***************** * 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 = 008_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMCS)]+ Using O3LYP | 2> !UKS 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> * xyz 1 3 | 12> Fe -0.0050034928876 -0.00225344481243 0.01721723515515 newGTO "def2-TZVPP" end | 13> O 0.00292982590586 -0.0001634223905 1.66294414115543 newGTO "def2-TZVP" end | 14> N 2.0603304646294 0.0004758075798 0.10997809674587 newGTO "def2-TZVP" end | 15> N -0.27755671401728 2.09335327703323 0.18216932575321 newGTO "def2-TZVP" end | 16> N -2.11415836092511 -0.07764190015655 -0.01743846734683 newGTO "def2-TZVP" end | 17> N 0.15490406835879 -2.16275689767231 0.04677993340534 newGTO "def2-TZVP" end | 18> S 0.2314538399066 0.0071869205747 -2.29623699476636 newGTO "def2-TZVP" end | 19> C -1.58585772682977 2.16296711891647 0.86385886407277 | 20> C -2.58841038464076 1.32004305570103 0.1443025406909 | 21> C -2.53914554616548 -0.86730852010643 1.16647341056983 | 22> C -2.08038149496458 -2.31181977191186 1.21526644251307 | 23> C -0.59257466864401 -2.61024568477391 1.24564937873209 | 24> C 1.604193044153 -2.43483792484332 0.20748083030245 | 25> C 2.34937626579551 -1.2791435438749 0.79701884608869 | 26> C 2.62348398927746 1.06285611344498 0.97900049885006 | 27> C 2.15987860772142 2.47070968550391 0.70128972942017 | 28> C 0.71979138690418 2.71516123736727 1.0766290528201 | 29> C -0.33668974714997 2.86662948160084 -1.06735501000141 | 30> C -2.77378595067722 -0.59722170117607 -1.22571366567018 | 31> C -0.27535201458766 -2.97619216090084 -1.10219085098651 | 32> C 2.72627136418419 0.10758312692088 -1.21703619420998 | 33> C 1.96178130130294 -0.48910572098456 -2.36955460563457 | 34> H -1.93231680257987 3.21075203724709 0.90560064596405 | 35> H -1.44394663318492 1.80559441072897 1.89013550276103 | 36> H -2.78047437427397 1.72714408231014 -0.85613539238873 | 37> H -3.55048729740431 1.32540608473181 0.68245160143984 | 38> H -3.64477464067351 -0.85798689916762 1.18201839776662 | 39> H -2.18263339578503 -0.33200269459084 2.05418863651098 | 40> H -2.49233978966253 -2.72235355921145 2.15338262244851 | 41> H -2.57365504061277 -2.8947827959922 0.42226397896624 | 42> H -0.12862713724135 -2.14112423391217 2.12094335694047 | 43> H -0.4591412569497 -3.70485747988059 1.33129809217056 | 44> H 1.74389276886979 -3.3232048697262 0.8469596626305 | 45> H 2.01152658699802 -2.69021213203581 -0.776321709863 | 46> H 3.43447002902724 -1.48054119067319 0.76263820368854 | 47> H 2.0597197338572 -1.14542680192303 1.84558677022509 | 48> H 3.72356068303247 1.00267241506862 0.89639336600176 | 49> H 2.35151932529807 0.81038070244457 2.01187513012597 | 50> H 2.3755222996318 2.79037703532434 -0.33062601670456 | 51> H 2.77134586343479 3.12887407763775 1.3394850513349 | 52> H 0.5437329570241 2.31486785554126 2.08325630055207 | 53> H 0.51281356611085 3.80011592530011 1.10126317427605 | 54> H -0.62662740286159 3.90781831948885 -0.83293997059659 | 55> H -1.06092443816726 2.43420944139434 -1.76554599533457 | 56> H 0.6387022751462 2.8577747676773 -1.56406681785799 | 57> H -3.86910126772312 -0.5087313067994 -1.10983593081884 | 58> H -2.5217733013084 -1.64661721029463 -1.39395099817975 | 59> H -2.45299672423708 -0.02020538533171 -2.10199605629555 | 60> H 0.05411526517113 -4.01981325173912 -0.94885377300573 | 61> H 0.15423971155436 -2.57424960274547 -2.02696030782156 | 62> H -1.36367298605479 -2.97613144429774 -1.20640029466963 | 63> H 3.73744433692287 -0.33147518254748 -1.13136084477492 | 64> H 2.84991592629575 1.17816840008541 -1.41817595001723 | 65> H 2.4023182584551 -0.10423551063386 -3.30350149785824 | 66> H 2.05784280380748 -1.58547143914834 -2.41328481385951 | 67> * | 68> | 69> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.005003 -0.002253 0.017217 O 0.002930 -0.000163 1.662944 N 2.060330 0.000476 0.109978 N -0.277557 2.093353 0.182169 N -2.114158 -0.077642 -0.017438 N 0.154904 -2.162757 0.046780 S 0.231454 0.007187 -2.296237 C -1.585858 2.162967 0.863859 C -2.588410 1.320043 0.144303 C -2.539146 -0.867309 1.166473 C -2.080381 -2.311820 1.215266 C -0.592575 -2.610246 1.245649 C 1.604193 -2.434838 0.207481 C 2.349376 -1.279144 0.797019 C 2.623484 1.062856 0.979000 C 2.159879 2.470710 0.701290 C 0.719791 2.715161 1.076629 C -0.336690 2.866629 -1.067355 C -2.773786 -0.597222 -1.225714 C -0.275352 -2.976192 -1.102191 C 2.726271 0.107583 -1.217036 C 1.961781 -0.489106 -2.369555 H -1.932317 3.210752 0.905601 H -1.443947 1.805594 1.890136 H -2.780474 1.727144 -0.856135 H -3.550487 1.325406 0.682452 H -3.644775 -0.857987 1.182018 H -2.182633 -0.332003 2.054189 H -2.492340 -2.722354 2.153383 H -2.573655 -2.894783 0.422264 H -0.128627 -2.141124 2.120943 H -0.459141 -3.704857 1.331298 H 1.743893 -3.323205 0.846960 H 2.011527 -2.690212 -0.776322 H 3.434470 -1.480541 0.762638 H 2.059720 -1.145427 1.845587 H 3.723561 1.002672 0.896393 H 2.351519 0.810381 2.011875 H 2.375522 2.790377 -0.330626 H 2.771346 3.128874 1.339485 H 0.543733 2.314868 2.083256 H 0.512814 3.800116 1.101263 H -0.626627 3.907818 -0.832940 H -1.060924 2.434209 -1.765546 H 0.638702 2.857775 -1.564067 H -3.869101 -0.508731 -1.109836 H -2.521773 -1.646617 -1.393951 H -2.452997 -0.020205 -2.101996 H 0.054115 -4.019813 -0.948854 H 0.154240 -2.574250 -2.026960 H -1.363673 -2.976131 -1.206400 H 3.737444 -0.331475 -1.131361 H 2.849916 1.178168 -1.418176 H 2.402318 -0.104236 -3.303501 H 2.057843 -1.585471 -2.413285 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.009455 -0.004258 0.032536 1 O 8.0000 0 15.999 0.005537 -0.000309 3.142509 2 N 7.0000 0 14.007 3.893460 0.000899 0.207828 3 N 7.0000 0 14.007 -0.524506 3.955864 0.344250 4 N 7.0000 0 14.007 -3.995180 -0.146722 -0.032954 5 N 7.0000 0 14.007 0.292726 -4.087018 0.088401 6 S 16.0000 0 32.060 0.437384 0.013581 -4.339259 7 C 6.0000 0 12.011 -2.996837 4.087415 1.632457 8 C 6.0000 0 12.011 -4.891387 2.494520 0.272692 9 C 6.0000 0 12.011 -4.798290 -1.638976 2.204315 10 C 6.0000 0 12.011 -3.931351 -4.368706 2.296521 11 C 6.0000 0 12.011 -1.119804 -4.932649 2.353936 12 C 6.0000 0 12.011 3.031486 -4.601177 0.392082 13 C 6.0000 0 12.011 4.439678 -2.417231 1.506147 14 C 6.0000 0 12.011 4.957666 2.008507 1.850043 15 C 6.0000 0 12.011 4.081579 4.668965 1.325246 16 C 6.0000 0 12.011 1.360209 5.130911 2.034534 17 C 6.0000 0 12.011 -0.636251 5.417145 -2.017009 18 C 6.0000 0 12.011 -5.241696 -1.128585 -2.316263 19 C 6.0000 0 12.011 -0.520340 -5.624188 -2.082839 20 C 6.0000 0 12.011 5.151906 0.203303 -2.299865 21 C 6.0000 0 12.011 3.707229 -0.924276 -4.477809 22 H 1.0000 0 1.008 -3.651550 6.067442 1.711337 23 H 1.0000 0 1.008 -2.728664 3.412079 3.571838 24 H 1.0000 0 1.008 -5.254335 3.263829 -1.617861 25 H 1.0000 0 1.008 -6.709449 2.504655 1.289647 26 H 1.0000 0 1.008 -6.887626 -1.621360 2.233691 27 H 1.0000 0 1.008 -4.124579 -0.627394 3.881854 28 H 1.0000 0 1.008 -4.709840 -5.144503 4.069303 29 H 1.0000 0 1.008 -4.863503 -5.470347 0.797963 30 H 1.0000 0 1.008 -0.243070 -4.046138 4.008002 31 H 1.0000 0 1.008 -0.867651 -7.001166 2.515789 32 H 1.0000 0 1.008 3.295480 -6.279947 1.600522 33 H 1.0000 0 1.008 3.801234 -5.083764 -1.467035 34 H 1.0000 0 1.008 6.490208 -2.797817 1.441177 35 H 1.0000 0 1.008 3.892306 -2.164543 3.487654 36 H 1.0000 0 1.008 7.036510 1.894776 1.693938 37 H 1.0000 0 1.008 4.443728 1.531398 3.801893 38 H 1.0000 0 1.008 4.489087 5.273048 -0.624793 39 H 1.0000 0 1.008 5.237085 5.912715 2.531260 40 H 1.0000 0 1.008 1.027506 4.374466 3.936784 41 H 1.0000 0 1.008 0.969077 7.181178 2.081086 42 H 1.0000 0 1.008 -1.184154 7.384706 -1.574028 43 H 1.0000 0 1.008 -2.004857 4.599989 -3.336398 44 H 1.0000 0 1.008 1.206972 5.400412 -2.955658 45 H 1.0000 0 1.008 -7.311542 -0.961363 -2.097286 46 H 1.0000 0 1.008 -4.765461 -3.111656 -2.634186 47 H 1.0000 0 1.008 -4.635492 -0.038183 -3.972197 48 H 1.0000 0 1.008 0.102263 -7.596346 -1.793074 49 H 1.0000 0 1.008 0.291471 -4.864627 -3.830400 50 H 1.0000 0 1.008 -2.576968 -5.624073 -2.279766 51 H 1.0000 0 1.008 7.062746 -0.626397 -2.137962 52 H 1.0000 0 1.008 5.385561 2.226416 -2.679964 53 H 1.0000 0 1.008 4.539724 -0.196977 -6.242713 54 H 1.0000 0 1.008 3.888759 -2.996107 -4.560447 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.645747354509 0.00000000 0.00000000 N 1 2 0 2.067417805460 87.15210175 0.00000000 N 1 2 3 2.119684406506 85.50029824 262.63982915 N 1 2 3 2.110786273947 91.21936395 178.02639503 N 1 2 3 2.166614767579 89.27038234 85.84301786 S 1 2 3 2.325526104922 173.88027973 357.21050834 C 4 1 2 1.476888030205 101.32789368 296.87974045 C 5 1 2 1.484788998986 106.48420955 83.13300074 C 5 1 2 1.485205310034 106.96742295 326.92309862 C 10 5 1 1.516396376688 116.45939284 297.76047381 C 6 1 2 1.481977943085 105.95690426 33.39727931 C 6 1 2 1.483337924739 104.86229561 276.50832765 C 3 1 2 1.480877493599 102.39582534 62.32195645 C 3 1 2 1.483574649949 113.98120927 308.51803591 C 15 3 1 1.508013561485 116.35705361 307.16556542 C 4 1 2 1.476958556389 112.11851858 51.10833094 C 4 1 2 1.470633832672 117.31549659 177.91366395 C 5 1 2 1.471394128598 118.29744854 202.43217823 C 6 1 2 1.472049961028 121.25219486 157.40884584 C 3 1 2 1.488595374156 114.01703629 184.55324954 C 21 3 1 1.506247431909 115.24841881 330.00249825 H 8 4 1 1.104368372694 109.88129546 187.36676782 H 8 4 1 1.095946052584 107.58695689 69.61942621 H 9 5 1 1.097039598157 107.81238592 95.64868762 H 9 5 1 1.102372514052 109.66465115 211.68507433 H 10 5 1 1.105777660231 107.02762085 176.78601113 H 10 5 1 1.096216932257 107.02715578 61.15891624 H 11 10 5 1.103770625693 105.58923081 180.11696369 H 11 10 5 1.100916702332 110.22405237 292.27766754 H 12 6 1 1.096112127404 107.65447112 300.71941100 H 12 6 1 1.106035785794 107.49547029 184.47800797 H 13 6 1 1.103469536889 109.52067538 143.71570854 H 13 6 1 1.094990428662 107.99297217 259.43646226 H 14 3 1 1.104161000811 109.57125924 170.71190629 H 14 3 1 1.096027264761 106.66936259 287.57376489 H 15 3 1 1.104814350056 107.16703660 183.52830498 H 15 3 1 1.097514745025 107.00572738 68.19831986 H 16 15 3 1.101607699457 112.53422165 301.85025829 H 16 15 3 1.101982686251 106.28105470 187.32673107 H 17 4 1 1.097510718919 107.07254447 295.34747545 H 17 4 1 1.104795606937 107.48401746 179.61396692 H 18 4 1 1.105933294119 108.99450981 171.84016524 H 18 4 1 1.094976543514 111.14372720 51.08697064 H 18 4 1 1.094618939715 110.21035647 292.30236713 H 19 5 1 1.104976851833 109.26793773 183.66453198 H 19 5 1 1.092266043622 111.24210222 63.55675491 H 19 5 1 1.097143739293 109.82066382 303.61455305 H 20 6 1 1.105081865365 109.05103128 170.19874153 H 20 6 1 1.096040792818 109.95918794 49.17030217 H 20 6 1 1.093298746352 111.42721782 289.40150741 H 21 3 1 1.105704863610 108.14782392 204.51106384 H 21 3 1 1.096311090076 106.51538354 89.34733714 H 22 21 3 1.102022997458 107.89165432 164.25084482 H 22 21 3 1.101434487993 112.36051192 280.99151219 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.110011785648 0.00000000 0.00000000 N 1 2 0 3.906853456713 87.15210175 0.00000000 N 1 2 3 4.005623018640 85.50029824 262.63982915 N 1 2 3 3.988807984999 91.21936395 178.02639503 N 1 2 3 4.094308548434 89.27038234 85.84301786 S 1 2 3 4.394607455587 173.88027973 357.21050834 C 4 1 2 2.790913907554 101.32789368 296.87974045 C 