9% Cholesky decomposition of V ... 0.460 sec ( 0.008 min) = 36.3% 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 .... 1312 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 029_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 4 Number of Electrons NEL .... 169 Basis Dimension Dim .... 467 Nuclear Repulsion ENuc .... 2422.9007701118 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.060e-04 Time for diagonalization ... 0.960 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.058 sec Total time needed ... 1.020 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 029_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.3 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) ... 57578 ( 0.0 sec) # of grid points (after weights+screening) ... 49423 ( 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 ... 49423 Total number of batches ... 799 Average number of points per batch ... 61 Average number of grid points per atom ... 988 Average number of shells per batch ... 172.82 (80.38%) Average number of basis functions per batch ... 388.90 (83.28%) Average number of large shells per batch ... 129.37 (74.86%) Average number of large basis fcns per batch ... 284.59 (73.18%) Maximum spatial batch extension ... 8.74, 9.21, 10.65 au Average spatial batch extension ... 0.12, 0.12, 0.12 au Time for grid setup = 0.244 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) ... 21370 ( 0.0 sec) # of grid points (after weights+screening) ... 18494 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18494 Total number of batches ... 312 Average number of points per batch ... 59 Average number of grid points per atom ... 370 Average number of shells per batch ... 173.38 (80.64%) Average number of basis functions per batch ... 391.67 (83.87%) Average number of large shells per batch ... 131.76 (76.00%) Average number of large basis fcns per batch ... 291.19 (74.35%) Maximum spatial batch extension ... 4.43, 5.89, 5.75 au Average spatial batch extension ... 0.14, 0.14, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 27478 ( 0.0 sec) # of grid points (after weights+screening) ... 23724 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 23724 Total number of batches ... 393 Average number of points per batch ... 60 Average number of grid points per atom ... 474 Average number of shells per batch ... 170.69 (79.39%) Average number of basis functions per batch ... 384.77 (82.39%) Average number of large shells per batch ... 129.23 (75.71%) Average number of large basis fcns per batch ... 284.15 (73.85%) Maximum spatial batch extension ... 5.10, 6.08, 6.21 au Average spatial batch extension ... 0.15, 0.16, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 49764 ( 0.0 sec) # of grid points (after weights+screening) ... 42874 ( 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 ... 42874 Total number of batches ... 698 Average number of points per batch ... 61 Average number of grid points per atom ... 857 Average number of shells per batch ... 174.47 (81.15%) Average number of basis functions per batch ... 394.16 (84.40%) Average number of large shells per batch ... 131.44 (75.34%) Average number of large basis fcns per batch ... 290.69 (73.75%) Maximum spatial batch extension ... 9.21, 10.10, 13.48 au Average spatial batch extension ... 0.11, 0.11, 0.11 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.958 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 Co used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1271 GEPOL Volume ... 2337.0431 GEPOL Surface-area ... 990.5324 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2188.42513892 -2188.4251389235 0.000003 0.000003 0.000001 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) ... 226670 ( 0.0 sec) # of grid points (after weights+screening) ... 189582 ( 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 ... 0.6 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 189582 Total number of batches ... 2987 Average number of points per batch ... 63 Average number of grid points per atom ... 3792 Average number of shells per batch ... 163.04 (75.83%) Average number of basis functions per batch ... 361.01 (77.30%) Average number of large shells per batch ... 118.60 (72.74%) Average number of large basis fcns per batch ... 256.53 (71.06%) Maximum spatial batch extension ... 6.04, 6.68, 8.76 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.2 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.001455664 Integrated number of electrons ... 169.000849092 Previous integrated no of electrons ... 169.011326007 Old exchange energy = -19.728613524 Eh New exchange energy = -19.728428870 Eh Exchange energy change after final integration = 0.000184654 Eh Total energy after final integration = -2188.423498605 Eh Final COS-X integration done in = 8.777 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2188.42349861 Eh -59550.03086 eV Components: Nuclear Repulsion : 2422.90077011 Eh 65930.48180 eV Electronic Energy : -4611.32426872 Eh -125480.51266 eV One Electron Energy: -7759.01865829 Eh -211133.63152 eV Two Electron Energy: 3147.69438958 Eh 85653.11886 eV CPCM Dielectric : -0.54573446 Eh -14.85019 eV Virial components: Potential Energy : -4369.05187957 Eh -118887.94579 eV Kinetic Energy : 2180.62838097 Eh 59337.91493 eV Virial Ratio : 2.00357471 DFT components: N(Alpha) : 86.000424577787 electrons N(Beta) : 83.000424514087 electrons N(Total) : 169.000849091874 electrons E(X) : -148.362573054205 Eh E(C) : -7.057396244810 Eh E(XC) : -155.419969299015 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02319005 Charge-correction : 0.00806856 Eh 0.21956 eV Free-energy (cav+disp) : 0.00509500 Eh 0.13864 eV Corrected G(solv) : -2188.41033505 Eh -59549.67266 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9113e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7510e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3922e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4678e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (029_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (029_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (029_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 : 3.860711 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.110711 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.976860 -7536.9235 1 1.0000 -32.853975 -894.0021 2 1.0000 -28.555965 -777.0473 3 1.0000 -28.535100 -776.4795 4 1.0000 -28.533093 -776.4249 5 1.0000 -19.044482 -518.2267 6 1.0000 -14.308870 -389.3641 7 1.0000 -14.305029 -389.2596 8 1.0000 -14.303485 -389.2176 9 1.0000 -14.301476 -389.1629 10 1.0000 -10.134677 -275.7786 11 1.0000 -10.133184 -275.7379 12 1.0000 -10.130309 -275.6597 13 1.0000 -10.129261 -275.6312 14 1.0000 -10.129179 -275.6290 15 1.0000 -10.127472 -275.5825 16 1.0000 -10.125780 -275.5365 17 1.0000 -10.125756 -275.5358 18 1.0000 -10.115069 -275.2450 19 1.0000 -10.113409 -275.1999 20 1.0000 -10.112172 -275.1662 21 1.0000 -10.110087 -275.1095 22 1.0000 -10.084995 -274.4267 23 1.0000 -3.882987 -105.6614 24 1.0000 -2.616313 -71.1935 25 1.0000 -2.569440 -69.9180 26 1.0000 -2.562839 -69.7384 27 1.0000 -1.042220 -28.3603 28 1.0000 -1.021550 -27.7978 29 1.0000 -1.004072 -27.3222 30 1.0000 -0.995541 -27.0901 31 1.0000 -0.980102 -26.6699 32 1.0000 -0.828494 -22.5445 33 1.0000 -0.804374 -21.8881 34 1.0000 -0.792011 -21.5517 35 1.0000 -0.775425 -21.1004 36 1.0000 -0.740730 -20.1563 37 1.0000 -0.728357 -19.8196 38 1.0000 -0.719775 -19.5861 39 1.0000 -0.690578 -18.7916 40 1.0000 -0.677348 -18.4316 41 1.0000 -0.643975 -17.5234 42 1.0000 -0.639671 -17.4063 43 1.0000 -0.611368 -16.6362 44 1.0000 -0.606108 -16.4930 45 1.0000 -0.593631 -16.1535 46 1.0000 -0.572857 -15.5882 47 1.0000 -0.563228 -15.3262 48 1.0000 -0.554681 -15.0936 49 1.0000 -0.545453 -14.8425 50 1.0000 -0.541774 -14.7424 51 1.0000 -0.537635 -14.6298 52 1.0000 -0.521795 -14.1988 53 1.0000 -0.519763 -14.1435 54 1.0000 -0.507539 -13.8108 55 1.0000 -0.504861 -13.7380 56 1.0000 -0.499830 -13.6011 57 1.0000 -0.498879 -13.5752 58 1.0000 -0.486845 -13.2477 59 1.0000 -0.478076 -13.0091 60 1.0000 -0.461343 -12.5538 61 1.0000 -0.459030 -12.4908 62 1.0000 -0.450927 -12.2703 63 1.0000 -0.447719 -12.1831 64 1.0000 -0.436704 -11.8833 65 1.0000 -0.435326 -11.8458 66 1.0000 -0.429827 -11.6962 67 1.0000 -0.426612 -11.6087 68 1.0000 -0.425038 -11.5659 69 1.0000 -0.421876 -11.4798 70 1.0000 -0.419758 -11.4222 71 1.0000 -0.412018 -11.2116 72 1.0000 -0.408597 -11.1185 73 1.0000 -0.405009 -11.0209 74 1.0000 -0.404383 -11.0038 75 1.0000 -0.399900 -10.8818 76 1.0000 -0.396042 -10.7768 77 1.0000 -0.392041 -10.6680 78 1.0000 -0.389659 -10.6032 79 1.0000 -0.383305 -10.4303 80 1.0000 -0.378372 -10.2960 81 1.0000 -0.373263 -10.1570 82 1.0000 -0.367459 -9.9991 83 1.0000 -0.340503 -9.2656 84 1.0000 -0.329158 -8.9568 85 1.0000 -0.325676 -8.8621 86 0.0000 -0.238618 -6.4931 87 0.0000 -0.020459 -0.5567 88 0.0000 -0.002780 -0.0757 89 0.0000 0.017248 0.4693 90 0.0000 0.022229 0.6049 91 0.0000 0.022551 0.6136 92 0.0000 0.026414 0.7188 93 0.0000 0.037037 1.0078 94 0.0000 0.042477 1.1558 95 0.0000 0.042996 1.1700 96 0.0000 0.050470 1.3734 97 0.0000 0.053378 1.4525 98 0.0000 0.057580 1.5668 99 0.0000 0.061049 1.6612 100 0.0000 0.065980 1.7954 101 0.0000 0.074243 2.0202 102 0.0000 0.075892 2.0651 103 0.0000 0.079118 2.1529 104 0.0000 0.083479 2.2716 105 0.0000 0.086128 2.3437 106 0.0000 0.090515 2.4631 107 0.0000 0.095203 2.5906 108 0.0000 0.095608 2.6016 109 0.0000 0.097608 2.6560 110 0.0000 0.105882 2.8812 111 0.0000 0.107838 2.9344 112 0.0000 0.113111 3.0779 113 0.0000 0.113289 3.0828 114 0.0000 0.114761 3.1228 115 0.0000 0.119521 3.2523 116 0.0000 0.125284 3.4092 117 0.0000 0.127879 3.4798 118 0.0000 0.138455 3.7676 119 0.0000 0.140295 3.8176 120 0.0000 0.142819 3.8863 121 0.0000 0.152150 4.1402 122 0.0000 0.153220 4.1693 123 0.0000 0.155099 4.2205 124 0.0000 0.160574 4.3694 125 0.0000 0.167760 4.5650 126 0.0000 0.172102 4.6831 127 0.0000 0.177587 4.8324 128 0.0000 0.187950 5.1144 129 0.0000 0.192171 5.2292 130 0.0000 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0.641086 17.4448 193 0.0000 0.643277 17.5045 194 0.0000 0.644662 17.5421 195 0.0000 0.651303 17.7229 196 0.0000 0.655059 17.8251 197 0.0000 0.657848 17.9010 198 0.0000 0.659048 17.9336 199 0.0000 0.661428 17.9984 200 0.0000 0.669742 18.2246 201 0.0000 0.672885 18.3101 202 0.0000 0.674767 18.3613 203 0.0000 0.680593 18.5199 204 0.0000 0.681357 18.5407 205 0.0000 0.690160 18.7802 206 0.0000 0.695700 18.9310 207 0.0000 0.705701 19.2031 208 0.0000 0.711396 19.3581 209 0.0000 0.717551 19.5255 210 0.0000 0.725584 19.7441 211 0.0000 0.733355 19.9556 212 0.0000 0.736240 20.0341 213 0.0000 0.744316 20.2539 214 0.0000 0.749448 20.3935 215 0.0000 0.757816 20.6212 216 0.0000 0.767657 20.8890 217 0.0000 0.781361 21.2619 218 0.0000 0.785164 21.3654 219 0.0000 0.793146 21.5826 220 0.0000 0.799469 21.7547 221 0.0000 0.816801 22.2263 222 0.0000 0.820419 22.3247 223 0.0000 0.831022 22.6133 224 0.0000 0.832673 22.6582 225 0.0000 0.848927 23.1005 226 0.0000 0.853974 23.2378 227 0.0000 0.887190 24.1417 228 0.0000 0.900544 24.5051 229 0.0000 0.903723 24.5916 230 0.0000 0.922666 25.1070 231 0.0000 0.927509 25.2388 232 0.0000 0.941498 25.6195 233 0.0000 0.950186 25.8559 234 0.0000 0.959056 26.0972 235 0.0000 0.980431 26.6789 236 0.0000 1.003264 27.3002 237 0.0000 1.024847 27.8875 238 0.0000 1.040195 28.3051 239 0.0000 1.043034 28.3824 240 0.0000 1.053973 28.6801 241 0.0000 1.063712 28.9451 242 0.0000 1.071053 29.1448 243 0.0000 1.085274 29.5318 244 0.0000 1.096013 29.8240 245 0.0000 1.103397 30.0250 246 0.0000 1.120572 30.4923 247 0.0000 1.151630 31.3375 248 0.0000 1.163957 31.6729 249 0.0000 1.168419 31.7943 250 0.0000 1.182139 32.1676 251 0.0000 1.193218 32.4691 252 0.0000 1.201830 32.7035 253 0.0000 1.214569 33.0501 254 0.0000 1.246649 33.9230 255 0.0000 1.271263 34.5928 256 0.0000 1.278528 34.7905 257 0.0000 1.312296 35.7094 258 0.0000 1.314255 35.7627 259 0.0000 1.318425 35.8762 260 0.0000 1.350991 36.7623 261 0.0000 1.391469 37.8638 262 0.0000 1.423385 38.7323 263 0.0000 1.430678 38.9307 264 0.0000 1.446610 39.3643 265 0.0000 1.481432 40.3118 266 0.0000 1.489380 40.5281 267 0.0000 1.502282 40.8792 268 0.0000 1.525307 41.5057 269 0.0000 1.545962 42.0678 270 0.0000 1.550622 42.1946 271 0.0000 1.559296 42.4306 272 0.0000 1.569234 42.7010 273 0.0000 1.585210 43.1358 274 0.0000 1.587698 43.2035 275 0.0000 1.592330 43.3295 276 0.0000 1.606935 43.7269 277 0.0000 1.611892 43.8618 278 0.0000 1.633662 44.4542 279 0.0000 1.644483 44.7487 280 0.0000 1.651388 44.9366 281 0.0000 1.659220 45.1497 282 0.0000 1.684739 45.8441 283 0.0000 1.705747 46.4157 284 0.0000 1.720624 46.8206 285 0.0000 1.748450 47.5777 286 0.0000 1.756640 47.8006 287 0.0000 1.774500 48.2866 288 0.0000 1.790336 48.7175 289 0.0000 1.805341 49.1258 290 0.0000 1.820600 49.5410 291 0.0000 1.826251 49.6948 292 0.0000 1.844838 50.2006 293 0.0000 1.845670 50.2232 294 0.0000 1.861351 50.6499 295 0.0000 1.876284 51.0563 296 0.0000 1.887279 51.3555 297 0.0000 1.909420 51.9580 298 0.0000 1.913508 52.0692 299 0.0000 1.928523 52.4778 300 0.0000 1.943186 52.8768 301 0.0000 1.944187 52.9040 302 0.0000 1.957059 53.2543 303 0.0000 1.964433 53.4549 304 0.0000 1.967152 53.5289 305 0.0000 1.985918 54.0396 306 0.0000 1.992611 54.2217 307 0.0000 1.994421 54.2710 308 0.0000 2.002214 54.4830 309 0.0000 2.010079 54.6970 310 0.0000 2.012000 54.7493 311 0.0000 2.020027 54.9677 312 0.0000 2.032414 55.3048 313 0.0000 2.058204 56.0066 314 0.0000 2.060345 56.0648 315 0.0000 2.064836 56.1870 316 0.0000 2.071876 56.3786 317 0.0000 2.075854 56.4869 318 0.0000 2.090024 56.8724 319 0.0000 2.091944 56.9247 320 0.0000 2.101536 57.1857 321 0.0000 2.107145 57.3383 322 0.0000 2.120289 57.6960 323 0.0000 2.132369 58.0247 324 0.0000 2.136056 58.1250 325 0.0000 2.150169 58.5091 326 0.0000 2.164108 58.8884 327 0.0000 2.185583 59.4727 328 0.0000 2.207061 60.0572 329 0.0000 2.218319 60.3635 330 0.0000 2.223967 60.5172 331 0.0000 2.229441 60.6662 332 0.0000 2.262391 61.5628 333 0.0000 2.280300 62.0501 334 0.0000 2.284950 62.1767 335 0.0000 2.311192 62.8907 336 0.0000 2.323476 63.2250 337 0.0000 2.348791 63.9138 338 0.0000 2.356837 64.1328 339 0.0000 2.370346 64.5004 340 0.0000 2.379065 64.7377 341 0.0000 2.396579 65.2142 342 0.0000 2.400593 65.3234 343 0.0000 2.405061 65.4450 344 0.0000 2.417252 65.7768 345 0.0000 2.446357 66.5688 346 0.0000 2.466175 67.1080 347 0.0000 2.488261 67.7090 348 0.0000 2.539080 69.0919 349 0.0000 2.545631 69.2701 350 0.0000 2.574053 70.0435 351 0.0000 2.601435 70.7886 352 0.0000 2.619794 71.2882 353 0.0000 2.641028 71.8660 354 0.0000 2.656276 72.2809 355 0.0000 2.680997 72.9536 356 0.0000 2.704525 73.5939 357 0.0000 2.727456 74.2178 358 0.0000 2.743372 74.6509 359 0.0000 2.768436 75.3330 360 0.0000 2.770293 75.3835 361 0.0000 2.792247 75.9809 362 0.0000 2.816233 76.6336 363 0.0000 2.856262 77.7228 364 0.0000 2.873215 78.1842 365 0.0000 2.876553 78.2750 366 0.0000 2.903847 79.0177 367 0.0000 2.927212 79.6535 368 0.0000 2.950148 80.2776 369 0.0000 2.963215 80.6332 370 0.0000 2.986632 81.2704 371 0.0000 3.010925 81.9314 372 0.0000 3.025793 82.3360 373 0.0000 3.029592 82.4394 374 0.0000 3.062291 83.3292 375 0.0000 3.220882 87.6447 376 0.0000 3.340955 90.9120 377 0.0000 3.351339 91.1946 378 0.0000 3.678531 100.0979 379 0.0000 3.795462 103.2798 380 0.0000 3.798355 103.3585 381 0.0000 3.832178 104.2789 382 0.0000 3.861912 105.0880 383 0.0000 3.905787 106.2819 384 0.0000 3.938928 107.1837 385 0.0000 3.949260 107.4648 386 0.0000 3.982160 108.3601 387 0.0000 3.998019 108.7916 388 0.0000 4.026817 109.5753 389 0.0000 4.037190 109.8575 390 0.0000 4.043052 110.0170 391 0.0000 4.052748 110.2809 392 0.0000 4.063347 110.5693 393 0.0000 4.104944 111.7012 394 0.0000 4.119672 112.1020 395 0.0000 4.123058 112.1941 396 0.0000 4.136568 112.5617 397 0.0000 4.140871 112.6788 398 0.0000 4.143743 112.7570 399 0.0000 4.154772 113.0571 400 0.0000 4.164174 113.3129 401 0.0000 4.176403 113.6457 402 0.0000 4.179376 113.7266 403 0.0000 4.189218 113.9944 404 0.0000 4.200557 114.3030 405 0.0000 4.222247 114.8932 406 0.0000 4.253637 115.7473 407 0.0000 4.285714 116.6202 408 0.0000 4.288066 116.6842 409 0.0000 4.407518 119.9347 410 0.0000 4.562979 124.1650 411 0.0000 4.582002 124.6826 412 0.0000 4.595308 125.0447 413 0.0000 4.626398 125.8907 414 0.0000 4.653740 126.6347 415 0.0000 4.678561 127.3101 416 0.0000 4.705402 128.0405 417 0.0000 4.712481 128.2331 418 0.0000 4.746801 129.1670 419 0.0000 4.749357 129.2366 420 0.0000 4.756795 129.4390 421 0.0000 4.766683 129.7080 422 0.0000 4.930109 134.1551 423 0.0000 4.939964 134.4233 424 0.0000 4.953859 134.8013 425 0.0000 4.965691 135.1233 426 0.0000 4.976912 135.4287 427 0.0000 