***************** * 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 = 003_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG3tren)]2+ 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 2 5 | 12> Fe 0.00541798787311 0.03592183931353 0.00543747795941 newGTO "def2-TZVPP" end | 13> O 0.01849604830125 0.04242771592682 1.6215289752977 newGTO "def2-TZVP" end | 14> N 1.99520827070301 0.09921225860337 -0.25024519296423 newGTO "def2-TZVP" end | 15> N -1.09903318307564 1.69814413103647 -0.26597163444324 newGTO "def2-TZVP" end | 16> N -0.91172819601969 -1.74132791689549 -0.25237172294277 newGTO "def2-TZVP" end | 17> N 0.01108486592947 0.0339939278224 -2.11297157051209 newGTO "def2-TZVP" end | 18> C -0.49019414643069 1.34957383777958 -2.5493732814217 | 19> H -0.82962431893387 1.29648767362171 -3.59850462997538 | 20> H 0.33823089391619 2.06862429747336 -2.49184631559853 | 21> C -1.59710700559412 1.79119223979411 -1.63020579098228 | 22> H -1.88673127756132 2.82487394566095 -1.87676420270675 | 23> H -2.49259057801869 1.16548745146126 -1.78554028876076 | 24> C -1.53657978572171 2.59193590697297 0.61806729109768 | 25> N -2.7599580490493 3.17407923730722 0.50311668371143 | 26> C -3.93471834383091 2.45381539621653 0.07761240754631 | 27> H -3.74815725881703 1.3731094965708 0.08332132728086 | 28> H -4.26696598529611 2.75826345070076 -0.93120088692523 | 29> H -4.75723499798332 2.66059234775505 0.78512255829821 | 30> C -2.96498663732328 4.5783070012094 0.77348505041611 | 31> H -1.99930796611667 5.08943500855389 0.88221940009683 | 32> H -3.56741586919554 4.7448029377626 1.68449473445974 | 33> H -3.50075270836297 5.03051349026125 -0.08015559587217 | 34> N -0.75505762481225 2.99904274568628 1.63937127034359 | 35> C -1.29470552484625 3.35868983170221 2.92878761513187 | 36> H -2.35348086918094 3.0736370448007 2.99333351815647 | 37> H -1.19855689988921 4.44123337901774 3.12921846639804 | 38> H -0.73924313047676 2.81360174499394 3.71160119987768 | 39> C 0.67808427634521 3.06340689854758 1.53458068947699 | 40> H 0.97133777411903 2.95450741491994 0.48330627066165 | 41> H 1.16499537173487 2.27183472384495 2.12638311454802 | 42> H 1.02291711188436 4.0464165281158 1.90393496196061 | 43> C 1.40265665936293 -0.1873907281795 -2.54704000225364 | 44> H 1.5338337631436 0.16079343721179 -3.58664616598733 | 45> H 1.60258175963749 -1.26666773631471 -2.51897020629898 | 46> C 2.34407004229159 0.51267637113375 -1.60180949679785 | 47> H 3.38131790193554 0.23131291587911 -1.84678986383092 | 48> H 2.26826432385796 1.60641210711153 -1.72977726480969 | 49> C 2.96779679410994 -0.02877253545158 0.64929704781453 | 50> N 4.10850682888705 0.70652798193558 0.59090288516333 | 51> C 4.12504103549211 2.09448061265007 0.2014262537728 | 52> H 3.10817189799957 2.50518591727979 0.19628411473508 | 53> H 4.57876817305568 2.24308090539583 -0.79484892091733 | 54> H 4.71754995578188 2.66603423442741 0.93680777834024 | 55> C 5.4012736659215 0.13292651737045 0.89058976917987 | 56> H 5.32481910647263 -0.96113046144838 0.95454518891358 | 57> H 5.82265075549761 0.52213977271918 1.83497935562028 | 58> H 6.09996468152535 0.38469566872463 0.07271411362666 | 59> N 2.87938838168439 -0.94174739849109 1.63951495379334 | 60> C 3.4143674450471 -0.70356732503952 2.95849415346127 | 61> H 3.70592885578669 0.34948066804365 3.06786827467357 | 62> H 4.28850101330817 -1.34466774837694 3.17222832686038 | 63> H 2.63225037327365 -0.92871569280195 3.70499041147352 | 64> C 2.20527515936251 -2.20043804623924 1.46795175836603 | 65> H 2.01365323225846 -2.36763619896396 0.40098291411276 | 66> H 1.2496549446441 -2.22708381352141 2.01658328362449 | 67> H 2.85415069806834 -3.01128933462414 1.84491102531311 | 68> C -0.87964923539275 -1.056249852307 -2.55048727662974 | 69> H -0.64516885786345 -1.34133401226507 -3.59101583085769 | 70> H -1.91256988506202 -0.68509747303701 -2.52484383657694 | 71> C -0.75036557552261 -2.22901149638774 -1.61437594751459 | 72> H -1.52170331759229 -2.97662030916942 -1.86100876868503 | 73> H 0.22643996660924 -2.72271699345623 -1.75784486819407 | 74> C -1.43963549762954 -2.55706050036242 0.65510136866993 | 75> N -1.38368645162364 -3.91123323996339 0.53715235358034 | 76> C -0.21834015842567 -4.62080056010038 0.07177981299092 | 77> H 0.64556898783235 -3.94912087444199 0.01325567928535 | 78> H -0.38093050273947 -5.08412445978445 -0.91765209215477 | 79> H 0.02420097801036 -5.42324621408296 0.79116392257987 | 80> C -2.51246763130723 -4.74343407106111 0.88473763798253 | 81> H -3.41205152026412 -4.1263893010642 1.01523289712393 | 82> H -2.33786889962724 -5.32507770787917 1.80842579947254 | 83> H -2.6971425694787 -5.45563175214025 0.0607283513866 | 84> N -2.10567951530984 -2.07332036919822 1.72660255522611 | 85> C -2.02129111770667 -2.70818634587527 3.02016243670175 | 86> H -1.25566493627201 -3.49582847539395 3.00866852989161 | 87> H -2.98593187496621 -3.14928455283656 3.32999860064277 | 88> H -1.72955144083903 -1.95267921130199 3.77104476516162 | 89> C -2.90226282161332 -0.87715155618115 1.67138974662642 | 90> H -3.03167160690624 -0.5745986865725 0.62533396223085 | 91> H -2.43570324731155 -0.04832977666039 2.22821318572905 | 92> H -3.89559460229232 -1.08714687077936 2.10840896793273 | 93> * | 94> | 95> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.005418 0.035922 0.005437 O 0.018496 0.042428 1.621529 N 1.995208 0.099212 -0.250245 N -1.099033 1.698144 -0.265972 N -0.911728 -1.741328 -0.252372 N 0.011085 0.033994 -2.112972 C -0.490194 1.349574 -2.549373 H -0.829624 1.296488 -3.598505 H 0.338231 2.068624 -2.491846 C -1.597107 1.791192 -1.630206 H -1.886731 2.824874 -1.876764 H -2.492591 1.165487 -1.785540 C -1.536580 2.591936 0.618067 N -2.759958 3.174079 0.503117 C -3.934718 2.453815 0.077612 H -3.748157 1.373109 0.083321 H -4.266966 2.758263 -0.931201 H -4.757235 2.660592 0.785123 C -2.964987 4.578307 0.773485 H -1.999308 5.089435 0.882219 H -3.567416 4.744803 1.684495 H -3.500753 5.030513 -0.080156 N -0.755058 2.999043 1.639371 C -1.294706 3.358690 2.928788 H -2.353481 3.073637 2.993334 H -1.198557 4.441233 3.129218 H -0.739243 2.813602 3.711601 C 0.678084 3.063407 1.534581 H 0.971338 2.954507 0.483306 H 1.164995 2.271835 2.126383 H 1.022917 4.046417 1.903935 C 1.402657 -0.187391 -2.547040 H 1.533834 0.160793 -3.586646 H 1.602582 -1.266668 -2.518970 C 2.344070 0.512676 -1.601809 H 3.381318 0.231313 -1.846790 H 2.268264 1.606412 -1.729777 C 2.967797 -0.028773 0.649297 N 4.108507 0.706528 0.590903 C 4.125041 2.094481 0.201426 H 3.108172 2.505186 0.196284 H 4.578768 2.243081 -0.794849 H 4.717550 2.666034 0.936808 C 5.401274 0.132927 0.890590 H 5.324819 -0.961130 0.954545 H 5.822651 0.522140 1.834979 H 6.099965 0.384696 0.072714 N 2.879388 -0.941747 1.639515 C 3.414367 -0.703567 2.958494 H 3.705929 0.349481 3.067868 H 4.288501 -1.344668 3.172228 H 2.632250 -0.928716 3.704990 C 2.205275 -2.200438 1.467952 H 2.013653 -2.367636 0.400983 H 1.249655 -2.227084 2.016583 H 2.854151 -3.011289 1.844911 C -0.879649 -1.056250 -2.550487 H -0.645169 -1.341334 -3.591016 H -1.912570 -0.685097 -2.524844 C -0.750366 -2.229011 -1.614376 H -1.521703 -2.976620 -1.861009 H 0.226440 -2.722717 -1.757845 C -1.439635 -2.557061 0.655101 N -1.383686 -3.911233 0.537152 C -0.218340 -4.620801 0.071780 H 0.645569 -3.949121 0.013256 H -0.380931 -5.084124 -0.917652 H 0.024201 -5.423246 0.791164 C -2.512468 -4.743434 0.884738 H -3.412052 -4.126389 1.015233 H -2.337869 -5.325078 1.808426 H -2.697143 -5.455632 0.060728 N -2.105680 -2.073320 1.726603 C -2.021291 -2.708186 3.020162 H -1.255665 -3.495828 3.008669 H -2.985932 -3.149285 3.329999 H -1.729551 -1.952679 3.771045 C -2.902263 -0.877152 1.671390 H -3.031672 -0.574599 0.625334 H -2.435703 -0.048330 2.228213 H -3.895595 -1.087147 2.108409 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.010239 0.067882 0.010275 1 O 8.0000 0 15.999 0.034952 0.080177 3.064246 2 N 7.0000 0 14.007 3.770397 0.187484 -0.472895 3 N 7.0000 0 14.007 -2.076872 3.209027 -0.502614 4 N 7.0000 0 14.007 -1.722917 -3.290633 -0.476913 5 N 7.0000 0 14.007 0.020947 0.064239 -3.992938 6 C 6.0000 0 12.011 -0.926333 2.550325 -4.817617 7 H 1.0000 0 1.008 -1.567763 2.450007 -6.800188 8 H 1.0000 0 1.008 0.639164 3.909133 -4.708907 9 C 6.0000 0 12.011 -3.018095 3.384863 -3.080642 10 H 1.0000 0 1.008 -3.565405 5.338238 -3.546570 11 H 1.0000 0 1.008 -4.710314 2.202452 -3.374182 12 C 6.0000 0 12.011 -2.903715 4.898049 1.167978 13 N 7.0000 0 14.007 -5.215565 5.998140 0.950753 14 C 6.0000 0 12.011 -7.435540 4.637039 0.146666 15 H 1.0000 0 1.008 -7.082991 2.594801 0.157454 16 H 1.0000 0 1.008 -8.063397 5.212363 -1.759715 17 H 1.0000 0 1.008 -8.989871 5.027791 1.483667 18 C 6.0000 0 12.011 -5.603013 8.651746 1.461675 19 H 1.0000 0 1.008 -3.778145 9.617638 1.667153 20 H 1.0000 0 1.008 -6.741439 8.966378 3.183234 21 H 1.0000 0 1.008 -6.615464 9.506293 -0.151472 22 N 7.0000 0 14.007 -1.426852 5.667369 3.097963 23 C 6.0000 0 12.011 -2.446639 6.347004 5.534606 24 H 1.0000 0 1.008 -4.447434 5.808332 5.656581 25 H 1.0000 0 1.008 -2.264944 8.392715 5.913366 26 H 1.0000 0 1.008 -1.396967 5.316937 7.013910 27 C 6.0000 0 12.011 1.281394 5.789000 2.899937 28 H 1.0000 0 1.008 1.835562 5.583210 0.913316 29 H 1.0000 0 1.008 2.201522 4.293145 4.018282 30 H 1.0000 0 1.008 1.933033 7.646619 3.597916 31 C 6.0000 0 12.011 2.650637 -0.354117 -4.813208 32 H 1.0000 0 1.008 2.898526 0.303856 -6.777779 33 H 1.0000 0 1.008 3.028441 -2.393655 -4.760164 34 C 6.0000 0 12.011 4.429650 0.968818 -3.026981 35 H 1.0000 0 1.008 6.389765 0.437118 -3.489927 36 H 1.0000 0 1.008 4.286398 3.035679 -3.268805 37 C 6.0000 0 12.011 5.608323 -0.054372 1.226994 38 N 7.0000 0 14.007 7.763953 1.335144 1.116645 39 C 6.0000 0 12.011 7.795198 3.957995 0.380640 40 H 1.0000 0 1.008 5.873594 4.734115 0.370923 41 H 1.0000 0 1.008 8.652618 4.238809 -1.502047 42 H 1.0000 0 1.008 8.914877 5.038075 1.770310 43 C 6.0000 0 12.011 10.206928 0.251195 1.682971 44 H 1.0000 0 1.008 10.062450 -1.816273 1.803829 45 H 1.0000 0 1.008 11.003215 0.986701 3.467608 46 H 1.0000 0 1.008 11.527263 0.726969 0.137410 47 N 7.0000 0 14.007 5.441255 -1.779645 3.098234 48 C 6.0000 0 12.011 6.452219 -1.329550 5.590744 49 H 1.0000 0 1.008 7.003191 0.660423 5.797431 50 H 1.0000 0 1.008 8.104092 -2.541054 5.994643 51 H 1.0000 0 1.008 4.974232 -1.755018 7.001417 52 C 6.0000 0 12.011 4.167366 -4.158225 2.774027 53 H 1.0000 0 1.008 3.805253 -4.474184 0.757748 54 H 1.0000 0 1.008 2.361506 -4.208578 3.810790 55 H 1.0000 0 1.008 5.393563 -5.690512 3.486377 56 C 6.0000 0 12.011 -1.662296 -1.996023 -4.819722 57 H 1.0000 0 1.008 -1.219192 -2.534754 -6.786036 58 H 1.0000 0 1.008 -3.614233 -1.294647 -4.771263 59 C 6.0000 0 12.011 -1.417985 -4.212221 -3.050728 60 H 1.0000 0 1.008 -2.875603 -5.624997 -3.516797 61 H 1.0000 0 1.008 0.427910 -5.145189 -3.321845 62 C 6.0000 0 12.011 -2.720517 -4.832144 1.237962 63 N 7.0000 0 14.007 -2.614788 -7.391160 1.015071 64 C 6.0000 0 12.011 -0.412603 -8.732048 0.135644 65 H 1.0000 0 1.008 1.219949 -7.462757 0.025050 66 H 1.0000 0 1.008 -0.719854 -9.607603 -1.734111 67 H 1.0000 0 1.008 0.045733 -10.248450 1.495083 68 C 6.0000 0 12.011 -4.747876 -8.963791 1.671912 69 H 1.0000 0 1.008 -6.447843 -7.797746 1.918512 70 H 1.0000 0 1.008 -4.417932 -10.062939 3.417429 71 H 1.0000 0 1.008 -5.096861 -10.309650 0.114760 72 N 7.0000 0 14.007 -3.979158 -3.918008 3.262806 73 C 6.0000 0 12.011 -3.819687 -5.117731 5.707280 74 H 1.0000 0 1.008 -2.372863 -6.606158 5.685560 75 H 1.0000 0 1.008 -5.642593 -5.951285 6.292785 76 H 1.0000 0 1.008 -3.268379 -3.690029 7.126242 77 C 6.0000 0 12.011 -5.484482 -1.657576 3.158469 78 H 1.0000 0 1.008 -5.729029 -1.085834 1.181710 79 H 1.0000 0 1.008 -4.602812 -0.091330 4.210713 80 H 1.0000 0 1.008 -7.361607 -2.054410 3.984316 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.616157507752 0.00000000 0.00000000 N 1 2 0 2.007148393873 96.84777000 0.00000000 N 1 2 3 2.014065103815 97.80872939 238.31705010 N 1 2 3 2.016491855338 97.76287082 119.10389975 N 1 2 3 2.118417505355 179.35777683 345.71101833 C 6 1 2 1.473932698939 107.11895752 265.24114166 H 7 6 1 1.103950890823 110.06127916 199.04177263 H 7 6 1 1.098467552027 108.19628049 80.94628892 C 4 1 2 1.455290457981 111.51674824 195.04931890 H 10 4 1 1.101440483344 111.09062199 199.75364662 H 10 4 1 1.103415659135 111.92956603 80.59831437 C 4 1 2 1.331103147803 130.15992672 6.83493992 N 13 4 1 1.359690727472 121.80923140 217.07063841 C 14 13 4 1.442184329416 122.95803823 39.48913667 H 15 14 13 1.096705462618 110.61195136 12.44253496 H 15 14 13 1.104889757506 112.13052462 250.39615980 H 15 14 13 1.104473162853 108.91232789 130.90088716 C 14 13 4 1.444642304738 121.87308399 220.92131849 H 19 14 13 1.098002866442 110.25494559 10.56859182 H 19 14 13 1.104798859849 112.22221616 248.68780422 H 19 14 13 1.104643989987 108.79143886 129.08716810 N 13 4 1 1.348916114569 121.00052285 39.86391941 C 23 13 4 1.443315763337 122.34238493 212.90543335 H 24 23 13 1.098374478349 110.38004035 10.53983610 H 24 23 13 1.105132397523 111.93678420 248.79262348 H 24 23 13 1.103837217298 108.80570204 129.34049655 C 23 13 4 1.438408675886 122.38431267 30.80921155 H 28 23 13 1.096829346410 109.37618404 12.27255542 H 28 23 13 1.101770862247 111.65623324 251.56169259 H 28 23 13 1.105278333675 109.04415135 131.35476573 C 6 1 2 1.474414672210 107.28114913 25.16904877 H 32 6 1 1.104183237175 109.99636543 200.59289770 H 32 6 1 1.097996730165 108.17472431 82.60033379 C 3 1 2 1.455810144017 111.39414198 197.47635634 H 35 3 1 1.102299367922 111.05899475 198.90531306 H 35 3 1 1.103802571456 111.87568804 79.46461258 C 3 1 2 1.330971369458 129.44148743 9.10703337 N 38 3 1 1.358416766881 122.17597952 217.76929083 C 39 38 3 1.441658049433 122.84525041 38.61757674 H 40 39 38 1.096689624110 110.55933152 13.09551661 H 40 39 38 1.104769019329 112.19966526 251.13414326 H 40 39 38 1.103868810079 108.94527190 131.47472931 C 39 38 3 1.445709847632 121.81807816 220.00386943 H 44 39 38 1.098588306999 110.17943549 11.38486568 H 44 39 38 1.104951266227 112.23613360 249.56233835 H 44 39 38 1.104752202444 108.76270707 129.95507067 N 38 3 1 1.349766887003 120.86385345 40.29513394 C 48 38 3 1.443134946837 122.31618549 214.41165972 H 49 48 38 1.098126053948 110.34828110 10.60402632 H 49 48 38 1.104898884443 111.98216269 248.87371778 H 49 48 38 1.104380172174 108.76026856 129.42949239 C 48 38 3 1.438111509328 122.35678923 32.20473846 H 53 48 38 1.096857647933 109.35094818 13.05205423 H 53 48 38 1.102232526375 111.60324780 252.11117349 H 53 48 38 1.104815625135 109.04747788 131.93385190 C 6 1 2 1.474265489140 107.20696618 145.43415455 H 57 6 1 1.104062361404 110.01871040 200.26240136 H 57 6 1 1.097878291601 108.14998436 82.50941732 C 5 1 2 1.455654037452 111.37592408 196.01943819 H 60 5 1 1.102138193589 111.04228695 200.53319970 H 60 5 1 1.103846690522 111.68776448 81.60293541 C 5 1 2 1.329516144627 129.35265756 5.61349160 N 63 5 1 1.360450688040 122.35871699 215.72188694 C 64 63 5 1.441557964985 123.44835727 40.70143793 H 65 64 63 1.095863900008 110.66063371 10.55164857 H 65 64 63 1.104572383777 112.12625819 248.63962333 H 65 64 63 1.104653215986 108.95473166 128.99832877 C 64 63 5 1.444825492861 121.35521794 220.40186389 H 69 64 63 1.098646637509 110.16832718 12.55638180 H 69 64 63 1.105438309917 112.37627625 250.79929750 H 69 64 63 1.104681707153 108.81426833 131.13213936 N 63 5 1 1.351197224974 121.15383973 38.09757215 C 73 63 5 1.443424184693 121.62684167 216.32779520 H 74 73 63 1.098497011277 110.28801506 8.25562007 H 74 73 63 1.105032971108 112.07425551 246.65543631 H 74 73 63 1.104412667730 108.89682872 126.92929922 C 73 63 5 