5 1 2 2.805844574743 106.48420955 83.13300074 C 5 1 2 2.806631288610 106.96742295 326.92309862 C 10 5 1 2.865573862411 116.45939284 297.76047381 C 6 1 2 2.800532448943 105.95690426 33.39727931 C 6 1 2 2.803102441816 104.86229561 276.50832765 C 3 1 2 2.798452900789 102.39582534 62.32195645 C 3 1 2 2.803549787633 113.98120927 308.51803591 C 15 3 1 2.849732637447 116.35705361 307.16556542 C 4 1 2 2.791047182727 112.11851858 51.10833094 C 4 1 2 2.779095187030 117.31549659 177.91366395 C 5 1 2 2.780531938110 118.29744854 202.43217823 C 6 1 2 2.781771281792 121.25219486 157.40884584 C 3 1 2 2.813037581376 114.01703629 184.55324954 C 21 3 1 2.846395136230 115.24841881 330.00249825 H 8 4 1 2.086953775355 109.88129546 187.36676782 H 8 4 1 2.071037896935 107.58695689 69.61942621 H 9 5 1 2.073104398584 107.81238592 95.64868762 H 9 5 1 2.083182149121 109.66465115 211.68507433 H 10 5 1 2.089616942845 107.02762085 176.78601113 H 10 5 1 2.071549785334 107.02715578 61.15891624 H 11 10 5 2.085824197226 105.58923081 180.11696369 H 11 10 5 2.080431063666 110.22405237 292.27766754 H 12 6 1 2.071351732862 107.65447112 300.71941100 H 12 6 1 2.090104729467 107.49547029 184.47800797 H 13 6 1 2.085255221845 109.52067538 143.71570854 H 13 6 1 2.069232029437 107.99297217 259.43646226 H 14 3 1 2.086561899289 109.57125924 170.71190629 H 14 3 1 2.071191365710 106.66936259 287.57376489 H 15 3 1 2.087796550433 107.16703660 183.52830498 H 15 3 1 2.074002296037 107.00572738 68.19831986 H 16 15 3 2.081736858992 112.53422165 301.85025829 H 16 15 3 2.082445481337 106.28105470 187.32673107 H 17 4 1 2.073994687800 107.07254447 295.34747545 H 17 4 1 2.087761131071 107.48401746 179.61396692 H 18 4 1 2.089911048271 108.99450981 171.84016524 H 18 4 1 2.069205790309 111.14372720 51.08697064 H 18 4 1 2.068530017064 110.21035647 292.30236713 H 19 5 1 2.088103634287 109.26793773 183.66453198 H 19 5 1 2.064083687828 111.24210222 63.55675491 H 19 5 1 2.073301196811 109.82066382 303.61455305 H 20 6 1 2.088302081102 109.05103128 170.19874153 H 20 6 1 2.071216930032 109.95918794 49.17030217 H 20 6 1 2.066035213164 111.42721782 289.40150741 H 21 3 1 2.089479377168 108.14782392 204.51106384 H 21 3 1 2.071727717824 106.51538354 89.34733714 H 22 21 3 2.082521658479 107.89165432 164.25084482 H 22 21 3 2.081409536762 112.36051192 280.99151219 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type S : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6S 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 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6S 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 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 ************************************************************ * 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 ... 478 # of primitive gaussian functions ... 896 # of contracted shells ... 242 # of contracted basis functions ... 532 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 806 # of primitive gaussian functions ... 2112 # of contracted shells ... 505 # of contracted aux-basis functions ... 1483 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.79 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 ( 0.005 sec) 26132 of 29403 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.011 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.067 sec ( 0.018 min) One electron matrix time ... 0.353 sec ( 0.006 min) = 33.1% Schwartz matrix evaluation time ... 0.404 sec ( 0.007 min) = 37.9% Two index repulsion integral time ... 0.073 sec ( 0.001 min) = 6.9% Cholesky decomposition of V ... 0.183 sec ( 0.003 min) = 17.2% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1483 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 008_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 3 Number of Electrons NEL .... 200 Basis Dimension Dim .... 532 Nuclear Repulsion ENuc .... 3172.9691312760 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.533e-04 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.055 sec Total time needed ... 0.108 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) ... 64284 ( 0.0 sec) # of grid points (after weights+screening) ... 54875 ( 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 0.2 sec Total number of grid points ... 54875 Total number of batches ... 886 Average number of points per batch ... 61 Average number of grid points per atom ... 998 Average number of shells per batch ... 193.46 (79.94%) Average number of basis functions per batch ... 443.46 (83.36%) Average number of large shells per batch ... 144.26 (74.57%) Average number of large basis fcns per batch ... 322.26 (72.67%) Maximum spatial batch extension ... 3.38, 3.15, 19.20 au Average spatial batch extension ... 0.10, 0.11, 0.12 au Time for grid setup = 0.288 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 201.008296534 EX = -175.960153454 EC = -7.223137548 EX+EC = -183.183291002 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.9 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) ... 23876 ( 0.0 sec) # of grid points (after weights+screening) ... 20575 ( 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 ... 20575 Total number of batches ... 347 Average number of points per batch ... 59 Average number of grid points per atom ... 374 Average number of shells per batch ... 196.22 (81.08%) Average number of basis functions per batch ... 452.65 (85.08%) Average number of large shells per batch ... 149.35 (76.11%) Average number of large basis fcns per batch ... 340.39 (75.20%) Maximum spatial batch extension ... 4.04, 3.11, 7.93 au Average spatial batch extension ... 0.14, 0.12, 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 ... 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) ... 30632 ( 0.0 sec) # of grid points (after weights+screening) ... 26347 ( 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 ... 26347 Total number of batches ... 439 Average number of points per batch ... 60 Average number of grid points per atom ... 479 Average number of shells per batch ... 195.72 (80.88%) Average number of basis functions per batch ... 450.76 (84.73%) Average number of large shells per batch ... 147.38 (75.30%) Average number of large basis fcns per batch ... 333.45 (73.97%) Maximum spatial batch extension ... 3.56, 3.19, 8.97 au Average spatial batch extension ... 0.13, 0.12, 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 ... 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) ... 55608 ( 0.0 sec) # of grid points (after weights+screening) ... 47632 ( 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 ... 47632 Total number of batches ... 776 Average number of points per batch ... 61 Average number of grid points per atom ... 866 Average number of shells per batch ... 193.64 (80.02%) Average number of basis functions per batch ... 444.04 (83.47%) Average number of large shells per batch ... 145.62 (75.20%) Average number of large basis fcns per batch ... 327.10 (73.66%) Maximum spatial batch extension ... 3.21, 3.32, 18.14 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.043 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 Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for S used is 4.0818 Bohr (= 2.1600 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1345 GEPOL Volume ... 2625.2526 GEPOL Surface-area ... 1073.5593 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)**** 0 -2544.0661847386 0.000000000000 0.05319831 0.00040770 0.2633819 0.136352400 1 -2544.5703334467 -0.504148708124 0.05605268 0.00051439 0.1563420 0.089153337 2 -2544.8147063014 -0.244372854737 0.04919789 0.00046629 0.0931071 0.039764950 3 -2544.8665646312 -0.051858329763 0.06443399 0.00046845 0.0583116 0.023229758 4 -2544.8800455392 -0.013480908044 0.01469541 0.00014842 0.0269056 0.011407580 5 -2544.8924455373 -0.012399998006 0.00790654 0.00011192 0.0132884 0.007178999 6 -2544.8994912952 -0.007045757921 0.02035911 0.00026042 0.0110343 0.005727367 7 -2544.9087307949 -0.009239499775 0.01007428 0.00009580 0.0218923 0.007648335 8 -2544.9110275403 -0.002296745354 0.00635298 0.00007537 0.0114016 0.005222576 9 -2544.9122764492 -0.001248908911 0.00387419 0.00004074 0.0024650 0.001879098 10 -2544.9125093977 -0.000232948481 0.00171910 0.00002070 0.0008645 0.000940711 *** 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 11 -2544.91255942 -0.0000500257 0.000300 0.000300 0.000541 0.000008 *** Restarting incremental Fock matrix formation *** 12 -2544.91258143 -0.0000220082 0.000244 0.001260 0.000571 0.000008 13 -2544.91257338 0.0000080520 0.000533 0.000900 0.000592 0.000005 14 -2544.91258509 -0.0000117150 0.000139 0.000661 0.000405 0.000004 15 -2544.91258295 0.0000021401 0.000599 0.000674 0.000304 0.000002 16 -2544.91258362 -0.0000006691 0.000423 0.000804 0.000452 0.000006 17 -2544.91257993 0.0000036949 0.000293 0.000713 0.000297 0.000004 18 -2544.91258585 -0.0000059178 0.000057 0.000249 0.000082 0.000001 19 -2544.91258575 0.0000000929 0.000071 0.000135 0.000069 0.000001 20 -2544.91258592 -0.0000001686 0.000012 0.000089 0.000031 0.000000 21 -2544.91258580 0.0000001238 0.000008 0.000062 0.000021 0.000000 22 -2544.91258593 -0.0000001291 0.000006 0.000074 0.000025 0.000000 23 -2544.91258595 -0.0000000240 0.000004 0.000048 0.000016 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 24 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) ... 252728 ( 0.0 sec) # of grid points (after weights+screening) ... 210001 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 210001 Total number of batches ... 3304 Average number of points per batch ... 63 Average number of grid points per atom ... 3818 Average number of shells per batch ... 188.15 (77.75%) Average number of basis functions per batch ... 428.46 (80.54%) Average number of large shells per batch ... 136.94 (72.78%) Average number of large basis fcns per batch ... 303.57 (70.85%) Maximum spatial batch extension ... 4.54, 3.62, 19.97 au Average spatial batch extension ... 0.06, 0.06, 0.07 au Final grid set up in 1.5 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.002011654 Integrated number of electrons ... 200.000870004 Previous integrated no of electrons ... 200.013969879 Old exchange energy = -23.562200894 Eh New exchange energy = -23.561797598 Eh Exchange energy change after final integration = 0.000403296 Eh Total energy after final integration = -2544.910170964 Eh Final COS-X integration done in = 12.009 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2544.91017096 Eh -69250.52638 eV Components: Nuclear Repulsion : 3172.96913128 Eh 86340.87955 eV Electronic Energy : -5717.87930224 Eh -155591.40593 eV One Electron Energy: -9793.73302161 Eh -266501.02417 eV Two Electron Energy: 4075.85371937 Eh 110909.61824 eV CPCM Dielectric : -0.07394062 Eh -2.01203 eV Virial components: Potential Energy : -5081.27568276 Eh -138268.54076 eV Kinetic Energy : 2536.36551180 Eh 69018.01438 eV Virial Ratio : 2.00336886 DFT components: N(Alpha) : 101.000427643745 electrons N(Beta) : 99.000442359787 electrons N(Total) : 200.000870003532 electrons E(X) : -177.000006541738 Eh E(C) : -8.403336054820 Eh E(XC) : -185.403342596558 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03386271 Charge-correction : 0.00304310 Eh 0.08281 eV Free-energy (cav+disp) : 0.00534561 Eh 0.14546 eV Corrected G(solv) : -2544.90178226 Eh -69250.29811 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7230e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6427e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.6241e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9494e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (008_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (008_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (008_Freq_O.