4.984917 135.6465 428 0.0000 4.994474 135.9066 429 0.0000 5.008870 136.2983 430 0.0000 5.020172 136.6058 431 0.0000 5.029461 136.8586 432 0.0000 5.070698 137.9807 433 0.0000 5.076390 138.1356 434 0.0000 5.082119 138.2915 435 0.0000 5.125034 139.4593 436 0.0000 5.146635 140.0471 437 0.0000 5.226440 142.2187 438 0.0000 5.326673 144.9462 439 0.0000 5.535624 150.6320 440 0.0000 6.122875 166.6119 441 0.0000 6.244096 169.9105 442 0.0000 6.358587 173.0260 443 0.0000 6.431800 175.0182 444 0.0000 6.741744 183.4522 445 0.0000 7.012737 190.8263 446 0.0000 9.794090 266.5107 447 0.0000 9.800870 266.6952 448 0.0000 9.804346 266.7898 449 0.0000 9.806210 266.8405 450 0.0000 9.813107 267.0282 451 0.0000 9.826567 267.3945 452 0.0000 9.832645 267.5599 453 0.0000 9.844328 267.8778 454 0.0000 9.875347 268.7218 455 0.0000 10.357145 281.8323 456 0.0000 10.413234 283.3585 457 0.0000 10.424397 283.6623 458 0.0000 10.491808 285.4966 459 0.0000 10.562226 287.4128 460 0.0000 10.564641 287.4785 461 0.0000 10.794282 293.7273 462 0.0000 31.974669 870.0750 463 0.0000 32.035859 871.7400 464 0.0000 32.103372 873.5772 465 0.0000 32.196782 876.1190 466 0.0000 43.912887 1194.9304 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.356376 2.305204 1 O : -0.429793 0.648095 2 H : 0.404030 0.008375 3 N : -0.823016 -0.025422 4 N : -0.814661 0.054291 5 N : -0.872155 -0.020845 6 N : -0.895905 0.044809 7 C : -0.023936 0.002576 8 C : 0.121127 0.000693 9 C : 0.137080 -0.002227 10 C : 0.104540 -0.001519 11 C : 0.131702 -0.000359 12 C : -0.052181 0.004355 13 C : 0.104241 -0.000791 14 C : 0.115598 -0.001916 15 C : -0.060165 0.002711 16 C : -0.017152 0.002182 17 C : 0.054461 -0.002898 18 C : -0.180109 -0.001146 19 C : 0.055715 -0.003547 20 H : 0.189810 0.002375 21 H : 0.183555 0.000209 22 H : 0.178371 0.000002 23 H : 0.182976 -0.001041 24 H : 0.182099 -0.006963 25 H : 0.166076 0.000138 26 H : 0.176655 0.000070 27 H : 0.173677 0.000106 28 H : 0.178989 0.001093 29 H : 0.171421 0.000713 30 H : 0.180871 0.000096 31 H : 0.185526 0.001965 32 H : 0.187460 -0.002337 33 H : 0.183939 0.000106 34 H : 0.179275 0.000132 35 H : 0.191433 -0.001848 36 H : 0.185231 0.005539 37 H : 0.180922 0.000802 38 H : 0.199884 0.000099 39 H : 0.203791 0.000945 40 H : 0.185835 0.002518 41 H : 0.188562 -0.001273 42 H : 0.204897 -0.000804 43 H : 0.187603 -0.009004 44 H : 0.189777 -0.000172 45 H : 0.190436 0.003091 46 H : 0.192801 0.000331 47 H : 0.190202 -0.008041 48 H : 0.194235 -0.000758 49 H : 0.197896 -0.000712 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.679061 s : 6.679061 pz : 4.198440 p : 12.521926 px : 4.160993 py : 4.162493 dz2 : 1.356911 d : 7.435238 dxz : 1.457896 dyz : 1.386072 dx2y2 : 1.282895 dxy : 1.951463 f0 : 0.002155 f : 0.007343 f+1 : 0.001399 f-1 : 0.001131 f+2 : 0.000647 f-2 : 0.000126 f+3 : 0.000987 f-3 : 0.000898 g0 : 0.000018 g : 0.000055 g+1 : 0.000012 g-1 : 0.000011 g+2 : 0.000002 g-2 : 0.000004 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000003 g-4 : 0.000002 1 O s : 3.804982 s : 3.804982 pz : 1.424204 p : 4.606771 px : 1.604848 py : 1.577719 dz2 : 0.003662 d : 0.016465 dxz : 0.002624 dyz : 0.007161 dx2y2 : 0.002021 dxy : 0.000997 f0 : 0.000374 f : 0.001575 f+1 : 0.000289 f-1 : 0.000573 f+2 : 0.000248 f-2 : 0.000044 f+3 : 0.000012 f-3 : 0.000036 2 H s : 0.548693 s : 0.548693 pz : 0.019269 p : 0.047278 px : 0.012189 py : 0.015820 3 N s : 3.545486 s : 3.545486 pz : 1.376969 p : 4.174205 px : 1.452494 py : 1.344742 dz2 : 0.024065 d : 0.100130 dxz : 0.017957 dyz : 0.022152 dx2y2 : 0.018464 dxy : 0.017492 f0 : 0.000776 f : 0.003195 f+1 : 0.000390 f-1 : 0.000281 f+2 : 0.000684 f-2 : 0.000284 f+3 : 0.000359 f-3 : 0.000423 4 N s : 3.539228 s : 3.539228 pz : 1.370271 p : 4.173339 px : 1.333242 py : 1.469826 dz2 : 0.023097 d : 0.098923 dxz : 0.021888 dyz : 0.018470 dx2y2 : 0.018570 dxy : 0.016899 f0 : 0.000652 f : 0.003171 f+1 : 0.000297 f-1 : 0.000430 f+2 : 0.000668 f-2 : 0.000387 f+3 : 0.000305 f-3 : 0.000432 5 N s : 3.544942 s : 3.544942 pz : 1.397959 p : 4.223923 px : 1.440132 py : 1.385831 dz2 : 0.021976 d : 0.099975 dxz : 0.017204 dyz : 0.025076 dx2y2 : 0.017548 dxy : 0.018172 f0 : 0.000414 f : 0.003315 f+1 : 0.000315 f-1 : 0.000725 f+2 : 0.000569 f-2 : 0.000521 f+3 : 0.000370 f-3 : 0.000401 6 N s : 3.563473 s : 3.563473 pz : 1.424821 p : 4.225669 px : 1.357977 py : 1.442871 dz2 : 0.022186 d : 0.103363 dxz : 0.024624 dyz : 0.016826 dx2y2 : 0.019247 dxy : 0.020481 f0 : 0.000333 f : 0.003400 f+1 : 0.000749 f-1 : 0.000349 f+2 : 0.000610 f-2 : 0.000533 f+3 : 0.000455 f-3 : 0.000372 7 C s : 3.012667 s : 3.012667 pz : 0.878050 p : 2.969885 px : 0.983336 py : 1.108499 dz2 : 0.007955 d : 0.041384 dxz : 0.010717 dyz : 0.009947 dx2y2 : 0.010777 dxy : 0.001987 8 C s : 2.918963 s : 2.918963 pz : 0.993124 p : 2.912663 px : 1.071843 py : 0.847696 dz2 : 0.004249 d : 0.047247 dxz : 0.010958 dyz : 0.012773 dx2y2 : 0.011402 dxy : 0.007866 9 C s : 2.949389 s : 2.949389 pz : 0.964612 p : 2.864090 px : 0.851972 py : 1.047506 dz2 : 0.006413 d : 0.049441 dxz : 0.015318 dyz : 0.010072 dx2y2 : 0.011437 dxy : 0.006201 10 C s : 2.938530 s : 2.938530 pz : 1.044742 p : 2.908551 px : 0.784076 py : 1.079733 dz2 : 0.011783 d : 0.048380 dxz : 0.010010 dyz : 0.005004 dx2y2 : 0.013781 dxy : 0.007801 11 C s : 2.925984 s : 2.925984 pz : 1.053996 p : 2.893977 px : 1.054805 py : 0.785176 dz2 : 0.010884 d : 0.048338 dxz : 0.006360 dyz : 0.008179 dx2y2 : 0.014292 dxy : 0.008622 12 C s : 3.033924 s : 3.033924 pz : 0.922508 p : 2.976948 px : 1.000746 py : 1.053694 dz2 : 0.009830 d : 0.041309 dxz : 0.008555 dyz : 0.008409 dx2y2 : 0.011057 dxy : 0.003457 13 C s : 2.942424 s : 2.942424 pz : 0.975012 p : 2.903872 px : 1.057239 py : 0.871622 dz2 : 0.008723 d : 0.049463 dxz : 0.007291 dyz : 0.014452 dx2y2 : 0.012386 dxy : 0.006610 14 C s : 2.921246 s : 2.921246 pz : 1.048826 p : 2.915459 px : 0.795141 py : 1.071491 dz2 : 0.007188 d : 0.047697 dxz : 0.008978 dyz : 0.009677 dx2y2 : 0.013513 dxy : 0.008341 15 C s : 3.037329 s : 3.037329 pz : 0.915973 p : 2.981411 px : 1.091988 py : 0.973451 dz2 : 0.008562 d : 0.041425 dxz : 0.007961 dyz : 0.010594 dx2y2 : 0.011431 dxy : 0.002877 16 C s : 3.006139 s : 3.006139 pz : 0.909420 p : 2.970448 px : 1.112690 py : 0.948339 dz2 : 0.005860 d : 0.040565 dxz : 0.010575 dyz : 0.011438 dx2y2 : 0.010047 dxy : 0.002645 17 C s : 2.959525 s : 2.959525 pz : 0.900239 p : 2.936033 px : 0.995375 py : 1.040419 dz2 : 0.009105 d : 0.049981 dxz : 0.014454 dyz : 0.008965 dx2y2 : 0.010770 dxy : 0.006687 18 C s : 3.017777 s : 3.017777 pz : 1.095885 p : 3.125093 px : 1.006890 py : 1.022318 dz2 : 0.006449 d : 0.037240 dxz : 0.005975 dyz : 0.007025 dx2y2 : 0.009204 dxy : 0.008587 19 C s : 2.966157 s : 2.966157 pz : 0.876736 p : 2.928494 px : 1.041827 py : 1.009932 dz2 : 0.010501 d : 0.049634 dxz : 0.007034 dyz : 0.015205 dx2y2 : 0.010832 dxy : 0.006061 20 H s : 0.810190 s : 0.810190 21 H s : 0.816445 s : 0.816445 22 H s : 0.821629 s : 0.821629 23 H s : 0.817024 s : 0.817024 24 H s : 0.817901 s : 0.817901 25 H s : 0.833924 s : 0.833924 26 H s : 0.823345 s : 0.823345 27 H s : 0.826323 s : 0.826323 28 H s : 0.821011 s : 0.821011 29 H s : 0.828579 s : 0.828579 30 H s : 0.819129 s : 0.819129 31 H s : 0.814474 s : 0.814474 32 H s : 0.812540 s : 0.812540 33 H s : 0.816061 s : 0.816061 34 H s : 0.820725 s : 0.820725 35 H s : 0.808567 s : 0.808567 36 H s : 0.814769 s : 0.814769 37 H s : 0.819078 s : 0.819078 38 H s : 0.800116 s : 0.800116 39 H s : 0.796209 s : 0.796209 40 H s : 0.814165 s : 0.814165 41 H s : 0.811438 s : 0.811438 42 H s : 0.795103 s : 0.795103 43 H s : 0.812397 s : 0.812397 44 H s : 0.810223 s : 0.810223 45 H s : 0.809564 s : 0.809564 46 H s : 0.807199 s : 0.807199 47 H s : 0.809798 s : 0.809798 48 H s : 0.805765 s : 0.805765 49 H s : 0.802104 s : 0.802104 SPIN 0 Cos : 0.031563 s : 0.031563 pz : 0.047401 p : 0.043502 px : -0.002245 py : -0.001654 dz2 : 0.652869 d : 2.229616 dxz : 0.583670 dyz : 0.683966 dx2y2 : 0.291894 dxy : 0.017217 f0 : 0.000065 f : 0.000506 f+1 : 0.000288 f-1 : 0.000127 f+2 : -0.000100 f-2 : -0.000000 f+3 : 0.000058 f-3 : 0.000067 g0 : 0.000003 g : 0.000017 g+1 : 0.000004 g-1 : 0.000004 g+2 : 0.000000 g-2 : 0.000004 g+3 : 0.000000 g-3 : 0.000001 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.023132 s : 0.023132 pz : 0.145396 p : 0.622915 px : 0.334447 py : 0.143073 dz2 : 0.001352 d : 0.002151 dxz : 0.000055 dyz : 0.000676 dx2y2 : 0.000035 dxy : 0.000033 f0 : 0.000003 f : -0.000103 f+1 : -0.000059 f-1 : -0.000012 f+2 : -0.000028 f-2 : 0.000007 f+3 : -0.000004 f-3 : -0.000011 2 H s : 0.004320 s : 0.004320 pz : 0.000546 p : 0.004055 px : 0.002471 py : 0.001037 3 N s : -0.001117 s : -0.001117 pz : -0.001877 p : -0.024562 px : -0.021213 py : -0.001472 dz2 : 0.000006 d : 0.000207 dxz : 0.000459 dyz : 0.000033 dx2y2 : 0.000047 dxy : -0.000337 f0 : 0.000012 f : 0.000050 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000020 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000001 4 N s : 0.008436 s : 0.008436 pz : 0.004319 p : 0.045584 px : 0.000127 py : 0.041138 dz2 : -0.000019 d : 0.000217 dxz : -0.000028 dyz : 0.000722 dx2y2 : -0.000174 dxy : -0.000284 f0 : 0.000017 f : 0.000054 f+1 : -0.000002 f-1 : 0.000014 f+2 : 0.000018 f-2 : 0.000003 f+3 : -0.000009 f-3 : 0.000014 5 N s : -0.000105 s : -0.000105 pz : -0.002595 p : -0.021041 px : -0.018311 py : -0.000135 dz2 : -0.000027 d : 0.000246 dxz : 0.000478 dyz : -0.000026 dx2y2 : 0.000132 dxy : -0.000311 f0 : 0.000012 f : 0.000055 f+1 : 0.000011 f-1 : -0.000000 f+2 : 0.000022 f-2 : -0.000001 f+3 : 0.000010 f-3 : 0.000001 6 N s : 0.008954 s : 0.008954 pz : 0.002520 p : 0.035380 px : 0.001093 py : 0.031766 dz2 : -0.000025 d : 0.000383 dxz : -0.000047 dyz : 0.000714 dx2y2 : 0.000032 dxy : -0.000291 f0 : 0.000018 f : 0.000092 f+1 : 0.000002 f-1 : 0.000028 f+2 : 0.000033 f-2 : -0.000002 f+3 : -0.000010 f-3 : 0.000023 7 C s : 0.000258 s : 0.000258 pz : 0.002358 p : 0.002680 px : -0.000196 py : 0.000518 dz2 : -0.000084 d : -0.000362 dxz : -0.000009 dyz : -0.000003 dx2y2 : -0.000261 dxy : -0.000005 8 C s : -0.000021 s : -0.000021 pz : -0.000884 p : 0.000817 px : 0.001336 py : 0.000366 dz2 : -0.000012 d : -0.000104 dxz : 0.000016 dyz : 0.000010 dx2y2 : -0.000099 dxy : -0.000019 9 C s : -0.000925 s : -0.000925 pz : -0.000796 p : -0.001732 px : -0.000883 py : -0.000053 dz2 : 0.000020 d : 0.000430 dxz : 0.000027 dyz : 0.000196 dx2y2 : 0.000060 dxy : 0.000127 10 C s : -0.001212 s : -0.001212 pz : 0.000286 p : -0.000538 px : -0.000676 py : -0.000148 dz2 : 0.000008 d : 0.000231 dxz : 0.000027 dyz : 0.000014 dx2y2 : -0.000030 dxy : 0.000213 11 C s : 0.000549 s : 0.000549 pz : -0.001079 p : -0.000861 px : 0.002368 py : -0.002150 dz2 : -0.000001 d : -0.000046 dxz : 0.000019 dyz : 0.000016 dx2y2 : -0.000148 dxy : 0.000067 12 C s : 0.000807 s : 0.000807 pz : 0.004096 p : 0.003964 px : -0.000491 py : 0.000360 dz2 : -0.000095 d : -0.000416 dxz : -0.000007 dyz : 0.000014 dx2y2 : -0.000323 dxy : -0.000005 13 C s : 0.000442 s : 0.000442 pz : 0.000394 p : -0.001169 px : -0.000918 py : -0.000645 dz2 : 0.000026 d : -0.000064 dxz : -0.000016 dyz : -0.000012 dx2y2 : -0.000111 dxy : 0.000050 14 C s : -0.000276 s : -0.000276 pz : -0.000489 p : -0.001861 px : -0.002457 py : 0.001084 dz2 : -0.000003 d : 0.000221 dxz : 0.000038 dyz : 0.000077 dx2y2 : -0.000062 dxy : 0.000172 15 C s : 0.000012 s : 0.000012 pz : -0.000881 p : 0.002437 px : -0.000287 py : 0.003606 dz2 : 0.000157 d : 0.000261 dxz : 0.000016 dyz : 0.000020 dx2y2 : 0.000061 dxy : 0.000007 16 C s : -0.000185 s : -0.000185 pz : -0.000009 p : 0.002119 px : -0.000143 py : 0.002270 dz2 : 0.000156 d : 0.000249 dxz : 0.000006 dyz : 0.000006 dx2y2 : 0.000081 dxy : -0.000000 17 C s : 0.000037 s : 0.000037 pz : -0.001371 p : -0.003249 px : 0.000295 py : -0.002173 dz2 : 0.000037 d : 0.000315 dxz : 0.000032 dyz : 0.000179 dx2y2 : 0.000061 dxy : 0.000006 18 C s : 0.000140 s : 0.000140 pz : 0.000081 p : -0.001250 px : -0.000675 py : -0.000656 dz2 : 0.000006 d : -0.000036 dxz : -0.000009 dyz : -0.000001 dx2y2 : -0.000078 dxy : 0.000046 19 C s : 0.000345 s : 0.000345 pz : -0.000420 p : -0.003730 px : -0.004687 py : 0.001376 dz2 : -0.000008 d : -0.000162 dxz : -0.000002 dyz : -0.000013 dx2y2 : -0.000143 dxy : 0.000004 20 H s : 0.002375 s : 0.002375 21 H s : 0.000209 s : 0.000209 22 H s : 0.000002 s : 0.000002 23 H s : -0.001041 s : -0.001041 24 H s : -0.006963 s : -0.006963 25 H s : 0.000138 s : 0.000138 26 H s : 0.000070 s : 0.000070 27 H s : 0.000106 s : 0.000106 28 H s : 0.001093 s : 0.001093 29 H s : 0.000713 s : 0.000713 30 H s : 0.000096 s : 0.000096 31 H s : 0.001965 s : 0.001965 32 H s : -0.002337 s : -0.002337 33 H s : 0.000106 s : 0.000106 34 H s : 0.000132 s : 0.000132 35 H s : -0.001848 s : -0.001848 36 H s : 0.005539 s : 0.005539 37 H s : 0.000802 s : 0.000802 38 H s : 0.000099 s : 0.000099 39 H s : 0.000945 s : 0.000945 40 H s : 0.002518 s : 0.002518 41 H s : -0.001273 s : -0.001273 42 H s : -0.000804 s : -0.000804 43 H s : -0.009004 s : -0.009004 44 H s : -0.000172 s : -0.000172 45 H s : 0.003091 s : 0.003091 46 H s : 0.000331 s : 0.000331 47 H s : -0.008041 s : -0.008041 48 H s : -0.000758 s : -0.000758 49 H s : -0.000712 s : -0.000712 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.391932 2.301931 1 O : -0.020830 0.616952 2 H : 0.217193 0.020223 3 N : -0.612856 -0.015852 4 N : -0.623872 0.055046 5 N : -0.609895 -0.012488 6 N : -0.608117 0.043116 7 C : -0.018373 -0.000383 8 C : 0.071242 0.000531 9 C : 0.084855 0.001759 10 C : 0.075587 0.001079 11 C : 0.080274 -0.000848 12 C : -0.022945 0.000353 13 C : 0.079486 0.000199 14 C : 0.071474 -0.001609 15 C : -0.021278 0.002391 16 C : -0.011796 0.001752 17 C : 0.061234 -0.000914 18 C : -0.198436 -0.001699 19 C : 0.061559 -0.002908 20 H : 0.190755 0.001704 21 H : 0.176554 0.000191 22 H : 0.179098 -0.000018 23 H : 0.185084 -0.000726 24 H : 0.184688 -0.005422 25 H : 0.169762 0.000280 26 H : 0.158252 0.000136 27 H : 0.181570 0.000186 28 H : 0.182088 0.001114 29 H : 0.171151 0.000853 30 H : 0.176030 0.000110 31 H : 0.186963 0.001714 32 H : 0.189126 -0.001934 33 H : 0.177361 0.000387 34 H : 0.178577 0.000200 35 H : 0.189567 -0.001541 36 H : 0.189224 0.004280 37 H : 0.179697 0.001307 38 H : 0.178372 -0.000145 39 H : 0.175225 0.000360 40 H : 0.178802 0.002423 41 H : 0.162235 -0.001330 42 H : 0.178298 -0.000700 43 H : 0.177655 -0.006774 44 H : 0.163184 -0.000225 45 H : 0.179267 0.002843 46 H : 0.174225 0.000104 47 H : 0.178022 -0.006049 48 H : 0.174583 -0.000969 49 H : 0.172012 -0.000991 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.313026 s : 6.313026 pz : 4.288440 p : 12.940153 px : 4.333185 py : 4.318527 dz2 : 1.515590 d : 8.122135 dxz : 1.565337 dyz : 1.485577 dx2y2 : 1.494171 dxy : 2.061460 f0 : 0.005916 f : 0.016512 f+1 : 0.002735 f-1 : 0.002322 f+2 : 0.001282 f-2 : 0.000201 f+3 : 0.002159 f-3 : 0.001897 g0 : 0.000044 g : 0.000106 g+1 : 0.000017 g-1 : 0.000019 g+2 : 0.000004 g-2 : 0.000004 g+3 : 0.000003 g-3 : 0.000004 g+4 : 0.000006 g-4 : 0.000004 1 O s : 3.454866 s : 3.454866 pz : 1.436873 p : 4.525369 px : 1.535581 py : 1.552916 dz2 : 0.013765 d : 0.037561 dxz : 0.006396 dyz : 0.013566 dx2y2 : 0.002794 dxy : 0.001040 f0 : 0.000836 f : 0.003033 f+1 : 0.000495 f-1 : 0.001104 f+2 : 0.000457 f-2 : 0.000079 f+3 : 0.000006 f-3 : 0.000055 2 H s : 0.622623 s : 0.622623 pz : 0.064756 p : 0.160184 px : 0.033881 py : 0.061547 3 N s : 3.209649 s : 3.209649 pz : 1.348077 p : 4.059051 px : 1.381319 py : 1.329655 dz2 : 0.077649 d : 0.322831 dxz : 0.055796 dyz : 0.077269 dx2y2 : 0.063840 dxy : 0.048277 f0 : 0.004225 f : 0.021325 f+1 : 0.002935 f-1 : 0.002614 f+2 : 0.003644 f-2 : 0.003075 f+3 : 0.002281 f-3 : 0.002551 4 N s : 3.210536 s : 3.210536 pz : 1.348832 p : 4.071977 px : 1.327013 py : 1.396132 dz2 : 0.072813 d : 0.320056 dxz : 0.076202 dyz : 0.060148 dx2y2 : 0.065701 dxy : 0.045192 f0 : 0.003894 f : 0.021304 f+1 : 0.002830 f-1 : 0.002908 f+2 : 0.003670 f-2 : 0.003189 f+3 : 0.002255 f-3 : 0.002558 5 N s : 3.206954 s : 3.206954 pz : 1.346864 p : 4.059586 px : 1.384361 py : 1.328361 dz2 : 0.066673 d : 0.321772 dxz : 0.055820 dyz : 0.088623 dx2y2 : 0.064965 dxy : 0.045691 f0 : 0.002983 f : 0.021583 f+1 : 0.002309 f-1 : 0.004413 f+2 : 0.003233 f-2 : 0.003833 f+3 : 0.002300 f-3 : 0.002511 6 N s : 3.198127 s : 3.198127 pz : 1.349162 p : 4.057939 px : 1.330855 py : 1.377922 dz2 : 0.063925 d : 0.330202 dxz : 0.090045 dyz : 0.057672 dx2y2 : 0.068114 dxy : 0.050446 f0 : 0.002828 f : 0.021849 f+1 : 0.004453 f-1 : 0.002342 f+2 : 0.003238 f-2 : 0.003664 f+3 : 0.002832 f-3 : 0.002493 7 C s : 2.879279 s : 2.879279 pz : 0.915767 p : 3.049298 px : 1.012691 py : 1.120841 dz2 : 0.016888 d : 0.089797 dxz : 0.020366 dyz : 0.024638 dx2y2 : 0.024170 dxy : 0.003734 8 C s : 2.837664 s : 2.837664 pz : 1.058109 p : 2.985179 px : 1.052599 py : 