1.438197916613 122.70668262 34.12332390 H 78 73 63 1.096593624223 109.35715021 11.25736780 H 78 73 63 1.102123278456 111.81436145 250.52735066 H 78 73 63 1.105346940309 108.93880894 130.14342993 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.054095078933 0.00000000 0.00000000 N 1 2 0 3.792960774561 96.84777000 0.00000000 N 1 2 3 3.806031462098 97.80872939 238.31705010 N 1 2 3 3.810617357871 97.76287082 119.10389975 N 1 2 3 4.003228922426 179.35777683 345.71101833 C 6 1 2 2.785329140825 107.11895752 265.24114166 H 7 6 1 2.086164848954 110.06127916 199.04177263 H 7 6 1 2.075802840330 108.19628049 80.94628892 C 4 1 2 2.750100410892 111.51674824 195.04931890 H 10 4 1 2.081420866333 111.09062199 199.75364662 H 10 4 1 2.085153407646 111.92956603 80.59831437 C 4 1 2 2.515420405348 130.15992672 6.83493992 N 13 4 1 2.569443101754 121.80923140 217.07063841 C 14 13 4 2.725333417229 122.95803823 39.48913667 H 15 14 13 2.072472973923 110.61195136 12.44253496 H 15 14 13 2.087939049860 112.13052462 250.39615980 H 15 14 13 2.087151800058 108.91232789 130.90088716 C 14 13 4 2.729978317431 121.87308399 220.92131849 H 19 14 13 2.074924711837 110.25494559 10.56859182 H 19 14 13 2.087767278184 112.22221616 248.68780422 H 19 14 13 2.087474616557 108.79143886 129.08716810 N 13 4 1 2.549082034168 121.00052285 39.86391941 C 23 13 4 2.727471517479 122.34238493 212.90543335 H 24 23 13 2.075626956568 110.38004035 10.53983610 H 24 23 13 2.088397573042 111.93678420 248.79262348 H 24 23 13 2.085950037123 108.80570204 129.34049655 C 23 13 4 2.718198466082 122.38431267 30.80921155 H 28 23 13 2.072707080363 109.37618404 12.27255542 H 28 23 13 2.082045191982 111.65623324 251.56169259 H 28 23 13 2.088673352403 109.04415135 131.35476573 C 6 1 2 2.786239938312 107.28114913 25.16904877 H 32 6 1 2.086603919928 109.99636543 200.59289770 H 32 6 1 2.074913115954 108.17472431 82.60033379 C 3 1 2 2.751082475177 111.39414198 197.47635634 H 35 3 1 2.083043922966 111.05899475 198.90531306 H 35 3 1 2.085884565969 111.87568804 79.46461258 C 3 1 2 2.515171380366 129.44148743 9.10703337 N 38 3 1 2.567035665131 122.17597952 217.76929083 C 39 38 3 2.724338892191 122.84525041 38.61757674 H 40 39 38 2.072443043480 110.55933152 13.09551661 H 40 39 38 2.087710887773 112.19966526 251.13414326 H 40 39 38 2.086009738827 108.94527190 131.47472931 C 39 38 3 2.731995681137 121.81807816 220.00386943 H 44 39 38 2.076031034157 110.17943549 11.38486568 H 44 39 38 2.088055284498 112.23613360 249.56233835 H 44 39 38 2.087679108466 108.76270707 129.95507067 N 38 3 1 2.550689761072 120.86385345 40.29513394 C 48 38 3 2.727129823813 122.31618549 214.41165972 H 49 48 38 2.075157502486 110.34828110 10.60402632 H 49 48 38 2.087956297272 111.98216269 248.87371778 H 49 48 38 2.086976073142 108.76026856 129.42949239 C 48 38 3 2.717636902671 122.35678923 32.20473846 H 53 48 38 2.072760562490 109.35094818 13.05205423 H 53 48 38 2.082917610750 111.60324780 252.11117349 H 53 48 38 2.087798959983 109.04747788 131.93385190 C 6 1 2 2.785958023166 107.20696618 145.43415455 H 57 6 1 2.086375497824 110.01871040 200.26240136 H 57 6 1 2.074689299503 108.14998436 82.50941732 C 5 1 2 2.750787476522 111.37592408 196.01943819 H 60 5 1 2.082739347619 111.04228695 200.53319970 H 60 5 1 2.085967938922 111.68776448 81.60293541 C 5 1 2 2.512421403972 129.35265756 5.61349160 N 63 5 1 2.570879219100 122.35871699 215.72188694 C 64 63 5 2.724149759994 123.44835727 40.70143793 H 65 64 63 2.070882651066 110.66063371 10.55164857 H 65 64 63 2.087339300431 112.12625819 248.63962333 H 65 64 63 2.087492051169 108.95473166 128.99832877 C 64 63 5 2.730324492815 121.35521794 220.40186389 H 69 64 63 2.076141262845 110.16832718 12.55638180 H 69 64 63 2.088975663688 112.37627625 250.79929750 H 69 64 63 2.087545891673 108.81426833 131.13213936 N 63 5 1 2.553392708115 121.15383973 38.09757215 C 73 63 5 2.727676404148 121.62684167 216.32779520 H 74 73 63 2.075858510245 110.28801506 8.25562007 H 74 73 63 2.088209684348 112.07425551 246.65543631 H 74 73 63 2.087037480844 108.89682872 126.92929922 C 73 63 5 2.717800188774 122.70668262 34.12332390 H 78 73 63 2.072261629986 109.35715021 11.25736780 H 78 73 63 2.082711162101 111.81436145 250.52735066 H 78 73 63 2.088803000153 108.93880894 130.14342993 --------------------- 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 C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Group 6 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8H basis set group => 5 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13N basis set group => 6 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17H basis set group => 5 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22N basis set group => 6 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38N basis set group => 6 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47N basis set group => 6 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63N basis set group => 6 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70H basis set group => 5 Atom 71H basis set group => 5 Atom 72N basis set group => 6 Atom 73C basis set group => 4 Atom 74H basis set group => 5 Atom 75H basis set group => 5 Atom 76H basis set group => 5 Atom 77C basis set group => 4 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 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 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8H basis set group => 5 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13N basis set group => 3 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17H basis set group => 5 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22N basis set group => 3 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38N basis set group => 3 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47N basis set group => 3 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63N basis set group => 3 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70H basis set group => 5 Atom 71H basis set group => 5 Atom 72N basis set group => 3 Atom 73C basis set group => 4 Atom 74H basis set group => 5 Atom 75H basis set group => 5 Atom 76H basis set group => 5 Atom 77C basis set group => 4 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 ************************************************************ * 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 ... 655 # of primitive gaussian functions ... 1181 # of contracted shells ... 331 # of contracted basis functions ... 693 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1187 # of primitive gaussian functions ... 3115 # of contracted shells ... 743 # of contracted aux-basis functions ... 2185 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.15 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 ( 0.009 sec) 42140 of 54946 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.009 sec) Storage of shell pair data ... done ( 0.073 sec) Shell pair data done in ( 0.091 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 2.538 sec ( 0.042 min) One electron matrix time ... 0.680 sec ( 0.011 min) = 26.8% Schwartz matrix evaluation time ... 0.507 sec ( 0.008 min) = 20.0% Two index repulsion integral time ... 0.180 sec ( 0.003 min) = 7.1% Cholesky decomposition of V ... 1.047 sec ( 0.017 min) = 41.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2185 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 003_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 5 Number of Electrons NEL .... 276 Basis Dimension Dim .... 693 Nuclear Repulsion ENuc .... 5007.4908984520 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.689e-04 Time for diagonalization ... 0.983 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.091 sec Total time needed ... 1.076 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) ... 94536 ( 0.0 sec) # of grid points (after weights+screening) ... 80727 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 80727 Total number of batches ... 1302 Average number of points per batch ... 62 Average number of grid points per atom ... 997 Average number of shells per batch ... 222.90 (67.34%) Average number of basis functions per batch ... 471.17 (67.99%) Average number of large shells per batch ... 148.86 (66.78%) Average number of large basis fcns per batch ... 318.11 (67.51%) Maximum spatial batch extension ... 5.22, 4.88, 3.75 au Average spatial batch extension ... 0.11, 0.11, 0.11 au Time for grid setup = 0.603 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 ( 0.4 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 277.944342272 EX = -219.157332066 EC = -9.684120189 EX+EC = -228.841452255 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.5 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) ... 34846 ( 0.0 sec) # of grid points (after weights+screening) ... 30043 ( 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 ... 30043 Total number of batches ... 509 Average number of points per batch ... 59 Average number of grid points per atom ... 371 Average number of shells per batch ... 231.97 (70.08%) Average number of basis functions per batch ... 497.12 (71.73%) Average number of large shells per batch ... 157.94 (68.09%) Average number of large basis fcns per batch ... 340.42 (68.48%) Maximum spatial batch extension ... 5.44, 4.47, 5.20 au Average spatial batch extension ... 0.16, 0.15, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 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) ... 44774 ( 0.0 sec) # of grid points (after weights+screening) ... 38463 ( 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 ... 38463 Total number of batches ... 638 Average number of points per batch ... 60 Average number of grid points per atom ... 475 Average number of shells per batch ... 229.07 (69.21%) Average number of basis functions per batch ... 489.02 (70.57%) Average number of large shells per batch ... 155.44 (67.86%) Average number of large basis fcns per batch ... 334.51 (68.40%) Maximum spatial batch extension ... 4.32, 4.73, 4.40 au Average spatial batch extension ... 0.14, 0.14, 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 ( 0.1 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 81612 ( 0.0 sec) # of grid points (after weights+screening) ... 69955 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 69955 Total number of batches ... 1137 Average number of points per batch ... 61 Average number of grid points per atom ... 864 Average number of shells per batch ... 224.26 (67.75%) Average number of basis functions per batch ... 476.07 (68.70%) Average number of large shells per batch ... 149.79 (66.79%) Average number of large basis fcns per batch ... 320.48 (67.32%) Maximum spatial batch extension ... 5.25, 4.88, 3.97 au Average spatial batch extension ... 0.12, 0.11, 0.11 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.965 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.4s) GEPOL surface points ... 2468 GEPOL Volume ... 4112.6228 GEPOL Surface-area ... 1648.2396 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.9s -------------- 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 -2710.2407177029 0.000000000000 0.07525766 0.00034387 0.2238640 0.126118629 1 -2710.8871355404 -0.646417837548 0.05261509 0.00040454 0.1502527 0.082529756 2 -2711.2142051586 -0.327069618148 0.05214743 0.00036359 0.0935382 0.035083806 3 -2711.2837092025 -0.069504043955 0.04732635 0.00034010 0.0601738 0.023206491 4 -2711.2914749192 -0.007765716695 0.02756274 0.00020047 0.0363083 0.013925583 5 -2711.3197253137 -0.028250394457 0.02728315 0.00012631 0.0138278 0.007273014 6 -2711.3284716469 -0.008746333193 0.02312709 0.00024316 0.0139293 0.006111802 7 -2711.3410179550 -0.012546308093 0.01610668 0.00016629 0.0235531 0.009890015 8 -2711.3453081744 -0.004290219390 0.01071863 0.00010170 0.0078406 0.005668108 9 -2711.3474608697 -0.002152695337 0.00847569 0.00008943 0.0076707 0.004346039 10 -2711.3482038174 -0.000742947674 0.00403268 0.00004586 0.0033980 0.003136857 11 -2711.3494269043 -0.001223086867 0.00092927 0.00001206 0.0011225 0.000593776 12 -2711.3494597862 -0.000032881992 0.00130589 0.00001055 0.0007125 0.000437696 *** 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 13 -2711.34948824 -0.0000284587 0.000318 0.000318 0.000747 0.000007 *** Restarting incremental Fock matrix formation *** 14 -2711.34949408 -0.0000058323 0.000506 0.002167 0.001129 0.000013 15 -2711.34944922 0.0000448548 0.001279 0.001296 0.000726 0.000008 16 -2711.34949243 -0.0000432053 0.000999 0.002935 0.001673 0.000016 17 -2711.34929848 0.0001939456 0.003326 0.002437 0.001546 0.000013 18 -2711.34950392 -0.0002054398 0.000121 0.000491 0.000413 0.000004 19 -2711.34950183 0.0000020915 0.000236 0.000326 0.000265 0.000002 20 -2711.34950495 -0.0000031220 0.000033 0.000130 0.000066 0.000001 21 -2711.34950476 0.0000001921 0.000045 0.000062 0.000036 0.000001 22 -2711.34950485 -0.0000000854 0.000011 0.000042 0.000022 0.000000 23 -2711.34950477 0.0000000757 0.000006 0.000030 0.000015 0.000000 24 -2711.34950476 0.0000000073 0.000003 0.000032 0.000015 0.000000 25 -2711.34950475 0.0000000141 0.000004 0.000008 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 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) ... 371336 ( 0.0 sec) # of grid points (after weights+screening) ... 308150 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 308150 Total number of batches ... 4855 Average number of points per batch ... 63 Average number of grid points per atom ... 3804 Average number of shells per batch ... 214.54 (64.82%) Average number of basis functions per batch ... 449.44 (64.85%) Average number of large shells per batch ... 139.06 (64.82%) Average number of large basis fcns per batch ... 295.17 (65.68%) Maximum spatial batch extension ... 4.31, 3.98, 3.55 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 2.8 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.001567702 Integrated number of electrons ... 276.000566890 Previous integrated no of electrons ... 