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 : 2.038987 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.038987 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.417611 -6950.2665 1 1.0000 -88.390485 -2405.2274 2 1.0000 -29.895702 -813.5034 3 1.0000 -25.811920 -702.3781 4 1.0000 -25.796124 -701.9482 5 1.0000 -25.795094 -701.9202 6 1.0000 -18.917073 -514.7597 7 1.0000 -14.227433 -387.1481 8 1.0000 -14.226983 -387.1359 9 1.0000 -14.225258 -387.0890 10 1.0000 -14.222818 -387.0226 11 1.0000 -10.082898 -274.3696 12 1.0000 -10.082201 -274.3506 13 1.0000 -10.081274 -274.3254 14 1.0000 -10.080769 -274.3117 15 1.0000 -10.079592 -274.2796 16 1.0000 -10.079065 -274.2653 17 1.0000 -10.078502 -274.2500 18 1.0000 -10.076931 -274.2072 19 1.0000 -10.076352 -274.1915 20 1.0000 -10.070418 -274.0300 21 1.0000 -10.067586 -273.9529 22 1.0000 -10.066689 -273.9285 23 1.0000 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-8.8728 88 1.0000 -0.319666 -8.6986 89 1.0000 -0.315931 -8.5969 90 1.0000 -0.306672 -8.3450 91 1.0000 -0.297100 -8.0845 92 1.0000 -0.289433 -7.8759 93 1.0000 -0.280063 -7.6209 94 1.0000 -0.258198 -7.0259 95 1.0000 -0.257975 -7.0199 96 1.0000 -0.227620 -6.1939 97 1.0000 -0.222323 -6.0497 98 1.0000 -0.196775 -5.3545 99 0.0000 -0.097772 -2.6605 100 0.0000 -0.090283 -2.4567 101 0.0000 -0.070862 -1.9283 102 0.0000 -0.038236 -1.0405 103 0.0000 0.032057 0.8723 104 0.0000 0.037083 1.0091 105 0.0000 0.046771 1.2727 106 0.0000 0.053342 1.4515 107 0.0000 0.055113 1.4997 108 0.0000 0.062951 1.7130 109 0.0000 0.068534 1.8649 110 0.0000 0.072703 1.9784 111 0.0000 0.075387 2.0514 112 0.0000 0.081345 2.2135 113 0.0000 0.087870 2.3911 114 0.0000 0.088596 2.4108 115 0.0000 0.090297 2.4571 116 0.0000 0.093622 2.5476 117 0.0000 0.101798 2.7701 118 0.0000 0.107537 2.9262 119 0.0000 0.109354 2.9757 120 0.0000 0.116137 3.1603 121 0.0000 0.122050 3.3211 122 0.0000 0.125047 3.4027 123 0.0000 0.125369 3.4115 124 0.0000 0.127229 3.4621 125 0.0000 0.128338 3.4923 126 0.0000 0.131699 3.5837 127 0.0000 0.137793 3.7495 128 0.0000 0.139467 3.7951 129 0.0000 0.140755 3.8301 130 0.0000 0.146399 3.9837 131 0.0000 0.149447 4.0667 132 0.0000 0.154219 4.1965 133 0.0000 0.158823 4.3218 134 0.0000 0.161311 4.3895 135 0.0000 0.163980 4.4621 136 0.0000 0.167053 4.5457 137 0.0000 0.175538 4.7766 138 0.0000 0.176598 4.8055 139 0.0000 0.184496 5.0204 140 0.0000 0.188812 5.1378 141 0.0000 0.192201 5.2300 142 0.0000 0.195415 5.3175 143 0.0000 0.197385 5.3711 144 0.0000 0.200979 5.4689 145 0.0000 0.208252 5.6668 146 0.0000 0.211824 5.7640 147 0.0000 0.215999 5.8776 148 0.0000 0.219450 5.9716 149 0.0000 0.229681 6.2499 150 0.0000 0.231529 6.3002 151 0.0000 0.235836 6.4174 152 0.0000 0.241627 6.5750 153 0.0000 0.246375 6.7042 154 0.0000 0.258171 7.0252 155 0.0000 0.265481 7.2241 156 0.0000 0.276225 7.5165 157 0.0000 0.279467 7.6047 158 0.0000 0.284350 7.7376 159 0.0000 0.298703 8.1281 160 0.0000 0.307106 8.3568 161 0.0000 0.313262 8.5243 162 0.0000 0.322454 8.7744 163 0.0000 0.335148 9.1198 164 0.0000 0.354954 9.6588 165 0.0000 0.365741 9.9523 166 0.0000 0.367941 10.0122 167 0.0000 0.382984 10.4215 168 0.0000 0.392484 10.6800 169 0.0000 0.395770 10.7695 170 0.0000 0.407717 11.0946 171 0.0000 0.413041 11.2394 172 0.0000 0.416369 11.3300 173 0.0000 0.420156 11.4330 174 0.0000 0.423218 11.5164 175 0.0000 0.427718 11.6388 176 0.0000 0.442068 12.0293 177 0.0000 0.447891 12.1877 178 0.0000 0.452956 12.3256 179 0.0000 0.463828 12.6214 180 0.0000 0.473239 12.8775 181 0.0000 0.476187 12.9577 182 0.0000 0.479982 13.0610 183 0.0000 0.486604 13.2412 184 0.0000 0.490101 13.3363 185 0.0000 0.496721 13.5165 186 0.0000 0.510799 13.8995 187 0.0000 0.512775 13.9533 188 0.0000 0.521022 14.1777 189 0.0000 0.533635 14.5209 190 0.0000 0.537498 14.6261 191 0.0000 0.540200 14.6996 192 0.0000 0.545907 14.8549 193 0.0000 0.557927 15.1820 194 0.0000 0.561954 15.2915 195 0.0000 0.564539 15.3619 196 0.0000 0.565950 15.4003 197 0.0000 0.572889 15.5891 198 0.0000 0.581458 15.8223 199 0.0000 0.586623 15.9628 200 0.0000 0.589437 16.0394 201 0.0000 0.595679 16.2093 202 0.0000 0.600548 16.3417 203 0.0000 0.605435 16.4747 204 0.0000 0.617780 16.8106 205 0.0000 0.620965 16.8973 206 0.0000 0.623491 16.9661 207 0.0000 0.627012 17.0619 208 0.0000 0.631833 17.1931 209 0.0000 0.634275 17.2595 210 0.0000 0.638598 17.3771 211 0.0000 0.643982 17.5237 212 0.0000 0.647314 17.6143 213 0.0000 0.649838 17.6830 214 0.0000 0.655256 17.8304 215 0.0000 0.656591 17.8667 216 0.0000 0.661959 18.0128 217 0.0000 0.663575 18.0568 218 0.0000 0.668229 18.1834 219 0.0000 0.669889 18.2286 220 0.0000 0.670795 18.2533 221 0.0000 0.676435 18.4067 222 0.0000 0.678474 18.4622 223 0.0000 0.684402 18.6235 224 0.0000 0.687823 18.7166 225 0.0000 0.691324 18.8119 226 0.0000 0.692969 18.8566 227 0.0000 0.694858 18.9080 228 0.0000 0.701184 19.0802 229 0.0000 0.702681 19.1209 230 0.0000 0.713190 19.4069 231 0.0000 0.716621 19.5003 232 0.0000 0.720079 19.5944 233 0.0000 0.722311 19.6551 234 0.0000 0.724729 19.7209 235 0.0000 0.728820 19.8322 236 0.0000 0.732166 19.9233 237 0.0000 0.735015 20.0008 238 0.0000 0.745840 20.2953 239 0.0000 0.750403 20.4195 240 0.0000 0.753399 20.5010 241 0.0000 0.756495 20.5853 242 0.0000 0.765007 20.8169 243 0.0000 0.772110 21.0102 244 0.0000 0.775327 21.0977 245 0.0000 0.781568 21.2675 246 0.0000 0.783085 21.3088 247 0.0000 0.791389 21.5348 248 0.0000 0.802165 21.8280 249 0.0000 0.813755 22.1434 250 0.0000 0.819348 22.2956 251 0.0000 0.825147 22.4534 252 0.0000 0.829059 22.5599 253 0.0000 0.833567 22.6825 254 0.0000 0.843056 22.9407 255 0.0000 0.862345 23.4656 256 0.0000 0.867867 23.6159 257 0.0000 0.879116 23.9220 258 0.0000 0.888314 24.1723 259 0.0000 0.892661 24.2906 260 0.0000 0.901347 24.5269 261 0.0000 0.925707 25.1898 262 0.0000 0.931149 25.3378 263 0.0000 0.945678 25.7332 264 0.0000 0.956127 26.0175 265 0.0000 0.975823 26.5535 266 0.0000 0.979760 26.6606 267 0.0000 0.984891 26.8002 268 0.0000 1.000197 27.2167 269 0.0000 1.016601 27.6631 270 0.0000 1.037659 28.2361 271 0.0000 1.038878 28.2693 272 0.0000 1.066635 29.0246 273 0.0000 1.069241 29.0955 274 0.0000 1.079878 29.3850 275 0.0000 1.096358 29.8334 276 0.0000 1.101701 29.9788 277 0.0000 1.106041 30.0969 278 0.0000 1.124476 30.5986 279 0.0000 1.131187 30.7812 280 0.0000 1.144164 31.1343 281 0.0000 1.154836 31.4247 282 0.0000 1.164027 31.6748 283 0.0000 1.167234 31.7620 284 0.0000 1.199935 32.6519 285 0.0000 1.215342 33.0711 286 0.0000 1.219958 33.1967 287 0.0000 1.240987 33.7690 288 0.0000 1.246902 33.9299 289 0.0000 1.254727 34.1429 290 0.0000 1.271991 34.6126 291 0.0000 1.275789 34.7160 292 0.0000 1.285888 34.9908 293 0.0000 1.304644 35.5012 294 0.0000 1.323925 36.0258 295 0.0000 1.332017 36.2460 296 0.0000 1.343219 36.5508 297 0.0000 1.354111 36.8472 298 0.0000 1.384366 37.6705 299 0.0000 1.391505 37.8648 300 0.0000 1.419326 38.6218 301 0.0000 1.437224 39.1088 302 0.0000 1.464080 39.8396 303 0.0000 1.484007 40.3819 304 0.0000 1.498382 40.7730 305 0.0000 1.509500 41.0756 306 0.0000 1.539828 41.9009 307 0.0000 1.544607 42.0309 308 0.0000 1.566518 42.6271 309 0.0000 1.586817 43.1795 310 0.0000 1.592124 43.3239 311 0.0000 1.599596 43.5272 312 0.0000 1.609219 43.7891 313 0.0000 1.614786 43.9405 314 0.0000 1.622428 44.1485 315 0.0000 1.633233 44.4425 316 0.0000 1.639593 44.6156 317 0.0000 1.649439 44.8835 318 0.0000 1.658197 45.1218 319 0.0000 1.664314 45.2883 320 0.0000 1.670894 45.4673 321 0.0000 1.679233 45.6943 322 0.0000 1.687386 45.9161 323 0.0000 1.698548 46.2198 324 0.0000 1.701306 46.2949 325 0.0000 1.710490 46.5448 326 0.0000 1.735062 47.2134 327 0.0000 1.738663 47.3114 328 0.0000 1.748679 47.5840 329 0.0000 1.754428 47.7404 330 0.0000 1.767593 48.0986 331 0.0000 1.783378 48.5282 332 0.0000 1.785985 48.5991 333 0.0000 1.805154 49.1207 334 0.0000 1.818277 49.4778 335 0.0000 1.827405 49.7262 336 0.0000 1.832597 49.8675 337 0.0000 1.852284 50.4032 338 0.0000 1.858397 50.5695 339 0.0000 1.870438 50.8972 340 0.0000 1.875440 51.0333 341 0.0000 1.882298 51.2199 342 0.0000 1.893860 51.5345 343 0.0000 1.903680 51.8018 344 0.0000 1.913563 52.0707 345 0.0000 1.926195 52.4144 346 0.0000 1.943566 52.8871 347 0.0000 1.945714 52.9456 348 0.0000 1.946082 52.9556 349 0.0000 1.957307 53.2610 350 0.0000 1.974699 53.7343 351 0.0000 1.980676 53.8969 352 0.0000 1.989002 54.1235 353 0.0000 1.990832 54.1733 354 0.0000 2.008584 54.6564 355 0.0000 2.012613 54.7660 356 0.0000 2.019160 54.9441 357 0.0000 2.030916 55.2640 358 0.0000 2.049231 55.7624 359 0.0000 2.064593 56.1804 360 0.0000 2.068833 56.2958 361 0.0000 2.080156 56.6039 362 0.0000 2.087007 56.7903 363 0.0000 2.094840 57.0035 364 0.0000 2.101593 57.1873 365 0.0000 2.107953 57.3603 366 0.0000 2.126906 57.8761 367 0.0000 2.127740 57.8987 368 0.0000 2.137571 58.1663 369 0.0000 2.145009 58.3687 370 0.0000 2.145898 58.3928 371 0.0000 2.157493 58.7084 372 0.0000 2.164067 58.8873 373 0.0000 2.172273 59.1106 374 0.0000 2.172643 59.1206 375 0.0000 2.189021 59.5663 376 0.0000 2.194360 59.7116 377 0.0000 2.201647 59.9099 378 0.0000 2.207790 60.0770 379 0.0000 2.219603 60.3985 380 0.0000 2.234963 60.8164 381 0.0000 2.239878 60.9502 382 0.0000 2.258190 61.4485 383 0.0000 2.263161 61.5837 384 0.0000 2.271491 61.8104 385 0.0000 2.278175 61.9923 386 0.0000 2.290665 62.3322 387 0.0000 2.296305 62.4856 388 0.0000 2.308875 62.8277 389 0.0000 2.322387 63.1954 390 0.0000 2.328875 63.3719 391 0.0000 2.339982 63.6741 392 0.0000 2.352979 64.0278 393 0.0000 2.357890 64.1615 394 0.0000 2.365877 64.3788 395 0.0000 2.388765 65.0016 396 0.0000 2.405887 65.4675 397 0.0000 2.411060 65.6083 398 0.0000 2.429611 66.1131 399 0.0000 2.436417 66.2983 400 0.0000 2.438539 66.3560 401 0.0000 2.454018 66.7772 402 0.0000 2.459167 66.9173 403 0.0000 2.479647 67.4746 404 0.0000 2.480347 67.4937 405 0.0000 2.510349 68.3101 406 0.0000 2.534201 68.9591 407 0.0000 2.564069 69.7719 408 0.0000 2.602841 70.8269 409 0.0000 2.620306 71.3022 410 0.0000 2.642067 71.8943 411 0.0000 2.645400 71.9850 412 0.0000 2.663517 72.4780 413 0.0000 2.673410 72.7472 414 0.0000 2.686041 73.0909 415 0.0000 2.710087 73.7452 416 0.0000 2.718234 73.9669 417 0.0000 2.732808 74.3635 418 0.0000 2.740834 74.5819 419 0.0000 2.759317 75.0848 420 0.0000 2.784432 75.7682 421 0.0000 2.821538 76.7780 422 0.0000 2.841773 77.3286 423 0.0000 2.852879 77.6308 424 0.0000 2.901271 78.9476 425 0.0000 2.910962 79.2113 426 0.0000 2.928937 79.7004 427 0.0000 2.972313 80.8807 428 0.0000 2.982504 81.1580 429 0.0000 2.992042 81.4176 430 0.0000 3.021006 82.2058 431 0.0000 3.041983 82.7766 432 0.0000 3.051344 83.0313 433 0.0000 3.060881 83.2908 434 0.0000 3.100983 84.3820 435 0.0000 3.117895 84.8422 436 0.0000 3.168855 86.2289 437 0.0000 3.326497 90.5186 438 0.0000 3.394827 