0.874471 dz2 : 0.008315 d : 0.105915 dxz : 0.026768 dyz : 0.027736 dx2y2 : 0.024932 dxy : 0.018164 9 C s : 2.833759 s : 2.833759 pz : 0.963604 p : 2.971720 px : 0.912102 py : 1.096015 dz2 : 0.014931 d : 0.109666 dxz : 0.032990 dyz : 0.022222 dx2y2 : 0.025836 dxy : 0.013686 10 C s : 2.833718 s : 2.833718 pz : 1.053036 p : 2.982648 px : 0.845330 py : 1.084282 dz2 : 0.027356 d : 0.108047 dxz : 0.022889 dyz : 0.009915 dx2y2 : 0.029194 dxy : 0.018693 11 C s : 2.837193 s : 2.837193 pz : 1.096792 p : 2.975113 px : 1.057983 py : 0.820339 dz2 : 0.022445 d : 0.107419 dxz : 0.015066 dyz : 0.019877 dx2y2 : 0.030178 dxy : 0.019853 12 C s : 2.879087 s : 2.879087 pz : 0.952005 p : 3.054362 px : 1.025744 py : 1.076613 dz2 : 0.022915 d : 0.089496 dxz : 0.016123 dyz : 0.018125 dx2y2 : 0.025737 dxy : 0.006596 13 C s : 2.832500 s : 2.832500 pz : 0.978732 p : 2.977696 px : 1.085352 py : 0.913612 dz2 : 0.021210 d : 0.110319 dxz : 0.015092 dyz : 0.030693 dx2y2 : 0.028185 dxy : 0.015139 14 C s : 2.836630 s : 2.836630 pz : 1.102808 p : 2.985112 px : 0.823904 py : 1.058400 dz2 : 0.014429 d : 0.106785 dxz : 0.020669 dyz : 0.022721 dx2y2 : 0.029061 dxy : 0.019905 15 C s : 2.878385 s : 2.878385 pz : 0.953024 p : 3.052760 px : 1.103849 py : 0.995887 dz2 : 0.019758 d : 0.090132 dxz : 0.018415 dyz : 0.020250 dx2y2 : 0.026000 dxy : 0.005710 16 C s : 2.876330 s : 2.876330 pz : 0.943488 p : 3.046665 px : 1.117609 py : 0.985568 dz2 : 0.012693 d : 0.088800 dxz : 0.026068 dyz : 0.022292 dx2y2 : 0.022284 dxy : 0.005464 17 C s : 2.838993 s : 2.838993 pz : 0.901413 p : 2.988916 px : 1.009948 py : 1.077555 dz2 : 0.021261 d : 0.110857 dxz : 0.030130 dyz : 0.019527 dx2y2 : 0.026566 dxy : 0.013373 18 C s : 2.889952 s : 2.889952 pz : 1.130476 p : 3.219072 px : 1.039698 py : 1.048898 dz2 : 0.015430 d : 0.089412 dxz : 0.013186 dyz : 0.015688 dx2y2 : 0.025475 dxy : 0.019633 19 C s : 2.838042 s : 2.838042 pz : 0.893285 p : 2.989958 px : 1.072887 py : 1.023786 dz2 : 0.024335 d : 0.110441 dxz : 0.014653 dyz : 0.032612 dx2y2 : 0.025995 dxy : 0.012846 20 H s : 0.809245 s : 0.809245 21 H s : 0.823446 s : 0.823446 22 H s : 0.820902 s : 0.820902 23 H s : 0.814916 s : 0.814916 24 H s : 0.815312 s : 0.815312 25 H s : 0.830238 s : 0.830238 26 H s : 0.841748 s : 0.841748 27 H s : 0.818430 s : 0.818430 28 H s : 0.817912 s : 0.817912 29 H s : 0.828849 s : 0.828849 30 H s : 0.823970 s : 0.823970 31 H s : 0.813037 s : 0.813037 32 H s : 0.810874 s : 0.810874 33 H s : 0.822639 s : 0.822639 34 H s : 0.821423 s : 0.821423 35 H s : 0.810433 s : 0.810433 36 H s : 0.810776 s : 0.810776 37 H s : 0.820303 s : 0.820303 38 H s : 0.821628 s : 0.821628 39 H s : 0.824775 s : 0.824775 40 H s : 0.821198 s : 0.821198 41 H s : 0.837765 s : 0.837765 42 H s : 0.821702 s : 0.821702 43 H s : 0.822345 s : 0.822345 44 H s : 0.836816 s : 0.836816 45 H s : 0.820733 s : 0.820733 46 H s : 0.825775 s : 0.825775 47 H s : 0.821978 s : 0.821978 48 H s : 0.825417 s : 0.825417 49 H s : 0.827988 s : 0.827988 SPIN 0 Cos : 0.007420 s : 0.007420 pz : 0.064783 p : 0.080347 px : 0.001704 py : 0.013860 dz2 : 0.646343 d : 2.212293 dxz : 0.589463 dyz : 0.682952 dx2y2 : 0.274265 dxy : 0.019271 f0 : 0.000633 f : 0.001850 f+1 : 0.000773 f-1 : 0.000328 f+2 : -0.000143 f-2 : 0.000004 f+3 : 0.000105 f-3 : 0.000150 g0 : 0.000006 g : 0.000020 g+1 : 0.000005 g-1 : 0.000003 g+2 : 0.000001 g-2 : 0.000004 g+3 : 0.000000 g-3 : 0.000001 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.022535 s : 0.022535 pz : 0.130804 p : 0.581385 px : 0.317570 py : 0.133012 dz2 : 0.005898 d : 0.012441 dxz : 0.001908 dyz : 0.004655 dx2y2 : 0.000052 dxy : -0.000072 f0 : 0.000361 f : 0.000590 f+1 : 0.000141 f-1 : 0.000094 f+2 : 0.000004 f-2 : -0.000004 f+3 : -0.000000 f-3 : -0.000006 2 H s : 0.004561 s : 0.004561 pz : 0.003825 p : 0.015662 px : 0.008130 py : 0.003707 3 N s : 0.001502 s : 0.001502 pz : -0.000632 p : -0.019544 px : -0.017924 py : -0.000989 dz2 : 0.000220 d : 0.002014 dxz : 0.001577 dyz : 0.000107 dx2y2 : 0.000819 dxy : -0.000710 f0 : 0.000047 f : 0.000176 f+1 : 0.000041 f-1 : -0.000039 f+2 : 0.000079 f-2 : 0.000017 f+3 : 0.000048 f-3 : -0.000017 4 N s : 0.006465 s : 0.006465 pz : 0.005552 p : 0.046630 px : 0.000772 py : 0.040306 dz2 : 0.000048 d : 0.001653 dxz : -0.000167 dyz : 0.002261 dx2y2 : 0.000040 dxy : -0.000530 f0 : 0.000059 f : 0.000298 f+1 : -0.000009 f-1 : 0.000112 f+2 : 0.000089 f-2 : 0.000016 f+3 : -0.000010 f-3 : 0.000041 5 N s : 0.001958 s : 0.001958 pz : -0.002602 p : -0.017188 px : -0.014564 py : -0.000022 dz2 : 0.000183 d : 0.002519 dxz : 0.001757 dyz : -0.000075 dx2y2 : 0.001237 dxy : -0.000584 f0 : 0.000031 f : 0.000223 f+1 : 0.000071 f-1 : -0.000016 f+2 : 0.000101 f-2 : 0.000011 f+3 : 0.000043 f-3 : -0.000018 6 N s : 0.004994 s : 0.004994 pz : 0.003456 p : 0.035144 px : 0.001647 py : 0.030042 dz2 : 0.000142 d : 0.002561 dxz : -0.000212 dyz : 0.002262 dx2y2 : 0.000897 dxy : -0.000529 f0 : 0.000025 f : 0.000417 f+1 : 0.000017 f-1 : 0.000180 f+2 : 0.000175 f-2 : -0.000010 f+3 : -0.000026 f-3 : 0.000055 7 C s : -0.000220 s : -0.000220 pz : 0.002282 p : 0.000623 px : -0.001926 py : 0.000267 dz2 : -0.000260 d : -0.000785 dxz : 0.000015 dyz : -0.000005 dx2y2 : -0.000532 dxy : -0.000004 8 C s : 0.000287 s : 0.000287 pz : -0.000978 p : 0.000407 px : 0.001193 py : 0.000192 dz2 : -0.000029 d : -0.000163 dxz : 0.000040 dyz : 0.000050 dx2y2 : -0.000187 dxy : -0.000037 9 C s : 0.000548 s : 0.000548 pz : -0.000529 p : 0.000205 px : -0.000844 py : 0.001579 dz2 : 0.000035 d : 0.001005 dxz : 0.000109 dyz : 0.000433 dx2y2 : 0.000128 dxy : 0.000300 10 C s : 0.000061 s : 0.000061 pz : 0.000277 p : 0.000419 px : -0.000543 py : 0.000685 dz2 : 0.000028 d : 0.000598 dxz : 0.000091 dyz : 0.000039 dx2y2 : -0.000082 dxy : 0.000522 11 C s : 0.000424 s : 0.000424 pz : -0.000991 p : -0.001266 px : 0.001811 py : -0.002086 dz2 : 0.000009 d : -0.000006 dxz : 0.000037 dyz : 0.000045 dx2y2 : -0.000256 dxy : 0.000158 12 C s : -0.000187 s : -0.000187 pz : 0.003623 p : 0.001449 px : -0.002247 py : 0.000073 dz2 : -0.000218 d : -0.000909 dxz : 0.000011 dyz : -0.000020 dx2y2 : -0.000679 dxy : -0.000003 13 C s : 0.000708 s : 0.000708 pz : 0.000210 p : -0.000337 px : 0.000024 py : -0.000572 dz2 : 0.000034 d : -0.000171 dxz : -0.000041 dyz : -0.000008 dx2y2 : -0.000249 dxy : 0.000092 14 C s : -0.000080 s : -0.000080 pz : -0.000657 p : -0.002275 px : -0.002456 py : 0.000837 dz2 : 0.000008 d : 0.000746 dxz : 0.000124 dyz : 0.000212 dx2y2 : -0.000071 dxy : 0.000473 15 C s : -0.000063 s : -0.000063 pz : -0.000351 p : 0.001813 px : -0.000298 py : 0.002463 dz2 : 0.000318 d : 0.000640 dxz : 0.000018 dyz : 0.000058 dx2y2 : 0.000231 dxy : 0.000015 16 C s : -0.000286 s : -0.000286 pz : 0.000242 p : 0.001436 px : -0.000165 py : 0.001360 dz2 : 0.000278 d : 0.000602 dxz : 0.000017 dyz : 0.000038 dx2y2 : 0.000258 dxy : 0.000010 17 C s : -0.000327 s : -0.000327 pz : -0.000937 p : -0.001318 px : 0.000336 py : -0.000718 dz2 : 0.000057 d : 0.000731 dxz : 0.000062 dyz : 0.000428 dx2y2 : 0.000153 dxy : 0.000032 18 C s : 0.000245 s : 0.000245 pz : -0.000047 p : -0.001876 px : -0.000909 py : -0.000920 dz2 : 0.000021 d : -0.000068 dxz : -0.000016 dyz : -0.000004 dx2y2 : -0.000184 dxy : 0.000114 19 C s : -0.000258 s : -0.000258 pz : -0.000131 p : -0.002250 px : -0.003356 py : 0.001238 dz2 : -0.000040 d : -0.000400 dxz : -0.000032 dyz : -0.000036 dx2y2 : -0.000319 dxy : 0.000027 20 H s : 0.001704 s : 0.001704 21 H s : 0.000191 s : 0.000191 22 H s : -0.000018 s : -0.000018 23 H s : -0.000726 s : -0.000726 24 H s : -0.005422 s : -0.005422 25 H s : 0.000280 s : 0.000280 26 H s : 0.000136 s : 0.000136 27 H s : 0.000186 s : 0.000186 28 H s : 0.001114 s : 0.001114 29 H s : 0.000853 s : 0.000853 30 H s : 0.000110 s : 0.000110 31 H s : 0.001714 s : 0.001714 32 H s : -0.001934 s : -0.001934 33 H s : 0.000387 s : 0.000387 34 H s : 0.000200 s : 0.000200 35 H s : -0.001541 s : -0.001541 36 H s : 0.004280 s : 0.004280 37 H s : 0.001307 s : 0.001307 38 H s : -0.000145 s : -0.000145 39 H s : 0.000360 s : 0.000360 40 H s : 0.002423 s : 0.002423 41 H s : -0.001330 s : -0.001330 42 H s : -0.000700 s : -0.000700 43 H s : -0.006774 s : -0.006774 44 H s : -0.000225 s : -0.000225 45 H s : 0.002843 s : 0.002843 46 H s : 0.000104 s : 0.000104 47 H s : -0.006049 s : -0.006049 48 H s : -0.000969 s : -0.000969 49 H s : -0.000991 s : -0.000991 ***************************** * 