275.989514035 Old exchange energy = -29.458842956 Eh New exchange energy = -29.458810047 Eh Exchange energy change after final integration = 0.000032909 Eh Total energy after final integration = -2711.351039577 Eh Final COS-X integration done in = 20.033 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2711.35103958 Eh -73779.61267 eV Components: Nuclear Repulsion : 5007.49089845 Eh 136260.75471 eV Electronic Energy : -7718.84193803 Eh -210040.36738 eV One Electron Energy: -13629.88021821 Eh -370887.89631 eV Two Electron Energy: 5911.03828018 Eh 160847.52893 eV CPCM Dielectric : -0.20060960 Eh -5.45886 eV Virial components: Potential Energy : -5409.86256260 Eh -147209.84433 eV Kinetic Energy : 2698.51152302 Eh 73430.23166 eV Virial Ratio : 2.00475800 DFT components: N(Alpha) : 140.000283132858 electrons N(Beta) : 136.000283756659 electrons N(Total) : 276.000566889517 electrons E(X) : -220.944331287929 Eh E(C) : -11.268910421173 Eh E(XC) : -232.213241709102 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03409103 Charge-correction : 0.00583995 Eh 0.15891 eV Free-energy (cav+disp) : 0.00708024 Eh 0.19266 eV Corrected G(solv) : -2711.33811939 Eh -73779.26109 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4909e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5425e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.8710e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2923e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (003_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (003_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (003_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 : 6.049293 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.049293 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.452587 -6951.2183 1 1.0000 -29.950651 -814.9987 2 1.0000 -25.852394 -703.4794 3 1.0000 -25.851612 -703.4581 4 1.0000 -25.851556 -703.4566 5 1.0000 -18.944855 -515.5157 6 1.0000 -14.226392 -387.1198 7 1.0000 -14.221195 -386.9784 8 1.0000 -14.220241 -386.9524 9 1.0000 -14.220110 -386.9489 10 1.0000 -14.220029 -386.9467 11 1.0000 -14.219953 -386.9446 12 1.0000 -14.218154 -386.8956 13 1.0000 -14.179994 -385.8573 14 1.0000 -14.179605 -385.8467 15 1.0000 -14.178708 -385.8223 16 1.0000 -10.172342 -276.8035 17 1.0000 -10.171818 -276.7892 18 1.0000 -10.171730 -276.7869 19 1.0000 -10.088638 -274.5258 20 1.0000 -10.088427 -274.5200 21 1.0000 -10.088108 -274.5114 22 1.0000 -10.085595 -274.4430 23 1.0000 -10.085374 -274.4370 24 1.0000 -10.084459 -274.4121 25 1.0000 -10.077796 -274.2308 26 1.0000 -10.077754 -274.2296 27 1.0000 -10.077524 -274.2234 28 1.0000 -10.076189 -274.1870 29 1.0000 -10.075561 -274.1699 30 1.0000 -10.075468 -274.1674 31 1.0000 -10.075250 -274.1615 32 1.0000 -10.075056 -274.1562 33 1.0000 -10.075012 -274.1550 34 1.0000 -10.073355 -274.1099 35 1.0000 -10.072003 -274.0731 36 1.0000 -10.071257 -274.0528 37 1.0000 -3.520609 -95.8006 38 1.0000 -2.313810 -62.9620 39 1.0000 -2.313661 -62.9579 40 1.0000 -2.308041 -62.8050 41 1.0000 -0.993853 -27.0441 42 1.0000 -0.992573 -27.0093 43 1.0000 -0.991935 -26.9919 44 1.0000 -0.952946 -25.9310 45 1.0000 -0.911459 -24.8021 46 1.0000 -0.911106 -24.7925 47 1.0000 -0.909720 -24.7547 48 1.0000 -0.887956 -24.1625 49 1.0000 -0.887634 -24.1537 50 1.0000 -0.887306 -24.1448 51 1.0000 -0.878326 -23.9005 52 1.0000 -0.763524 -20.7766 53 1.0000 -0.762983 -20.7618 54 1.0000 -0.731693 -19.9104 55 1.0000 -0.715786 -19.4775 56 1.0000 -0.715274 -19.4636 57 1.0000 -0.710664 -19.3381 58 1.0000 -0.701066 -19.0770 59 1.0000 -0.700463 -19.0606 60 1.0000 -0.698522 -19.0077 61 1.0000 -0.692918 -18.8553 62 1.0000 -0.692346 -18.8397 63 1.0000 -0.670042 -18.2328 64 1.0000 -0.645512 -17.5653 65 1.0000 -0.644897 -17.5485 66 1.0000 -0.641809 -17.4645 67 1.0000 -0.614530 -16.7222 68 1.0000 -0.614101 -16.7105 69 1.0000 -0.584991 -15.9184 70 1.0000 -0.544607 -14.8195 71 1.0000 -0.544382 -14.8134 72 1.0000 -0.541334 -14.7304 73 1.0000 -0.527609 -14.3570 74 1.0000 -0.525375 -14.2962 75 1.0000 -0.525079 -14.2881 76 1.0000 -0.521340 -14.1864 77 1.0000 -0.520944 -14.1756 78 1.0000 -0.504638 -13.7319 79 1.0000 -0.498073 -13.5533 80 1.0000 -0.497909 -13.5488 81 1.0000 -0.491017 -13.3613 82 1.0000 -0.480551 -13.0765 83 1.0000 -0.480484 -13.0746 84 1.0000 -0.473435 -12.8828 85 1.0000 -0.458523 -12.4770 86 1.0000 -0.457972 -12.4620 87 1.0000 -0.455990 -12.4081 88 1.0000 -0.452856 -12.3228 89 1.0000 -0.452622 -12.3165 90 1.0000 -0.448970 -12.2171 91 1.0000 -0.444451 -12.0941 92 1.0000 -0.443761 -12.0754 93 1.0000 -0.440937 -11.9985 94 1.0000 -0.434528 -11.8241 95 1.0000 -0.430388 -11.7115 96 1.0000 -0.429952 -11.6996 97 1.0000 -0.407529 -11.0894 98 1.0000 -0.407109 -11.0780 99 1.0000 -0.404890 -11.0176 100 1.0000 -0.403265 -10.9734 101 1.0000 -0.402639 -10.9564 102 1.0000 -0.401049 -10.9131 103 1.0000 -0.397193 -10.8082 104 1.0000 -0.396787 -10.7971 105 1.0000 -0.393833 -10.7167 106 1.0000 -0.393454 -10.7064 107 1.0000 -0.392970 -10.6933 108 1.0000 -0.390054 -10.6139 109 1.0000 -0.389784 -10.6066 110 1.0000 -0.385990 -10.5033 111 1.0000 -0.383928 -10.4472 112 1.0000 -0.383049 -10.4233 113 1.0000 -0.381215 -10.3734 114 1.0000 -0.378180 -10.2908 115 1.0000 -0.377607 -10.2752 116 1.0000 -0.377368 -10.2687 117 1.0000 -0.373104 -10.1527 118 1.0000 -0.372712 -10.1420 119 1.0000 -0.372220 -10.1286 120 1.0000 -0.366679 -9.9778 121 1.0000 -0.365963 -9.9584 122 1.0000 -0.364736 -9.9250 123 1.0000 -0.358766 -9.7625 124 1.0000 -0.350271 -9.5314 125 1.0000 -0.349764 -9.5176 126 1.0000 -0.325380 -8.8540 127 1.0000 -0.325017 -8.8442 128 1.0000 -0.313941 -8.5428 129 1.0000 -0.289852 -7.8873 130 1.0000 -0.289070 -7.8660 131 1.0000 -0.285135 -7.7589 132 1.0000 -0.254236 -6.9181 133 1.0000 -0.253718 -6.9040 134 1.0000 -0.245524 -6.6811 135 1.0000 -0.240109 -6.5337 136 1.0000 -0.237302 -6.4573 137 1.0000 -0.236696 -6.4408 138 1.0000 -0.226863 -6.1732 139 1.0000 -0.225759 -6.1432 140 0.0000 -0.115845 -3.1523 141 0.0000 -0.025202 -0.6858 142 0.0000 -0.025028 -0.6810 143 0.0000 -0.022061 -0.6003 144 0.0000 0.017068 0.4644 145 0.0000 0.028561 0.7772 146 0.0000 0.028596 0.7781 147 0.0000 0.041263 1.1228 148 0.0000 0.049492 1.3467 149 0.0000 0.049779 1.3546 150 0.0000 0.057673 1.5694 151 0.0000 0.061701 1.6790 152 0.0000 0.062748 1.7075 153 0.0000 0.068147 1.8544 154 0.0000 0.078048 2.1238 155 0.0000 0.078781 2.1438 156 0.0000 0.085655 2.3308 157 0.0000 0.086367 2.3502 158 0.0000 0.086954 2.3661 159 0.0000 0.088189 2.3997 160 0.0000 0.091832 2.4989 161 0.0000 0.094387 2.5684 162 0.0000 0.095290 2.5930 163 0.0000 0.096200 2.6177 164 0.0000 0.102057 2.7771 165 0.0000 0.104571 2.8455 166 0.0000 0.105830 2.8798 167 0.0000 0.106321 2.8932 168 0.0000 0.106788 2.9058 169 0.0000 0.110480 3.0063 170 0.0000 0.111555 3.0356 171 0.0000 0.115599 3.1456 172 0.0000 0.116343 3.1658 173 0.0000 0.116751 3.1770 174 0.0000 0.120519 3.2795 175 0.0000 0.125873 3.4252 176 0.0000 0.126267 3.4359 177 0.0000 0.128118 3.4863 178 0.0000 0.130681 3.5560 179 0.0000 0.130991 3.5645 180 0.0000 0.131842 3.5876 181 0.0000 0.137635 3.7452 182 0.0000 0.138369 3.7652 183 0.0000 0.143168 3.8958 184 0.0000 0.143969 3.9176 185 0.0000 0.146731 3.9928 186 0.0000 0.147737 4.0201 187 0.0000 0.155831 4.2404 188 0.0000 0.157346 4.2816 189 0.0000 0.157909 4.2969 190 0.0000 0.164311 4.4711 191 0.0000 0.165222 4.4959 192 0.0000 0.166090 4.5195 193 0.0000 0.170757 4.6465 194 0.0000 0.171567 4.6686 195 0.0000 0.177493 4.8298 196 0.0000 0.178673 4.8619 197 0.0000 0.179155 4.8751 198 0.0000 0.186022 5.0619 199 0.0000 0.188683 5.1343 200 0.0000 0.190420 5.1816 201 0.0000 0.194811 5.3011 202 0.0000 0.196903 5.3580 203 0.0000 0.198539 5.4025 204 0.0000 0.201554 5.4845 205 0.0000 0.205146 5.5823 206 0.0000 0.206228 5.6117 207 0.0000 0.210881 5.7384 208 0.0000 0.221879 6.0376 209 0.0000 0.225078 6.1247 210 0.0000 0.233813 6.3624 211 0.0000 0.238811 6.4984 212 0.0000 0.250024 6.8035 213 0.0000 0.251663 6.8481 214 0.0000 0.262292 7.1373 215 0.0000 0.264125 7.1872 216 0.0000 0.281942 7.6720 217 0.0000 0.298627 8.1261 218 0.0000 0.299879 8.1601 219 0.0000 0.303992 8.2720 220 0.0000 0.311423 8.4742 221 0.0000 0.316231 8.6051 222 0.0000 0.320829 8.7302 223 0.0000 0.323079 8.7914 224 0.0000 0.339783 9.2460 225 0.0000 0.341204 9.2846 226 0.0000 0.358352 9.7512 227 0.0000 0.361112 9.8264 228 0.0000 0.361957 9.8493 229 0.0000 0.375128 10.2078 230 0.0000 0.381247 10.3743 231 0.0000 0.384728 10.4690 232 0.0000 0.385365 10.4863 233 0.0000 0.395331 10.7575 234 0.0000 0.396515 10.7897 235 0.0000 0.406409 11.0590 236 0.0000 0.407846 11.0981 237 0.0000 0.410078 11.1588 238 0.0000 0.414630 11.2827 239 0.0000 0.415948 11.3185 240 0.0000 0.425457 11.5773 241 0.0000 0.427173 11.6240 242 0.0000 0.427869 11.6429 243 0.0000 0.437681 11.9099 244 0.0000 0.439508 11.9596 245 0.0000 0.442389 12.0380 246 0.0000 0.449293 12.2259 247 0.0000 0.458685 12.4815 248 0.0000 0.460657 12.5351 249 0.0000 0.462885 12.5958 250 0.0000 0.474150 12.9023 251 0.0000 0.475470 12.9382 252 0.0000 0.479224 13.0404 253 0.0000 0.486023 13.2254 254 0.0000 0.489009 13.3066 255 0.0000 0.492742 13.4082 256 0.0000 0.497612 13.5407 257 0.0000 0.498571 13.5668 258 0.0000 0.503964 13.7135 259 0.0000 0.514766 14.0075 260 0.0000 0.517075 14.0703 261 0.0000 0.524147 14.2628 262 0.0000 0.533875 14.5275 263 0.0000 0.534921 14.5559 264 0.0000 0.536717 14.6048 265 0.0000 0.540152 14.6983 266 0.0000 0.540983 14.7209 267 0.0000 0.542702 14.7677 268 0.0000 0.552074 15.0227 269 0.0000 0.553428 15.0595 270 0.0000 0.554468 15.0878 271 0.0000 0.562288 15.3006 272 0.0000 0.565271 15.3818 273 0.0000 0.567665 15.4470 274 0.0000 0.586998 15.9730 275 0.0000 0.588253 16.0072 276 0.0000 0.589462 16.0401 277 0.0000 0.591322 16.0907 278 0.0000 0.598728 16.2922 279 0.0000 0.600789 16.3483 280 0.0000 0.608175 16.5493 281 0.0000 0.609055 16.5732 282 0.0000 0.612088 16.6558 283 0.0000 0.614119 16.7110 284 0.0000 0.615361 16.7448 285 0.0000 0.620282 16.8787 286 0.0000 0.623243 16.9593 287 0.0000 0.627317 17.0702 288 0.0000 0.627938 17.0870 289 0.0000 0.630036 17.1442 290 0.0000 0.631155 17.1746 291 0.0000 0.632602 17.2140 292 0.0000 0.635693 17.2981 293 0.0000 0.638743 17.3811 294 0.0000 0.640572 17.4308 295 0.0000 0.643251 17.5038 296 0.0000 0.645753 17.5718 297 0.0000 0.647111 17.6088 298 0.0000 0.650328 17.6963 299 0.0000 0.653237 17.7755 300 0.0000 0.654705 17.8154 301 0.0000 0.655965 17.8497 302 0.0000 0.659904 17.9569 303 0.0000 0.660709 17.9788 304 0.0000 0.663455 18.0535 305 0.0000 0.664693 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0.223424 6.0797 209 0.0000 0.226496 6.1633 210 0.0000 0.234469 6.3802 211 0.0000 0.241335 6.5671 212 0.0000 0.252405 6.8683 213 0.0000 0.254239 6.9182 214 0.0000 0.265431 7.2227 215 0.0000 0.267398 7.2763 216 0.0000 0.284164 7.7325 217 0.0000 0.301503 8.2043 218 0.0000 0.302575 8.2335 219 0.0000 0.307366 8.3639 220 0.0000 0.314660 8.5623 221 0.0000 0.320634 8.7249 222 0.0000 0.323970 8.8157 223 0.0000 0.325342 8.8530 224 0.0000 0.343091 9.3360 225 0.0000 0.344732 9.3806 226 0.0000 0.360135 9.7998 227 0.0000 0.363301 9.8859 228 0.0000 0.365360 9.9420 229 0.0000 0.378208 10.2916 230 0.0000 0.383701 10.4410 231 0.0000 0.386633 10.5208 232 0.0000 0.387564 10.5461 233 0.0000 0.396194 10.7810 234 0.0000 0.397388 10.8135 235 0.0000 0.408040 11.1033 236 0.0000 0.409175 11.1342 237 0.0000 0.412369 11.2211 238 0.0000 0.416411 11.3311 239 0.0000 0.417605 11.3636 240 0.0000 0.426596 11.6083 241 0.0000 0.428137 11.6502 242 0.0000 0.428901 11.6710 243 0.0000 0.439068 11.9477 244 0.0000 0.441172 12.0049 245 0.0000 0.443901 12.0792 246 0.0000 0.450031 12.2460 247 0.0000 0.459468 12.5028 248 0.0000 0.461301 12.5526 249 0.0000 0.463672 12.6171 250 0.0000 0.475901 12.9499 251 0.0000 0.477688 12.9985 252 0.0000 0.483187 13.1482 253 0.0000 0.487049 13.2533 254 0.0000 0.491358 13.3705 255 0.0000 0.495320 13.4783 256 0.0000 0.504433 13.7263 257 0.0000 0.504797 13.7362 258 0.0000 0.505947 13.7675 259 0.0000 0.515326 14.0227 260 0.0000 0.517540 14.0830 261 0.0000 0.526135 14.3169 262 0.0000 0.535199 14.5635 263 0.0000 0.536120 14.5886 264 0.0000 0.538134 14.6434 265 0.0000 0.541731 14.7413 266 0.0000 0.542621 14.7655 267 0.0000 0.544217 14.8089 268 0.0000 0.554145 15.0790 269 0.0000 0.554856 15.0984 270 0.0000 0.557127 15.1602 271 0.0000 0.562584 15.3087 272 0.0000 0.567237 15.4353 273 0.0000 0.569589 15.4993 274 0.0000 0.587787 15.9945 275 0.0000 0.589243 16.0341 276 0.0000 0.590407 16.0658 277 0.0000 0.593652 16.1541 278 0.0000 0.599776 16.3207 279 0.0000 0.601828 16.3766 280 0.0000 0.608555 16.5596 281 0.0000 0.609606 16.5882 282 0.0000 0.612652 16.6711 283 0.0000 0.615708 16.7543 284 0.0000 0.616635 16.7795 285 0.0000 0.620667 16.8892 286 0.0000 0.623998 16.9799 287 0.0000 0.628793 17.1103 288 0.0000 0.629471 17.1288 289 0.0000 0.630833 17.1658 290 0.0000 0.632124 17.2010 291 0.0000 0.634080 17.2542 292 0.0000 0.637001 17.3337 293 0.0000 0.639691 17.4069 294 0.0000 0.641525 17.4568 295 0.0000 0.643995 17.5240 296 0.0000 0.647066 17.6076 297 0.0000 0.648370 17.6430 298 0.0000 0.651610 17.7312 299 0.0000 0.653733 17.7890 300 0.0000 0.656532 17.8651 301 0.0000 0.657556 17.8930 302 0.0000 0.661402 17.9977 303 0.0000 0.662269 18.0212 304 0.0000 0.664432 18.0801 305 0.0000 0.666332 18.1318 306 0.0000 0.667048 18.1513 307 0.0000 0.668167 18.1817 308 0.0000 0.670533 18.2461 309 0.0000 0.671724 18.2785 310 0.0000 0.673662 18.3313 311 0.0000 0.678250 18.4561 312 0.0000 0.680032 18.5046 313 0.0000 0.681390 18.5416 314 0.0000 0.682189 18.5633 315 0.0000 0.683562 18.6007 316 0.0000 0.688797 18.7431 317 0.0000 0.690677 18.7943 318 0.0000 0.691615 18.8198 319 0.0000 0.692803 18.8521 320 0.0000 0.695466 18.9246 321 0.0000 0.696284 18.9469 322 0.0000 0.697715 18.9858 323 0.0000 0.705270 19.1914 324 0.0000 0.706249 19.2180 325 0.0000 0.711020 19.3478 326 0.0000 0.711390 19.3579 327 0.0000 0.714005 19.4291 328 0.0000 0.718912 19.5626 329 0.0000 0.719634 19.5822 330 0.0000 0.724510 19.7149 331 0.0000 0.727189 19.7878 332 0.0000 0.731047 19.8928 333 0.0000 0.733919 19.9709 334 0.0000 0.747716 20.3464 335 0.0000 0.748584 20.3700 336 0.0000 0.751363 20.4456 337 0.0000 0.755492 20.5580 338 0.0000 0.762196 20.7404 339 0.0000 0.765821 20.8391 340 0.0000 0.769585 20.9415 341 0.0000 0.777438 21.1552 342 0.0000 0.779581 21.2135 343 0.0000 0.790711 21.5163 344 0.0000 0.797569 21.7030 345 0.0000 0.798922 21.7398 346 0.0000 0.802342 21.8328 347 0.0000 0.820369 22.3234 348 0.0000 0.828492 22.5444 349 0.0000 0.832468 22.6526 350 0.0000 0.835033 22.7224 351 0.0000 0.837918 22.8009 352 0.0000 0.849865 23.1260 353 0.0000 0.859171 23.3792 354 0.0000 0.863057 23.4850 355 0.0000 0.865912 23.5627 356 0.0000 0.872466 23.7410 357 0.0000 0.876384 23.8476 358 0.0000 0.885684 24.1007 359 0.0000 0.891410 24.2565 360 0.0000 0.895353 24.3638 361 0.0000 0.906263 24.6607 362 0.0000 0.920143 25.0384 363 0.0000 0.931642 25.3513 364 0.0000 0.933471 25.4010 365 0.0000 0.935452 25.4550 366 0.0000 0.951523 25.8923 367 0.0000 0.955472 25.9997 368 0.0000 0.961697 26.1691 369 0.0000 0.966347 26.2956 370 0.0000 0.968951 26.3665 371 0.0000 0.977181 26.5904 372 0.0000 0.987277 26.8652 373 0.0000 0.991360 26.9763 374 0.0000 1.001295 27.2466 375 0.0000 1.018790 27.7227 376 0.0000 1.022887 27.8342 377 0.0000 1.033427 28.1210 378 0.0000 1.036335 28.2001 379 0.0000 1.043946 28.4072 380 0.0000 1.045857 28.4592 381 0.0000 1.050041 28.5731 382 0.0000 1.055789 28.7295 383 0.0000 1.076588 29.2955 384 0.0000 1.079979 29.3877 385 0.0000 1.093762 29.7628 386 0.0000 1.099739 29.9254 387 0.0000 1.103286 30.0219 388 0.0000 1.106756 30.1164 389 0.0000 1.111005 30.2320 390 0.0000 1.147345 31.2208 391 0.0000 1.154240 31.4085 392 0.0000 1.157288 31.4914 393 0.0000 1.164993 31.7011 394 0.0000 1.167686 31.7744 395 0.0000 1.170655 31.8551 396 0.0000 1.177075 32.0298 397 0.0000 1.187942 32.3256 398 0.0000 1.198410 32.6104 399 0.0000 1.202779 32.7293 400 0.0000 1.223379 33.2898 401 0.0000 1.227266 33.3956 402 0.0000 1.235388 33.6166 403 0.0000 1.248683 33.9784 404 0.0000 1.269312 34.5397 405 0.0000 1.275210 34.7002 406 0.0000 1.279494 34.8168 407 0.0000 1.299055 35.3491 408 0.0000 1.300261 35.3819 409 0.0000 1.305937 35.5364 410 0.0000 1.315421 35.7944 411 0.0000 1.331851 36.2415 412 0.0000 1.335797 36.3489 413 0.0000 1.338025 36.4095 414 0.0000 1.377418 37.4814 415 0.0000 1.386654 37.7328 416 0.0000 1.392117 37.8814 417 0.0000 1.395797 37.9816 418 0.0000 1.406976 38.2858 419 0.0000 1.424825 38.7715 420 0.0000 1.427804 38.8525 421 0.0000 1.436770 39.0965 422 0.0000 1.466102 39.8947 423 0.0000 1.469891 39.9978 424 0.0000 1.479486 40.2589 425 0.0000 1.485284 40.4166 426 0.0000 1.489312 40.5262 427 0.0000 1.505952 40.9790 428 0.0000 1.514651 41.2157 429 0.0000 1.519321 41.3428 430 0.0000 1.529734 41.6262 431 0.0000 1.541255 41.9397 432 0.0000 1.546892 42.0931 433 0.0000 1.553942 42.2849 434 0.0000 1.581885 43.0453 435 0.0000 1.583348 43.0851 436 0.0000 1.608350 43.7654 437 0.0000 1.620546 44.0973 438 0.0000 1.624901 44.2158 439 0.0000 1.652623 44.9702 440 0.0000 1.661196 45.2034 441 0.0000 1.662914 45.2502 442 0.0000 1.677763 45.6542 443 0.0000 1.725311 46.9481 444 0.0000 1.728671 47.0395 445 0.0000 1.741116 47.3782 446 0.0000 1.744188 47.4618 447 0.0000 1.745754 47.5044 448 0.0000 