92.3779 439 0.0000 3.456613 94.0592 440 0.0000 3.683212 100.2253 441 0.0000 3.728145 101.4480 442 0.0000 3.747490 101.9744 443 0.0000 3.818675 103.9114 444 0.0000 3.824175 104.0611 445 0.0000 3.971545 108.0712 446 0.0000 4.024281 109.5062 447 0.0000 4.040206 109.9396 448 0.0000 4.053467 110.3005 449 0.0000 4.069702 110.7422 450 0.0000 4.088835 111.2628 451 0.0000 4.093360 111.3860 452 0.0000 4.139582 112.6438 453 0.0000 4.147538 112.8602 454 0.0000 4.173814 113.5753 455 0.0000 4.191740 114.0630 456 0.0000 4.192975 114.0967 457 0.0000 4.200643 114.3053 458 0.0000 4.204126 114.4001 459 0.0000 4.215661 114.7140 460 0.0000 4.227378 115.0328 461 0.0000 4.244589 115.5011 462 0.0000 4.252310 115.7112 463 0.0000 4.258915 115.8910 464 0.0000 4.264071 116.0313 465 0.0000 4.276581 116.3717 466 0.0000 4.306802 117.1940 467 0.0000 4.326253 117.7233 468 0.0000 4.333011 117.9072 469 0.0000 4.360510 118.6555 470 0.0000 4.387673 119.3946 471 0.0000 4.617395 125.6457 472 0.0000 4.633419 126.0818 473 0.0000 4.642399 126.3261 474 0.0000 4.669004 127.0501 475 0.0000 4.711851 128.2160 476 0.0000 4.738370 128.9376 477 0.0000 4.756939 129.4429 478 0.0000 4.782246 130.1315 479 0.0000 4.812566 130.9566 480 0.0000 4.837627 131.6385 481 0.0000 4.859723 132.2398 482 0.0000 4.899339 133.3178 483 0.0000 4.988052 135.7318 484 0.0000 5.005961 136.2191 485 0.0000 5.035074 137.0113 486 0.0000 5.043125 137.2304 487 0.0000 5.061965 137.7431 488 0.0000 5.085965 138.3962 489 0.0000 5.090375 138.5161 490 0.0000 5.108266 139.0030 491 0.0000 5.119589 139.3111 492 0.0000 5.124664 139.4492 493 0.0000 5.145665 140.0207 494 0.0000 5.162307 140.4735 495 0.0000 5.209236 141.7505 496 0.0000 5.222263 142.1050 497 0.0000 5.231463 142.3554 498 0.0000 5.331116 145.0670 499 0.0000 5.341114 145.3391 500 0.0000 5.380104 146.4001 501 0.0000 5.781120 157.3123 502 0.0000 6.387239 173.8056 503 0.0000 6.497634 176.8096 504 0.0000 6.563216 178.5942 505 0.0000 6.659502 181.2143 506 0.0000 7.037601 191.5029 507 0.0000 8.471237 230.5141 508 0.0000 8.475163 230.6209 509 0.0000 8.476739 230.6638 510 0.0000 8.479823 230.7477 511 0.0000 8.518490 231.7999 512 0.0000 8.543798 232.4886 513 0.0000 8.556564 232.8360 514 0.0000 8.562876 233.0077 515 0.0000 8.685642 236.3483 516 0.0000 8.970426 244.0977 517 0.0000 9.089268 247.3315 518 0.0000 9.188982 250.0449 519 0.0000 9.247723 251.6433 520 0.0000 9.265377 252.1237 521 0.0000 9.304681 253.1932 522 0.0000 9.336541 254.0602 523 0.0000 9.449186 257.1254 524 0.0000 9.505045 258.6454 525 0.0000 9.800094 266.6741 526 0.0000 19.132889 520.6324 527 0.0000 32.061064 872.4259 528 0.0000 32.121308 874.0652 529 0.0000 32.272117 878.1689 530 0.0000 32.286079 878.5489 531 0.0000 43.969920 1196.4823 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.367570 1.399822 1 O : -0.424790 0.711493 2 N : -0.777968 -0.036285 3 N : -0.883201 -0.040210 4 N : -0.770356 -0.036815 5 N : -0.755980 -0.037713 6 S : -0.591085 0.030214 7 C : 0.159653 0.004053 8 C : 0.118966 0.001706 9 C : 0.143169 0.008822 10 C : -0.226577 0.000120 11 C : 0.147291 0.006579 12 C : 0.127053 0.002411 13 C : 0.132007 0.003318 14 C : 0.069110 0.004243 15 C : -0.151087 -0.000867 16 C : 0.109876 0.004372 17 C : -0.024156 0.001106 18 C : -0.047794 0.000310 19 C : -0.088912 0.001312 20 C : 0.080002 0.000294 21 C : -0.073655 0.004123 22 H : 0.107251 -0.002885 23 H : 0.136110 0.000307 24 H : 0.127400 0.000362 25 H : 0.123038 -0.001459 26 H : 0.109569 -0.004248 27 H : 0.138330 -0.000164 28 H : 0.132137 0.000364 29 H : 0.134559 0.000298 30 H : 0.143917 -0.000258 31 H : 0.101679 -0.004138 32 H : 0.122293 -0.001684 33 H : 0.128673 0.000286 34 H : 0.113405 -0.002792 35 H : 0.139152 0.000153 36 H : 0.119025 -0.004013 37 H : 0.124004 -0.000179 38 H : 0.133693 0.000523 39 H : 0.135019 0.000221 40 H : 0.126333 -0.000110 41 H : 0.107567 -0.004075 42 H : 0.126680 -0.002729 43 H : 0.170396 -0.000163 44 H : 0.153812 0.000232 45 H : 0.137539 -0.002908 46 H : 0.139503 -0.000100 47 H : 0.170363 -0.000213 48 H : 0.132603 -0.002920 49 H : 0.166031 -0.000225 50 H : 0.157425 -0.000085 51 H : 0.114729 -0.001323 52 H : 0.124577 0.000607 53 H : 0.130306 -0.001605 54 H : 0.133745 0.002516 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.602434 s : 6.602434 pz : 4.157881 p : 12.393748 px : 4.109778 py : 4.126089 dz2 : 1.056313 d : 6.622143 dxz : 1.425229 dyz : 1.448498 dx2y2 : 0.744367 dxy : 1.947736 f0 : 0.004187 f : 0.013977 f+1 : 0.003276 f-1 : 0.003485 f+2 : 0.000279 f-2 : 0.000065 f+3 : 0.001474 f-3 : 0.001210 g0 : 0.000058 g : 0.000128 g+1 : 0.000025 g-1 : 0.000026 g+2 : 0.000003 g-2 : 0.000005 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000006 g-4 : 0.000003 1 O s : 3.842498 s : 3.842498 pz : 1.454051 p : 4.562134 px : 1.529614 py : 1.578469 dz2 : 0.006117 d : 0.018801 dxz : 0.005337 dyz : 0.005310 dx2y2 : 0.001114 dxy : 0.000923 f0 : 0.000483 f : 0.001357 f+1 : 0.000390 f-1 : 0.000386 f+2 : 0.000032 f-2 : 0.000043 f+3 : 0.000009 f-3 : 0.000014 2 N s : 3.576294 s : 3.576294 pz : 1.333915 p : 4.105366 px : 1.514030 py : 1.257421 dz2 : 0.018073 d : 0.093139 dxz : 0.019510 dyz : 0.023065 dx2y2 : 0.013883 dxy : 0.018608 f0 : 0.000408 f : 0.003170 f+1 : 0.000296 f-1 : 0.000763 f+2 : 0.000526 f-2 : 0.000380 f+3 : 0.000267 f-3 : 0.000531 3 N s : 3.604094 s : 3.604094 pz : 1.364312 p : 4.180585 px : 1.270212 py : 1.546061 dz2 : 0.019130 d : 0.095277 dxz : 0.023282 dyz : 0.019616 dx2y2 : 0.015932 dxy : 0.017318 f0 : 0.000385 f : 0.003245 f+1 : 0.000751 f-1 : 0.000333 f+2 : 0.000556 f-2 : 0.000426 f+3 : 0.000415 f-3 : 0.000379 4 N s : 3.528085 s : 3.528085 pz : 1.332989 p : 4.145929 px : 1.525112 py : 1.287828 dz2 : 0.022101 d : 0.093200 dxz : 0.018577 dyz : 0.019866 dx2y2 : 0.014376 dxy : 0.018279 f0 : 0.000773 f : 0.003142 f+1 : 0.000290 f-1 : 0.000286 f+2 : 0.000660 f-2 : 0.000331 f+3 : 0.000324 f-3 : 0.000478 5 N s : 3.538567 s : 3.538567 pz : 1.319181 p : 4.122981 px : 1.276629 py : 1.527171 dz2 : 0.021357 d : 0.091258 dxz : 0.018688 dyz : 0.019243 dx2y2 : 0.015851 dxy : 0.016121 f0 : 0.000737 f : 0.003173 f+1 : 0.000238 f-1 : 0.000351 f+2 : 0.000690 f-2 : 0.000347 f+3 : 0.000404 f-3 : 0.000406 6 S s : 5.889639 s : 5.889639 pz : 3.631746 p : 10.586390 px : 3.162744 py : 3.791899 dz2 : 0.021105 d : 0.105511 dxz : 0.022029 dyz : 0.008054 dx2y2 : 0.031714 dxy : 0.022608 f0 : 0.001162 f : 0.009545 f+1 : 0.001341 f-1 : 0.000784 f+2 : 0.001368 f-2 : 0.000313 f+3 : 0.002380 f-3 : 0.002195 7 C s : 2.935064 s : 2.935064 pz : 1.064817 p : 2.854873 px : 0.836299 py : 0.953757 dz2 : 0.011793 d : 0.050410 dxz : 0.010866 dyz : 0.005122 dx2y2 : 0.012245 dxy : 0.010384 8 C s : 2.855898 s : 2.855898 pz : 1.034295 p : 2.975720 px : 1.088982 py : 0.852442 dz2 : 0.009380 d : 0.049417 dxz : 0.007743 dyz : 0.008813 dx2y2 : 0.013546 dxy : 0.009934 9 C s : 2.925987 s : 2.925987 pz : 0.956285 p : 2.880628 px : 0.943115 py : 0.981228 dz2 : 0.010337 d : 0.050216 dxz : 0.006052 dyz : 0.015183 dx2y2 : 0.012965 dxy : 0.005679 10 C s : 3.020892 s : 3.020892 pz : 1.057087 p : 3.168270 px : 1.049571 py : 1.061612 dz2 : 0.005775 d : 0.037415 dxz : 0.006901 dyz : 0.007584 dx2y2 : 0.008200 dxy : 0.008954 11 C s : 2.927149 s : 2.927149 pz : 0.961122 p : 2.875307 px : 0.980225 py : 0.933960 dz2 : 0.010306 d : 0.050253 dxz : 0.013834 dyz : 0.007791 dx2y2 : 0.012700 dxy : 0.005622 12 C s : 2.840891 s : 2.840891 pz : 1.038960 p : 2.982528 px : 0.841340 py : 1.102228 dz2 : 0.008746 d : 0.049528 dxz : 0.008337 dyz : 0.008974 dx2y2 : 0.013376 dxy : 0.010095 13 C s : 2.936180 s : 2.936180 pz : 1.064444 p : 2.881524 px : 0.957206 py : 0.859873 dz2 : 0.012427 d : 0.050289 dxz : 0.003924 dyz : 0.010861 dx2y2 : 0.013947 dxy : 0.009131 14 C s : 2.977402 s : 2.977402 pz : 0.998443 p : 2.903027 px : 0.974442 py : 0.930142 dz2 : 0.011630 d : 0.050461 dxz : 0.004577 dyz : 0.011639 dx2y2 : 0.014849 dxy : 0.007766 15 C s : 2.960648 s : 2.960648 pz : 1.062419 p : 3.152675 px : 1.038040 py : 1.052215 dz2 : 0.007928 d : 0.037765 dxz : 0.006126 dyz : 0.006961 dx2y2 : 0.007678 dxy : 0.009071 16 C s : 2.946958 s : 2.946958 pz : 1.005289 p : 2.892649 px : 0.929791 py : 0.957569 dz2 : 0.010888 d : 0.050517 dxz : 0.011088 dyz : 0.006413 dx2y2 : 0.013942 dxy : 0.008187 17 C s : 2.975453 s : 2.975453 pz : 0.913326 p : 3.005970 px : 1.103321 py : 0.989323 dz2 : 0.008802 d : 0.042732 dxz : 0.010174 dyz : 0.010568 dx2y2 : 0.009641 dxy : 0.003548 18 C s : 2.998007 s : 2.998007 pz : 0.922735 p : 3.006825 px : 1.010656 py : 1.073433 dz2 : 0.011137 d : 0.042962 dxz : 0.007970 dyz : 0.008988 dx2y2 : 0.011879 dxy : 0.002988 19 C s : 3.033672 s : 3.033672 pz : 0.944116 p : 3.012277 px : 1.082460 py : 0.985701 dz2 : 0.011332 d : 0.042963 dxz : 0.006275 dyz : 0.009860 dx2y2 : 0.012005 dxy : 0.003491 20 C s : 2.921626 s : 2.921626 pz : 0.855221 p : 2.948370 px : 1.019698 py : 1.073450 dz2 : 0.016160 d : 0.050002 dxz : 0.011352 dyz : 0.006518 dx2y2 : 0.011018 dxy : 0.004954 21 C s : 2.979800 s : 2.979800 pz : 1.050252 p : 3.053807 px : 0.935316 py : 1.068240 dz2 : 0.007845 d : 0.040048 dxz : 0.009620 dyz : 0.004459 dx2y2 : 0.011546 dxy : 0.006578 22 H s : 0.892749 s : 0.892749 23 H s : 0.863890 s : 0.863890 24 H s : 0.872600 s : 0.872600 25 H s : 0.876962 s : 0.876962 26 H s : 0.890431 s : 0.890431 27 H s : 0.861670 s : 0.861670 28 H s : 0.867863 s : 0.867863 29 H s : 0.865441 s : 0.865441 30 H s : 0.856083 s : 0.856083 31 H s : 0.898321 s : 0.898321 32 H s : 0.877707 s : 0.877707 33 H s : 0.871327 s : 0.871327 34 H s : 0.886595 s : 0.886595 35 H s : 0.860848 s : 0.860848 36 H s : 0.880975 s : 0.880975 37 H s : 0.875996 s : 0.875996 38 H s : 0.866307 s : 0.866307 39 H s : 0.864981 s : 0.864981 40 H s : 0.873667 s : 0.873667 41 H s : 0.892433 s : 0.892433 42 H s : 0.873320 s : 0.873320 43 H s : 0.829604 s : 0.829604 44 H s : 0.846188 s : 0.846188 45 H s : 0.862461 s : 0.862461 46 H s : 0.860497 s : 0.860497 47 H s : 0.829637 s : 0.829637 48 H s : 0.867397 s : 0.867397 49 H s : 0.833969 s : 0.833969 50 H s : 0.842575 s : 0.842575 51 H s : 0.885271 s : 0.885271 52 H s : 0.875423 s : 0.875423 53 H s : 0.869694 s : 0.869694 54 H s : 0.866255 s : 0.866255 SPIN 0 Fes : 0.018403 s : 0.018403 pz : -0.004436 p : 0.000729 px : 0.008431 py : -0.003266 dz2 : 0.070145 d : 1.379950 dxz : 0.583053 dyz : 0.591394 dx2y2 : 0.129948 dxy : 0.005410 f0 : 0.000031 f : 0.000744 f+1 : 0.000416 f-1 : 0.000203 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000048 f-3 : 0.000036 g0 : -0.000005 g : -0.000004 g+1 : 0.000001 g-1 : 0.000001 g+2 : -0.000006 g-2 : 0.000003 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.017290 s : 0.017290 pz : -0.001131 p : 0.695890 px : 0.370163 py : 0.326858 dz2 : -0.000010 d : -0.001547 dxz : -0.000855 dyz : -0.000730 dx2y2 : 0.000043 dxy : 0.000005 f0 : -0.000060 f : -0.000139 f+1 : -0.000045 f-1 : -0.000035 f+2 : 0.000002 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000001 2 N s : -0.005057 s : -0.005057 pz : -0.002860 p : -0.030892 px : -0.026551 py : -0.001482 dz2 : 0.000043 d : -0.000358 dxz : -0.000243 dyz : -0.000004 dx2y2 : 0.000137 dxy : -0.000292 f0 : 0.000006 f : 0.000022 f+1 : 0.000012 f-1 : 0.000000 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000005 f-3 : -0.000001 3 N s : -0.005486 s : -0.005486 pz : -0.003202 p : -0.034533 px : -0.003033 