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 Co 26.6436 27.0000 0.3564 6.0903 4.5893 1.5010 1 O 8.4298 8.0000 -0.4298 2.3361 2.1529 0.1832 2 H 0.5960 1.0000 0.4040 0.8544 0.8544 0.0000 3 N 7.8230 7.0000 -0.8230 3.6862 3.6853 0.0009 4 N 7.8147 7.0000 -0.8147 3.6500 3.6468 0.0032 5 N 7.8722 7.0000 -0.8722 3.7330 3.7324 0.0007 6 N 7.8959 7.0000 -0.8959 3.7945 3.7919 0.0026 7 C 6.0239 6.0000 -0.0239 3.8179 3.8178 0.0000 8 C 5.8789 6.0000 0.1211 3.9573 3.9573 0.0000 9 C 5.8629 6.0000 0.1371 3.9137 3.9137 0.0000 10 C 5.8955 6.0000 0.1045 3.9467 3.9467 0.0000 11 C 5.8683 6.0000 0.1317 3.9166 3.9166 0.0000 12 C 6.0522 6.0000 -0.0522 3.8155 3.8155 0.0001 13 C 5.8958 6.0000 0.1042 3.9240 3.9240 0.0000 14 C 5.8844 6.0000 0.1156 3.9457 3.9457 0.0000 15 C 6.0602 6.0000 -0.0602 3.8273 3.8273 0.0000 16 C 6.0172 6.0000 -0.0172 3.8035 3.8035 0.0000 17 C 5.9455 6.0000 0.0545 3.9589 3.9588 0.0000 18 C 6.1801 6.0000 -0.1801 4.1398 4.1398 0.0000 19 C 5.9443 6.0000 0.0557 3.9331 3.9330 0.0001 20 H 0.8102 1.0000 0.1898 0.9459 0.9459 0.0000 21 H 0.8164 1.0000 0.1836 0.9605 0.9605 0.0000 22 H 0.8216 1.0000 0.1784 0.9619 0.9619 0.0000 23 H 0.8170 1.0000 0.1830 0.9489 0.9489 0.0000 24 H 0.8179 1.0000 0.1821 0.9451 0.9451 0.0000 25 H 0.8339 1.0000 0.1661 0.9657 0.9657 0.0000 26 H 0.8233 1.0000 0.1767 0.9484 0.9484 0.0000 27 H 0.8263 1.0000 0.1737 0.9402 0.9402 0.0000 28 H 0.8210 1.0000 0.1790 0.9450 0.9450 0.0000 29 H 0.8286 1.0000 0.1714 0.9529 0.9529 0.0000 30 H 0.8191 1.0000 0.1809 0.9608 0.9608 -0.0000 31 H 0.8145 1.0000 0.1855 0.9494 0.9494 0.0000 32 H 0.8125 1.0000 0.1875 0.9457 0.9457 0.0000 33 H 0.8161 1.0000 0.1839 0.9564 0.9564 0.0000 34 H 0.8207 1.0000 0.1793 0.9614 0.9614 0.0000 35 H 0.8086 1.0000 0.1914 0.9444 0.9444 0.0000 36 H 0.8148 1.0000 0.1852 0.9441 0.9440 0.0000 37 H 0.8191 1.0000 0.1809 0.9550 0.9550 0.0000 38 H 0.8001 1.0000 0.1999 0.9556 0.9556 0.0000 39 H 0.7962 1.0000 0.2038 0.9584 0.9584 0.0000 40 H 0.8142 1.0000 0.1858 0.9443 0.9443 0.0000 41 H 0.8114 1.0000 0.1886 0.9686 0.9686 0.0000 42 H 0.7951 1.0000 0.2049 0.9415 0.9415 0.0000 43 H 0.8124 1.0000 0.1876 0.9435 0.9434 0.0001 44 H 0.8102 1.0000 0.1898 0.9724 0.9724 0.0000 45 H 0.8096 1.0000 0.1904 0.9418 0.9418 0.0000 46 H 0.8072 1.0000 0.1928 0.9468 0.9468 0.0000 47 H 0.8098 1.0000 0.1902 0.9382 0.9382 0.0001 48 H 0.8058 1.0000 0.1942 0.9510 0.9510 0.0000 49 H 0.8021 1.0000 0.1979 0.9560 0.9560 0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 1.3251 B( 0-Co, 3-N ) : 0.4591 B( 0-Co, 4-N ) : 0.4966 B( 0-Co, 5-N ) : 0.4529 B( 0-Co, 6-N ) : 0.5422 B( 0-Co, 7-C ) : 0.1033 B( 0-Co, 16-C ) : 0.1202 B( 1-O , 2-H ) : 0.8080 B( 3-N , 11-C ) : 0.9644 B( 3-N , 12-C ) : 1.0056 B( 3-N , 19-C ) : 0.9460 B( 4-N , 14-C ) : 0.9529 B( 4-N , 15-C ) : 1.0087 B( 4-N , 17-C ) : 0.9515 B( 5-N , 7-C ) : 1.0019 B( 5-N , 8-C ) : 0.9619 B( 5-N , 13-C ) : 0.9548 B( 6-N , 9-C ) : 0.9809 B( 6-N , 10-C ) : 0.9637 B( 6-N , 16-C ) : 0.9789 B( 7-C , 47-H ) : 0.8771 B( 7-C , 48-H ) : 0.8855 B( 7-C , 49-H ) : 0.8856 B( 8-C , 9-C ) : 1.1613 B( 8-C , 34-H ) : 0.8629 B( 8-C , 35-H ) : 0.8457 B( 9-C , 36-H ) : 0.8541 B( 9-C , 37-H ) : 0.8298 B( 10-C , 11-C ) : 1.1611 B( 10-C , 20-H ) : 0.8462 B( 10-C , 21-H ) : 0.8624 B( 11-C , 22-H ) : 0.8422 B( 11-C , 23-H ) : 0.8554 B( 12-C , 41-H ) : 0.8870 B( 12-C , 42-H ) : 0.8839 B( 12-C , 43-H ) : 0.8799 B( 13-C , 14-C ) : 1.1592 B( 13-C , 32-H ) : 0.8413 B( 13-C , 33-H ) : 0.8432 B( 14-C , 30-H ) : 0.8656 B( 14-C , 31-H ) : 0.8442 B( 15-C , 44-H ) : 0.8910 B( 15-C , 45-H ) : 0.8809 B( 15-C , 46-H ) : 0.8868 B( 16-C , 38-H ) : 0.8801 B( 16-C , 39-H ) : 0.8728 B( 16-C , 40-H ) : 0.8757 B( 17-C , 18-C ) : 1.1462 B( 17-C , 28-H ) : 0.8431 B( 17-C , 29-H ) : 0.8521 B( 18-C , 19-C ) : 1.1447 B( 18-C , 26-H ) : 0.8995 B( 18-C , 27-H ) : 0.8698 B( 19-C , 24-H ) : 0.8437 B( 19-C , 25-H ) : 0.8551 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 30 sec Total time .... 30.569 sec Sum of individual times .... 27.711 sec ( 90.7%) Fock matrix formation .... 24.648 sec ( 80.6%) Split-RI-J .... 2.100 sec ( 8.5% of F) Chain of spheres X .... 18.915 sec ( 76.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.113 sec ( 8.6% of F) Basis function eval. .... 0.209 sec ( 9.9% of XC) Density eval. .... 0.446 sec ( 21.1% of XC) XC-Functional eval. .... 0.024 sec ( 1.2% of XC) XC-Potential eval. .... 0.668 sec ( 31.6% of XC) Diagonalization .... 0.107 sec ( 0.4%) Density matrix formation .... 0.023 sec ( 0.1%) Population analysis .... 0.145 sec ( 0.5%) Initial guess .... 0.289 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.199 sec ( 0.7%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.104 sec ( 0.3%) Grid generation .... 2.395 sec ( 7.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2188.423498605456 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 029_Freq_OH+.gbw Electron density file ... 029_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.108638, 0.157973 -0.613166) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.34386 -2.38313 3.41775 Nuclear contribution : 1.04967 2.46220 -3.98598 ----------------------------------------- Total Dipole Moment : -0.29419 0.07906 -0.56824 ----------------------------------------- Magnitude (a.u.) : 0.64474 Magnitude (Debye) : 1.63881 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.015343 0.014292 0.010264 Rotational constants in MHz : 459.956731 428.470705 307.699196 Dipole components along the rotational axes: x,y,z [a.u.] : -0.185531 -0.229422 -0.573269 x,y,z [Debye]: -0.471583 -0.583145 -1.457134 ************************************************************ * 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 ... 50 Basis set dimensions ... 467 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.2 sec) done ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 131.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.0 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 20.7 sec) Making the Q(x) pseudodensities ... done ( 0.8 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.5 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 90.3 sec) Exchange-correlation integral derivatives ... done ( 152.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 128.9 sec) XC Response fock operator R(S(x)) ... done ( 63.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 6.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.133490444903 CP-SCF ITERATION 2: 0.012905147534 CP-SCF ITERATION 3: 0.005182779264 CP-SCF ITERATION 4: 0.002312198539 CP-SCF ITERATION 5: 0.000769202061 CP-SCF ITERATION 6: 0.000276624303 CP-SCF ITERATION 7: 0.000046361389 CP-SCF ITERATION 8: 0.000015670688 CP-SCF ITERATION 9: 0.000005437194 CP-SCF ITERATION 10: 0.000001374692 CP-SCF ITERATION 11: 0.000000516560 CP-SCF ITERATION 12: 0.000000232836 CP-SCF ITERATION 13: 0.000000031187 CP-SCF ITERATION 14: 0.000000009975 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.009960292608 CP-SCF ITERATION 2: 0.000767592594 CP-SCF ITERATION 3: 0.000147259219 CP-SCF ITERATION 4: 0.000008687285 CP-SCF ITERATION 5: 0.000005975656 CP-SCF ITERATION 6: 0.000000760723 CP-SCF ITERATION 7: 0.000000507575 CP-SCF ITERATION 8: 0.000000144295 CP-SCF ITERATION 9: 0.000000061198 CP-SCF ITERATION 10: 0.000000018308 CP-SCF ITERATION 11: 0.000000009324 ... done ( 2105.1 sec) Forming perturbed density Hessian contributions ... done ( 2.8 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 379.8 sec) Exchange-correlation Hessian ... done ( 68.1 sec) Dipol derivatives ... done ( 7.0 sec) Total SCF Hessian time: 0 days 0 hours 53 min 3 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2209.0 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -42.33 cm**-1 ***imaginary mode*** 7: 19.45 cm**-1 8: 89.74 cm**-1 9: 129.45 cm**-1 10: 133.91 cm**-1 11: 157.54 cm**-1 12: 160.63 cm**-1 13: 187.46 cm**-1 14: 193.57 cm**-1 15: 199.97 cm**-1 16: 215.87 cm**-1 17: 220.55 cm**-1 18: 230.81 cm**-1 19: 245.60 cm**-1 20: 248.30 cm**-1 21: 250.25 cm**-1 22: 257.11 cm**-1 23: 271.55 cm**-1 24: 280.27 cm**-1 25: 288.28 cm**-1 26: 311.55 cm**-1 27: 336.57 cm**-1 28: 348.32 cm**-1 29: 377.03 cm**-1 30: 384.27 cm**-1 31: 385.48 cm**-1 32: 402.76 cm**-1 33: 423.55 cm**-1 34: 429.14 cm**-1 35: 431.36 cm**-1 36: 456.60 cm**-1 37: 474.91 cm**-1 38: 489.89 cm**-1 39: 496.66 cm**-1 40: 499.92 cm**-1 41: 531.08 cm**-1 42: 576.30 cm**-1 43: 584.20 cm**-1 44: 599.77 cm**-1 