1.762753 47.9669 449 0.0000 1.764502 48.0146 450 0.0000 1.768074 48.1117 451 0.0000 1.775311 48.3087 452 0.0000 1.786890 48.6238 453 0.0000 1.791326 48.7444 454 0.0000 1.806179 49.1486 455 0.0000 1.813046 49.3355 456 0.0000 1.822799 49.6009 457 0.0000 1.839406 50.0528 458 0.0000 1.841975 50.1227 459 0.0000 1.844976 50.2044 460 0.0000 1.876419 51.0600 461 0.0000 1.877710 51.0951 462 0.0000 1.880795 51.1790 463 0.0000 1.889111 51.4053 464 0.0000 1.891345 51.4661 465 0.0000 1.893315 51.5197 466 0.0000 1.903683 51.8019 467 0.0000 1.904377 51.8207 468 0.0000 1.913247 52.0621 469 0.0000 1.914778 52.1037 470 0.0000 1.915462 52.1224 471 0.0000 1.925021 52.3825 472 0.0000 1.944756 52.9195 473 0.0000 1.945778 52.9473 474 0.0000 1.947436 52.9924 475 0.0000 1.948801 53.0296 476 0.0000 1.956975 53.2520 477 0.0000 1.958319 53.2886 478 0.0000 1.975135 53.7461 479 0.0000 1.976440 53.7817 480 0.0000 1.985601 54.0310 481 0.0000 1.986123 54.0451 482 0.0000 1.999957 54.4216 483 0.0000 2.000485 54.4360 484 0.0000 2.010488 54.7082 485 0.0000 2.011518 54.7362 486 0.0000 2.013464 54.7891 487 0.0000 2.014637 54.8211 488 0.0000 2.017002 54.8854 489 0.0000 2.027009 55.1577 490 0.0000 2.042297 55.5737 491 0.0000 2.042645 55.5832 492 0.0000 2.045302 55.6555 493 0.0000 2.056340 55.9559 494 0.0000 2.062763 56.1306 495 0.0000 2.067439 56.2579 496 0.0000 2.077008 56.5183 497 0.0000 2.079289 56.5803 498 0.0000 2.084904 56.7331 499 0.0000 2.089515 56.8586 500 0.0000 2.089775 56.8657 501 0.0000 2.091074 56.9010 502 0.0000 2.093511 56.9673 503 0.0000 2.094128 56.9841 504 0.0000 2.095172 57.0125 505 0.0000 2.096228 57.0413 506 0.0000 2.104329 57.2617 507 0.0000 2.107204 57.3399 508 0.0000 2.109149 57.3929 509 0.0000 2.110335 57.4251 510 0.0000 2.110553 57.4311 511 0.0000 2.123555 57.7849 512 0.0000 2.127150 57.8827 513 0.0000 2.130023 57.9609 514 0.0000 2.132254 58.0216 515 0.0000 2.136562 58.1388 516 0.0000 2.138675 58.1963 517 0.0000 2.140716 58.2518 518 0.0000 2.162734 58.8510 519 0.0000 2.172385 59.1136 520 0.0000 2.177581 59.2550 521 0.0000 2.182447 59.3874 522 0.0000 2.189252 59.5726 523 0.0000 2.191325 59.6290 524 0.0000 2.246542 61.1315 525 0.0000 2.249135 61.2021 526 0.0000 2.250286 61.2334 527 0.0000 2.266378 61.6713 528 0.0000 2.267153 61.6924 529 0.0000 2.271069 61.7989 530 0.0000 2.294113 62.4260 531 0.0000 2.295643 62.4676 532 0.0000 2.308047 62.8051 533 0.0000 2.309384 62.8415 534 0.0000 2.312096 62.9153 535 0.0000 2.331179 63.4346 536 0.0000 2.353875 64.0522 537 0.0000 2.357242 64.1438 538 0.0000 2.362650 64.2910 539 0.0000 2.375051 64.6284 540 0.0000 2.389694 65.0269 541 0.0000 2.390954 65.0612 542 0.0000 2.420233 65.8579 543 0.0000 2.423465 65.9458 544 0.0000 2.471049 67.2407 545 0.0000 2.471552 67.2543 546 0.0000 2.472716 67.2860 547 0.0000 2.487951 67.7006 548 0.0000 2.500622 68.0454 549 0.0000 2.503789 68.1316 550 0.0000 2.515361 68.4465 551 0.0000 2.528933 68.8158 552 0.0000 2.530841 68.8677 553 0.0000 2.532361 68.9090 554 0.0000 2.541215 69.1500 555 0.0000 2.542833 69.1940 556 0.0000 2.545744 69.2732 557 0.0000 2.565439 69.8092 558 0.0000 2.567949 69.8775 559 0.0000 2.606639 70.9303 560 0.0000 2.609495 71.0080 561 0.0000 2.624325 71.4115 562 0.0000 2.629254 71.5456 563 0.0000 2.655503 72.2599 564 0.0000 2.658325 72.3367 565 0.0000 2.676952 72.8436 566 0.0000 2.697221 73.3951 567 0.0000 2.706119 73.6372 568 0.0000 2.709757 73.7362 569 0.0000 2.716200 73.9116 570 0.0000 2.719521 74.0019 571 0.0000 2.759377 75.0865 572 0.0000 2.774219 75.4903 573 0.0000 2.776216 75.5447 574 0.0000 2.778311 75.6017 575 0.0000 2.782652 75.7198 576 0.0000 2.783272 75.7367 577 0.0000 2.786177 75.8157 578 0.0000 2.840634 77.2976 579 0.0000 2.847437 77.4827 580 0.0000 2.876216 78.2658 581 0.0000 2.957420 80.4755 582 0.0000 2.958836 80.5140 583 0.0000 2.959472 80.5313 584 0.0000 2.965062 80.6834 585 0.0000 2.968251 80.7702 586 0.0000 2.989161 81.3392 587 0.0000 2.990744 81.3823 588 0.0000 2.999082 81.6092 589 0.0000 3.023043 82.2612 590 0.0000 3.025880 82.3384 591 0.0000 3.070938 83.5645 592 0.0000 3.121717 84.9462 593 0.0000 3.125316 85.0442 594 0.0000 3.126892 85.0870 595 0.0000 3.143898 85.5498 596 0.0000 3.197925 87.0200 597 0.0000 3.201018 87.1041 598 0.0000 3.234397 88.0124 599 0.0000 3.242012 88.2196 600 0.0000 3.243931 88.2719 601 0.0000 3.259088 88.6843 602 0.0000 3.267914 88.9245 603 0.0000 3.271635 89.0257 604 0.0000 3.375316 91.8470 605 0.0000 3.659954 99.5924 606 0.0000 3.716597 101.1337 607 0.0000 3.723518 101.3221 608 0.0000 3.785085 102.9974 609 0.0000 3.804331 103.5211 610 0.0000 3.813267 103.7643 611 0.0000 3.965130 107.8967 612 0.0000 4.031671 109.7074 613 0.0000 4.037638 109.8697 614 0.0000 4.051634 110.2506 615 0.0000 4.097183 111.4900 616 0.0000 4.099283 111.5472 617 0.0000 4.108546 111.7992 618 0.0000 4.133992 112.4916 619 0.0000 4.138207 112.6063 620 0.0000 4.142632 112.7268 621 0.0000 4.170787 113.4929 622 0.0000 4.173605 113.5696 623 0.0000 4.181821 113.7931 624 0.0000 4.248282 115.6016 625 0.0000 4.256325 115.8205 626 0.0000 4.258116 115.8692 627 0.0000 4.281108 116.4949 628 0.0000 4.299478 116.9947 629 0.0000 4.300470 117.0217 630 0.0000 4.360098 118.6443 631 0.0000 4.361687 118.6875 632 0.0000 4.370965 118.9400 633 0.0000 4.526514 123.1727 634 0.0000 4.529232 123.2467 635 0.0000 4.534369 123.3865 636 0.0000 4.633074 126.0724 637 0.0000 4.658968 126.7770 638 0.0000 4.687377 127.5500 639 0.0000 4.692992 127.7028 640 0.0000 4.715362 128.3115 641 0.0000 4.715756 128.3222 642 0.0000 4.758999 129.4989 643 0.0000 4.770338 129.8075 644 0.0000 4.773733 129.8999 645 0.0000 4.776186 129.9666 646 0.0000 4.814047 130.9969 647 0.0000 4.817438 131.0891 648 0.0000 4.963981 135.0768 649 0.0000 4.976938 135.4294 650 0.0000 4.980068 135.5145 651 0.0000 5.037027 137.0645 652 0.0000 5.040806 137.1673 653 0.0000 5.094121 138.6181 654 0.0000 5.121973 139.3760 655 0.0000 5.129391 139.5778 656 0.0000 5.132347 139.6583 657 0.0000 5.135139 139.7342 658 0.0000 5.170293 140.6908 659 0.0000 5.208555 141.7320 660 0.0000 5.212039 141.8268 661 0.0000 5.225236 142.1859 662 0.0000 5.229725 142.3081 663 0.0000 5.269235 143.3832 664 0.0000 5.330159 145.0410 665 0.0000 5.333676 145.1367 666 0.0000 5.849454 159.1717 667 0.0000 6.371986 173.3905 668 0.0000 6.376610 173.5164 669 0.0000 6.577174 178.9740 670 0.0000 6.581600 179.0944 671 0.0000 7.001532 190.5214 672 0.0000 8.457112 230.1297 673 0.0000 8.462947 230.2885 674 0.0000 8.463951 230.3158 675 0.0000 8.480176 230.7573 676 0.0000 8.501551 231.3390 677 0.0000 8.503844 231.4014 678 0.0000 8.597030 233.9371 679 0.0000 8.600177 234.0227 680 0.0000 8.765202 238.5133 681 0.0000 9.253933 251.8123 682 0.0000 9.257019 251.8963 683 0.0000 9.258024 251.9236 684 0.0000 9.482008 258.0186 685 0.0000 9.485991 258.1269 686 0.0000 9.547274 259.7945 687 0.0000 9.803944 266.7789 688 0.0000 32.010232 871.0427 689 0.0000 32.030749 871.6010 690 0.0000 32.032613 871.6517 691 0.0000 32.177259 875.5877 692 0.0000 43.835667 1192.8292 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.647703 2.996559 1 O : -0.426253 0.664449 2 N : -0.763166 0.084211 3 N : -0.766739 0.084729 4 N : -0.739466 0.086775 5 N : -0.911843 -0.052769 6 C : 0.162518 0.004154 7 H : 0.123989 -0.002749 8 H : 0.131155 0.000053 9 C : 0.091709 -0.004200 10 H : 0.124687 0.002425 11 H : 0.131805 0.002660 12 C : 0.453438 0.005040 13 N : -0.307361 0.015146 14 C : -0.232279 -0.001032 15 H : 0.187294 0.000043 16 H : 0.142298 0.000733 17 H : 0.156096 0.000949 18 C : -0.203404 0.000254 19 H : 0.160475 0.000022 20 H : 0.142738 0.000819 21 H : 0.153109 0.000625 22 N : -0.289931 0.015897 23 C : -0.202475 0.000118 24 H : 0.162742 -0.000024 25 H : 0.143517 0.000637 26 H : 0.148759 0.001115 27 C : -0.225002 0.000119 28 H : 0.204792 0.000551 29 H : 0.163385 0.001300 30 H : 0.140501 -0.000296 31 C : 0.161788 0.004100 32 H : 0.125080 -0.002743 33 H : 0.125862 0.000034 34 C : 0.090136 -0.004327 35 H : 0.125762 0.002523 36 H : 0.136635 0.002594 37 C : 0.445921 0.004731 38 N : -0.302492 0.015446 39 C : -0.226638 -0.001058 40 H : 0.178416 0.000068 41 H : 0.144760 0.000788 42 H : 0.156008 0.000979 43 C : -0.208773 0.000251 44 H : 0.164343 0.000027 45 H : 0.142552 0.000824 46 H : 0.154618 0.000614 47 N : -0.286798 0.016734 48 C : -0.202566 0.000074 49 H : 0.161609 -0.000015 50 H : 0.141923 0.000640 51 H : 0.150759 0.001178 52 C : -0.236121 -0.000268 53 H : 0.208361 0.000560 54 H : 0.166308 0.001515 55 H : 0.143304 -0.000279 56 C : 0.167245 0.004226 57 H : 0.125494 -0.002648 58 H : 0.125304 0.000021 59 C : 0.077454 -0.004044 60 H : 0.129607 0.002614 61 H : 0.134464 0.002451 62 C : 0.436357 0.004269 63 N : -0.302118 0.017135 64 C : -0.224695 -0.001183 65 H : 0.175114 0.000066 66 H : 0.145131 0.000789 67 H : 0.153692 0.001094 68 C : -0.203828 0.000113 69 H : 0.159547 0.000051 70 H : 0.141704 0.000949 71 H : 0.152044 0.000646 72 N : -0.290370 0.016592 73 C : -0.205996 0.000044 74 H : 0.165807 -0.000044 75 H : 0.141752 0.000623 76 H : 0.149543 0.001187 77 C : -0.223702 0.000117 78 H : 0.204233 0.000503 79 H : 0.160807 0.001302 80 H : 0.139862 -0.000174 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.627913 s : 6.627913 pz : 4.093918 p : 12.447871 px : 4.174243 py : 4.179710 dz2 : 0.999518 d : 6.261122 dxz : 1.414696 dyz : 1.413014 dx2y2 : 1.222076 dxy : 1.211818 f0 : 0.004957 f : 0.015234 f+1 : 0.003476 f-1 : 0.003445 f+2 : 0.000276 f-2 : 0.000276 f+3 : 0.001686 f-3 : 0.001118 g0 : 0.000062 g : 0.000157 g+1 : 0.000036 g-1 : 0.000036 g+2 : 0.000003 g-2 : 0.000002 g+3 : 0.000002 g-3 : 0.000000 g+4 : 0.000008 g-4 : 0.000007 1 O s : 3.879106 s : 3.879106 pz : 1.409879 p : 4.524825 px : 1.555792 py : 1.559154 dz2 : 0.007236 d : 0.020700 dxz : 0.006197 dyz : 0.006200 dx2y2 : 0.000539 dxy : 0.000529 f0 : 0.000594 f : 0.001622 f+1 : 0.000482 f-1 : 0.000481 f+2 : 0.000029 f-2 : 0.000029 f+3 : 0.000005 f-3 : 0.000003 2 N s : 3.657639 s : 3.657639 pz : 1.159298 p : 4.049748 px : 1.318575 py : 1.571876 dz2 : 0.013262 d : 0.051975 dxz : 0.014541 dyz : 0.010462 dx2y2 : 0.006767 dxy : 0.006944 f0 : 0.000683 f : 0.003803 f+1 : 0.000744 f-1 : 0.000500 f+2 : 0.000653 f-2 : 0.000443 f+3 : 0.000347 f-3 : 0.000434 3 N s : 3.665214 s : 3.665214 pz : 1.158637 p : 4.046035 px : 1.560244 py : 1.327154 dz2 : 0.013012 d : 0.051708 dxz : 0.012653 dyz : 0.012311 dx2y2 : 0.007950 dxy : 0.005783 f0 : 0.000666 f : 0.003782 f+1 : 0.000572 f-1 : 0.000652 f+2 : 0.000517 f-2 : 0.000566 f+3 : 0.000364 f-3 : 0.000445 4 N s : 3.656137 s : 3.656137 pz : 1.153939 p : 4.028343 px : 1.453083 py : 1.421321 dz2 : 0.012647 d : 0.051202 dxz : 0.010591 dyz : 0.014337 dx2y2 : 0.005713 dxy : 0.007914 f0 : 0.000677 f : 0.003784 f+1 : 0.000534 f-1 : 0.000705 f+2 : 0.000460 f-2 : 0.000636 f+3 : 0.000347 f-3 : 0.000426 5 N s : 3.567980 s : 3.567980 pz : 1.544157 p : 4.247115 px : 1.353287 py : 1.349670 dz2 : 0.011392 d : 0.093504 dxz : 0.017730 dyz : 0.017615 dx2y2 : 0.023288 dxy : 0.023479 f0 : 0.000385 f : 0.003244 f+1 : 0.000516 f-1 : 0.000520 f+2 : 0.000292 f-2 : 0.000288 f+3 : 0.000530 f-3 : 0.000714 6 C s : 2.881117 s : 2.881117 pz : 1.037518 p : 2.906242 px : 0.988352 py : 0.880372 dz2 : 0.012760 d : 0.050123 dxz : 0.007102 dyz : 0.007504 dx2y2 : 0.008561 dxy : 0.014197 7 H s : 0.876011 s : 0.876011 8 H s : 0.868845 s : 0.868845 9 C s : 2.879063 s : 2.879063 pz : 0.850085 p : 2.976422 px : 1.074498 py : 1.051839 dz2 : 0.015776 d : 0.052806 dxz : 0.012928 dyz : 0.008077 dx2y2 : 0.006979 dxy : 0.009046 10 H s : 0.875313 s : 0.875313 11 H s : 0.868195 s : 0.868195 12 C s : 2.815558 s : 2.815558 pz : 0.906817 p : 2.622362 px : 0.828906 py : 0.886638 dz2 : 0.017756 d : 0.108643 dxz : 0.030516 dyz : 0.020534 dx2y2 : 0.019530 dxy : 0.020305 13 N s : 3.402832 s : 3.402832 pz : 1.585848 p : 3.876076 px : 1.121227 py : 1.169001 dz2 : 0.002961 d : 0.028454 dxz : 0.004158 dyz : 0.004025 dx2y2 : 0.008668 dxy : 0.008643 14 C s : 3.127028 s : 3.127028 pz : 1.080765 p : 3.061299 px : 0.921014 py : 1.059520 dz2 : 0.009191 d : 0.043952 dxz : 0.013372 dyz : 0.003372 dx2y2 : 0.009795 dxy : 0.008222 15 H s : 0.812706 s : 0.812706 16 H s : 0.857702 s : 0.857702 17 H s : 0.843904 s : 0.843904 18 C s : 3.124721 s : 3.124721 pz : 1.097090 p : 3.034917 px : 1.115053 py : 0.822774 dz2 : 0.007390 d : 0.043766 dxz : 0.007727 dyz : 0.010320 dx2y2 : 0.010381 dxy : 0.007947 19 H s : 0.839525 s : 0.839525 20 H s : 0.857262 s : 0.857262 21 H s : 0.846891 s : 0.846891 22 N s : 3.400148 s : 3.400148 pz : 1.159817 p : 3.860863 px : 1.133124 py : 1.567922 dz2 : 0.007218 d : 0.028920 dxz : 0.008740 dyz : 0.004014 dx2y2 : 0.004147 dxy : 0.004800 23 C s : 3.120387 s : 3.120387 pz : 0.873363 p : 3.038359 px : 1.079748 py : 1.085248 dz2 : 0.012248 d : 0.043728 dxz : 0.008237 dyz : 0.010535 dx2y2 : 0.009011 dxy : 0.003698 24 H s : 0.837258 s : 0.837258 25 H s : 0.856483 s : 0.856483 26 H s : 0.851241 s : 0.851241 27 C s : 3.146304 s : 3.146304 pz : 1.126318 p : 3.034811 px : 0.828656 py : 1.079838 dz2 : 0.008591 d : 0.043886 dxz : 0.006781 dyz : 0.004687 dx2y2 : 0.012054 dxy : 0.011773 28 H s : 0.795208 s : 0.795208 29 H s : 0.836615 s : 0.836615 30 H s : 0.859499 s : 0.859499 31 C s : 2.881735 s : 2.881735 pz : 1.037391 p : 2.906494 px : 0.823734 py : 1.045369 dz2 : 0.012425 d : 0.049983 dxz : 0.010616 dyz : 0.004319 dx2y2 : 0.016067 dxy : 0.006556 32 H s : 0.874920 s : 0.874920 33 H s : 0.874138 s : 0.874138 34 C s : 2.877008 s : 2.877008 pz : 0.849981 p : 2.980217 px : 1.062825 py : 1.067410 dz2 : 0.015670 d : 0.052639 dxz : 0.010290 dyz : 0.010551 dx2y2 : 0.012279 dxy : 0.003850 35 H s : 0.874238 s : 0.874238 36 H s : 0.863365 s : 0.863365 37 C s : 2.815242 s : 2.815242 pz : 0.909363 p : 2.630096 px : 0.871337 py : 0.849396 dz2 : 0.017019 d : 0.108741 dxz : 0.030870 dyz : 0.020244 dx2y2 : 0.016671 dxy : 0.023938 38 N s : 3.400860 s : 3.400860 pz : 1.587505 p : 3.873124 px : 1.123120 py : 1.162499 dz2 : 0.002918 d : 0.028508 dxz : 0.004366 dyz : 0.003813 dx2y2 : 0.008557 dxy : 0.008854 39 C s : 3.126105 s : 3.126105 pz : 1.086338 p : 3.056645 px : 1.138690 py : 0.831617 dz2 : 0.008807 d : 0.043889 dxz : 0.005614 dyz : 0.011389 dx2y2 : 0.011042 dxy : 0.007037 40 H s : 0.821584 s : 0.821584 41 H s : 0.855240 s : 0.855240 42 H s : 0.843992 s : 0.843992 43 C s : 3.126195 s : 3.126195 pz : 1.095620 p : 3.038914 px : 0.873951 py : 1.069343 dz2 : 0.007757 d : 0.043664 dxz : 0.014464 dyz : 0.003222 dx2y2 : 0.010882 dxy : 0.007339 44 H s : 0.835657 s : 0.835657 45 H s : 0.857448 s : 0.857448 46 H s : 0.845382 s : 0.845382 47 N s : 3.397473 s : 3.397473 pz : 1.156443 p : 3.860422 px : 1.499578 py : 1.204401 dz2 : 0.007185 d : 0.028903 dxz : 0.004703 dyz : 0.008142 dx2y2 : 0.004708 dxy : 0.004165 48 C s : 3.122025 s : 3.122025 pz : 0.861820 p : 3.036776 px : 1.068582 py : 1.106375 dz2 : 0.012567 d : 0.043765 dxz : 0.013791 dyz : 0.004983 dx2y2 : 0.005964 dxy : 0.006461 49 H s : 0.838391 s : 0.838391 50 H s : 0.858077 s : 0.858077 51 H s : 0.849241 s : 0.849241 52 C s : 3.147032 s : 3.147032 pz : 1.122644 p : 3.045060 px : 1.040309 py : 0.882108 dz2 : 0.009044 d : 0.044029 dxz : 0.006021 dyz : 0.004851 dx2y2 : 0.011247 dxy : 0.012865 53 H s : 0.791639 s : 0.791639 54 H s : 0.833692 s : 0.833692 55 H s : 0.856696 s : 0.856696 56 C s : 2.879909 s : 2.879909 pz : 1.035484 p : 2.902913 px : 0.989198 py : 0.878230 dz2 : 0.012420 d : 0.049933 dxz : 0.004395 dyz : 0.010470 dx2y2 : 0.009308 dxy : 0.013341 57 H s : 0.874506 s : 0.874506 58 H s : 0.874696 s : 0.874696 59 C s : 2.875453 s : 2.875453 pz : 0.852943 p : 2.994465 px : 1.053602 py : 1.087919 dz2 : 0.015718 d : 0.052628 dxz : 0.008185 dyz : 0.012725 dx2y2 : 0.004486 dxy : 0.011514 60 H s : 0.870393 s : 0.870393 61 