py : -0.028299 dz2 : 0.000043 d : -0.000211 dxz : 0.000017 dyz : -0.000178 dx2y2 : 0.000092 dxy : -0.000186 f0 : 0.000002 f : 0.000020 f+1 : 0.000001 f-1 : 0.000016 f+2 : -0.000001 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000002 4 N s : -0.007944 s : -0.007944 pz : -0.000906 p : -0.029013 px : -0.026906 py : -0.001201 dz2 : 0.000044 d : 0.000120 dxz : 0.000216 dyz : -0.000034 dx2y2 : 0.000145 dxy : -0.000250 f0 : 0.000002 f : 0.000022 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000009 f-2 : 0.000001 f+3 : 0.000003 f-3 : 0.000001 5 N s : -0.005312 s : -0.005312 pz : -0.002410 p : -0.032360 px : -0.001833 py : -0.028117 dz2 : 0.000029 d : -0.000054 dxz : -0.000027 dyz : -0.000009 dx2y2 : 0.000139 dxy : -0.000186 f0 : -0.000002 f : 0.000014 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000004 f+3 : 0.000004 f-3 : -0.000001 6 S s : 0.002650 s : 0.002650 pz : -0.042957 p : 0.024074 px : 0.004117 py : 0.062915 dz2 : 0.000508 d : 0.003226 dxz : 0.001263 dyz : 0.000847 dx2y2 : 0.000414 dxy : 0.000194 f0 : 0.000012 f : 0.000264 f+1 : 0.000226 f-1 : 0.000092 f+2 : 0.000003 f-2 : -0.000010 f+3 : -0.000028 f-3 : -0.000030 7 C s : 0.000134 s : 0.000134 pz : 0.003487 p : 0.004149 px : 0.000465 py : 0.000197 dz2 : -0.000006 d : -0.000230 dxz : -0.000006 dyz : -0.000029 dx2y2 : -0.000038 dxy : -0.000151 8 C s : 0.000967 s : 0.000967 pz : 0.000038 p : 0.000845 px : 0.000656 py : 0.000151 dz2 : 0.000011 d : -0.000106 dxz : -0.000012 dyz : -0.000001 dx2y2 : -0.000073 dxy : -0.000030 9 C s : 0.000803 s : 0.000803 pz : 0.007235 p : 0.008222 px : 0.000517 py : 0.000470 dz2 : -0.000039 d : -0.000203 dxz : -0.000027 dyz : 0.000014 dx2y2 : -0.000130 dxy : -0.000022 10 C s : 0.000431 s : 0.000431 pz : 0.000100 p : -0.000349 px : -0.000260 py : -0.000188 dz2 : 0.000000 d : 0.000038 dxz : 0.000024 dyz : 0.000028 dx2y2 : -0.000018 dxy : 0.000004 11 C s : 0.000362 s : 0.000362 pz : 0.005675 p : 0.006434 px : 0.000553 py : 0.000206 dz2 : -0.000016 d : -0.000216 dxz : 0.000013 dyz : -0.000065 dx2y2 : -0.000143 dxy : -0.000004 12 C s : 0.001031 s : 0.001031 pz : 0.000305 p : 0.001524 px : 0.000536 py : 0.000684 dz2 : -0.000000 d : -0.000145 dxz : -0.000000 dyz : -0.000011 dx2y2 : -0.000043 dxy : -0.000091 13 C s : 0.000064 s : 0.000064 pz : 0.003254 p : 0.003467 px : 0.000061 py : 0.000152 dz2 : -0.000013 d : -0.000213 dxz : -0.000015 dyz : -0.000010 dx2y2 : -0.000087 dxy : -0.000088 14 C s : 0.000641 s : 0.000641 pz : 0.002811 p : 0.003835 px : 0.000417 py : 0.000607 dz2 : -0.000007 d : -0.000233 dxz : -0.000013 dyz : -0.000011 dx2y2 : -0.000188 dxy : -0.000014 15 C s : 0.000271 s : 0.000271 pz : -0.000067 p : -0.001174 px : -0.000638 py : -0.000469 dz2 : 0.000011 d : 0.000035 dxz : 0.000012 dyz : 0.000013 dx2y2 : -0.000010 dxy : 0.000008 16 C s : 0.000581 s : 0.000581 pz : 0.003107 p : 0.004036 px : 0.000699 py : 0.000230 dz2 : 0.000009 d : -0.000245 dxz : -0.000016 dyz : -0.000034 dx2y2 : -0.000207 dxy : 0.000003 17 C s : 0.000350 s : 0.000350 pz : 0.000838 p : 0.000947 px : 0.000079 py : 0.000030 dz2 : -0.000109 d : -0.000191 dxz : 0.000001 dyz : -0.000007 dx2y2 : -0.000065 dxy : -0.000012 18 C s : -0.000051 s : -0.000051 pz : 0.000415 p : 0.000551 px : 0.000040 py : 0.000096 dz2 : -0.000070 d : -0.000191 dxz : -0.000000 dyz : -0.000010 dx2y2 : -0.000106 dxy : -0.000005 19 C s : 0.000312 s : 0.000312 pz : 0.001167 p : 0.001196 px : 0.000160 py : -0.000131 dz2 : -0.000075 d : -0.000196 dxz : -0.000009 dyz : -0.000012 dx2y2 : -0.000095 dxy : -0.000005 20 C s : 0.000425 s : 0.000425 pz : -0.000088 p : 0.000017 px : 0.000274 py : -0.000168 dz2 : -0.000087 d : -0.000148 dxz : -0.000035 dyz : 0.000000 dx2y2 : -0.000015 dxy : -0.000011 21 C s : 0.000215 s : 0.000215 pz : 0.000532 p : 0.003818 px : 0.003370 py : -0.000084 dz2 : 0.000021 d : 0.000089 dxz : -0.000220 dyz : -0.000001 dx2y2 : 0.000123 dxy : 0.000167 22 H s : -0.002885 s : -0.002885 23 H s : 0.000307 s : 0.000307 24 H s : 0.000362 s : 0.000362 25 H s : -0.001459 s : -0.001459 26 H s : -0.004248 s : -0.004248 27 H s : -0.000164 s : -0.000164 28 H s : 0.000364 s : 0.000364 29 H s : 0.000298 s : 0.000298 30 H s : -0.000258 s : -0.000258 31 H s : -0.004138 s : -0.004138 32 H s : -0.001684 s : -0.001684 33 H s : 0.000286 s : 0.000286 34 H s : -0.002792 s : -0.002792 35 H s : 0.000153 s : 0.000153 36 H s : -0.004013 s : -0.004013 37 H s : -0.000179 s : -0.000179 38 H s : 0.000523 s : 0.000523 39 H s : 0.000221 s : 0.000221 40 H s : -0.000110 s : -0.000110 41 H s : -0.004075 s : -0.004075 42 H s : -0.002729 s : -0.002729 43 H s : -0.000163 s : -0.000163 44 H s : 0.000232 s : 0.000232 45 H s : -0.002908 s : -0.002908 46 H s : -0.000100 s : -0.000100 47 H s : -0.000213 s : -0.000213 48 H s : -0.002920 s : -0.002920 49 H s : -0.000225 s : -0.000225 50 H s : -0.000085 s : -0.000085 51 H s : -0.001323 s : -0.001323 52 H s : 0.000607 s : 0.000607 53 H s : -0.001605 s : -0.001605 54 H s : 0.002516 s : 0.002516 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -1.035067 1.404072 1 O : -0.234760 0.679380 2 N : -0.611746 -0.025863 3 N : -0.635170 -0.032678 4 N : -0.631003 -0.022984 5 N : -0.637637 -0.031501 6 S : -0.074682 0.034441 7 C : 0.076132 0.002908 8 C : 0.071967 -0.000378 9 C : 0.063884 0.005611 10 C : -0.197393 -0.000806 11 C : 0.061975 0.004773 12 C : 0.069867 -0.000074 13 C : 0.075327 0.002393 14 C : 0.059756 0.001943 15 C : -0.195627 -0.001427 16 C : 0.061576 0.002358 17 C : -0.037831 -0.000034 18 C : -0.036356 -0.000428 19 C : -0.045937 0.000164 20 C : 0.055855 -0.000898 21 C : -0.143728 0.003126 22 H : 0.147250 -0.002074 23 H : 0.167969 0.000006 24 H : 0.154398 0.000322 25 H : 0.153569 -0.001095 26 H : 0.139958 -0.002904 27 H : 0.164186 -0.000142 28 H : 0.155351 0.000299 29 H : 0.136867 0.000311 30 H : 0.165116 -0.000155 31 H : 0.137130 -0.002868 32 H : 0.153839 -0.001251 33 H : 0.150039 0.000272 34 H : 0.149003 -0.001984 35 H : 0.168063 -0.000051 36 H : 0.145152 -0.002927 37 H : 0.157401 -0.000040 38 H : 0.137010 0.000455 39 H : 0.156571 0.000199 40 H : 0.158220 -0.000062 41 H : 0.140942 -0.002988 42 H : 0.136547 -0.002074 43 H : 0.151572 -0.000122 44 H : 0.150417 0.000010 45 H : 0.142521 -0.002217 46 H : 0.143650 -0.000214 47 H : 0.153527 -0.000227 48 H : 0.140871 -0.002218 49 H : 0.153548 -0.000194 50 H : 0.140390 -0.000177 51 H : 0.143586 -0.000996 52 H : 0.152052 0.000218 53 H : 0.147178 -0.001376 54 H : 0.126704 0.002167 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.309472 s : 6.309472 pz : 4.457564 p : 13.100034 px : 4.324175 py : 4.318295 dz2 : 1.389796 d : 7.587382 dxz : 1.539304 dyz : 1.565631 dx2y2 : 1.034244 dxy : 2.058407 f0 : 0.015244 f : 0.037884 f+1 : 0.007538 f-1 : 0.007850 f+2 : 0.000626 f-2 : 0.000080 f+3 : 0.003673 f-3 : 0.002872 g0 : 0.000150 g : 0.000296 g+1 : 0.000053 g-1 : 0.000054 g+2 : 0.000009 g-2 : 0.000006 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000013 g-4 : 0.000007 1 O s : 3.621577 s : 3.621577 pz : 1.498331 p : 4.564126 px : 1.510209 py : 1.555586 dz2 : 0.019755 d : 0.045535 dxz : 0.011327 dyz : 0.011232 dx2y2 : 0.001462 dxy : 0.001759 f0 : 0.001501 f : 0.003521 f+1 : 0.000879 f-1 : 0.000874 f+2 : 0.000079 f-2 : 0.000145 f+3 : 0.000019 f-3 : 0.000024 2 N s : 3.203579 s : 3.203579 pz : 1.313858 p : 4.075657 px : 1.456645 py : 1.305154 dz2 : 0.065721 d : 0.310995 dxz : 0.059271 dyz : 0.081586 dx2y2 : 0.052853 dxy : 0.051563 f0 : 0.002826 f : 0.021515 f+1 : 0.002544 f-1 : 0.004522 f+2 : 0.003201 f-2 : 0.003797 f+3 : 0.001939 f-3 : 0.002686 3 N s : 3.203622 s : 3.203622 pz : 1.326399 p : 4.092700 px : 1.312292 py : 1.454009 dz2 : 0.063881 d : 0.316856 dxz : 0.082882 dyz : 0.062783 dx2y2 : 0.057999 dxy : 0.049311 f0 : 0.002822 f : 0.021992 f+1 : 0.004532 f-1 : 0.002622 f+2 : 0.003529 f-2 : 0.003681 f+3 : 0.002479 f-3 : 0.002328 4 N s : 3.203741 s : 3.203741 pz : 1.321217 p : 4.095023 px : 1.473542 py : 1.300264 dz2 : 0.072753 d : 0.310658 dxz : 0.055821 dyz : 0.075390 dx2y2 : 0.054028 dxy : 0.052666 f0 : 0.004157 f : 0.021581 f+1 : 0.002729 f-1 : 0.002746 f+2 : 0.003497 f-2 : 0.003569 f+3 : 0.002198 f-3 : 0.002684 5 N s : 3.211149 s : 3.211149 pz : 1.326102 p : 4.097958 px : 1.301393 py : 1.470463 dz2 : 0.070146 d : 0.306906 dxz : 0.070703 dyz : 0.058782 dx2y2 : 0.059981 dxy : 0.047294 f0 : 0.004006 f : 0.021624 f+1 : 0.002577 f-1 : 0.002832 f+2 : 0.003778 f-2 : 0.003394 f+3 : 0.002514 f-3 : 0.002524 6 S s : 5.431079 s : 5.431079 pz : 3.525363 p : 10.424924 px : 3.196520 py : 3.703041 dz2 : 0.041384 d : 0.190507 dxz : 0.039857 dyz : 0.012783 dx2y2 : 0.056485 dxy : 0.039999 f0 : 0.003724 f : 0.028172 f+1 : 0.005355 f-1 : 0.002118 f+2 : 0.003136 f-2 : 0.000980 f+3 : 0.006649 f-3 : 0.006211 7 C s : 2.827404 s : 2.827404 pz : 1.046502 p : 2.984400 px : 0.880134 py : 1.057764 dz2 : 0.027196 d : 0.112064 dxz : 0.023367 dyz : 0.010754 dx2y2 : 0.025327 dxy : 0.025420 8 C s : 2.829342 s : 2.829342 pz : 1.089204 p : 2.988144 px : 1.038091 py : 0.860849 dz2 : 0.019358 d : 0.110547 dxz : 0.018521 dyz : 0.020870 dx2y2 : 0.028439 dxy : 0.023358 9 C s : 2.836008 s : 2.836008 pz : 0.942847 p : 2.988909 px : 1.043403 py : 1.002658 dz2 : 0.024523 d : 0.111199 dxz : 0.012110 dyz : 0.031269 dx2y2 : 0.030692 dxy : 0.012605 10 C s : 2.892980 s : 2.892980 pz : 1.110574 p : 3.215837 px : 1.050758 py : 1.054506 dz2 : 0.014416 d : 0.088575 dxz : 0.014982 dyz : 0.016725 dx2y2 : 0.022155 dxy : 0.020297 11 C s : 2.836390 s : 2.836390 pz : 0.944066 p : 2.990155 px : 1.002892 py : 1.043197 dz2 : 0.024559 d : 0.111480 dxz : 0.028175 dyz : 0.016132 dx2y2 : 0.030794 dxy : 0.011820 12 C s : 2.827989 s : 2.827989 pz : 1.091375 p : 2.991049 px : 0.850841 py : 1.048833 dz2 : 0.017926 d : 0.111094 dxz : 0.019643 dyz : 0.021092 dx2y2 : 0.027616 dxy : 0.024817 13 C s : 2.827284 s : 2.827284 pz : 1.043773 p : 2.985732 px : 1.053634 py : 0.888325 dz2 : 0.029170 d : 0.111657 dxz : 0.007465 dyz : 0.022911 dx2y2 : 0.030124 dxy : 0.021987 14 C s : 2.836936 s : 2.836936 pz : 1.009336 p : 2.991846 px : 1.033480 py : 0.949030 dz2 : 0.028072 d : 0.111462 dxz : 0.008480 dyz : 0.023380 dx2y2 : 0.034827 dxy : 0.016704 15 C s : 2.890931 s : 2.890931 pz : 1.112083 p : 3.215066 px : 1.050029 py : 1.052953 dz2 : 0.019055 d : 0.089630 dxz : 0.013964 dyz : 0.015347 dx2y2 : 0.020589 dxy : 0.020675 16 C s : 2.834744 s : 2.834744 pz : 1.005602 p : 2.991479 px : 0.958173 py : 1.027704 dz2 : 0.026509 d : 0.112201 dxz : 0.022536 dyz : 0.012707 dx2y2 : 0.033881 dxy : 0.016568 17 C s : 2.876504 s : 2.876504 pz : 0.935004 p : 3.068251 px : 1.114840 py : 1.018408 dz2 : 0.018714 d : 0.093076 dxz : 0.024827 dyz : 0.020321 dx2y2 : 0.021503 dxy : 0.007711 18 C s : 2.875242 s : 2.875242 pz : 0.938007 p : 3.067978 px : 1.043730 py : 1.086242 dz2 : 0.024814 d : 0.093135 dxz : 0.015286 dyz : 0.019786 dx2y2 : 0.027484 dxy : 0.005765 19 C s : 2.878124 s : 2.878124 pz : 0.964244 p : 3.074533 px : 1.094613 py : 1.015677 dz2 : 0.026007 d : 0.093280 dxz : 0.013539 dyz : 0.019055 dx2y2 : 0.027181 dxy : 0.007498 20 C s : 2.840292 s : 2.840292 pz : 0.884766 p : 2.992639 px : 1.014450 py : 1.093423 dz2 : 0.034971 d : 0.111214 dxz : 0.025520 dyz : 0.015339 dx2y2 : 0.023896 dxy : 0.011488 21 C s : 2.892855 s : 2.892855 pz : 1.060279 p : 3.157257 px : 1.004825 py : 1.092153 dz2 : 0.018451 d : 0.093616 