45: 716.76 cm**-1 46: 725.42 cm**-1 47: 740.51 cm**-1 48: 788.58 cm**-1 49: 789.44 cm**-1 50: 870.07 cm**-1 51: 872.71 cm**-1 52: 910.06 cm**-1 53: 919.00 cm**-1 54: 929.35 cm**-1 55: 937.89 cm**-1 56: 960.05 cm**-1 57: 964.96 cm**-1 58: 974.23 cm**-1 59: 981.79 cm**-1 60: 985.47 cm**-1 61: 990.89 cm**-1 62: 1024.81 cm**-1 63: 1040.56 cm**-1 64: 1043.07 cm**-1 65: 1056.86 cm**-1 66: 1068.98 cm**-1 67: 1082.90 cm**-1 68: 1083.94 cm**-1 69: 1103.82 cm**-1 70: 1126.04 cm**-1 71: 1134.08 cm**-1 72: 1138.88 cm**-1 73: 1141.29 cm**-1 74: 1148.04 cm**-1 75: 1153.82 cm**-1 76: 1195.15 cm**-1 77: 1198.20 cm**-1 78: 1211.41 cm**-1 79: 1216.76 cm**-1 80: 1248.27 cm**-1 81: 1253.77 cm**-1 82: 1256.23 cm**-1 83: 1270.15 cm**-1 84: 1276.10 cm**-1 85: 1287.09 cm**-1 86: 1299.10 cm**-1 87: 1304.32 cm**-1 88: 1322.98 cm**-1 89: 1340.52 cm**-1 90: 1350.78 cm**-1 91: 1353.99 cm**-1 92: 1359.60 cm**-1 93: 1390.96 cm**-1 94: 1391.87 cm**-1 95: 1400.86 cm**-1 96: 1404.56 cm**-1 97: 1407.49 cm**-1 98: 1408.28 cm**-1 99: 1410.28 cm**-1 100: 1411.47 cm**-1 101: 1416.70 cm**-1 102: 1417.46 cm**-1 103: 1423.44 cm**-1 104: 1424.39 cm**-1 105: 1427.59 cm**-1 106: 1428.59 cm**-1 107: 1430.49 cm**-1 108: 1431.92 cm**-1 109: 1432.89 cm**-1 110: 1433.80 cm**-1 111: 1435.51 cm**-1 112: 1440.82 cm**-1 113: 1441.43 cm**-1 114: 1442.86 cm**-1 115: 1449.39 cm**-1 116: 1456.74 cm**-1 117: 1460.03 cm**-1 118: 1467.68 cm**-1 119: 3036.98 cm**-1 120: 3040.16 cm**-1 121: 3042.09 cm**-1 122: 3043.02 cm**-1 123: 3047.50 cm**-1 124: 3054.80 cm**-1 125: 3058.84 cm**-1 126: 3062.50 cm**-1 127: 3068.99 cm**-1 128: 3075.47 cm**-1 129: 3080.39 cm**-1 130: 3085.90 cm**-1 131: 3086.75 cm**-1 132: 3101.89 cm**-1 133: 3116.81 cm**-1 134: 3119.27 cm**-1 135: 3121.85 cm**-1 136: 3136.33 cm**-1 137: 3141.85 cm**-1 138: 3146.98 cm**-1 139: 3152.17 cm**-1 140: 3154.03 cm**-1 141: 3157.06 cm**-1 142: 3160.93 cm**-1 143: 3164.41 cm**-1 144: 3175.07 cm**-1 145: 3201.92 cm**-1 146: 3206.95 cm**-1 147: 3214.99 cm**-1 148: 3218.19 cm**-1 149: 3732.84 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 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 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0.000468 -0.001335 -0.002655 0.006459 0.000126 0.000453 136 -0.002108 0.008496 0.033724 -0.081663 -0.002000 -0.000479 137 0.000704 -0.002740 -0.011888 0.028768 0.000716 0.001106 138 -0.002080 -0.007363 -0.107325 0.216319 0.005706 0.002173 139 -0.000841 -0.003718 -0.048319 0.099289 0.002627 0.000771 140 0.003077 0.011235 0.159050 -0.323303 -0.008549 -0.004870 141 0.013506 -0.000307 0.001374 -0.003001 0.004105 0.000324 142 0.000908 0.011445 -0.000498 0.000145 0.001514 0.000149 143 0.003481 -0.001509 0.000492 -0.000955 0.000789 0.001017 144 -0.001278 0.171668 -0.008285 0.004269 0.014950 0.000342 145 0.002203 -0.506883 0.024360 -0.012591 -0.044105 -0.000360 146 -0.002979 0.432401 -0.020800 0.010711 0.036563 0.000401 147 0.008689 -0.125707 0.006836 -0.004774 -0.006967 0.000176 148 0.045746 -0.621534 0.034290 -0.024678 -0.033171 -0.000203 149 0.022392 -0.303535 0.016812 -0.012295 -0.016516 -0.000106 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 19.45 31.084202 ( -5.481850 0.269428 0.980272) 8: 89.74 6.246136 ( -2.197060 -0.279881 1.157900) 9: 129.45 9.427120 ( 2.019571 2.294399 -0.290153) 10: 133.91 4.043527 ( 1.857937 0.126826 0.758625) 11: 157.54 33.060357 ( 5.151013 1.207535 -2.251507) 12: 160.63 18.663349 ( -2.740243 -0.332103 -3.323270) 13: 187.46 7.286790 ( -2.490249 0.726375 -0.746878) 14: 193.57 0.678250 ( -0.056038 0.500296 -0.651777) 15: 199.97 4.377424 ( -1.401113 -0.016632 -1.553715) 16: 215.87 0.650084 ( -0.623320 -0.431218 0.274968) 17: 220.55 11.268071 ( -1.133641 -0.627059 3.096728) 18: 230.81 5.272640 ( -0.271307 -1.234341 1.917142) 19: 245.60 0.625478 ( 0.243328 0.273589 -0.701012) 20: 248.30 3.714773 ( 1.748489 -0.574589 -0.572195) 21: 250.25 0.304980 ( -0.114071 0.536407 0.065076) 22: 257.11 4.876387 ( -0.342930 0.388617 -2.146570) 23: 271.55 6.723884 ( -2.203902 1.318453 -0.358305) 24: 280.27 3.083288 ( 1.581041 0.264892 -0.716539) 25: 288.28 12.913206 ( 0.294418 0.002930 3.581412) 26: 311.55 20.040108 ( -2.432798 -2.516830 2.790550) 27: 336.57 2.243963 ( -0.887077 -1.204792 -0.074381) 28: 348.32 41.390187 ( -0.786081 4.755991 -4.260611) 29: 377.03 103.799731 ( 1.663866 -5.165346 8.622673) 30: 384.27 96.430131 ( -1.058969 5.831973 -7.829228) 31: 385.48 46.671910 ( 1.453111 -4.024223 5.325975) 32: 402.76 0.230456 ( -0.047886 0.240000 0.412993) 33: 423.55 17.055587 ( 0.461920 1.477770 -3.828631) 34: 429.14 1.248452 ( 0.658264 -0.171277 -0.886456) 35: 431.36 3.063074 ( -1.635640 -0.610567 0.122324) 36: 456.60 0.772697 ( -0.459439 -0.528728 0.531093) 37: 474.91 4.588398 ( 1.220773 0.662830 -1.630573) 38: 489.89 1.133145 ( 0.962188 -0.298208 -0.344110) 39: 496.66 2.028855 ( -1.103617 0.737213 -0.517110) 40: 499.92 1.693562 ( -0.470718 -0.861852 0.853931) 41: 531.08 4.763459 ( -0.190499 -0.043012 2.173780) 42: 576.30 0.253646 ( 0.135254 0.480911 -0.063853) 43: 584.20 1.922804 ( 0.530753 0.214870 1.262908) 44: 599.77 5.798614 ( -0.674453 -0.397087 -2.277290) 45: 716.76 8.538518 ( 0.606030 0.963320 2.691331) 46: 725.42 2.510504 ( -0.946910 -1.056869 -0.704907) 47: 740.51 5.701854 ( -1.569516 1.616724 -0.790364) 48: 788.58 22.758671 ( -2.936037 -2.978793 2.294591) 49: 789.44 8.627045 ( 1.267992 -2.353767 1.216151) 50: 870.07 12.377570 ( -2.462898 2.502874 0.217533) 51: 872.71 20.097925 ( 3.295417 3.002213 -0.474204) 52: 910.06 3.545778 ( 1.644519 -0.881012 0.255250) 53: 919.00 1.345750 ( -0.082636 -0.286886 -1.120990) 54: 929.35 1.730167 ( 1.079476 0.166680 0.732883) 55: 937.89 10.567066 ( 1.668634 2.206835 1.706636) 56: 960.05 3.022159 ( -1.639194 -0.221471 0.534931) 57: 964.96 25.368444 ( -3.562122 -3.441584 0.913911) 58: 974.23 2.323080 ( -0.685504 1.044933 -0.872514) 59: 981.79 25.851412 ( 1.511303 4.699788 -1.216291) 60: 985.47 14.546418 ( 3.411448 1.198415 -1.213360) 61: 990.89 43.296655 ( -3.021358 5.841680 -0.206939) 62: 1024.81 73.413248 ( -8.559291 0.187986 -0.341252) 63: 1040.56 26.269861 ( -5.114363 0.194310 0.274588) 64: 1043.07 13.412554 ( 0.343101 -1.475794 3.334197) 65: 1056.86 33.656857 ( 0.716928 -5.725123 0.604844) 66: 1068.98 41.293402 ( -1.432457 5.651430 2.702371) 67: 1082.90 57.920678 ( 6.965525 -0.940868 2.918374) 68: 1083.94 27.894709 ( 1.952618 -4.665361 -1.521973) 69: 1103.82 17.264082 ( 2.315862 -3.427834 0.388354) 70: 1126.04 31.335605 ( -5.594043 0.177961 0.103049) 71: 1134.08 29.026501 ( 4.937133 -2.145194 0.222162) 72: 1138.88 0.695311 ( 0.381704 0.480069 -0.564930) 73: 1141.29 157.348774 ( -7.428521 -9.889610 2.088414) 74: 1148.04 16.036219 ( 3.476473 -1.483729 -1.322461) 75: 1153.82 20.744617 ( -4.026132 -1.814931 1.113959) 76: 1195.15 17.542604 ( -1.298340 -2.411391 3.168929) 77: 1198.20 31.943670 ( 3.459318 -4.432353 -0.575355) 78: 1211.41 11.536538 ( 0.336231 1.326789 3.108555) 79: 1216.76 11.861793 ( -2.437299 -2.414143 -0.305412) 80: 1248.27 7.754895 ( 2.372024 -1.394902 0.427370) 81: 1253.77 1.706642 ( 0.389158 -1.182216 -0.396942) 82: 1256.23 22.928239 ( -3.494058 3.268739 -0.187466) 83: 1270.15 53.285063 ( 6.536836 2.760593 1.712881) 84: 1276.10 17.364996 ( 1.613736 1.547997 3.516327) 85: 1287.09 17.385824 ( 1.852704 1.687028 3.332754) 86: 1299.10 57.585328 ( -6.504606 3.536124 1.664707) 87: 1304.32 10.493093 ( 0.458184 3.197521 0.242944) 88: 1322.98 2.094572 ( -1.155048 -0.861415 0.135645) 89: 1340.52 8.637188 ( 2.824446 0.763474 0.277132) 90: 1350.78 26.382055 ( 5.019776 0.999889 -0.429100) 91: 1353.99 19.319167 ( -1.126197 4.247675 -0.090009) 92: 1359.60 10.035699 ( 2.046501 -2.377885 0.439537) 93: 1390.96 9.399768 ( -0.043267 3.001251 -0.624811) 94: 1391.87 8.203975 ( 2.855173 0.046520 0.223154) 95: 1400.86 2.581507 ( 1.142502 -1.095249 0.276812) 96: 1404.56 33.462853 ( -1.988856 -2.046856 5.031668) 97: 1407.49 5.342962 ( -1.079761 -0.380842 2.007993) 98: 1408.28 4.362097 ( -1.227295 1.519478 0.739615) 99: 1410.28 31.382740 ( 4.228676 3.400159 1.392823) 100: 1411.47 26.201423 ( -4.822799 1.681572 0.338162) 101: 1416.70 11.749010 ( 2.447084 2.346936 0.502677) 102: 1417.46 26.204736 ( -1.566839 4.227112 2.425134) 103: 1423.44 8.455877 ( 1.597215 -1.056964 2.188061) 104: 1424.39 15.798234 ( -3.232492 -0.129906 2.309189) 105: 1427.59 11.213542 ( -0.169045 1.007310 3.189089) 106: 1428.59 15.729106 ( 2.870244 