H s : 0.865536 s : 0.865536 62 C s : 2.817380 s : 2.817380 pz : 0.907311 p : 2.637720 px : 0.885956 py : 0.844452 dz2 : 0.018336 d : 0.108543 dxz : 0.016209 dyz : 0.036469 dx2y2 : 0.022856 dxy : 0.014673 63 N s : 3.400465 s : 3.400465 pz : 1.572055 p : 3.873198 px : 1.203736 py : 1.097407 dz2 : 0.003063 d : 0.028456 dxz : 0.003731 dyz : 0.004515 dx2y2 : 0.008692 dxy : 0.008456 64 C s : 3.123049 s : 3.123049 pz : 1.077866 p : 3.057611 px : 0.921639 py : 1.058106 dz2 : 0.008842 d : 0.044035 dxz : 0.006453 dyz : 0.010887 dx2y2 : 0.005620 dxy : 0.012234 65 H s : 0.824886 s : 0.824886 66 H s : 0.854869 s : 0.854869 67 H s : 0.846308 s : 0.846308 68 C s : 3.124796 s : 3.124796 pz : 1.091609 p : 3.035266 px : 0.923357 py : 1.020300 dz2 : 0.007396 d : 0.043766 dxz : 0.005302 dyz : 0.012972 dx2y2 : 0.005693 dxy : 0.012404 69 H s : 0.840453 s : 0.840453 70 H s : 0.858296 s : 0.858296 71 H s : 0.847956 s : 0.847956 72 N s : 3.395758 s : 3.395758 pz : 1.140216 p : 3.865796 px : 1.439527 py : 1.286053 dz2 : 0.007238 d : 0.028816 dxz : 0.005921 dyz : 0.007082 dx2y2 : 0.004332 dxy : 0.004243 73 C s : 3.123237 s : 3.123237 pz : 0.875700 p : 3.038922 px : 1.103489 py : 1.059733 dz2 : 0.011313 d : 0.043837 dxz : 0.007704 dyz : 0.012600 dx2y2 : 0.003386 dxy : 0.008834 74 H s : 0.834193 s : 0.834193 75 H s : 0.858248 s : 0.858248 76 H s : 0.850457 s : 0.850457 77 C s : 3.141932 s : 3.141932 pz : 1.129781 p : 3.037823 px : 0.992875 py : 0.915166 dz2 : 0.008276 d : 0.043948 dxz : 0.004517 dyz : 0.007180 dx2y2 : 0.012503 dxy : 0.011473 78 H s : 0.795767 s : 0.795767 79 H s : 0.839193 s : 0.839193 80 H s : 0.860138 s : 0.860138 SPIN 0 Fes : 0.043483 s : 0.043483 pz : 0.006313 p : 0.022990 px : 0.008579 py : 0.008098 dz2 : 0.171569 d : 2.929026 dxz : 0.603823 dyz : 0.606918 dx2y2 : 0.772018 dxy : 0.774698 f0 : -0.000018 f : 0.001096 f+1 : 0.000661 f-1 : 0.000651 f+2 : 0.000007 f-2 : 0.000006 f+3 : -0.000230 f-3 : 0.000019 g0 : -0.000024 g : -0.000036 g+1 : -0.000006 g-1 : -0.000006 g+2 : 0.000001 g-2 : 0.000001 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : -0.000000 1 O s : 0.017524 s : 0.017524 pz : -0.088255 p : 0.649157 px : 0.369834 py : 0.367578 dz2 : 0.000422 d : -0.002034 dxz : -0.001291 dyz : -0.001297 dx2y2 : 0.000067 dxy : 0.000065 f0 : -0.000067 f : -0.000199 f+1 : -0.000078 f-1 : -0.000078 f+2 : 0.000012 f-2 : 0.000012 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.018961 s : 0.018961 pz : 0.003185 p : 0.061780 px : 0.026210 py : 0.032385 dz2 : 0.000066 d : 0.003419 dxz : 0.000181 dyz : 0.000018 dx2y2 : 0.000895 dxy : 0.002259 f0 : 0.000015 f : 0.000051 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000015 f-2 : 0.000012 f+3 : 0.000002 f-3 : -0.000005 3 N s : 0.019561 s : 0.019561 pz : 0.003226 p : 0.061733 px : 0.037602 py : 0.020906 dz2 : 0.000044 d : 0.003386 dxz : 0.000128 dyz : 0.000108 dx2y2 : 0.002059 dxy : 0.001047 f0 : 0.000014 f : 0.000048 f+1 : 0.000014 f-1 : -0.000001 f+2 : 0.000012 f-2 : 0.000016 f+3 : 0.000000 f-3 : -0.000006 4 N s : 0.020167 s : 0.020167 pz : 0.003537 p : 0.063180 px : 0.024572 py : 0.035070 dz2 : 0.000057 d : 0.003375 dxz : 0.000029 dyz : 0.000209 dx2y2 : 0.001707 dxy : 0.001373 f0 : 0.000014 f : 0.000053 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000014 f-2 : 0.000014 f+3 : 0.000002 f-3 : -0.000004 5 N s : -0.009176 s : -0.009176 pz : -0.043308 p : -0.044888 px : -0.000780 py : -0.000801 dz2 : 0.000195 d : 0.001217 dxz : 0.000493 dyz : 0.000505 dx2y2 : 0.000011 dxy : 0.000012 f0 : 0.000011 f : 0.000078 f+1 : 0.000031 f-1 : 0.000031 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000003 f-3 : 0.000001 6 C s : 0.000071 s : 0.000071 pz : 0.001454 p : 0.004326 px : 0.001079 py : 0.001794 dz2 : -0.000125 d : -0.000243 dxz : -0.000033 dyz : -0.000072 dx2y2 : -0.000010 dxy : -0.000003 7 H s : -0.002749 s : -0.002749 8 H s : 0.000053 s : 0.000053 9 C s : -0.001108 s : -0.001108 pz : -0.002447 p : -0.003598 px : -0.000822 py : -0.000328 dz2 : 0.000127 d : 0.000506 dxz : 0.000212 dyz : 0.000126 dx2y2 : -0.000014 dxy : 0.000054 10 H s : 0.002425 s : 0.002425 11 H s : 0.002660 s : 0.002660 12 C s : 0.000679 s : 0.000679 pz : 0.001325 p : 0.003046 px : 0.002122 py : -0.000401 dz2 : 0.000221 d : 0.001315 dxz : 0.000344 dyz : 0.000107 dx2y2 : 0.000308 dxy : 0.000336 13 N s : 0.001118 s : 0.001118 pz : 0.010570 p : 0.014012 px : 0.001969 py : 0.001472 dz2 : -0.000008 d : 0.000016 dxz : 0.000004 dyz : 0.000005 dx2y2 : -0.000001 dxy : 0.000017 14 C s : -0.000205 s : -0.000205 pz : -0.000299 p : -0.000962 px : -0.000462 py : -0.000200 dz2 : 0.000034 d : 0.000135 dxz : 0.000087 dyz : 0.000007 dx2y2 : 0.000008 dxy : -0.000000 15 H s : 0.000043 s : 0.000043 16 H s : 0.000733 s : 0.000733 17 H s : 0.000949 s : 0.000949 18 C s : -0.000120 s : -0.000120 pz : -0.000211 p : 0.000255 px : -0.000124 py : 0.000590 dz2 : 0.000008 d : 0.000118 dxz : 0.000017 dyz : 0.000077 dx2y2 : 0.000003 dxy : 0.000012 19 H s : 0.000022 s : 0.000022 20 H s : 0.000819 s : 0.000819 21 H s : 0.000625 s : 0.000625 22 N s : 0.001101 s : 0.001101 pz : 0.003279 p : 0.014796 px : 0.001120 py : 0.010397 dz2 : 0.000010 d : 0.000001 dxz : 0.000008 dyz : -0.000010 dx2y2 : -0.000006 dxy : -0.000001 23 C s : -0.000149 s : -0.000149 pz : 0.000408 p : 0.000138 px : -0.000088 py : -0.000182 dz2 : 0.000029 d : 0.000129 dxz : 0.000004 dyz : 0.000081 dx2y2 : 0.000010 dxy : 0.000005 24 H s : -0.000024 s : -0.000024 25 H s : 0.000637 s : 0.000637 26 H s : 0.001115 s : 0.001115 27 C s : -0.000276 s : -0.000276 pz : 0.000539 p : 0.000326 px : -0.000551 py : 0.000338 dz2 : 0.000006 d : 0.000070 dxz : 0.000016 dyz : -0.000013 dx2y2 : -0.000012 dxy : 0.000073 28 H s : 0.000551 s : 0.000551 29 H s : 0.001300 s : 0.001300 30 H s : -0.000296 s : -0.000296 31 C s : 0.000011 s : 0.000011 pz : 0.001448 p : 0.004335 px : 0.002422 py : 0.000465 dz2 : -0.000122 d : -0.000246 dxz : -0.000106 dyz : -0.000003 dx2y2 : -0.000019 dxy : 0.000004 32 H s : -0.002743 s : -0.002743 33 H s : 0.000034 s : 0.000034 34 C s : -0.001017 s : -0.001017 pz : -0.002623 p : -0.003823 px : -0.000027 py : -0.001174 dz2 : 0.000146 d : 0.000514 dxz : 0.000182 dyz : 0.000144 dx2y2 : 0.000044 dxy : -0.000002 35 H s : 0.002523 s : 0.002523 36 H s : 0.002594 s : 0.002594 37 C s : 0.000722 s : 0.000722 pz : 0.001426 p : 0.002671 px : -0.001746 py : 0.002991 dz2 : 0.000231 d : 0.001338 dxz : -0.000020 dyz : 0.000476 dx2y2 : 0.000131 dxy : 0.000521 38 N s : 0.001121 s : 0.001121 pz : 0.010913 p : 0.014314 px : 0.001575 py : 0.001826 dz2 : -0.000010 d : 0.000012 dxz : 0.000013 dyz : -0.000002 dx2y2 : 0.000011 dxy : -0.000001 39 C s : -0.000213 s : -0.000213 pz : -0.000301 p : -0.000985 px : -0.000065 py : -0.000620 dz2 : 0.000029 d : 0.000140 dxz : 0.000011 dyz : 0.000093 dx2y2 : 0.000004 dxy : 0.000002 40 H s : 0.000068 s : 0.000068 41 H s : 0.000788 s : 0.000788 42 H s : 0.000979 s : 0.000979 43 C s : -0.000119 s : -0.000119 pz : -0.000222 p : 0.000251 px : 0.000346 py : 0.000127 dz2 : 0.000012 d : 0.000120 dxz : 0.000092 dyz : 0.000002 dx2y2 : 0.000005 dxy : 0.000009 44 H s : 0.000027 s : 0.000027 45 H s : 0.000824 s : 0.000824 46 H s : 0.000614 s : 0.000614 47 N s : 0.001156 s : 0.001156 pz : 0.003131 p : 0.015580 px : 0.010803 py : 0.001647 dz2 : 0.000010 d : -0.000002 dxz : -0.000007 dyz : 0.000005 dx2y2 : -0.000006 dxy : -0.000005 48 C s : -0.000157 s : -0.000157 pz : 0.000378 p : 0.000097 px : -0.000306 py : 0.000026 dz2 : 0.000025 d : 0.000134 dxz : 0.000090 dyz : 0.000006 dx2y2 : 0.000009 dxy : 0.000004 49 H s : -0.000015 s : -0.000015 50 H s : 0.000640 s : 0.000640 51 H s : 0.001178 s : 0.001178 52 C s : -0.000279 s : -0.000279 pz : 0.000313 p : -0.000058 px : 0.000188 py : -0.000558 dz2 : 0.000007 d : 0.000069 dxz : -0.000007 dyz : 0.000007 dx2y2 : 0.000066 dxy : -0.000004 53 H s : 0.000560 s : 0.000560 54 H s : 0.001515 s : 0.001515 55 H s : -0.000279 s : -0.000279 56 C s : 0.000129 s : 0.000129 pz : 0.001480 p : 0.004337 px : 0.000858 py : 0.001999 dz2 : -0.000118 d : -0.000239 dxz : -0.000020 dyz : -0.000086 dx2y2 : 0.000007 dxy : -0.000021 57 H s : -0.002648 s : -0.002648 58 H s : 0.000021 s : 0.000021 59 C s : -0.001035 s : -0.001035 pz : -0.002373 p : -0.003512 px : -0.000894 py : -0.000246 dz2 : 0.000127 d : 0.000502 dxz : 0.000117 dyz : 0.000219 dx2y2 : 0.000031 dxy : 0.000009 60 H s : 0.002614 s : 0.002614 61 H s : 0.002451 s : 0.002451 62 C s : 0.000562 s : 0.000562 pz : 0.001130 p : 0.002395 px : 0.001575 py : -0.000310 dz2 : 0.000244 d : 0.001312 dxz : 0.000366 dyz : 0.000102 dx2y2 : 0.000501 dxy : 0.000099 63 N s : 0.001238 s : 0.001238 pz : 0.011719 p : 0.015888 px : 0.002313 py : 0.001856 dz2 : -0.000009 d : 0.000008 dxz : -0.000004 dyz : 0.000013 dx2y2 : 0.000009 dxy : -0.000000 64 C s : -0.000249 s : -0.000249 pz : -0.000334 p : -0.001086 px : -0.000492 py : -0.000260 dz2 : 0.000040 d : 0.000152 dxz : 0.000044 dyz : 0.000057 dx2y2 : -0.000001 dxy : 0.000012 65 H s : 0.000066 s : 0.000066 66 H s : 0.000789 s : 0.000789 67 H s : 0.001094 s : 0.001094 68 C s : -0.000149 s : -0.000149 pz : -0.000256 p : 0.000129 px : 0.000444 py : -0.000059 dz2 : 0.000016 d : 0.000133 dxz : 0.000033 dyz : 0.000066 dx2y2 : 0.000018 dxy : 0.000001 69 H s : 0.000051 s : 0.000051 70 H s : 0.000949 s : 0.000949 71 H s : 0.000646 s : 0.000646 72 N s : 0.001119 s : 0.001119 pz : 0.002559 p : 0.015479 px : 0.007139 py : 0.005781 dz2 : 0.000005 d : -0.000006 dxz : -0.000005 dyz : 0.000002 dx2y2 : -0.000000 dxy : -0.000008 73 C s : -0.000148 s : -0.000148 pz : 0.000284 p : 0.000061 px : 0.000074 py : -0.000297 dz2 : 0.000018 d : 0.000131 dxz : 0.000057 dyz : 0.000045 dx2y2 : 0.000002 dxy : 0.000009 74 H s : -0.000044 s : -0.000044 75 H s : 0.000623 s : 0.000623 76 H s : 0.001187 s : 0.001187 77 C s : -0.000257 s : -0.000257 pz : 0.000463 p : 0.000299 px : -0.000082 py : -0.000082 dz2 : 0.000004 d : 0.000075 dxz : -0.000010 dyz : 0.000007 dx2y2 : 0.000054 dxy : 0.000020 78 H s : 0.000503 s : 0.000503 79 H s : 0.001302 s : 0.001302 80 H s : -0.000174 s : -0.000174 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.511751 2.979626 1 O : -0.138096 0.643481 2 N : -0.596220 0.089665 3 N : -0.598059 0.089542 4 N : -0.593496 0.090981 5 N : -0.665583 -0.032498 6 C : 0.077413 0.003418 7 H : 0.150285 -0.002151 8 H : 0.158435 0.000075 9 C : 0.067980 -0.001377 10 H : 0.151272 0.001750 11 H : 0.139663 0.001834 12 C : 0.339236 0.006887 13 N : -0.035201 0.014232 14 C : -0.248107 -0.000354 15 H : 0.139537 0.000043 16 H : 0.129587 0.000624 17 H : 0.138099 0.000763 18 C : -0.248444 0.000519 19 H : 0.140151 0.000043 20 H : 0.127587 0.000667 21 H : 0.135612 0.000519 22 N : -0.004412 0.014872 23 C : -0.246664 0.000437 24 H : 0.139550 0.000006 25 H : 0.128636 0.000593 26 H : 0.135160 0.000873 27 C : -0.231224 0.000701 28 H : 0.151119 0.000071 29 H : 0.138061 0.000480 30 H : 0.130869 -0.000175 31 C : 0.078009 0.003439 32 H : 0.150627 -0.002144 33 H : 0.156840 0.000067 34 C : 0.067503 -0.001452 35 H : 0.151389 0.001823 36 H : 0.142089 0.001795 37 C : 0.339893 0.006627 38 N : -0.032833 0.014543 39 C : -0.247316 -0.000364 40 H : 0.138192 0.000051 41 H : 0.130777 0.000670 42 H : 0.138598 0.000787 43 C : -0.249443 0.000506 44 H : 0.140956 0.000048 45 H : 0.128024 0.000672 46 H : 0.136246 0.000512 47 N : -0.003996 0.015691 48 C : -0.246201 0.000430 49 H : 0.139505 0.000010 50 H : 0.127940 0.000595 51 H : 0.135251 0.000918 52 C : -0.233260 0.000259 53 H : 0.150550 0.000106 54 H : 0.137675 0.000543 55 H : 0.132146 -0.000160 56 C : 0.077473 0.003425 57 H : 0.150670 -0.002066 58 H : 0.157280 0.000076 59 C : 0.065661 -0.001281 60 H : 0.152701 0.001893 61 H : 0.140789 0.001697 62 C : 0.337909 0.006601 63 N : -0.035397 0.015960 64 C : -0.247783 -0.000419 65 H : 0.137026 0.000046 66 H : 0.131051 0.000677 67 H : 0.137084 0.000871 68 C : -0.248820 0.000446 69 H : 0.139910 0.000061 70 H : 0.126835 0.000773 71 H : 0.135425 0.000538 72 N : -0.007200 0.015488 73 C : -0.247309 0.000375 74 H : 0.138857 0.000000 75 H : 0.127717 0.000581 76 H : 0.134516 0.000929 77 C : -0.231133 0.000738 78 H : 0.149410 0.000048 79 H : 0.136921 0.000518 80 H : 0.130244 -0.000091 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.292385 s : 6.292385 pz : 4.351478 p : 13.020402 px : 4.335462 py : 4.333462 dz2 : 1.305960 d : 7.158822 dxz : 1.526721 dyz : 1.524388 dx2y2 : 1.400937 dxy : 1.400816 f0 : 0.017367 f : 0.039763 f+1 : 0.007753 f-1 : 0.007651 f+2 : 0.000710 f-2 : 0.000707 f+3 : 0.003527 f-3 : 0.002047 g0 : 0.000176 g : 0.000379 g+1 : 0.000073 g-1 : 0.000072 g+2 : 0.000007 g-2 : 0.000007 g+3 : 0.000007 g-3 : 0.000001 g+4 : 0.000019 g-4 : 0.000017 1 O s : 3.624813 s : 3.624813 pz : 1.440401 p : 4.459811 px : 1.509099 py : 1.510310 dz2 : 0.023149 d : 0.049284 dxz : 0.012113 dyz : 0.012089 dx2y2 : 0.000967 dxy : 0.000965 f0 : 0.001898 f : 0.004188 f+1 : 0.001049 f-1 : 0.001048 f+2 : 0.000088 f-2 : 0.000087 f+3 : 0.000011 f-3 : 0.000008 2 N s : 3.217363 s : 3.217363 pz : 1.270685 p : 4.129747 px : 1.381934 py : 1.477128 dz2 : 0.065756 d : 0.228483 dxz : 0.072587 dyz : 0.036957 dx2y2 : 0.031029 dxy : 0.022154 f0 : 0.003832 f : 0.020627 f+1 : 0.004888 f-1 : 0.002328 f+2 : 0.003957 f-2 : 0.002831 f+3 : 0.001436 f-3 : 0.001355 3 N s : 3.219079 s : 3.219079 pz : 1.269381 p : 4.130399 px : 1.475142 py : 1.385876 dz2 : 0.065736 d : 0.227947 dxz : 0.049977 dyz : 0.059246 dx2y2 : 0.025341 dxy : 0.027648 f0 : 0.003834 f : 0.020634 f+1 : 0.002791 f-1 : 0.004436 f+2 : 0.003054 f-2 : 0.003651 f+3 : 0.001473 f-3 : 0.001393 4 N s : 3.220106 s : 3.220106 pz : 1.269073 p : 4.124755 px : 1.429063 py : 1.426619 dz2 : 0.066052 d : 0.228018 dxz : 0.041810 dyz : 0.068487 dx2y2 : 0.022179 dxy : 0.029490 f0 : 0.003916 f : 0.020617 f+1 : 0.003027 f-1 : 0.004232 f+2 : 0.003098 f-2 : 0.003667 f+3 : 0.001379 f-3 : 0.001297 5 N s : 3.198628 s : 3.198628 pz : 1.513294 p : 4.132061 px : 1.309233 py : 1.309534 dz2 : 0.046959 d : 0.313200 dxz : 0.047820 dyz : 0.047727 dx2y2 : 0.085323 dxy : 0.085370 f0 : 0.001466 f : 0.021694 f+1 : 0.002626 f-1 : 0.002631 f+2 : 0.003293 f-2 : 0.003281 f+3 : 0.003916 f-3 : 0.004482 6 C s : 2.831598 s : 2.831598 pz : 1.041954 p : 2.979417 px : 1.042925 py : 0.894538 dz2 : 0.027783 d : 0.111572 dxz : 0.017981 dyz : 0.015757 dx2y2 : 0.017909 dxy : 0.032142 7 H s : 0.849715 s : 0.849715 8 H s : 0.841565 s : 0.841565 9 C s : 2.820505 s : 2.820505 pz : 0.872293 p : 2.993967 px : 1.044739 py : 1.076936 dz2 : 0.031745 d : 0.117547 dxz : 0.031848 dyz : 0.017899 dx2y2 : 0.015142 dxy : 0.020913 10 H s : 0.848728 s : 0.848728 11 H s : 0.860337 s : 0.860337 12 C s : 2.710296 s : 2.710296 pz : 0.906942 p : 2.703461 px : 0.911838 py : 0.884681 dz2 : 0.041987 d : 0.247007 dxz : 0.069924 dyz : 0.043072 dx2y2 : 0.042283 dxy : 0.049741 13 N s : 3.058073 s : 3.058073 pz : 1.535409 p : 3.910676 px : 1.176516 py : 1.198751 dz2 : 0.005504 d : 0.066453 dxz : 0.008482 dyz : 0.007829 dx2y2 : 0.022506 dxy : 0.022133 14 C s : 2.946331 s : 2.946331 pz : 1.131421 p : 3.202798 px : 0.983594 py : 1.087783 dz2 : 0.020707 d : 0.098978 dxz : 0.030488 dyz : 0.006801 dx2y2 : 0.022301 dxy : 0.018681 15 H s : 0.860463 s : 0.860463 16 H s : 0.870413 s : 0.870413 17 H s : 0.861901 s : 0.861901 18 C s : 2.949633 s : 2.949633 pz : 1.141232 p : 3.199852 px : 1.146462 py : 0.912158 dz2 : 0.016352 d : 0.098959 dxz : 0.017658 dyz : 0.023181 dx2y2 : 0.023940 dxy : 0.017828 19 H s : 0.859849 s : 0.859849 20 H s : 0.872413 s : 0.872413 21 H s : 0.864388 s : 0.864388 22 N s : 3.051880 s : 3.051880 pz : 1.198377 p : 3.885226 px : 1.185285 py : 1.501564 dz2 : 0.017654 d : 0.067306 dxz : 0.022574 dyz : 0.007930 dx2y2 : 0.009837 dxy : 0.009311 23 C s : 2.947990 