dxz : 0.023452 dyz : 0.009900 dx2y2 : 0.026768 dxy : 0.015045 22 H s : 0.852750 s : 0.852750 23 H s : 0.832031 s : 0.832031 24 H s : 0.845602 s : 0.845602 25 H s : 0.846431 s : 0.846431 26 H s : 0.860042 s : 0.860042 27 H s : 0.835814 s : 0.835814 28 H s : 0.844649 s : 0.844649 29 H s : 0.863133 s : 0.863133 30 H s : 0.834884 s : 0.834884 31 H s : 0.862870 s : 0.862870 32 H s : 0.846161 s : 0.846161 33 H s : 0.849961 s : 0.849961 34 H s : 0.850997 s : 0.850997 35 H s : 0.831937 s : 0.831937 36 H s : 0.854848 s : 0.854848 37 H s : 0.842599 s : 0.842599 38 H s : 0.862990 s : 0.862990 39 H s : 0.843429 s : 0.843429 40 H s : 0.841780 s : 0.841780 41 H s : 0.859058 s : 0.859058 42 H s : 0.863453 s : 0.863453 43 H s : 0.848428 s : 0.848428 44 H s : 0.849583 s : 0.849583 45 H s : 0.857479 s : 0.857479 46 H s : 0.856350 s : 0.856350 47 H s : 0.846473 s : 0.846473 48 H s : 0.859129 s : 0.859129 49 H s : 0.846452 s : 0.846452 50 H s : 0.859610 s : 0.859610 51 H s : 0.856414 s : 0.856414 52 H s : 0.847948 s : 0.847948 53 H s : 0.852822 s : 0.852822 54 H s : 0.873296 s : 0.873296 SPIN 0 Fes : 0.004197 s : 0.004197 pz : 0.002971 p : 0.009856 px : 0.003983 py : 0.002902 dz2 : 0.063542 d : 1.387126 dxz : 0.592689 dyz : 0.607633 dx2y2 : 0.115127 dxy : 0.008135 f0 : 0.000170 f : 0.002870 f+1 : 0.001596 f-1 : 0.001010 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000058 f-3 : 0.000028 g0 : -0.000003 g : 0.000023 g+1 : 0.000013 g-1 : 0.000013 g+2 : -0.000005 g-2 : 0.000004 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.009530 s : 0.009530 pz : 0.000748 p : 0.662120 px : 0.352917 py : 0.308455 dz2 : 0.000381 d : 0.007112 dxz : 0.003336 dyz : 0.003416 dx2y2 : 0.000043 dxy : -0.000064 f0 : 0.000005 f : 0.000618 f+1 : 0.000304 f-1 : 0.000310 f+2 : 0.000007 f-2 : -0.000008 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.001430 s : -0.001430 pz : -0.001054 p : -0.024153 px : -0.021627 py : -0.001471 dz2 : 0.000184 d : -0.000352 dxz : -0.000386 dyz : 0.000017 dx2y2 : 0.000577 dxy : -0.000744 f0 : 0.000000 f : 0.000071 f+1 : 0.000049 f-1 : 0.000001 f+2 : 0.000016 f-2 : -0.000001 f+3 : 0.000028 f-3 : -0.000022 3 N s : -0.002618 s : -0.002618 pz : -0.001966 p : -0.030244 px : -0.002934 py : -0.025344 dz2 : 0.000179 d : 0.000130 dxz : 0.000080 dyz : -0.000192 dx2y2 : 0.000476 dxy : -0.000413 f0 : -0.000005 f : 0.000055 f+1 : 0.000005 f-1 : 0.000054 f+2 : -0.000003 f-2 : 0.000000 f+3 : -0.000005 f-3 : 0.000010 4 N s : -0.001475 s : -0.001475 pz : -0.001021 p : -0.022717 px : -0.020792 py : -0.000904 dz2 : 0.000187 d : 0.001137 dxz : 0.000909 dyz : 0.000034 dx2y2 : 0.000651 dxy : -0.000643 f0 : -0.000004 f : 0.000070 f+1 : 0.000013 f-1 : -0.000013 f+2 : 0.000060 f-2 : 0.000017 f+3 : 0.000013 f-3 : -0.000016 5 N s : -0.002986 s : -0.002986 pz : -0.002054 p : -0.029019 px : -0.001878 py : -0.025087 dz2 : 0.000118 d : 0.000480 dxz : -0.000021 dyz : 0.000270 dx2y2 : 0.000569 dxy : -0.000457 f0 : -0.000012 f : 0.000025 f+1 : -0.000011 f-1 : 0.000006 f+2 : 0.000025 f-2 : 0.000025 f+3 : -0.000014 f-3 : 0.000005 6 S s : 0.000852 s : 0.000852 pz : -0.034438 p : 0.021277 px : 0.003454 py : 0.052262 dz2 : 0.001412 d : 0.010874 dxz : 0.004032 dyz : 0.004394 dx2y2 : 0.000831 dxy : 0.000206 f0 : 0.000156 f : 0.001438 f+1 : 0.000731 f-1 : 0.000542 f+2 : 0.000019 f-2 : -0.000000 f+3 : -0.000004 f-3 : -0.000007 7 C s : 0.000001 s : 0.000001 pz : 0.002903 p : 0.003462 px : -0.000039 py : 0.000598 dz2 : -0.000024 d : -0.000556 dxz : -0.000009 dyz : -0.000067 dx2y2 : -0.000088 dxy : -0.000367 8 C s : -0.000109 s : -0.000109 pz : -0.000042 p : -0.000013 px : -0.000007 py : 0.000036 dz2 : 0.000024 d : -0.000257 dxz : -0.000032 dyz : -0.000005 dx2y2 : -0.000144 dxy : -0.000099 9 C s : -0.000164 s : -0.000164 pz : 0.005953 p : 0.006240 px : 0.000106 py : 0.000182 dz2 : -0.000039 d : -0.000466 dxz : -0.000040 dyz : -0.000037 dx2y2 : -0.000296 dxy : -0.000053 10 C s : -0.000253 s : -0.000253 pz : 0.000032 p : -0.000689 px : -0.000378 py : -0.000342 dz2 : 0.000002 d : 0.000137 dxz : 0.000068 dyz : 0.000079 dx2y2 : -0.000030 dxy : 0.000017 11 C s : -0.000078 s : -0.000078 pz : 0.004796 p : 0.005389 px : 0.000356 py : 0.000237 dz2 : 0.000003 d : -0.000538 dxz : -0.000023 dyz : -0.000177 dx2y2 : -0.000324 dxy : -0.000017 12 C s : -0.000090 s : -0.000090 pz : 0.000125 p : 0.000382 px : 0.000221 py : 0.000036 dz2 : -0.000001 d : -0.000366 dxz : -0.000003 dyz : -0.000031 dx2y2 : -0.000083 dxy : -0.000247 13 C s : -0.000070 s : -0.000070 pz : 0.002734 p : 0.002951 px : 0.000432 py : -0.000215 dz2 : -0.000040 d : -0.000488 dxz : -0.000024 dyz : -0.000016 dx2y2 : -0.000185 dxy : -0.000223 14 C s : -0.000137 s : -0.000137 pz : 0.002430 p : 0.002632 px : -0.000111 py : 0.000312 dz2 : -0.000025 d : -0.000552 dxz : -0.000020 dyz : -0.000039 dx2y2 : -0.000422 dxy : -0.000046 15 C s : -0.000130 s : -0.000130 pz : -0.000111 p : -0.001423 px : -0.000731 py : -0.000581 dz2 : 0.000036 d : 0.000125 dxz : 0.000038 dyz : 0.000036 dx2y2 : -0.000011 dxy : 0.000027 16 C s : -0.000033 s : -0.000033 pz : 0.002625 p : 0.002988 px : 0.000396 py : -0.000033 dz2 : 0.000013 d : -0.000596 dxz : -0.000039 dyz : -0.000093 dx2y2 : -0.000466 dxy : -0.000011 17 C s : -0.000063 s : -0.000063 pz : 0.000976 p : 0.000512 px : 0.000046 py : -0.000510 dz2 : -0.000208 d : -0.000483 dxz : -0.000006 dyz : -0.000064 dx2y2 : -0.000176 dxy : -0.000029 18 C s : -0.000055 s : -0.000055 pz : 0.000437 p : 0.000072 px : -0.000403 py : 0.000038 dz2 : -0.000126 d : -0.000446 dxz : -0.000035 dyz : -0.000022 dx2y2 : -0.000247 dxy : -0.000015 19 C s : -0.000087 s : -0.000087 pz : 0.001211 p : 0.000740 px : 0.000110 py : -0.000581 dz2 : -0.000141 d : -0.000489 dxz : -0.000025 dyz : -0.000077 dx2y2 : -0.000234 dxy : -0.000011 20 C s : -0.000081 s : -0.000081 pz : 0.000168 p : -0.000489 px : -0.000525 py : -0.000132 dz2 : -0.000141 d : -0.000328 dxz : -0.000144 dyz : 0.000002 dx2y2 : -0.000019 dxy : -0.000026 21 C s : 0.000103 s : 0.000103 pz : 0.000029 p : 0.002880 px : 0.002622 py : 0.000229 dz2 : 0.000047 d : 0.000143 dxz : -0.000494 dyz : -0.000010 dx2y2 : 0.000242 dxy : 0.000358 22 H s : -0.002074 s : -0.002074 23 H s : 0.000006 s : 0.000006 24 H s : 0.000322 s : 0.000322 25 H s : -0.001095 s : -0.001095 26 H s : -0.002904 s : -0.002904 27 H s : -0.000142 s : -0.000142 28 H s : 0.000299 s : 0.000299 29 H s : 0.000311 s : 0.000311 30 H s : -0.000155 s : -0.000155 31 H s : -0.002868 s : -0.002868 32 H s : -0.001251 s : -0.001251 33 H s : 0.000272 s : 0.000272 34 H s : -0.001984 s : -0.001984 35 H s : -0.000051 s : -0.000051 36 H s : -0.002927 s : -0.002927 37 H s : -0.000040 s : -0.000040 38 H s : 0.000455 s : 0.000455 39 H s : 0.000199 s : 0.000199 40 H s : -0.000062 s : -0.000062 41 H s : -0.002988 s : -0.002988 42 H s : -0.002074 s : -0.002074 43 H s : -0.000122 s : -0.000122 44 H s : 0.000010 s : 0.000010 45 H s : -0.002217 s : -0.002217 46 H s : -0.000214 s : -0.000214 47 H s : -0.000227 s : -0.000227 48 H s : -0.002218 s : -0.002218 49 H s : -0.000194 s : -0.000194 50 H s : -0.000177 s : -0.000177 51 H s : -0.000996 s : -0.000996 52 H s : 0.000218 s : 0.000218 53 H s : -0.001376 s : -0.001376 54 H s : 0.002167 s : 0.002167 ***************************** * 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 Fe 25.6324 26.0000 0.3676 5.8140 4.9642 0.8497 1 O 8.4248 8.0000 -0.4248 2.3155 2.0627 0.2528 2 N 7.7780 7.0000 -0.7780 3.6173 3.6164 0.0009 3 N 7.8832 7.0000 -0.8832 3.7222 3.7209 0.0013 4 N 7.7704 7.0000 -0.7704 3.6400 3.6391 0.0009 5 N 7.7560 7.0000 -0.7560 3.5486 3.5474 0.0011 6 S 16.5911 16.0000 -0.5911 2.0850 2.0772 0.0078 7 C 5.8403 6.0000 0.1597 4.0008 4.0008 0.0000 8 C 5.8810 6.0000 0.1190 4.0372 4.0372 0.0000 9 C 5.8568 6.0000 0.1432 3.9760 3.9760 0.0001 10 C 6.2266 6.0000 -0.2266 4.1874 4.1874 0.0000 11 C 5.8527 6.0000 0.1473 3.9893 3.9892 0.0000 12 C 5.8729 6.0000 0.1271 4.0337 4.0337 0.0000 13 C 5.8680 6.0000 0.1320 4.0459 4.0458 0.0000 14 C 5.9309 6.0000 0.0691 4.0373 4.0373 0.0000 15 C 6.1511 6.0000 -0.1511 4.1525 4.1525 0.0000 16 C 5.8901 6.0000 0.1099 4.0100 4.0100 0.0000 17 C 6.0242 6.0000 -0.0242 3.8627 3.8627 0.0000 18 C 6.0478 6.0000 -0.0478 3.8790 3.8790 0.0000 19 C 6.0889 6.0000 -0.0889 3.8750 3.8750 0.0000 20 C 5.9200 6.0000 0.0800 4.0116 4.0116 0.0000 21 C 6.0737 6.0000 -0.0737 4.0904 4.0904 0.0000 22 H 0.8927 1.0000 0.1073 0.9616 0.9616 0.0000 23 H 0.8639 1.0000 0.1361 0.9683 0.9683 0.0000 24 H 0.8726 1.0000 0.1274 0.9756 0.9756 0.0000 25 H 0.8770 1.0000 0.1230 0.9624 0.9624 0.0000 26 H 0.8904 1.0000 0.1096 0.9542 0.9542 0.0000 27 H 0.8617 1.0000 0.1383 0.9560 0.9560 0.0000 28 H 0.8679 1.0000 0.1321 0.9446 0.9446 0.0000 29 H 0.8654 1.0000 0.1346 0.9522 0.9522 0.0000 30 H 0.8561 1.0000 0.1439 0.9523 0.9523 0.0000 31 H 0.8983 1.0000 0.1017 0.9552 0.9552 0.0000 32 H 0.8777 1.0000 0.1223 0.9625 0.9625 0.0000 33 H 0.8713 1.0000 0.1287 0.9717 0.9717 0.0000 34 H 0.8866 1.0000 0.1134 0.9579 0.9579 0.0000 35 H 0.8608 1.0000 0.1392 0.9633 0.9633 0.0000 36 H 0.8810 1.0000 0.1190 0.9502 0.9502 0.0000 37 H 0.8760 1.0000 0.1240 0.9633 0.9633 0.0000 38 H 0.8663 1.0000 0.1337 0.9639 0.9639 0.0000 39 H 0.8650 1.0000 0.1350 0.9441 0.9441 0.0000 40 H 0.8737 1.0000 0.1263 0.9642 0.9642 0.0000 41 H 0.8924 1.0000 0.1076 0.9562 0.9562 0.0000 42 H 0.8733 1.0000 0.1267 0.9547 0.9547 0.0000 43 H 0.8296 1.0000 0.1704 0.9557 0.9557 0.0000 44 H 0.8462 1.0000 0.1538 0.9653 0.9653 0.0000 45 H 0.8625 1.0000 0.1375 0.9504 0.9504 0.0000 46 H 0.8605 1.0000 0.1395 0.9845 0.9845 0.0000 47 H 0.8296 1.0000 0.1704 0.9476 0.9476 0.0000 48 H 0.8674 1.0000 0.1326 0.9511 0.9511 0.0000 49 H 0.8340 1.0000 0.1660 0.9601 0.9601 0.0000 50 H 0.8426 1.0000 0.1574 0.9713 0.9713 0.0000 51 H 0.8853 1.0000 0.1147 0.9575 0.9575 0.0000 52 H 0.8754 1.0000 0.1246 0.9680 0.9680 0.0000 53 H 0.8697 1.0000 0.1303 0.9302 0.9302 0.0000 54 H 0.8663 1.0000 0.1337 0.9389 0.9389 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.9523 B( 0-Fe, 2-N ) : 0.4249 B( 0-Fe, 3-N ) : 0.3712 B( 0-Fe, 4-N ) : 0.4082 B( 0-Fe, 5-N ) : 0.3568 B( 0-Fe, 6-S ) : 0.7528 B( 1-O , 6-S ) : 0.1358 B( 2-N , 13-C ) : 1.0248 B( 2-N , 14-C ) : 1.0034 B( 2-N , 20-C ) : 0.9477 B( 3-N , 7-C ) : 1.0390 B( 3-N , 16-C ) : 1.0083 B( 3-N , 17-C ) : 1.0299 B( 4-N , 8-C ) : 0.9876 B( 4-N , 9-C ) : 1.0027 B( 4-N , 18-C ) : 1.0397 B( 5-N , 11-C ) : 1.0101 B( 5-N , 12-C ) : 0.9860 B( 5-N , 19-C ) : 1.0269 B( 6-S , 21-C ) : 1.0506 B( 7-C , 8-C ) : 1.1995 B( 7-C , 22-H ) : 0.8731 B( 7-C , 23-H ) : 0.8431 B( 8-C , 24-H ) : 0.8630 B( 8-C , 25-H ) : 0.8498 B( 9-C , 10-C ) : 1.1461 B( 9-C , 26-H ) : 0.8721 B( 9-C , 27-H ) : 0.8503 B( 10-C , 11-C ) : 1.1465 B( 10-C , 28-H ) : 0.8839 B( 10-C , 29-H ) : 0.9065 B( 11-C , 30-H ) : 0.8500 B( 11-C , 31-H ) : 0.8700 B( 12-C , 13-C ) : 1.2199 B( 12-C , 32-H ) : 0.8443 B( 12-C , 33-H ) : 0.8675 B( 13-C , 34-H ) : 0.8674 B( 13-C , 35-H ) : 0.8416 B( 14-C , 15-C ) : 1.1554 B( 14-C , 36-H ) : 0.8859 B( 14-C , 37-H ) : 0.8745 B( 15-C , 16-C ) : 1.1520 B( 15-C , 38-H ) : 0.8799 B( 15-C , 39-H ) : 0.8805 B( 16-C , 40-H ) : 0.8729 B( 16-C , 41-H ) : 0.8737 B( 17-C , 42-H ) : 0.8956 B( 17-C , 43-H ) : 0.8991 B( 17-C , 44-H ) : 0.9048 B( 18-C , 45-H ) : 0.9074 B( 18-C , 46-H ) : 0.9072 B( 18-C , 47-H ) : 0.8963 B( 19-C , 48-H ) : 0.9044 B( 19-C , 49-H ) : 0.9026 B( 19-C , 50-H ) : 0.9079 B( 20-C , 21-C ) : 1.1784 B( 20-C , 51-H ) : 0.8611 B( 20-C , 52-H ) : 0.8793 B( 21-C , 53-H ) : 0.8861 B( 21-C , 54-H ) : 0.8661 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 17 sec Total time .... 