0.284738 2.722082) 107: 1430.49 26.940440 ( 1.878521 -3.992270 2.733748) 108: 1431.92 17.744803 ( 2.861251 0.306169 3.076412) 109: 1432.89 56.585254 ( -6.052950 -1.349806 -4.257355) 110: 1433.80 85.155737 ( 3.524509 7.579167 -3.910217) 111: 1435.51 42.762089 ( 4.626305 -4.064116 -2.200535) 112: 1440.82 31.782851 ( 0.469835 -4.116714 -3.822927) 113: 1441.43 22.971934 ( -4.247135 2.212633 -0.195024) 114: 1442.86 43.878624 ( 6.208057 -2.310442 -0.022686) 115: 1449.39 43.789176 ( 0.841597 2.998289 5.838763) 116: 1456.74 3.411491 ( -0.385250 -1.468368 1.052126) 117: 1460.03 4.545701 ( -0.219715 0.924130 1.908772) 118: 1467.68 35.772495 ( -1.422389 -1.243180 -5.674840) 119: 3036.98 1.593922 ( -1.258077 0.082266 0.066304) 120: 3040.16 4.917039 ( 1.251171 1.524859 -1.013121) 121: 3042.09 7.653367 ( 2.677551 0.559857 -0.413095) 122: 3043.02 10.808841 ( -0.769498 -3.087516 0.827016) 123: 3047.50 9.179874 ( -2.719162 -1.328359 -0.146614) 124: 3054.80 1.034239 ( -0.132913 -0.981904 0.228994) 125: 3058.84 6.409900 ( 1.027385 -2.310104 -0.133408) 126: 3062.50 5.148861 ( -2.151677 -0.719097 0.045257) 127: 3068.99 2.834694 ( 0.716281 1.446133 -0.479932) 128: 3075.47 9.000991 ( 1.176568 -2.735701 -0.364173) 129: 3080.39 1.765019 ( 0.444068 0.903000 0.867418) 130: 3085.90 7.157430 ( -2.375537 -0.346332 -1.180808) 131: 3086.75 2.013752 ( -0.710637 0.776007 -0.952134) 132: 3101.89 3.185580 ( -0.463276 -0.756584 1.548721) 133: 3116.81 2.603801 ( 0.760008 -1.422384 -0.054882) 134: 3119.27 3.513413 ( 1.109498 0.695811 -1.340998) 135: 3121.85 4.418218 ( 1.504448 0.398669 1.412769) 136: 3136.33 2.032398 ( -1.118224 -0.415868 -0.780402) 137: 3141.85 4.021636 ( -0.932726 1.474929 0.988051) 138: 3146.98 8.155312 ( -0.554694 2.719354 0.672862) 139: 3152.17 4.032996 ( -1.947189 -0.451629 0.193599) 140: 3154.03 2.121995 ( 0.939921 -0.936758 -0.600856) 141: 3157.06 9.676531 ( -2.928194 -1.023836 -0.232316) 142: 3160.93 5.615481 ( 2.073173 -0.969780 0.613971) 143: 3164.41 2.764447 ( 1.386956 -0.726223 0.559823) 144: 3175.07 7.101954 ( 1.150353 2.241702 0.867994) 145: 3201.92 0.417247 ( 0.230132 0.242321 0.552781) 146: 3206.95 1.077141 ( 0.868129 -0.012962 -0.568617) 147: 3214.99 0.048640 ( 0.104082 -0.147273 -0.126954) 148: 3218.19 0.149406 ( -0.359912 0.137626 -0.030467) 149: 3732.84 687.245007 ( -0.738352 -7.592768 -25.080864) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 143 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 318.35 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 19.45 E(vib) ... 0.57 freq. 89.74 E(vib) ... 0.47 freq. 129.45 E(vib) ... 0.43 freq. 133.91 E(vib) ... 0.42 freq. 157.54 E(vib) ... 0.40 freq. 160.63 E(vib) ... 0.39 freq. 187.46 E(vib) ... 0.36 freq. 193.57 E(vib) ... 0.36 freq. 199.97 E(vib) ... 0.35 freq. 215.87 E(vib) ... 0.34 freq. 220.55 E(vib) ... 0.33 freq. 230.81 E(vib) ... 0.32 freq. 245.60 E(vib) ... 0.31 freq. 248.30 E(vib) ... 0.31 freq. 250.25 E(vib) ... 0.31 freq. 257.11 E(vib) ... 0.30 freq. 271.55 E(vib) ... 0.29 freq. 280.27 E(vib) ... 0.28 freq. 288.28 E(vib) ... 0.27 freq. 311.55 E(vib) ... 0.25 freq. 336.57 E(vib) ... 0.24 freq. 348.32 E(vib) ... 0.23 freq. 377.03 E(vib) ... 0.21 freq. 384.27 E(vib) ... 0.20 freq. 385.48 E(vib) ... 0.20 freq. 402.76 E(vib) ... 0.19 freq. 423.55 E(vib) ... 0.18 freq. 429.14 E(vib) ... 0.18 freq. 431.36 E(vib) ... 0.18 freq. 456.60 E(vib) ... 0.16 freq. 474.91 E(vib) ... 0.15 freq. 489.89 E(vib) ... 0.15 freq. 496.66 E(vib) ... 0.14 freq. 499.92 E(vib) ... 0.14 freq. 531.08 E(vib) ... 0.13 freq. 576.30 E(vib) ... 0.11 freq. 584.20 E(vib) ... 0.11 freq. 599.77 E(vib) ... 0.10 freq. 716.76 E(vib) ... 0.07 freq. 725.42 E(vib) ... 0.06 freq. 740.51 E(vib) ... 0.06 freq. 788.58 E(vib) ... 0.05 freq. 789.44 E(vib) ... 0.05 freq. 870.07 E(vib) ... 0.04 freq. 872.71 E(vib) ... 0.04 freq. 910.06 E(vib) ... 0.03 freq. 919.00 E(vib) ... 0.03 freq. 929.35 E(vib) ... 0.03 freq. 937.89 E(vib) ... 0.03 freq. 960.05 E(vib) ... 0.03 freq. 964.96 E(vib) ... 0.03 freq. 974.23 E(vib) ... 0.03 freq. 981.79 E(vib) ... 0.02 freq. 985.47 E(vib) ... 0.02 freq. 990.89 E(vib) ... 0.02 freq. 1024.81 E(vib) ... 0.02 freq. 1040.56 E(vib) ... 0.02 freq. 1043.07 E(vib) ... 0.02 freq. 1056.86 E(vib) ... 0.02 freq. 1068.98 E(vib) ... 0.02 freq. 1082.90 E(vib) ... 0.02 freq. 1083.94 E(vib) ... 0.02 freq. 1103.82 E(vib) ... 0.02 freq. 1126.04 E(vib) ... 0.01 freq. 1134.08 E(vib) ... 0.01 freq. 1138.88 E(vib) ... 0.01 freq. 1141.29 E(vib) ... 0.01 freq. 1148.04 E(vib) ... 0.01 freq. 1153.82 E(vib) ... 0.01 freq. 1195.15 E(vib) ... 0.01 freq. 1198.20 E(vib) ... 0.01 freq. 1211.41 E(vib) ... 0.01 freq. 1216.76 E(vib) ... 0.01 freq. 1248.27 E(vib) ... 0.01 freq. 1253.77 E(vib) ... 0.01 freq. 1256.23 E(vib) ... 0.01 freq. 1270.15 E(vib) ... 0.01 freq. 1276.10 E(vib) ... 0.01 freq. 1287.09 E(vib) ... 0.01 freq. 1299.10 E(vib) ... 0.01 freq. 1304.32 E(vib) ... 0.01 freq. 1322.98 E(vib) ... 0.01 freq. 1340.52 E(vib) ... 0.01 freq. 1350.78 E(vib) ... 0.01 freq. 1353.99 E(vib) ... 0.01 freq. 1359.60 E(vib) ... 0.01 freq. 1390.96 E(vib) ... 0.00 freq. 1391.87 E(vib) ... 0.00 freq. 1400.86 E(vib) ... 0.00 freq. 1404.56 E(vib) ... 0.00 freq. 1407.49 E(vib) ... 0.00 freq. 1408.28 E(vib) ... 0.00 freq. 1410.28 E(vib) ... 0.00 freq. 1411.47 E(vib) ... 0.00 freq. 1416.70 E(vib) ... 0.00 freq. 1417.46 E(vib) ... 0.00 freq. 1423.44 E(vib) ... 0.00 freq. 1424.39 E(vib) ... 0.00 freq. 1427.59 E(vib) ... 0.00 freq. 1428.59 E(vib) ... 0.00 freq. 1430.49 E(vib) ... 0.00 freq. 1431.92 E(vib) ... 0.00 freq. 1432.89 E(vib) ... 0.00 freq. 1433.80 E(vib) ... 0.00 freq. 1435.51 E(vib) ... 0.00 freq. 1440.82 E(vib) ... 0.00 freq. 1441.43 E(vib) ... 0.00 freq. 1442.86 E(vib) ... 0.00 freq. 1449.39 E(vib) ... 0.00 freq. 1456.74 E(vib) ... 0.00 freq. 1460.03 E(vib) ... 0.00 freq. 1467.68 E(vib) ... 0.00 freq. 3036.98 E(vib) ... 0.00 freq. 3040.16 E(vib) ... 0.00 freq. 3042.09 E(vib) ... 0.00 freq. 3043.02 E(vib) ... 0.00 freq. 3047.50 E(vib) ... 0.00 freq. 3054.80 E(vib) ... 0.00 freq. 3058.84 E(vib) ... 0.00 freq. 3062.50 E(vib) ... 0.00 freq. 3068.99 E(vib) ... 0.00 freq. 3075.47 E(vib) ... 0.00 freq. 3080.39 E(vib) ... 0.00 freq. 3085.90 E(vib) ... 0.00 freq. 3086.75 E(vib) ... 0.00 freq. 3101.89 E(vib) ... 0.00 freq. 3116.81 E(vib) ... 0.00 freq. 3119.27 E(vib) ... 0.00 freq. 3121.85 E(vib) ... 0.00 freq. 3136.33 E(vib) ... 0.00 freq. 3141.85 E(vib) ... 0.00 freq. 3146.98 E(vib) ... 0.00 freq. 3152.17 E(vib) ... 0.00 freq. 3154.03 E(vib) ... 0.00 freq. 3157.06 E(vib) ... 0.00 freq. 3160.93 E(vib) ... 0.00 freq. 3164.41 E(vib) ... 0.00 freq. 3175.07 E(vib) ... 0.00 freq. 3201.92 E(vib) ... 0.00 freq. 3206.95 E(vib) ... 0.00 freq. 3214.99 E(vib) ... 0.00 freq. 3218.19 E(vib) ... 0.00 freq. 3732.84 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 ... -2188.42349861 Eh Zero point energy ... 0.45281494 Eh 284.15 kcal/mol Thermal vibrational correction ... 0.01778211 Eh 11.16 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 -2187.95006901 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02061465 Eh 12.94 kcal/mol Non-thermal (ZPE) correction 0.45281494 Eh 284.15 kcal/mol ----------------------------------------------------------------------- Total correction 0.47342960 Eh 297.08 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2187.95006901 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2187.94912480 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: 0.015343 0.014292 0.010264 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 ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.02989610 Eh 18.76 kcal/mol Rotational entropy ... 0.01565002 Eh 9.82 kcal/mol Translational entropy ... 0.02051125 Eh 12.87 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06736628 Eh 42.27 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2187.94912480 Eh Total entropy correction ... -0.06736628 Eh -42.27 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2188.01649108 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.40700753 Eh 255.40 kcal/mol Timings for individual modules: Sum of individual times ... 3230.011 sec (= 53.834 min) GTO integral calculation ... 7.708 sec (= 0.128 min) 0.2 % SCF iterations ... 37.764 sec (= 0.629 min) 1.2 % Analytical frequency calculation... 3184.538 sec (= 53.076 min) 98.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 53 minutes 58 seconds 786 msec