s : 2.947990 pz : 0.948730 p : 3.200039 px : 1.116963 py : 1.134345 dz2 : 0.028042 d : 0.098635 dxz : 0.018746 dyz : 0.023449 dx2y2 : 0.020986 dxy : 0.007413 24 H s : 0.860450 s : 0.860450 25 H s : 0.871364 s : 0.871364 26 H s : 0.864840 s : 0.864840 27 C s : 2.943412 s : 2.943412 pz : 1.143596 p : 3.188272 px : 0.911112 py : 1.133564 dz2 : 0.020041 d : 0.099540 dxz : 0.014702 dyz : 0.010434 dx2y2 : 0.027798 dxy : 0.026565 28 H s : 0.848881 s : 0.848881 29 H s : 0.861939 s : 0.861939 30 H s : 0.869131 s : 0.869131 31 C s : 2.831945 s : 2.831945 pz : 1.040906 p : 2.978748 px : 0.855881 py : 1.081961 dz2 : 0.026962 d : 0.111298 dxz : 0.025310 dyz : 0.009409 dx2y2 : 0.033426 dxy : 0.016191 32 H s : 0.849373 s : 0.849373 33 H s : 0.843160 s : 0.843160 34 C s : 2.820999 s : 2.820999 pz : 0.873793 p : 2.994441 px : 1.051656 py : 1.068993 dz2 : 0.031640 d : 0.117057 dxz : 0.025508 dyz : 0.023729 dx2y2 : 0.028562 dxy : 0.007618 35 H s : 0.848611 s : 0.848611 36 H s : 0.857911 s : 0.857911 37 C s : 2.709782 s : 2.709782 pz : 0.905395 p : 2.702975 px : 0.904962 py : 0.892618 dz2 : 0.039899 d : 0.247350 dxz : 0.063424 dyz : 0.049895 dx2y2 : 0.038367 dxy : 0.055765 38 N s : 3.058383 s : 3.058383 pz : 1.534833 p : 3.907879 px : 1.165240 py : 1.207806 dz2 : 0.005450 d : 0.066570 dxz : 0.008600 dyz : 0.007552 dx2y2 : 0.022132 dxy : 0.022836 39 C s : 2.946016 s : 2.946016 pz : 1.135463 p : 3.202286 px : 1.148573 py : 0.918250 dz2 : 0.019744 d : 0.099014 dxz : 0.012340 dyz : 0.025678 dx2y2 : 0.025623 dxy : 0.015629 40 H s : 0.861808 s : 0.861808 41 H s : 0.869223 s : 0.869223 42 H s : 0.861402 s : 0.861402 43 C s : 2.950082 s : 2.950082 pz : 1.139968 p : 3.200795 px : 0.949327 py : 1.111500 dz2 : 0.017295 d : 0.098567 dxz : 0.033352 dyz : 0.006487 dx2y2 : 0.025063 dxy : 0.016370 44 H s : 0.859044 s : 0.859044 45 H s : 0.871976 s : 0.871976 46 H s : 0.863754 s : 0.863754 47 N s : 3.051474 s : 3.051474 pz : 1.195539 p : 3.885211 px : 1.453650 py : 1.236022 dz2 : 0.017681 d : 0.067311 dxz : 0.010022 dyz : 0.020606 dx2y2 : 0.009896 dxy : 0.009106 48 C s : 2.948170 s : 2.948170 pz : 0.939649 p : 3.199262 px : 1.117047 py : 1.142566 dz2 : 0.028852 d : 0.098769 dxz : 0.031647 dyz : 0.010533 dx2y2 : 0.013096 dxy : 0.014641 49 H s : 0.860495 s : 0.860495 50 H s : 0.872060 s : 0.872060 51 H s : 0.864749 s : 0.864749 52 C s : 2.943024 s : 2.943024 pz : 1.140644 p : 3.190585 px : 1.094840 py : 0.955101 dz2 : 0.021143 d : 0.099652 dxz : 0.013455 dyz : 0.010200 dx2y2 : 0.025116 dxy : 0.029737 53 H s : 0.849450 s : 0.849450 54 H s : 0.862325 s : 0.862325 55 H s : 0.867854 s : 0.867854 56 C s : 2.831229 s : 2.831229 pz : 1.040891 p : 2.979953 px : 1.006694 py : 0.932368 dz2 : 0.026953 d : 0.111345 dxz : 0.008094 dyz : 0.026506 dx2y2 : 0.023337 dxy : 0.026455 57 H s : 0.849330 s : 0.849330 58 H s : 0.842720 s : 0.842720 59 C s : 2.820718 s : 2.820718 pz : 0.873709 p : 2.996571 px : 1.085354 py : 1.037509 dz2 : 0.031794 d : 0.117050 dxz : 0.017154 dyz : 0.032257 dx2y2 : 0.009586 dxy : 0.026258 60 H s : 0.847299 s : 0.847299 61 H s : 0.859211 s : 0.859211 62 C s : 2.710368 s : 2.710368 pz : 0.911045 p : 2.704801 px : 0.875692 py : 0.918065 dz2 : 0.044328 d : 0.246922 dxz : 0.037478 dyz : 0.078524 dx2y2 : 0.056564 dxy : 0.030028 63 N s : 3.058332 s : 3.058332 pz : 1.525070 p : 3.910588 px : 1.232040 py : 1.153478 dz2 : 0.005726 d : 0.066477 dxz : 0.007380 dyz : 0.009431 dx2y2 : 0.022036 dxy : 0.021905 64 C s : 2.945811 s : 2.945811 pz : 1.128462 p : 3.202727 px : 0.986599 py : 1.087666 dz2 : 0.019771 d : 0.099245 dxz : 0.014061 dyz : 0.024846 dx2y2 : 0.012347 dxy : 0.028221 65 H s : 0.862974 s : 0.862974 66 H s : 0.868949 s : 0.868949 67 H s : 0.862916 s : 0.862916 68 C s : 2.949791 s : 2.949791 pz : 1.136415 p : 3.200108 px : 0.995206 py : 1.068487 dz2 : 0.016381 d : 0.098921 dxz : 0.011274 dyz : 0.030113 dx2y2 : 0.012269 dxy : 0.028884 69 H s : 0.860090 s : 0.860090 70 H s : 0.873165 s : 0.873165 71 H s : 0.864575 s : 0.864575 72 N s : 3.051242 s : 3.051242 pz : 1.180903 p : 3.888809 px : 1.409408 py : 1.298499 dz2 : 0.018023 d : 0.067149 dxz : 0.013434 dyz : 0.017705 dx2y2 : 0.008293 dxy : 0.009694 73 C s : 2.948326 s : 2.948326 pz : 0.949892 p : 3.200128 px : 1.146650 py : 1.103586 dz2 : 0.025821 d : 0.098855 dxz : 0.016621 dyz : 0.029170 dx2y2 : 0.006910 dxy : 0.020333 74 H s : 0.861143 s : 0.861143 75 H s : 0.872283 s : 0.872283 76 H s : 0.865484 s : 0.865484 77 C s : 2.943038 s : 2.943038 pz : 1.144498 p : 3.188373 px : 1.055771 py : 0.988105 dz2 : 0.019267 d : 0.099722 dxz : 0.009850 dyz : 0.015970 dx2y2 : 0.028629 dxy : 0.026006 78 H s : 0.850590 s : 0.850590 79 H s : 0.863079 s : 0.863079 80 H s : 0.869756 s : 0.869756 SPIN 0 Fes : 0.005722 s : 0.005722 pz : 0.002510 p : 0.050499 px : 0.024051 py : 0.023939 dz2 : 0.157602 d : 2.919304 dxz : 0.609417 dyz : 0.612593 dx2y2 : 0.768497 dxy : 0.771194 f0 : -0.000216 f : 0.004103 f+1 : 0.002321 f-1 : 0.002298 f+2 : 0.000053 f-2 : 0.000044 f+3 : -0.000395 f-3 : -0.000002 g0 : -0.000028 g : -0.000003 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000002 g-2 : 0.000002 g+3 : -0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.009225 s : 0.009225 pz : -0.077815 p : 0.625482 px : 0.352844 py : 0.350453 dz2 : 0.001040 d : 0.007977 dxz : 0.003180 dyz : 0.003205 dx2y2 : 0.000282 dxy : 0.000272 f0 : 0.000058 f : 0.000797 f+1 : 0.000319 f-1 : 0.000322 f+2 : 0.000048 f-2 : 0.000049 f+3 : 0.000000 f-3 : -0.000000 2 N s : 0.011666 s : 0.011666 pz : 0.003924 p : 0.067195 px : 0.029683 py : 0.033588 dz2 : 0.000315 d : 0.010269 dxz : 0.000738 dyz : 0.000077 dx2y2 : 0.003858 dxy : 0.005280 f0 : 0.000067 f : 0.000534 f+1 : 0.000089 f-1 : 0.000006 f+2 : 0.000085 f-2 : 0.000032 f+3 : 0.000128 f-3 : 0.000127 3 N s : 0.011794 s : 0.011794 pz : 0.003800 p : 0.066998 px : 0.038884 py : 0.024314 dz2 : 0.000299 d : 0.010226 dxz : 0.000289 dyz : 0.000601 dx2y2 : 0.005208 dxy : 0.003828 f0 : 0.000070 f : 0.000525 f+1 : 0.000049 f-1 : 0.000049 f+2 : 0.000057 f-2 : 0.000062 f+3 : 0.000114 f-3 : 0.000124 4 N s : 0.012262 s : 0.012262 pz : 0.003900 p : 0.068012 px : 0.026556 py : 0.037555 dz2 : 0.000272 d : 0.010174 dxz : 0.000253 dyz : 0.000627 dx2y2 : 0.004452 dxy : 0.004570 f0 : 0.000068 f : 0.000533 f+1 : 0.000010 f-1 : 0.000094 f+2 : 0.000032 f-2 : 0.000089 f+3 : 0.000120 f-3 : 0.000121 5 N s : -0.003362 s : -0.003362 pz : -0.033726 p : -0.035253 px : -0.000765 py : -0.000763 dz2 : 0.001479 d : 0.005797 dxz : 0.001945 dyz : 0.001969 dx2y2 : 0.000202 dxy : 0.000202 f0 : 0.000035 f : 0.000319 f+1 : 0.000127 f-1 : 0.000128 f+2 : 0.000016 f-2 : 0.000016 f+3 : 0.000001 f-3 : -0.000003 6 C s : 0.000640 s : 0.000640 pz : 0.000987 p : 0.003447 px : 0.001029 py : 0.001431 dz2 : -0.000303 d : -0.000669 dxz : -0.000101 dyz : -0.000207 dx2y2 : -0.000035 dxy : -0.000023 7 H s : -0.002151 s : -0.002151 8 H s : 0.000075 s : 0.000075 9 C s : -0.000135 s : -0.000135 pz : -0.001882 p : -0.002628 px : -0.000510 py : -0.000236 dz2 : 0.000273 d : 0.001386 dxz : 0.000660 dyz : 0.000301 dx2y2 : -0.000010 dxy : 0.000162 10 H s : 0.001750 s : 0.001750 11 H s : 0.001834 s : 0.001834 12 C s : -0.000128 s : -0.000128 pz : 0.002837 p : 0.003826 px : 0.000975 py : 0.000014 dz2 : 0.000468 d : 0.003189 dxz : 0.000752 dyz : 0.000295 dx2y2 : 0.000677 dxy : 0.000997 13 N s : 0.001204 s : 0.001204 pz : 0.009730 p : 0.012949 px : 0.001740 py : 0.001479 dz2 : 0.000011 d : 0.000079 dxz : 0.000021 dyz : 0.000015 dx2y2 : -0.000017 dxy : 0.000049 14 C s : -0.000109 s : -0.000109 pz : -0.000172 p : -0.000607 px : -0.000310 py : -0.000126 dz2 : 0.000082 d : 0.000361 dxz : 0.000223 dyz : 0.000020 dx2y2 : 0.000021 dxy : 0.000016 15 H s : 0.000043 s : 0.000043 16 H s : 0.000624 s : 0.000624 17 H s : 0.000763 s : 0.000763 18 C s : -0.000031 s : -0.000031 pz : -0.000110 p : 0.000231 px : -0.000107 py : 0.000449 dz2 : 0.000029 d : 0.000319 dxz : 0.000046 dyz : 0.000174 dx2y2 : 0.000027 dxy : 0.000044 19 H s : 0.000043 s : 0.000043 20 H s : 0.000667 s : 0.000667 21 H s : 0.000519 s : 0.000519 22 N s : 0.000817 s : 0.000817 pz : 0.003118 p : 0.014007 px : 0.000681 py : 0.010207 dz2 : 0.000049 d : 0.000049 dxz : 0.000007 dyz : -0.000015 dx2y2 : 0.000012 dxy : -0.000003 23 C s : -0.000068 s : -0.000068 pz : 0.000290 p : 0.000166 px : -0.000043 py : -0.000082 dz2 : 0.000123 d : 0.000339 dxz : 0.000012 dyz : 0.000166 dx2y2 : 0.000025 dxy : 0.000013 24 H s : 0.000006 s : 0.000006 25 H s : 0.000593 s : 0.000593 26 H s : 0.000873 s : 0.000873 27 C s : -0.000092 s : -0.000092 pz : 0.000482 p : 0.000580 px : -0.000341 py : 0.000439 dz2 : 0.000028 d : 0.000213 dxz : 0.000041 dyz : -0.000022 dx2y2 : -0.000011 dxy : 0.000177 28 H s : 0.000071 s : 0.000071 29 H s : 0.000480 s : 0.000480 30 H s : -0.000175 s : -0.000175 31 C s : 0.000621 s : 0.000621 pz : 0.001026 p : 0.003491 px : 0.002023 py : 0.000442 dz2 : -0.000292 d : -0.000673 dxz : -0.000302 dyz : -0.000015 dx2y2 : -0.000065 dxy : 0.000001 32 H s : -0.002144 s : -0.002144 33 H s : 0.000067 s : 0.000067 34 C s : -0.000100 s : -0.000100 pz : -0.001999 p : -0.002752 px : -0.000002 py : -0.000751 dz2 : 0.000311 d : 0.001400 dxz : 0.000515 dyz : 0.000418 dx2y2 : 0.000154 dxy : 0.000002 35 H s : 0.001823 s : 0.001823 36 H s : 0.001795 s : 0.001795 37 C s : -0.000150 s : -0.000150 pz : 0.002967 p : 0.003523 px : -0.001082 py : 0.001638 dz2 : 0.000469 d : 0.003254 dxz : -0.000009 dyz : 0.001098 dx2y2 : 0.000489 dxy : 0.001206 38 N s : 0.001237 s : 0.001237 pz : 0.010068 p : 0.013238 px : 0.001565 py : 0.001605 dz2 : 0.000009 d : 0.000068 dxz : 0.000038 dyz : 0.000006 dx2y2 : 0.000032 dxy : -0.000017 39 C s : -0.000112 s : -0.000112 pz : -0.000171 p : -0.000627 px : -0.000010 py : -0.000446 dz2 : 0.000072 d : 0.000375 dxz : 0.000034 dyz : 0.000234 dx2y2 : 0.000028 dxy : 0.000006 40 H s : 0.000051 s : 0.000051 41 H s : 0.000670 s : 0.000670 42 H s : 0.000787 s : 0.000787 43 C s : -0.000040 s : -0.000040 pz : -0.000118 p : 0.000224 px : 0.000200 py : 0.000142 dz2 : 0.000039 d : 0.000322 dxz : 0.000211 dyz : 0.000006 dx2y2 : 0.000037 dxy : 0.000029 44 H s : 0.000048 s : 0.000048 45 H s : 0.000672 s : 0.000672 46 H s : 0.000512 s : 0.000512 47 N s : 0.000844 s : 0.000844 pz : 0.002973 p : 0.014804 px : 0.010270 py : 0.001562 dz2 : 0.000050 d : 0.000043 dxz : -0.000017 dyz : 0.000006 dx2y2 : -0.000010 dxy : 0.000014 48 C s : -0.000064 s : -0.000064 pz : 0.000266 p : 0.000142 px : -0.000184 py : 0.000060 dz2 : 0.000117 d : 0.000353 dxz : 0.000182 dyz : 0.000022 dx2y2 : 0.000019 dxy : 0.000012 49 H s : 0.000010 s : 0.000010 50 H s : 0.000595 s : 0.000595 51 H s : 0.000918 s : 0.000918 52 C s : -0.000136 s : -0.000136 pz : 0.000292 p : 0.000173 px : 0.000204 py : -0.000323 dz2 : 0.000032 d : 0.000223 dxz : -0.000004 dyz : 0.000020 dx2y2 : 0.000160 dxy : 0.000015 53 H s : 0.000106 s : 0.000106 54 H s : 0.000543 s : 0.000543 55 H s : -0.000160 s : -0.000160 56 C s : 0.000639 s : 0.000639 pz : 0.001020 p : 0.003441 px : 0.000667 py : 0.001754 dz2 : -0.000287 d : -0.000655 dxz : -0.000062 dyz : -0.000245 dx2y2 : 0.000008 dxy : -0.000069 57 H s : -0.002066 s : -0.002066 58 H s : 0.000076 s : 0.000076 59 C s : -0.000124 s : -0.000124 pz : -0.001843 p : -0.002541 px : -0.000562 py : -0.000135 dz2 : 0.000272 d : 0.001383 dxz : 0.000272 dyz : 0.000688 dx2y2 : 0.000083 dxy : 0.000068 60 H s : 0.001893 s : 0.001893 61 H s : 0.001697 s : 0.001697 62 C s : -0.000142 s : -0.000142 pz : 0.002665 p : 0.003564 px : 0.001289 py : -0.000389 dz2 : 0.000528 d : 0.003179 dxz : 0.000854 dyz : 0.000222 dx2y2 : 0.001295 dxy : 0.000279 63 N s : 0.001253 s : 0.001253 pz : 0.010770 p : 0.014647 px : 0.002199 py : 0.001678 dz2 : 0.000008 d : 0.000060 dxz : 0.000001 dyz : 0.000036 dx2y2 : 0.000017 dxy : -0.000002 64 C s : -0.000130 s : -0.000130 pz : -0.000193 p : -0.000694 px : -0.000344 py : -0.000157 dz2 : 0.000098 d : 0.000404 dxz : 0.000111 dyz : 0.000151 dx2y2 : 0.000004 dxy : 0.000040 65 H s : 0.000046 s : 0.000046 66 H s : 0.000677 s : 0.000677 67 H s : 0.000871 s : 0.000871 68 C s : -0.000057 s : -0.000057 pz : -0.000136 p : 0.000144 px : 0.000389 py : -0.000109 dz2 : 0.000050 d : 0.000359 dxz : 0.000072 dyz : 0.000157 dx2y2 : 0.000048 dxy : 0.000032 69 H s : 0.000061 s : 0.000061 70 H s : 0.000773 s : 0.000773 71 H s : 0.000538 s : 0.000538 72 N s : 0.000817 s : 0.000817 pz : 0.002401 p : 0.014639 px : 0.007143 py : 0.005095 dz2 : 0.000041 d : 0.000032 dxz : -0.000013 dyz : -0.000005 dx2y2 : 0.000010 dxy : -0.000002 73 C s : -0.000084 s : -0.000084 pz : 0.000177 p : 0.000111 px : 0.000127 py : -0.000193 dz2 : 0.000089 d : 0.000347 dxz : 0.000140 dyz : 0.000090 dx2y2 : 0.000008 dxy : 0.000020 74 H s : 0.000000 s : 0.000000 75 H s : 0.000581 s : 0.000581 76 H s : 0.000929 s : 0.000929 77 C s : -0.000065 s : -0.000065 pz : 0.000385 p : 0.000575 px : 0.000178 py : 0.000011 dz2 : 0.000024 d : 0.000229 dxz : -0.000016 dyz : 0.000022 dx2y2 : 0.000143 dxy : 0.000056 78 H s : 0.000048 s : 0.000048 79 H s : 0.000518 s : 0.000518 80 H s : -0.000091 s : -0.000091 ***************************** * 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 25.3523 26.0000 0.6477 6.7954 4.6321 2.1633 1 O 8.4263 8.0000 -0.4263 2.3539 2.0659 0.2880 2 N 7.7632 7.0000 -0.7632 3.0966 3.0918 0.0048 3 N 7.7667 7.0000 -0.7667 3.0908 3.0860 0.0048 4 N 7.7395 7.0000 -0.7395 3.1092 3.1042 0.0050 5 N 7.9118 7.0000 -0.9118 3.5372 3.5350 0.0022 6 C 5.8375 6.0000 0.1625 3.9932 3.9932 0.0000 7 H 0.8760 1.0000 0.1240 0.9542 0.9542 0.0000 8 H 0.8688 1.0000 0.1312 0.9674 0.9674 -0.0000 9 C 5.9083 6.0000 0.0917 4.0096 4.0096 0.0000 10 H 0.8753 1.0000 0.1247 0.9514 0.9514 0.0000 11 H 0.8682 1.0000 0.1318 0.9536 0.9536 0.0000 12 C 5.5466 6.0000 0.4534 4.0502 4.0502 0.0001 13 N 7.3074 7.0000 -0.3074 3.3790 3.3789 0.0002 14 C 6.2323 6.0000 -0.2323 3.8455 3.8455 0.0000 15 H 0.8127 1.0000 0.1873 0.9722 0.9722 0.0000 16 H 0.8577 1.0000 0.1423 0.9513 0.9513 0.0000 17 H 0.8439 1.0000 0.1561 0.9471 0.9471 0.0000 18 C 6.2034 6.0000 -0.2034 3.8537 3.8537 0.0000 19 H 0.8395 1.0000 0.1605 0.9551 0.9551 0.0000 20 H 0.8573 1.0000 0.1427 0.9515 0.9515 0.0000 21 H 0.8469 1.0000 0.1531 0.9496 0.9496 0.0000 22 N 7.2899 7.0000 -0.2899 3.4142 3.4140 0.0002 23 C 6.2025 6.0000 -0.2025 3.8583 3.8583 0.0000 24 H 0.8373 1.0000 0.1627 0.9545 0.9545 0.0000 25 H 0.8565 1.0000 0.1435 0.9516 0.9516 0.0000 26 H 0.8512 1.0000 0.1488 0.9531 0.9531 0.0000 27 C 6.2250 6.0000 -0.2250 3.8587 3.8587 0.0000 28 H 0.7952 1.0000 0.2048 0.9503 0.9503 0.0000 29 H 0.8366 1.0000 0.1634 0.9470 0.9470 0.0000 30 H 0.8595 1.0000 0.1405 0.9454 0.9454 0.0000 31 C 5.8382 6.0000 0.1618 3.9939 3.9939 0.0000 32 H 0.8749 1.0000 0.1251 0.9543 0.9543 0.0000 33 H 0.8741 1.0000 0.1259 0.9709 0.9709 -0.0000 34 C 5.9099 6.0000 0.0901 4.0109 4.0109 0.0000 35 H 0.8742 1.0000 0.1258 0.9512 0.9512 0.0000 36 H 0.8634 1.0000 0.1366 0.9519 0.9519 0.0000 37 C 5.5541 6.0000 0.4459 4.0722 4.0722 0.0001 38 N 7.3025 7.0000 -0.3025 3.3820 3.3818 0.0002 39 C 6.2266 6.0000 -0.2266 3.8472 3.8472 0.0000 40 H 0.8216 1.0000 0.1784 0.9745 0.9745 0.0000 41 H 0.8552 1.0000 0.1448 0.9508 0.9508 0.0000 42 H 0.8440 1.0000 0.1560 0.9473 0.9473 0.0000 43 C 6.2088 6.0000 -0.2088 3.8525 3.8525 0.0000 44 H 0.8357 1.0000 0.1643 0.9544 0.9544 0.0000 45 H 0.8574 1.0000 0.1426 0.9520 0.9520 0.0000 46 H 0.8454 1.0000 0.1546 0.9496 0.9496 0.0000 47 N 7.2868 7.0000 -0.2868 3.4173 3.4170 0.0002 48 C 6.2026 6.0000 -0.2026 3.8582 3.8582 0.0000 49 H 0.8384 1.0000 0.1616 0.9549 0.9549 0.0000 50 H 0.8581 1.0000 0.1419 0.9514 0.9514 0.0000 51 H 0.8492 1.0000 0.1508 0.9522 0.9522 0.0000 52 C 6.2361 6.0000 -0.2361 3.8604 3.8604 0.0000 53 H 0.7916 1.0000 0.2084 0.9485 0.9485 0.0000 