197.792 sec Sum of individual times .... 195.204 sec ( 98.7%) Fock matrix formation .... 186.959 sec ( 94.5%) Split-RI-J .... 20.274 sec ( 10.8% of F) Chain of spheres X .... 134.945 sec ( 72.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.220 sec ( 7.1% of F) Basis function eval. .... 1.339 sec ( 10.1% of XC) Density eval. .... 2.744 sec ( 20.8% of XC) XC-Functional eval. .... 0.171 sec ( 1.3% of XC) XC-Potential eval. .... 3.303 sec ( 25.0% of XC) Diagonalization .... 2.539 sec ( 1.3%) Density matrix formation .... 0.182 sec ( 0.1%) Population analysis .... 0.163 sec ( 0.1%) Initial guess .... 0.644 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.930 sec ( 1.0%) Grid generation .... 2.787 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2544.910170964391 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 008_Freq_O.gbw Electron density file ... 008_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.109040, -0.076259 -0.121962) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.29267 1.43836 -1.13304 Nuclear contribution : -1.25122 -1.48240 2.22000 ----------------------------------------- Total Dipole Moment : 0.04145 -0.04404 1.08696 ----------------------------------------- Magnitude (a.u.) : 1.08864 Magnitude (Debye) : 2.76710 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.011455 0.010492 0.008209 Rotational constants in MHz : 343.402432 314.546037 246.095727 Dipole components along the rotational axes: x,y,z [a.u.] : -0.080324 0.108567 1.080231 x,y,z [Debye]: -0.204167 0.275956 2.745730 ************************************************************ * 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 ... 55 Basis set dimensions ... 532 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.7 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 231.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.3 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 29.3 sec) Making the Q(x) pseudodensities ... done ( 1.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 141.1 sec) Exchange-correlation integral derivatives ... done ( 213.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.4 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 211.0 sec) XC Response fock operator R(S(x)) ... done ( 90.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 9.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.484669222749 CP-SCF ITERATION 2: 0.007222120005 CP-SCF ITERATION 3: 0.002330518466 CP-SCF ITERATION 4: 0.001068609812 CP-SCF ITERATION 5: 0.000188722345 CP-SCF ITERATION 6: 0.000059871949 CP-SCF ITERATION 7: 0.000008102667 CP-SCF ITERATION 8: 0.000003122180 CP-SCF ITERATION 9: 0.000000778901 CP-SCF ITERATION 10: 0.000000290169 CP-SCF ITERATION 11: 0.000000210113 CP-SCF ITERATION 12: 0.000000084641 CP-SCF ITERATION 13: 0.000000015599 CP-SCF ITERATION 14: 0.000000010000 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010013446634 CP-SCF ITERATION 2: 0.000811872145 CP-SCF ITERATION 3: 0.000145659640 CP-SCF ITERATION 4: 0.000011213665 CP-SCF ITERATION 5: 0.000003301517 CP-SCF ITERATION 6: 0.000001385780 CP-SCF ITERATION 7: 0.000000301289 CP-SCF ITERATION 8: 0.000000071155 CP-SCF ITERATION 9: 0.000000017467 CP-SCF ITERATION 10: 0.000000009808 ... done ( 2713.3 sec) Forming perturbed density Hessian contributions ... done ( 4.3 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 ( 3.2 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 581.5 sec) Exchange-correlation Hessian ... done ( 81.3 sec) Dipol derivatives ... done ( 9.3 sec) Total SCF Hessian time: 0 days 1 hours 12 min 33 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2338.8 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: 66.27 cm**-1 7: 115.84 cm**-1 8: 134.65 cm**-1 9: 139.45 cm**-1 10: 158.96 cm**-1 11: 181.45 cm**-1 12: 191.25 cm**-1 13: 207.03 cm**-1 14: 209.76 cm**-1 15: 218.79 cm**-1 16: 229.79 cm**-1 17: 234.34 cm**-1 18: 248.03 cm**-1 19: 258.83 cm**-1 20: 261.30 cm**-1 21: 281.48 cm**-1 22: 288.00 cm**-1 23: 293.45 cm**-1 24: 303.30 cm**-1 25: 312.19 cm**-1 26: 322.71 cm**-1 27: 335.02 cm**-1 28: 340.44 cm**-1 29: 345.04 cm**-1 30: 350.29 cm**-1 31: 367.75 cm**-1 32: 390.28 cm**-1 33: 413.31 cm**-1 34: 420.62 cm**-1 35: 426.23 cm**-1 36: 434.93 cm**-1 37: 451.61 cm**-1 38: 471.65 cm**-1 39: 473.35 cm**-1 40: 492.67 cm**-1 41: 500.93 cm**-1 42: 513.21 cm**-1 43: 524.23 cm**-1 44: 539.74 cm**-1 45: 547.84 cm**-1 46: 595.48 cm**-1 47: 608.36 cm**-1 48: 713.38 cm**-1 49: 727.47 cm**-1 50: 755.45 cm**-1 51: 778.02 cm**-1 52: 808.43 cm**-1 53: 846.08 cm**-1 54: 869.85 cm**-1 55: 876.55 cm**-1 56: 880.88 cm**-1 57: 887.65 cm**-1 58: 899.29 cm**-1 59: 925.76 cm**-1 60: 930.40 cm**-1 61: 955.68 cm**-1 62: 961.03 cm**-1 63: 969.83 cm**-1 64: 980.04 cm**-1 65: 989.26 cm**-1 66: 997.97 cm**-1 67: 1011.58 cm**-1 68: 1029.95 cm**-1 69: 1040.10 cm**-1 70: 1048.74 cm**-1 71: 1053.82 cm**-1 72: 1070.66 cm**-1 73: 1086.15 cm**-1 74: 1091.65 cm**-1 75: 1104.62 cm**-1 76: 1116.01 cm**-1 77: 1122.63 cm**-1 78: 1132.57 cm**-1 79: 1137.90 cm**-1 80: 1152.98 cm**-1 81: 1158.03 cm**-1 82: 1164.51 cm**-1 83: 1181.03 cm**-1 84: 1197.43 cm**-1 85: 1213.13 cm**-1 86: 1215.13 cm**-1 87: 1223.45 cm**-1 88: 1252.57 cm**-1 89: 1254.50 cm**-1 90: 1269.26 cm**-1 91: 1274.09 cm**-1 92: 1279.97 cm**-1 93: 1285.89 cm**-1 94: 1306.31 cm**-1 95: 1309.13 cm**-1 96: 1316.75 cm**-1 97: 1332.28 cm**-1 98: 1333.24 cm**-1 99: 1350.82 cm**-1 100: 1364.61 cm**-1 101: 1371.47 cm**-1 102: 1372.90 cm**-1 103: 1377.28 cm**-1 104: 1397.42 cm**-1 105: 1401.82 cm**-1 106: 1406.20 cm**-1 107: 1408.69 cm**-1 108: 1413.88 cm**-1 109: 1416.98 cm**-1 110: 1418.23 cm**-1 111: 1421.03 cm**-1 112: 1422.10 cm**-1 113: 1424.33 cm**-1 114: 1427.86 cm**-1 115: 1430.72 cm**-1 116: 1431.51 cm**-1 117: 1433.58 cm**-1 118: 1437.02 cm**-1 119: 1437.38 cm**-1 120: 1441.86 cm**-1 121: 1443.45 cm**-1 122: 1443.92 cm**-1 123: 1446.70 cm**-1 124: 1447.81 cm**-1 125: 1449.41 cm**-1 126: 1453.63 cm**-1 127: 1455.28 cm**-1 128: 1459.47 cm**-1 129: 1464.03 cm**-1 130: 1464.21 cm**-1 131: 1474.94 cm**-1 132: 3016.80 cm**-1 133: 3020.05 cm**-1 134: 3021.67 cm**-1 135: 3025.69 cm**-1 136: 3028.17 cm**-1 137: 3029.75 cm**-1 138: 3031.33 cm**-1 139: 3032.34 cm**-1 140: 3041.82 cm**-1 141: 3043.18 cm**-1 142: 3043.52 cm**-1 143: 3054.78 cm**-1 144: 3055.33 cm**-1 145: 3061.11 cm**-1 146: 3062.17 cm**-1 147: 3092.51 cm**-1 148: 3098.49 cm**-1 149: 3106.23 cm**-1 150: 3125.81 cm**-1 151: 3129.33 cm**-1 152: 3131.33 cm**-1 153: 3138.37 cm**-1 154: 3141.33 cm**-1 155: 3143.63 cm**-1 156: 3143.94 cm**-1 157: 3146.71 cm**-1 158: 3150.00 cm**-1 159: 3155.96 cm**-1 160: 3158.11 cm**-1 161: 3158.36 cm**-1 162: 3205.68 cm**-1 163: 3210.95 cm**-1 164: 3224.72 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 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-0.000966 -0.066638 0.021603 153 -0.001821 -0.000237 -0.000223 154 0.000722 0.000037 0.000062 155 -0.000183 -0.000059 -0.000035 156 0.000939 0.000074 -0.000065 157 0.011544 0.000197 -0.000458 158 -0.002246 -0.000019 0.000066 159 -0.000009 -0.000715 0.000036 160 0.000134 -0.000329 -0.000023 161 -0.000236 0.001202 -0.000045 162 0.000482 0.000304 0.000108 163 0.000392 -0.005398 0.000416 164 0.000117 0.000261 -0.000110 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 66.27 0.283071 ( -0.441624 -0.264999 -0.133472) 7: 115.84 8.196343 ( -1.412756 -2.241462 1.084580) 8: 134.65 8.493338 ( -1.030453 2.580648 0.878499) 9: 139.45 2.150597 ( -1.073867 0.982899 -0.176962) 10: 158.96 10.287687 ( 1.464799 0.101461 -2.851624) 11: 181.45 16.184525 ( -0.202317 1.638029 3.668849) 12: 191.25 1.573546 ( -1.063792 0.634200 -0.199207) 13: 207.03 4.101487 ( 0.385565 -1.403997 1.407700) 14: 209.76 11.047829 ( 0.803043 -0.155814 3.221595) 15: 218.79 5.740955 ( -0.715998 0.161958 2.280805) 16: 229.79 6.133470 ( -0.124515 -0.763361 2.352710) 17: 234.34 5.935548 ( 1.762314 1.414481 0.910516) 18: 248.03 10.842519 ( 0.331701 3.199944 -0.702033) 19: 258.83 7.201277 ( -0.995008 2.482111 -0.224417) 20: 261.30 15.189483 ( 0.872753 0.960889 -3.674844) 21: 281.48 1.474096 ( 0.063466 0.554660 1.078156) 22: 288.00 10.232918 ( 0.751555 2.686647 1.565252) 23: 293.45 3.506134 ( 1.173712 -1.351918 0.548501) 24: 303.30 4.027664 ( 1.430321 0.604425 1.271423) 25: 312.19 17.829006 ( 0.078070 -4.221080 -0.073432) 26: 322.71 7.239885 ( -0.571386 -0.304926 2.611594) 27: 335.02 23.751162 ( -4.631808 -1.311921 -0.759198) 28: 340.44 12.058719 ( 0.405829 -3.423675 -0.415296) 29: 345.04 33.129476 ( 5.009576 -2.561765 -1.212841) 30: 350.29 2.954231 ( -1.539602 0.471325 -0.601422) 31: 367.75 14.548679 ( 1.914167 3.010990 -1.348547) 32: 390.28 1.045177 ( -0.253021 -0.752482 0.644150) 33: 413.31 4.299406 ( 0.272661 -1.960433 -0.617869) 34: 420.62 1.916648 ( -1.262643 0.564711 0.059007) 35: 426.23 4.165364 ( 2.031872 -0.101806 0.162770) 36: 434.93 0.871769 ( 0.168824 0.089934 -0.913881) 37: 451.61 2.108688 ( 1.436820 0.081181 -0.194029) 38: 471.65 15.953120 ( -3.436643 -2.029454 -0.154662) 39: 473.35 12.530397 ( -0.605698 3.412945 -0.717867) 40: 492.67 12.856058 ( 3.151459 -1.673101 0.353692) 41: 500.93 20.118020 ( -2.246056 3.642204 1.344470) 42: 513.21 7.236397 ( -1.786121 1.956081 -0.468951) 43: 524.23 0.333880 ( 0.499012 -0.290628 0.020055) 44: 539.74 9.837478 ( -0.415474 -2.791706 1.367932) 45: 547.84 7.187857 ( -1.892529 -1.164029 -1.500409) 46: 595.48 9.967979 ( 1.895337 1.574836 -1.973720) 47: 608.36 2.001612 ( 0.521986 0.494290 -1.218532) 48: 713.38 7.267027 ( -2.319177 -1.214866 -0.642299) 49: 727.47 33.141963 ( -4.686251 -3.091651 1.273855) 50: 755.45 16.468254 ( -1.768817 3.527571 0.946459) 51: 778.02 2.241544 ( 0.443690 0.814494 -1.175280) 52: 808.43 89.028802 ( 6.312137 -6.713722 2.027724) 53: 846.08 322.207974 ( -2.789468 0.993990 17.704204) 54: 869.85 5.088479 ( -0.940379 2.031596 -0.277102) 55: 876.55 2.579497 ( -1.364627 -0.380933 -0.756425) 56: 880.88 4.798198 ( -0.877186 1.977998 -0.340981) 57: 887.65 5.655298 ( 0.140153 1.738568 -1.616489) 58: 899.29 8.264958 ( 1.799412 -2.186763 -0.495119) 59: 925.76 16.285616 ( 2.626565 3.053958 -0.245181) 60: 930.40 0.828394 ( -0.725574 0.540460 -0.099193) 61: 955.68 2.778042 ( -0.976223 -1.323000 -0.273316) 62: 961.03 0.587938 ( 0.710149 0.120172 -0.263031) 63: 969.83 10.999178 ( -2.449928 -2.217281 0.284070) 64: 980.04 5.327743 ( -1.431855 0.776620 1.635358) 65: 989.26 90.315669 ( 6.186445 6.994285 -1.767356) 66: 997.97 9.024569 ( -0.711426 2.915246 0.140649) 67: 1011.58 35.013419 ( -0.447465 5.808971 -1.033947) 68: 1029.95 42.766148 ( -4.985012 -3.110734 2.870389) 69: 1040.10 22.376062 ( -4.114655 1.328010 1.918870) 70: 1048.74 17.492217 ( -2.804586 -2.875040 -1.166472) 71: 1053.82 25.064647 ( -2.799471 0.344311 -4.136310) 72: 1070.66 27.078448 ( 5.000944 -0.902543 1.120010) 73: 1086.15 19.501208 ( 0.407791 3.139403 3.078809) 74: 1091.65 14.092382 ( 1.582462 -3.391593 -0.292054) 75: 1104.62 6.762549 ( 1.762388 -1.897149 0.239499) 76: 1116.01 17.918487 ( 2.303740 -3.425823 -0.935416) 77: 1122.63 16.292595 ( -0.488290 -2.454860 -3.166675) 78: 1132.57 20.375646 ( -2.718756 -0.223512 -3.596395) 79: 1137.90 12.817381 ( -1.322902 -0.137388 -3.323919) 80: 1152.98 9.217723 ( -2.241976 -0.793855 -1.887077) 81: 1158.03 3.812245 ( -0.151448 1.074815 1.622985) 82: 1164.51 7.775513 ( 0.884173 1.513346 -2.168764) 83: 1181.03 5.130465 ( -1.540182 1.659497 -0.066132) 84: 1197.43 2.586203 ( -0.558214 -0.391276 -1.456538) 85: 1213.13 11.243988 ( 2.283970 0.150201 2.450492) 86: 1215.13 5.828046 ( -1.429623 0.042315 1.944848) 87: 1223.45 4.269869 ( -0.006652 -2.047265 0.280234) 88: 1252.57 29.204863 ( -3.795046 2.012589 3.279021) 89: 1254.50 11.606798 ( 0.613056 1.204974 -3.127139) 90: 1269.26 0.667362 ( 0.629223 -0.208236 -0.477575) 91: 1274.09 2.077920 ( -0.975420 1.008807 -0.329823) 92: 1279.97 0.078205 ( 0.038329 -0.274325 0.038498) 93: 1285.89 4.563412 ( -1.127041 0.103902 -1.811738) 94: 1306.31 21.071786 ( -1.015659 0.828822 4.399236) 95: 1309.13 10.147810 ( 2.231617 -1.251642 1.897653) 96: 1316.75 0.799574 ( 0.434298 -0.580216 -0.523744) 97: 1332.28 3.565749 ( -0.974140 1.450446 -0.716245) 98: 1333.24 4.990389 ( -1.711451 -0.339143 -1.395101) 99: 1350.82 17.735341 ( 2.143666 0.566874 -3.580320) 100: 1364.61 0.137401 ( 0.149080 -0.333943 0.060489) 101: 1371.47 2.540208 ( 0.967117 0.569838 1.131449) 102: 1372.90 5.494759 ( 1.060634 1.932327 0.797450) 103: 1377.28 0.631421 ( -0.650267 0.438005 0.129325) 104: 1397.42 15.085916 ( 1.118427 3.381113 1.550197) 105: 1401.82 1.122837 ( -1.000434 -0.348396 -0.024253) 106: 1406.20 0.277335 ( -0.197112 -0.116850 0.474161) 107: 1408.69 4.811097 ( 1.319824 1.627752 -0.647752) 108: 1413.88 12.977734 ( 1.481870 2.193681 -2.443268) 109: 1416.98 30.410064 ( 5.068333 -1.265674 -1.766389) 110: 1418.23 3.636062 ( -0.591479 1.290031 1.273592) 111: 1421.03 37.074423 ( 2.508751 5.538357 0.327409) 112: 1422.10 4.030181 ( 0.792177 1.487172 -1.091310) 113: 1424.33 9.211130 ( 0.648743 1.098712 2.753742) 114: 1427.86 5.563736 ( 0.791197 -1.864212 1.209321) 115: 1430.72 12.255830 ( -0.493637 2.688309 -2.187498) 116: 1431.51 6.875470 ( -0.384214 2.174309 -1.414295) 117: 1433.58 2.496601 ( -1.263669 0.948061 -0.030363) 118: 1437.02 3.329918 ( -0.180480 -1.062379 1.472650) 119: 1437.38 22.570827 ( 0.804730 -3.013622 3.583479) 120: 1441.86 12.047733 ( -3.121237 1.283979 0.810563) 121: 1443.45 9.526340 ( 1.677799 -1.859652 1.803614) 122: 1443.92 28.197621 ( -2.752174 -3.226289 -3.195969) 123: 1446.70 29.735924 ( -3.953748 0.325895 -3.741336) 124: 1447.81 17.269286 ( 2.381223 1.477816 -3.068407) 125: 1449.41 70.749736 ( 7.537539 -3.407856 -1.523731) 126: 1453.63 34.288220 ( -0.527260 -4.087567 -4.159568) 127: 1455.28 22.152591 ( 0.774422 -2.526500 -3.894825) 128: 1459.47 7.033668 ( -1.960379 0.293745 1.761902) 129: 1464.03 15.775560 ( 0.947032 0.054786 3.856901) 130: 1464.21 17.474559 ( 0.361455 4.136472 0.483224) 131: 1474.94 31.411712 ( 0.653152 0.756891 -5.514728) 132: 3016.80 56.363015 ( 1.467473 -6.807857 2.804036) 133: 3020.05 38.525490 ( -1.065869 5.935925 -1.467723) 134: 3021.67 45.944509 ( 6.306545 -0.412773 -2.449821) 135: 3025.69 24.846190 ( -4.484381 -2.169833 0.168335) 136: 3028.17 69.944223 ( -2.147969 8.001542 1.142708) 137: 3029.75 48.572821 ( 0.554782 -6.630120 -2.075221) 138: 3031.33 73.156850 ( 7.993625 1.952482 2.333801) 139: 3032.34 22.813091 ( -4.521811 0.308649 -1.507001) 140: 3041.82 61.383639 ( -2.959449 6.888241 2.275399) 141: 3043.18 20.555321 ( -2.840873 -1.939683 -2.953369) 142: 3043.52 75.604795 ( -7.966291 2.953038 1.850019) 143: 3054.78 42.860689 ( 6.320391 -1.706703 -0.022646) 144: 3055.33 64.101684 ( -1.120527 7.767003 -1.587378) 145: 3061.11 28.139365 ( 4.529662 2.477385 -1.218232) 146: 3062.17 40.583376 ( 5.263069 -3.584985 -0.177105) 147: 3092.51 8.987684 ( 0.651433 2.714436 -1.093233) 148: 3098.49 10.893803 ( -0.642677 -1.212256 -3.001867) 149: 3106.23 8.841855 ( 1.076020 1.293395 2.451768) 150: 3125.81 1.195347 ( 0.510744 -0.515524 -0.817754) 151: 3129.33 7.886906 ( 0.714559 0.730042 -2.615980) 152: 3131.33 3.339483 ( 0.332785 -0.389391 1.754170) 153: 3138.37 0.306436 ( -0.511994 0.057287 0.202525) 154: 3141.33 1.064204 ( 0.248147 0.942197 0.338958) 155: 3143.63 13.816755 ( -0.234736 -3.565981 1.022465) 156: 3143.94 4.412954 ( -1.445275 -0.038219 -1.524032) 157: 3146.71 5.662042 ( -1.880099 -0.044804 1.457828) 158: 3150.00 5.796054 ( -0.219657 -1.623011 1.764551) 159: 3155.96 7.889900 ( -0.745060 -0.333321 -2.687691) 160: 3158.11 10.114384 ( -1.691038 1.119205 2.449929) 161: 3158.36 9.672963 ( -0.292709 1.719019 2.575317) 162: 3205.68 3.051011 ( -1.681008 -0.429792 -0.201253) 163: 3210.95 9.375322 ( 2.798463 -1.136062 0.503279) 164: 3224.72 6.158054 ( -1.433119 -1.919111 -0.649029) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 159 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 373.37 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. 66.27 E(vib) ... 0.50 freq. 115.84 E(vib) ... 0.44 freq. 134.65 E(vib) ... 0.42 freq. 139.45 E(vib) ... 0.42 freq. 158.96 E(vib) ... 0.39 freq. 181.45 E(vib) ... 0.37 freq. 191.25 E(vib) ... 0.36 freq. 207.03 E(vib) ... 0.35 freq. 209.76 E(vib) ... 0.34 freq. 218.79 E(vib) ... 0.33 freq. 229.79 E(vib) ... 0.32 freq. 234.34 E(vib) ... 0.32 freq. 248.03 E(vib) ... 0.31 freq. 258.83 E(vib) ... 0.30 freq. 261.30 E(vib) ... 0.30 freq. 281.48 E(vib) ... 0.28 freq. 288.00 E(vib) ... 0.27 freq. 293.45 E(vib) ... 0.27 freq. 303.30 E(vib) ... 0.26 freq. 312.19 E(vib) ... 0.25 freq. 322.71 E(vib) ... 0.25 freq. 335.02 E(vib) ... 0.24 freq. 340.44 E(vib) ... 0.23 freq. 345.04 E(vib) ... 0.23 freq. 350.29 E(vib) ... 0.23 freq. 367.75 E(vib) ... 0.21 freq. 390.28 E(vib) ... 0.20 freq. 413.31 E(vib) ... 0.19 freq. 420.62 E(vib) ... 0.18 freq. 426.23 E(vib) ... 0.18 freq. 434.93 E(vib) ... 0.17 freq. 451.61 E(vib) ... 0.16 freq. 471.65 E(vib) ... 0.15 freq. 473.35 E(vib) ... 0.15 freq. 492.67 E(vib) ... 0.14 freq. 500.93 E(vib) ... 0.14 freq. 513.21 E(vib) ... 0.13 freq. 524.23 E(vib) ... 0.13 freq. 539.74 E(vib) ... 0.12 freq. 547.84 E(vib) ... 0.12 freq. 595.48 E(vib) ... 0.10 freq. 608.36 E(vib) ... 0.10 freq. 713.38 E(vib) ... 0.07 freq. 727.47 E(vib) ... 0.06 freq. 755.45 E(vib) ... 0.06 freq. 778.02 E(vib) ... 0.05 freq. 808.43 E(vib) ... 0.05 freq. 846.08 E(vib) ... 0.04 freq. 869.85 E(vib) ... 0.04 freq. 876.55 E(vib) ... 0.04 freq. 880.88 E(vib) ... 0.04 freq. 887.65 E(vib) ... 0.04 freq. 899.29 E(vib) ... 0.03 freq. 925.76 E(vib) ... 0.03 freq. 930.40 E(vib) ... 0.03 freq. 955.68 E(vib) ... 0.03 freq. 961.03 E(vib) ... 0.03 freq. 969.83 E(vib) ... 0.03 freq. 980.04 E(vib) ... 0.02 freq. 989.26 E(vib) ... 0.02 freq. 997.97 E(vib) ... 0.02 freq. 1011.58 E(vib) ... 0.02 freq. 1029.95 E(vib) ... 0.02 freq. 1040.10 E(vib) ... 0.02 freq. 1048.74 E(vib) ... 0.02 freq. 1053.82 E(vib) ... 0.02 freq. 1070.66 E(vib) ... 0.02 freq. 1086.15 E(vib) ... 0.02 freq. 1091.65 E(vib) ... 0.02 freq. 1104.62 E(vib) ... 0.02 freq. 1116.01 E(vib) ... 0.01 freq. 1122.63 E(vib) ... 0.01 freq. 1132.57 E(vib) ... 0.01 freq. 1137.90 E(vib) ... 0.01 freq. 1152.98 E(vib) ... 0.01 freq. 1158.03 E(vib) ... 0.01 freq. 1164.51 E(vib) ... 0.01 freq. 1181.03 E(vib) ... 0.01 freq. 1197.43 E(vib) ... 0.01 freq. 1213.13 E(vib) ... 0.01 freq. 1215.13 E(vib) ... 0.01 freq. 1223.45 E(vib) ... 0.01 freq. 1252.57 E(vib) ... 0.01 freq. 1254.50 E(vib) ... 0.01 freq. 1269.26 E(vib) ... 0.01 freq. 1274.09 E(vib) ... 0.01 freq. 1279.97 E(vib) ... 0.01 freq. 1285.89 E(vib) ... 0.01 freq. 1306.31 E(vib) ... 0.01 freq. 1309.13 E(vib) ... 0.01 freq. 1316.75 E(vib) ... 0.01 freq. 1332.28 E(vib) ... 0.01 freq. 1333.24 E(vib) ... 0.01 freq. 1350.82 E(vib) ... 0.01 freq. 1364.61 E(vib) ... 0.01 freq. 1371.47 E(vib) ... 0.01 freq. 1372.90 E(vib) ... 0.01 freq. 1377.28 E(vib) ... 0.01 freq. 1397.42 E(vib) ... 0.00 freq. 1401.82 E(vib) ... 0.00 freq. 1406.20 E(vib) ... 0.00 freq. 1408.69 E(vib) ... 0.00 freq. 1413.88 E(vib) ... 0.00 freq. 1416.98 E(vib) ... 0.00 freq. 1418.23 E(vib) ... 0.00 freq. 1421.03 E(vib) ... 0.00 freq. 1422.10 E(vib) ... 0.00 freq. 1424.33 E(vib) ... 0.00 freq. 1427.86 E(vib) ... 0.00 freq. 1430.72 E(vib) ... 0.00 freq. 1431.51 E(vib) ... 0.00 freq. 1433.58 E(vib) ... 0.00 freq. 1437.02 E(vib) ... 0.00 freq. 1437.38 E(vib) ... 0.00 freq. 1441.86 E(vib) ... 0.00 freq. 1443.45 E(vib) ... 0.00 freq. 1443.92 E(vib) ... 0.00 freq. 1446.70 E(vib) ... 0.00 freq. 1447.81 E(vib) ... 0.00 freq. 1449.41 E(vib) ... 0.00 freq. 1453.63 E(vib) ... 0.00 freq. 1455.28 E(vib) ... 0.00 freq. 1459.47 E(vib) ... 0.00 freq. 1464.03 E(vib) ... 0.00 freq. 1464.21 E(vib) ... 0.00 freq. 1474.94 E(vib) ... 0.00 freq. 3016.80 E(vib) ... 0.00 freq. 3020.05 E(vib) ... 0.00 freq. 3021.67 E(vib) ... 0.00 freq. 3025.69 E(vib) ... 0.00 freq. 3028.17 E(vib) ... 0.00 freq. 3029.75 E(vib) ... 0.00 freq. 3031.33 E(vib) ... 0.00 freq. 3032.34 E(vib) ... 0.00 freq. 3041.82 E(vib) ... 0.00 freq. 3043.18 E(vib) ... 0.00 freq. 3043.52 E(vib) ... 0.00 freq. 3054.78 E(vib) ... 0.00 freq. 3055.33 E(vib) ... 0.00 freq. 3061.11 E(vib) ... 0.00 freq. 3062.17 E(vib) ... 0.00 freq. 3092.51 E(vib) ... 0.00 freq. 3098.49 E(vib) ... 0.00 freq. 3106.23 E(vib) ... 0.00 freq. 3125.81 E(vib) ... 0.00 freq. 3129.33 E(vib) ... 0.00 freq. 3131.33 E(vib) ... 0.00 freq. 3138.37 E(vib) ... 0.00 freq. 3141.33 E(vib) ... 0.00 freq. 3143.63 E(vib) ... 0.00 freq. 3143.94 E(vib) ... 0.00 freq. 3146.71 E(vib) ... 0.00 freq. 3150.00 E(vib) ... 0.00 freq. 3155.96 E(vib) ... 0.00 freq. 3158.11 E(vib) ... 0.00 freq. 3158.36 E(vib) ... 0.00 freq. 3205.68 E(vib) ... 0.00 freq. 3210.95 E(vib) ... 0.00 freq. 3224.72 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 ... -2544.91017096 Eh Zero point energy ... 0.49654614 Eh 311.59 kcal/mol Thermal vibrational correction ... 0.01886308 Eh 11.84 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 -2544.39192920 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02169563 Eh 13.61 kcal/mol Non-thermal (ZPE) correction 0.49654614 Eh 311.59 kcal/mol ----------------------------------------------------------------------- Total correction 0.51824177 Eh 325.20 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2544.39192920 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2544.39098499 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: 0.011455 0.010492 0.008209 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 ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.03082771 Eh 19.34 kcal/mol Rotational entropy ... 0.01603936 Eh 10.06 kcal/mol Translational entropy ... 0.02073702 Eh 13.01 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06864139 Eh 43.07 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2544.39098499 Eh Total entropy correction ... -0.06864139 Eh -43.07 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2544.45962637 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.45054459 Eh 282.72 kcal/mol Timings for individual modules: Sum of individual times ... 4554.533 sec (= 75.909 min) GTO integral calculation ... 1.992 sec (= 0.033 min) 0.0 % SCF iterations ... 198.382 sec (= 3.306 min) 4.4 % Analytical frequency calculation... 4354.160 sec (= 72.569 min) 95.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 15 minutes 59 seconds 380 msec