54 H 0.8337 1.0000 0.1663 0.9518 0.9518 0.0000 55 H 0.8567 1.0000 0.1433 0.9449 0.9449 0.0000 56 C 5.8328 6.0000 0.1672 3.9914 3.9914 0.0000 57 H 0.8745 1.0000 0.1255 0.9538 0.9538 0.0000 58 H 0.8747 1.0000 0.1253 0.9712 0.9712 -0.0000 59 C 5.9225 6.0000 0.0775 4.0247 4.0247 0.0000 60 H 0.8704 1.0000 0.1296 0.9494 0.9493 0.0000 61 H 0.8655 1.0000 0.1345 0.9533 0.9533 0.0000 62 C 5.5636 6.0000 0.4364 4.0733 4.0733 0.0001 63 N 7.3021 7.0000 -0.3021 3.3750 3.3748 0.0002 64 C 6.2247 6.0000 -0.2247 3.8467 3.8467 0.0000 65 H 0.8249 1.0000 0.1751 0.9810 0.9810 0.0000 66 H 0.8549 1.0000 0.1451 0.9505 0.9505 0.0000 67 H 0.8463 1.0000 0.1537 0.9481 0.9481 0.0000 68 C 6.2038 6.0000 -0.2038 3.8525 3.8525 0.0000 69 H 0.8405 1.0000 0.1595 0.9564 0.9564 0.0000 70 H 0.8583 1.0000 0.1417 0.9527 0.9527 0.0000 71 H 0.8480 1.0000 0.1520 0.9508 0.9508 0.0000 72 N 7.2904 7.0000 -0.2904 3.4129 3.4127 0.0002 73 C 6.2060 6.0000 -0.2060 3.8567 3.8567 0.0000 74 H 0.8342 1.0000 0.1658 0.9533 0.9533 0.0000 75 H 0.8582 1.0000 0.1418 0.9518 0.9518 0.0000 76 H 0.8505 1.0000 0.1495 0.9524 0.9524 0.0000 77 C 6.2237 6.0000 -0.2237 3.8565 3.8565 0.0000 78 H 0.7958 1.0000 0.2042 0.9560 0.9560 0.0000 79 H 0.8392 1.0000 0.1608 0.9498 0.9498 0.0000 80 H 0.8601 1.0000 0.1399 0.9453 0.9453 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.9090 B( 0-Fe, 2-N ) : 0.5208 B( 0-Fe, 3-N ) : 0.5240 B( 0-Fe, 4-N ) : 0.5309 B( 0-Fe, 5-N ) : 0.3102 B( 2-N , 34-C ) : 0.9780 B( 2-N , 37-C ) : 1.3450 B( 3-N , 9-C ) : 0.9727 B( 3-N , 12-C ) : 1.3390 B( 4-N , 59-C ) : 0.9812 B( 4-N , 62-C ) : 1.3517 B( 5-N , 6-C ) : 0.9848 B( 5-N , 31-C ) : 0.9822 B( 5-N , 56-C ) : 0.9757 B( 6-C , 7-H ) : 0.8731 B( 6-C , 8-H ) : 0.8524 B( 6-C , 9-C ) : 1.1713 B( 9-C , 10-H ) : 0.8684 B( 9-C , 11-H ) : 0.8437 B( 12-C , 13-N ) : 1.2555 B( 12-C , 22-N ) : 1.2799 B( 13-N , 14-C ) : 0.9858 B( 13-N , 18-C ) : 0.9761 B( 14-C , 15-H ) : 0.9235 B( 14-C , 16-H ) : 0.9329 B( 14-C , 17-H ) : 0.9330 B( 18-C , 19-H ) : 0.9425 B( 18-C , 20-H ) : 0.9385 B( 18-C , 21-H ) : 0.9377 B( 22-N , 23-C ) : 0.9812 B( 22-N , 27-C ) : 0.9871 B( 23-C , 24-H ) : 0.9400 B( 23-C , 25-H ) : 0.9393 B( 23-C , 26-H ) : 0.9367 B( 27-C , 28-H ) : 0.9015 B( 27-C , 29-H ) : 0.9197 B( 27-C , 30-H ) : 0.9305 B( 31-C , 32-H ) : 0.8735 B( 31-C , 33-H ) : 0.8542 B( 31-C , 34-C ) : 1.1728 B( 34-C , 35-H ) : 0.8702 B( 34-C , 36-H ) : 0.8418 B( 37-C , 38-N ) : 1.2606 B( 37-C , 47-N ) : 1.2805 B( 38-N , 39-C ) : 0.9850 B( 38-N , 43-C ) : 0.9751 B( 39-C , 40-H ) : 0.9273 B( 39-C , 41-H ) : 0.9336 B( 39-C , 42-H ) : 0.9335 B( 43-C , 44-H ) : 0.9416 B( 43-C , 45-H ) : 0.9378 B( 43-C , 46-H ) : 0.9371 B( 47-N , 48-C ) : 0.9817 B( 47-N , 52-C ) : 0.9883 B( 48-C , 49-H ) : 0.9410 B( 48-C , 50-H ) : 0.9386 B( 48-C , 51-H ) : 0.9361 B( 52-C , 53-H ) : 0.8971 B( 52-C , 54-H ) : 0.9175 B( 52-C , 55-H ) : 0.9295 B( 56-C , 57-H ) : 0.8771 B( 56-C , 58-H ) : 0.8492 B( 56-C , 59-C ) : 1.1822 B( 59-C , 60-H ) : 0.8666 B( 59-C , 61-H ) : 0.8397 B( 62-C , 63-N ) : 1.2561 B( 62-C , 72-N ) : 1.2773 B( 63-N , 64-C ) : 0.9837 B( 63-N , 68-C ) : 0.9759 B( 64-C , 65-H ) : 0.9253 B( 64-C , 66-H ) : 0.9338 B( 64-C , 67-H ) : 0.9329 B( 68-C , 69-H ) : 0.9440 B( 68-C , 70-H ) : 0.9371 B( 68-C , 71-H ) : 0.9382 B( 72-N , 73-C ) : 0.9827 B( 72-N , 77-C ) : 0.9895 B( 73-C , 74-H ) : 0.9384 B( 73-C , 75-H ) : 0.9386 B( 73-C , 76-H ) : 0.9366 B( 77-C , 78-H ) : 0.9012 B( 77-C , 79-H ) : 0.9207 B( 77-C , 80-H ) : 0.9299 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 5 min 44 sec Total time .... 344.587 sec Sum of individual times .... 339.532 sec ( 98.5%) Fock matrix formation .... 322.116 sec ( 93.5%) Split-RI-J .... 39.072 sec ( 12.1% of F) Chain of spheres X .... 229.199 sec ( 71.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 17.896 sec ( 5.6% of F) Basis function eval. .... 2.124 sec ( 11.9% of XC) Density eval. .... 4.158 sec ( 23.2% of XC) XC-Functional eval. .... 0.237 sec ( 1.3% of XC) XC-Potential eval. .... 4.319 sec ( 24.1% of XC) Diagonalization .... 6.083 sec ( 1.8%) Density matrix formation .... 0.367 sec ( 0.1%) Population analysis .... 0.425 sec ( 0.1%) Initial guess .... 0.944 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 .... 4.214 sec ( 1.2%) Grid generation .... 5.384 sec ( 1.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2711.351039576737 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 003_Freq_O.gbw Electron density file ... 003_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.000937, 0.011977 0.637365) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.11823 0.61661 -8.48077 Nuclear contribution : -0.04538 -0.59932 7.46375 ----------------------------------------- Total Dipole Moment : 0.07286 0.01729 -1.01703 ----------------------------------------- Magnitude (a.u.) : 1.01978 Magnitude (Debye) : 2.59208 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004467 0.004332 0.003172 Rotational constants in MHz : 133.913076 129.879970 95.084776 Dipole components along the rotational axes: x,y,z [a.u.] : -0.017425 0.072486 -1.017052 x,y,z [Debye]: -0.044290 0.184244 -2.585140 ************************************************************ * 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 ... 81 Basis set dimensions ... 693 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 ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 673.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.8 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.5 sec) IBatch 2 (of 4): done ( 24.2 sec) IBatch 3 (of 4): done ( 23.6 sec) IBatch 4 (of 4): done ( 23.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 17.6 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 3.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 232.9 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 335.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 6): IBatch 2 (of 6): IBatch 3 (of 6): IBatch 4 (of 6): IBatch 5 (of 6): IBatch 6 (of 6): done ( 678.2 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 74.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 34.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Hessian Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scfhess_mpi 003_Freq_O.scfhess.inp 003_Freq_O [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 003_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG3tren)]2+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 5 | 12> Fe 0.00541798787311 0.03592183931353 0.00543747795941 newGTO "def2-TZVPP" end | 13> O 0.01849604830125 0.04242771592682 1.6215289752977 newGTO "def2-TZVP" end | 14> N 1.99520827070301 0.09921225860337 -0.25024519296423 newGTO "def2-TZVP" end | 15> N -1.09903318307564 1.69814413103647 -0.26597163444324 newGTO "def2-TZVP" end | 16> N -0.91172819601969 -1.74132791689549 -0.25237172294277 newGTO "def2-TZVP" end | 17> N 0.01108486592947 0.0339939278224 -2.11297157051209 newGTO "def2-TZVP" end | 18> C -0.49019414643069 1.34957383777958 -2.5493732814217 | 19> H -0.82962431893387 1.29648767362171 -3.59850462997538 | 20> H 0.33823089391619 2.06862429747336 -2.49184631559853 | 21> C -1.59710700559412 1.79119223979411 -1.63020579098228 | 22> H -1.88673127756132 2.82487394566095 -1.87676420270675 | 23> H -2.49259057801869 1.16548745146126 -1.78554028876076 | 24> C -1.53657978572171 2.59193590697297 0.61806729109768 | 25> N -2.7599580490493 3.17407923730722 0.50311668371143 | 26> C -3.93471834383091 2.45381539621653 0.07761240754631 | 27> H -3.74815725881703 1.3731094965708 0.08332132728086 | 28> H -4.26696598529611 2.75826345070076 -0.93120088692523 | 29> H -4.75723499798332 2.66059234775505 0.78512255829821 | 30> C -2.96498663732328 4.5783070012094 0.77348505041611 | 31> H -1.99930796611667 5.08943500855389 0.88221940009683 | 32> H -3.56741586919554 4.7448029377626 1.68449473445974 | 33> H -3.50075270836297 5.03051349026125 -0.08015559587217 | 34> N -0.75505762481225 2.99904274568628 1.63937127034359 | 35> C -1.29470552484625 3.35868983170221 2.92878761513187 | 36> H -2.35348086918094 3.0736370448007 2.99333351815647 | 37> H -1.19855689988921 4.44123337901774 3.12921846639804 | 38> H -0.73924313047676 2.81360174499394 3.71160119987768 | 39> C 0.67808427634521 3.06340689854758 1.53458068947699 | 40> H 0.97133777411903 2.95450741491994 0.48330627066165 | 41> H 1.16499537173487 2.27183472384495 2.12638311454802 | 42> H 1.02291711188436 4.0464165281158 1.90393496196061 | 43> C 1.40265665936293 -0.1873907281795 -2.54704000225364 | 44> H 1.5338337631436 0.16079343721179 -3.58664616598733 | 45> H 1.60258175963749 -1.26666773631471 -2.51897020629898 | 46> C 2.34407004229159 0.51267637113375 -1.60180949679785 | 47> H 3.38131790193554 0.23131291587911 -1.84678986383092 | 48> H 2.26826432385796 1.60641210711153 -1.72977726480969 | 49> C 2.96779679410994 -0.02877253545158 0.64929704781453 | 50> N 4.10850682888705 0.70652798193558 0.59090288516333 | 51> C 4.12504103549211 2.09448061265007 0.2014262537728 | 52> H 3.10817189799957 2.50518591727979 0.19628411473508 | 53> H 4.57876817305568 2.24308090539583 -0.79484892091733 | 54> H 4.71754995578188 2.66603423442741 0.93680777834024 | 55> C 5.4012736659215 0.13292651737045 0.89058976917987 | 56> H 5.32481910647263 -0.96113046144838 0.95454518891358 | 57> H 5.82265075549761 0.52213977271918 1.83497935562028 | 58> H 6.09996468152535 0.38469566872463 0.07271411362666 | 59> N 2.87938838168439 -0.94174739849109 1.63951495379334 | 60> C 3.4143674450471 -0.70356732503952 2.95849415346127 | 61> H 3.70592885578669 0.34948066804365 3.06786827467357 | 62> H 4.28850101330817 -1.34466774837694 3.17222832686038 | 63> H 2.63225037327365 -0.92871569280195 3.70499041147352 | 64> C 2.20527515936251 -2.20043804623924 1.46795175836603 | 65> H 2.01365323225846 -2.36763619896396 0.40098291411276 | 66> H 1.2496549446441 -2.22708381352141 2.01658328362449 | 67> H 2.85415069806834 -3.01128933462414 1.84491102531311 | 68> C -0.87964923539275 -1.056249852307 -2.55048727662974 | 69> H -0.64516885786345 -1.34133401226507 -3.59101583085769 | 70> H -1.91256988506202 -0.68509747303701 -2.52484383657694 | 71> C -0.75036557552261 -2.22901149638774 -1.61437594751459 | 72> H -1.52170331759229 -2.97662030916942 -1.86100876868503 | 73> H 0.22643996660924 -2.72271699345623 -1.75784486819407 | 74> C -1.43963549762954 -2.55706050036242 0.65510136866993 | 75> N -1.38368645162364 -3.91123323996339 0.53715235358034 | 76> C -0.21834015842567 -4.62080056010038 0.07177981299092 | 77> H 0.64556898783235 -3.94912087444199 0.01325567928535 | 78> H -0.38093050273947 -5.08412445978445 -0.91765209215477 | 79> H 0.02420097801036 -5.42324621408296 0.79116392257987 | 80> C -2.51246763130723 -4.74343407106111 0.88473763798253 | 81> H -3.41205152026412 -4.1263893010642 1.01523289712393 | 82> H -2.33786889962724 -5.32507770787917 1.80842579947254 | 83> H -2.6971425694787 -5.45563175214025 0.0607283513866 | 84> N -2.10567951530984 -2.07332036919822 1.72660255522611 | 85> C -2.02129111770667 -2.70818634587527 3.02016243670175 | 86> H -1.25566493627201 -3.49582847539395 3.00866852989161 | 87> H -2.98593187496621 -3.14928455283656 3.32999860064277 | 88> H -1.72955144083903 -1.95267921130199 3.77104476516162 | 89> C -2.90226282161332 -0.87715155618115 1.67138974662642 | 90> H -3.03167160690624 -0.5745986865725 0.62533396223085 | 91> H -2.43570324731155 -0.04832977666039 2.22821318572905 | 92> H -3.89559460229232 -1.08714687077936 2.10840896793273 | 93> * | 94> | 95> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.005418 0.035922 0.005437 O 0.018496 0.042428 1.621529 N 1.995208 0.099212 -0.250245 N -1.099033 1.698144 -0.265972 N -0.911728 -1.741328 -0.252372 N 0.011085 0.033994 -2.112972 C -0.490194 1.349574 -2.549373 H -0.829624 1.296488 -3.598505 H 0.338231 2.068624 -2.491846 C -1.597107 1.791192 -1.630206 H -1.886731 2.824874 -1.876764 H -2.492591 1.165487 -1.785540 C -1.536580 2.591936 0.618067 N -2.759958 3.174079 0.503117 C -3.934718 2.453815 0.077612 H -3.748157 1.373109 0.083321 H -4.266966 2.758263 -0.931201 H -4.757235 2.660592 0.785123 C -2.964987 4.578307 0.773485 H -1.999308 5.089435 0.882219 H -3.567416 4.744803 1.684495 H -3.500753 5.030513 -0.080156 N -0.755058 2.999043 1.639371 C -1.294706 3.358690 2.928788 H -2.353481 3.073637 2.993334 H -1.198557 4.441233 3.129218 H -0.739243 2.813602 3.711601 C 0.678084 3.063407 1.534581 H 0.971338 2.954507 0.483306 H 1.164995 2.271835 2.126383 H 1.022917 4.046417 1.903935 C 1.402657 -0.187391 -2.547040 H 1.533834 0.160793 -3.586646 H 1.602582 -1.266668 -2.518970 C 2.344070 0.512676 -1.601809 H 3.381318 0.231313 -1.846790 H 2.268264 1.606412 -1.729777 C 2.967797 -0.028773 0.649297 N 4.108507 0.706528 0.590903 C 4.125041 2.094481 0.201426 H 3.108172 2.505186 0.196284 H 4.578768 2.243081 -0.794849 H 4.717550 2.666034 0.936808 C 5.401274 0.132927 0.890590 H 5.324819 -0.961130 0.954545 H 5.822651 0.522140 1.834979 H 6.099965 0.384696 0.072714 N 2.879388 -0.941747 1.639515 C 3.414367 -0.703567 2.958494 H 3.705929 0.349481 3.067868 H 4.288501 -1.344668 3.172228 H 2.632250 -0.928716 3.704990 C 2.205275 -2.200438 1.467952 H 2.013653 -2.367636 0.400983 H 1.249655 -2.227084 2.016583 H 2.854151 -3.011289 1.844911 C -0.879649 -1.056250 -2.550487 H -0.645169 -1.341334 -3.591016 H -1.912570 -0.685097 -2.524844 C -0.750366 -2.229011 -1.614376 H -1.521703 -2.976620 -1.861009 H 0.226440 -2.722717 -1.757845 C -1.439635 -2.557061 0.655101 N -1.383686 -3.911233 0.537152 C -0.218340 -4.620801 0.071780 H 0.645569 -3.949121 0.013256 H -0.380931 -5.084124 -0.917652 H 0.024201 -5.423246 0.791164 C -2.512468 -4.743434 0.884738 H -3.412052 -4.126389 1.015233 H -2.337869 -5.325078 1.808426 H -2.697143 -5.455632 0.060728 N -2.105680 -2.073320 1.726603 C -2.021291 -2.708186 3.020162 H -1.255665 -3.495828 3.008669 H -2.985932 -3.149285 3.329999 H -1.729551 -1.952679 3.771045 C -2.902263 -0.877152 1.671390 H -3.031672 -0.574599 0.625334 H -2.435703 -0.048330 2.228213 H -3.895595 -1.087147 2.108409 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.010239 0.067882 0.010275 1 O 8.0000 0 15.999 0.034952 0.080177 3.064246 2 N 7.0000 0 14.007 3.770397 0.187484 -0.472895 3 N 7.0000 0 14.007 -2.076872 3.209027 -0.502614 4 N 7.0000 0 14.007 -1.722917 -3.290633 -0.476913 5 N 7.0000 0 14.007 0.020947 0.064239 -3.992938 6 C 6.0000 0 12.011 -0.926333 2.550325 -4.817617 7 H 1.0000 0 1.008 -1.567763 2.450007 -6.800188 8 H 1.0000 0 1.008 0.639164 3.909133 -4.708907 9 C 6.0000 0 12.011 -3.018095 3.384863 -3.080642 10 H 1.0000 0 1.008 -3.565405 5.338238 -3.546570 11 H 1.0000 0 1.008 -4.710314 2.202452 -3.374182 12 C 6.0000 0 12.011 -2.903715 4.898049 1.167978 13 N 7.0000 0 14.007 -5.215565 5.998140 0.950753 14 C 6.0000 0 12.011 -7.435540 4.637039 0.146666 15 H 1.0000 0 1.008 -7.082991 2.594801 0.157454 16 H 1.0000 0 1.008 -8.063397 5.212363 -1.759715 17 H 1.0000 0 1.008 -8.989871 5.027791 1.483667 18 C 6.0000 0 12.011 -5.603013 8.651746 1.461675 19 H 1.0000 0 1.008 -3.778145 9.617638 1.667153 20 H 1.0000 0 1.008 -6.741439 8.966378 3.183234 21 H 1.0000 0 1.008 -6.615464 9.506293 -0.151472 22 N 7.0000 0 14.007 -1.426852 5.667369 3.097963 23 C 6.0000 0 12.011 -2.446639 6.347004 5.534606 24 H 1.0000 0 1.008 -4.447434 5.808332 5.656581 25 H 1.0000 0 1.008 -2.264944 8.392715 5.913366 26 H 1.0000 0 1.008 -1.396967 5.316937 7.013910 27 C 6.0000 0 12.011 1.281394 5.789000 2.899937 28 H 1.0000 0 1.008 1.835562 5.583210 0.913316 29 H 1.0000 0 1.008 2.201522 4.293145 4.018282 30 H 1.0000 0 1.008 1.933033 7.646619 3.597916 31 C 6.0000 0 12.011 2.650637 -0.354117 -4.813208 32 H 1.0000 0 1.008 2.898526 0.303856 -6.777779 33 H 1.0000 0 1.008 3.028441 -2.393655 -4.760164 34 C 6.0000 0 12.011 4.429650 0.968818 -3.026981 35 H 1.0000 0 1.008 6.389765 0.437118 -3.489927 36 H 1.0000 0 1.008 4.286398 3.035679 -3.268805 37 C 6.0000 0 12.011 5.608323 -0.054372 1.226994 38 N 7.0000 0 14.007 7.763953 1.335144 1.116645 39 C 6.0000 0 12.011 7.795198 3.957995 0.380640 40 H 1.0000 0 1.008 5.873594 4.734115 0.370923 41 H 1.0000 0 1.008 8.652618 4.238809 -1.502047 42 H 1.0000 0 1.008 8.914877 5.038075 1.770310 43 C 6.0000 0 12.011 10.206928 0.251195 1.682971 44 H 1.0000 0 1.008 10.062450 -1.816273 1.803829 45 H 1.0000 0 1.008 11.003215 0.986701 3.467608 46 H 1.0000 0 1.008 11.527263 0.726969 0.137410 47 N 7.0000 0 14.007 5.441255 -1.779645 3.098234 48 C 6.0000 0 12.011 6.452219 -1.329550 5.590744 49 H 1.0000 0 1.008 7.003191 0.660423 5.797431 50 H 1.0000 0 1.008 8.104092 -2.541054 5.994643 51 H 1.0000 0 1.008 4.974232 -1.755018 7.001417 52 C 6.0000 0 12.011 4.167366 -4.158225 2.774027 53 H 1.0000 0 1.008 3.805253 -4.474184 0.757748 54 H 1.0000 0 1.008 2.361506 -4.208578 3.810790 55 H 1.0000 0 1.008 5.393563 -5.690512 3.486377 56 C 6.0000 0 12.011 -1.662296 -1.996023 -4.819722 57 H 1.0000 0 1.008 -1.219192 -2.534754 -6.786036 58 H 1.0000 0 1.008 -3.614233 -1.294647 -4.771263 59 C 6.0000 0 12.011 -1.417985 -4.212221 -3.050728 60 H 1.0000 0 1.008 -2.875603 -5.624997 -3.516797 61 H 1.0000 0 1.008 0.427910 -5.145189 -3.321845 62 C 6.0000 0 12.011 -2.720517 -4.832144 1.237962 63 N 7.0000 0 14.007 -2.614788 -7.391160 1.015071 64 C 6.0000 0 12.011 -0.412603 -8.732048 0.135644 65 H 1.0000 0 1.008 1.219949 -7.462757 0.025050 66 H 1.0000 0 1.008 -0.719854 -9.607603 -1.734111 67 H 1.0000 0 1.008 0.045733 -10.248450 1.495083 68 C 6.0000 0 12.011 -4.747876 -8.963791 1.671912 69 H 1.0000 0 1.008 -6.447843 -7.797746 1.918512 70 H 1.0000 0 1.008 -4.417932 -10.062939 3.417429 71 H 1.0000 0 1.008 -5.096861 -10.309650 0.114760 72 N 7.0000 0 14.007 -3.979158 -3.918008 3.262806 73 C 6.0000 0 12.011 -3.819687 -5.117731 5.707280 74 H 1.0000 0 1.008 -2.372863 -6.606158 5.685560 75 H 1.0000 0 1.008 -5.642593 -5.951285 6.292785 76 H 1.0000 0 1.008 -3.268379 -3.690029 7.126242 77 C 6.0000 0 12.011 -5.484482 -1.657576 3.158469 78 H 1.0000 0 1.008 -5.729029 -1.085834 1.181710 79 H 1.0000 0 1.008 -4.602812 -0.091330 4.210713 80 H 1.0000 0 1.008 -7.361607 -2.054410 3.984316 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.616157507752 0.00000000 0.00000000 N 1 2 0 2.007148393873 96.84777000 0.00000000 N 1 2 3 2.014065103815 97.80872939 238.31705010 N 1 2 3 2.016491855338 97.76287082 119.10389975 N 1 2 3 2.118417505355 179.35777683 345.71101833 C 6 1 2 1.473932698939 107.11895752 265.24114166 H 7 6 1 1.103950890823 110.06127916 199.04177263 H 7 6 1 1.098467552027 108.19628049 80.94628892 C 4 1 2 1.455290457981 111.51674824 195.04931890 H 10 4 1 1.101440483344 111.09062199 199.75364662 H 10 4 1 1.103415659135 111.92956603 80.59831437 C 4 1 2 1.331103147803 130.15992672 6.83493992 N 13 4 1 1.359690727472 121.80923140 217.07063841 C 14 13 4 1.442184329416 122.95803823 39.48913667 H 15 14 13 1.096705462618 110.61195136 12.44253496 H 15 14 13 1.104889757506 112.13052462 250.39615980 H 15 14 13 1.104473162853 108.91232789 130.90088716 C 14 13 4 1.444642304738 121.87308399 220.92131849 H 19 14 13 1.098002866442 110.25494559 10.56859182 H 19 14 13 1.104798859849 112.22221616 248.68780422 H 19 14 13 1.104643989987 108.79143886 129.08716810 N 13 4 1 1.348916114569 121.00052285 39.86391941 C 23 13 4 1.443315763337 122.34238493 212.90543335 H 24 23 13 1.098374478349 110.38004035 10.53983610 H 24 23 13 1.105132397523 111.93678420 248.79262348 H 24 23 13 1.103837217298 108.80570204 129.34049655 C 23 13 4 1.438408675886 122.38431267 30.80921155 H 28 23 13 1.096829346410 109.37618404 12.27255542 H 28 23 13 1.101770862247 111.65623324 251.56169259 H 28 23 13 1.105278333675 109.04415135 131.35476573 C 6 1 2 1.474414672210 107.28114913 25.16904877 H 32 6 1 1.104183237175 109.99636543 200.59289770 H 32 6 1 1.097996730165 108.17472431 82.60033379 C 3 1 2 1.455810144017 111.39414198 197.47635634 H 35 3 1 1.102299367922 111.05899475 198.90531306 H 35 3 1 1.103802571456 111.87568804 79.46461258 C 3 1 2 1.330971369458 129.44148743 9.10703337 N 38 3 1 1.358416766881 122.17597952 217.76929083 C 39 38 3 1.441658049433 122.84525041 38.61757674 H 40 39 38 1.096689624110 110.55933152 13.09551661 H 40 39 38 1.104769019329 112.19966526 251.13414326 H 40 39 38 1.103868810079 108.94527190 131.47472931 C 39 38 3 1.445709847632 121.81807816 220.00386943 H 44 39 38 1.098588306999 110.17943549 11.38486568 H 44 39 38 1.104951266227 112.23613360 249.56233835 H 44 39 38 1.104752202444 108.76270707 129.95507067 N 38 3 1 1.349766887003 120.86385345 40.29513394 C 48 38 3 1.443134946837 122.31618549 214.41165972 H 49 48 38 1.098126053948 110.34828110 10.60402632 H 49 48 38 1.104898884443 111.98216269 248.87371778 H 49 48 38 1.104380172174 108.76026856 129.42949239 C 48 38 3 1.438111509328 122.35678923 32.20473846 H 53 48 38 1.096857647933 109.35094818 13.05205423 H 53 48 38 1.102232526375 111.60324780 252.11117349 H 53 48 38 1.104815625135 109.04747788 131.93385190 C 6 1 2 1.474265489140 107.20696618 145.43415455 H 57 6 1 1.104062361404 110.01871040 200.26240136 H 57 6 1 1.097878291601 108.14998436 82.50941732 C 5 1 2 1.455654037452 111.37592408 196.01943819 H 60 5 1 1.102138193589 111.04228695 200.53319970 H 60 5 1 1.103846690522 111.68776448 81.60293541 C 5 1 2 1.329516144627 129.35265756 5.61349160 N 63 5 1 1.360450688040 122.35871699 215.72188694 C 64 63 5 1.441557964985 123.44835727 40.70143793 H 65 64 63 1.095863900008 110.66063371 10.55164857 H 65 64 63 1.104572383777 112.12625819 248.63962333 H 65 64 63 1.104653215986 108.95473166 128.99832877 C 64 63 5 1.444825492861 121.35521794 220.40186389 H 69 64 63 1.098646637509 110.16832718 12.55638180 H 69 64 63 1.105438309917 112.37627625 250.79929750 H 69 64 63 1.104681707153 108.81426833 131.13213936 N 63 5 1 1.351197224974 121.15383973 38.09757215 C 73 63 5 1.443424184693 121.62684167 216.32779520 H 74 73 63 1.098497011277 110.28801506 8.25562007 H 74 73 63 1.105032971108 112.07425551 246.65543631 H 74 73 63 1.104412667730 108.89682872 126.92929922 C 73 63 5 1.438197916613 122.70668262 34.12332390 H 78 73 63 1.096593624223 109.35715021 11.25736780 H 78 73 63 1.102123278456 111.81436145 250.52735066 H 78 73 63 1.105346940309 108.93880894 130.14342993 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.054095078933 0.00000000 0.00000000 N 1 2 0 3.792960774561 96.84777000 0.00000000 N 1 2 3 3.806031462098 97.80872939 238.31705010 N 1 2 3 3.810617357871 97.76287082 119.10389975 N 1 2 3 4.003228922426 179.35777683 345.71101833 C 6 1 2 2.785329140825 107.11895752 265.24114166 H 7 6 1 2.086164848954 110.06127916 199.04177263 H 7 6 1 2.075802840330 108.19628049 80.94628892 C 4 1 2 2.750100410892 111.51674824 195.04931890 H 10 4 1 2.081420866333 111.09062199 199.75364662 H 10 4 1 2.085153407646 111.92956603 80.59831437 C 4 1 2 2.515420405348 130.15992672 6.83493992 N 13 4 1 2.569443101754 121.80923140 217.07063841 C 14 13 4 2.725333417229 122.95803823 39.48913667 H 15 14 13 2.072472973923 110.61195136 12.44253496 H 15 14 13 2.087939049860 112.13052462 250.39615980 H 15 14 13 2.087151800058 108.91232789 130.90088716 C 14 13 4 2.729978317431 121.87308399 220.92131849 H 19 14 13 2.074924711837 110.25494559 10.56859182 H 19 14 13 2.087767278184 112.22221616 248.68780422 H 19 14 13 2.087474616557 108.79143886 129.08716810 N 13 4 1 2.549082034168 121.00052285 39.86391941 C 23 13 4 2.727471517479 122.34238493 212.90543335 H 24 23 13 2.075626956568 110.38004035 10.53983610 H 24 23 13 2.088397573042 111.93678420 248.79262348 H 24 23 13 2.085950037123 108.80570204 129.34049655 C 23 13 4 2.718198466082 122.38431267 30.80921155 H 28 23 13 2.072707080363 109.37618404 12.27255542 H 28 23 13 2.082045191982 111.65623324 251.56169259 H 28 23 13 2.088673352403 109.04415135 131.35476573 C 6 1 2 2.786239938312 107.28114913 25.16904877 H 32 6 1 2.086603919928 109.99636543 200.59289770 H 32 6 1 2.074913115954 108.17472431 82.60033379 C 3 1 2 2.751082475177 111.39414198 197.47635634 H 35 3 1 2.083043922966 111.05899475 198.90531306 H 35 3 1 2.085884565969 111.87568804 79.46461258 C 3 1 2 2.515171380366 129.44148743 9.10703337 N 38 3 1 2.567035665131 122.17597952 217.76929083 C 39 38 3 2.724338892191 122.84525041 38.61757674 H 40 39 38 2.072443043480 110.55933152 13.09551661 H 40 39 38 2.087710887773 112.19966526 251.13414326 H 40 39 38 2.086009738827 108.94527190 131.47472931 C 39 38 3 2.731995681137 121.81807816 220.00386943 H 44 39 38 2.076031034157 110.17943549 11.38486568 H 44 39 38 2.088055284498 112.23613360 249.56233835 H 44 39 38 2.087679108466 108.76270707 129.95507067 N 38 3 1 2.550689761072 120.86385345 40.29513394 C 48 38 3 2.727129823813 122.31618549 214.41165972 H 49 48 38 2.075157502486 110.34828110 10.60402632 H 49 48 38 2.087956297272 111.98216269 248.87371778 H 49 48 38 2.086976073142 108.76026856 129.42949239 C 48 38 3 2.717636902671 122.35678923 32.20473846 H 53 48 38 2.072760562490 109.35094818 13.05205423 H 53 48 38 2.082917610750 111.60324780 252.11117349 H 53 48 38 2.087798959983 109.04747788 131.93385190 C 6 1 2 2.785958023166 107.20696618 145.43415455 H 57 6 1 2.086375497824 110.01871040 200.26240136 H 57 6 1 2.074689299503 108.14998436 82.50941732 C 5 1 2 2.750787476522 111.37592408 196.01943819 H 60 5 1 2.082739347619 111.04228695 200.53319970 H 60 5 1 2.085967938922 111.68776448 81.60293541 C 5 1 2 2.512421403972 129.35265756 5.61349160 N 63 5 1 2.570879219100 122.35871699 215.72188694 C 64 63 5 2.724149759994 123.44835727 40.70143793 H 65 64 63 2.070882651066 110.66063371 10.55164857 H 65 64 63 2.087339300431 112.12625819 248.63962333 H 65 64 63 2.087492051169 108.95473166 128.99832877 C 64 63 5 2.730324492815 121.35521794 220.40186389 H 69 64 63 2.076141262845 110.16832718 12.55638180 H 69 64 63 2.088975663688 112.37627625 250.79929750 H 69 64 63 2.087545891673 108.81426833 131.13213936 N 63 5 1 2.553392708115 121.15383973 38.09757215 C 73 63 5 2.727676404148 121.62684167 216.32779520 H 74 73 63 2.075858510245 110.28801506 8.25562007 H 74 73 63 2.088209684348 112.07425551 246.65543631 H 74 73 63 2.087037480844 108.89682872 126.92929922 C 73 63 5 2.717800188774 122.70668262 34.12332390 H 78 73 63 2.072261629986 109.35715021 11.25736780 H 78 73 63 2.082711162101 111.81436145 250.52735066 H 78 73 63 2.088803000153 108.93880894 130.14342993 --------------------- 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 C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Group 6 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8H basis set group => 5 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13N basis set group => 6 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17H basis set group => 5 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22N basis set group => 6 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38N basis set group => 6 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47N basis set group => 6 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63N basis set group => 6 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70H basis set group => 5 Atom 71H basis set group => 5 Atom 72N basis set group => 6 Atom 73C basis set group => 4 Atom 74H basis set group => 5 Atom 75H basis set group => 5 Atom 76H basis set group => 5 Atom 77C basis set group => 4 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 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 6C basis set group => 4 Atom 7H basis set group => 5 Atom 8H basis set group => 5 Atom 9C basis set group => 4 Atom 10H basis set group => 5 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13N basis set group => 3 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16H basis set group => 5 Atom 17H basis set group => 5 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22N basis set group => 3 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38N basis set group => 3 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47N basis set group => 3 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62C basis set group => 4 Atom 63N basis set group => 3 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70H basis set group => 5 Atom 71H basis set group => 5 Atom 72N basis set group => 3 Atom 73C basis set group => 4 Atom 74H basis set group => 5 Atom 75H basis set group => 5 Atom 76H basis set group => 5 Atom 77C basis set group => 4 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 Checking for AutoStart: The File: 003_Freq_O.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * 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 ... 655 # of primitive gaussian functions ... 1181 # of contracted shells ... 331 # of contracted basis functions ... 693 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1187 # of primitive gaussian functions ... 3115 # of contracted shells ... 743 # of contracted aux-basis functions ... 2185 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.15 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 ( 0.009 sec) 42140 of 54946 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.009 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.026 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.756 sec ( 0.029 min) One electron matrix time ... 0.618 sec ( 0.010 min) = 35.2% Schwartz matrix evaluation time ... 0.505 sec ( 0.008 min) = 28.8% Two index repulsion integral time ... 0.159 sec ( 0.003 min) = 9.0% Cholesky decomposition of V ... 0.416 sec ( 0.007 min) = 23.7% 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 .... 2185 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 003_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 5 Number of Electrons NEL .... 276 Basis Dimension Dim .... 693 Nuclear Repulsion ENuc .... 5007.4908984520 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.689e-04 Time for diagonalization ... 0.089 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.085 sec Total time needed ... 0.177 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 003_Freq_O.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.4 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) ... 94536 ( 0.0 sec) # of grid points (after weights+screening) ... 80727 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 80727 Total number of batches ... 1302 Average number of points per batch ... 62 Average number of grid points per atom ... 997 Average number of shells per batch ... 222.90 (67.34%) Average number of basis functions per batch ... 471.17 (67.99%) Average number of large shells per batch ... 148.86 (66.78%) Average number of large basis fcns per batch ... 318.11 (67.51%) Maximum spatial batch extension ... 5.22, 4.88, 3.75 au Average spatial batch extension ... 0.11, 0.11, 0.11 au Time for grid setup = 0.552 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) ... 34846 ( 0.0 sec) # of grid points (after weights+screening) ... 30043 ( 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 ... 30043 Total number of batches ... 509 Average number of points per batch ... 59 Average number of grid points per atom ... 371 Average number of shells per batch ... 231.97 (70.08%) Average number of basis functions per batch ... 497.12 (71.73%) Average number of large shells per batch ... 157.94 (68.09%) Average number of large basis fcns per batch ... 340.42 (68.48%) Maximum spatial batch extension ... 5.44, 4.47, 5.20 au Average spatial batch extension ... 0.16, 0.15, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 44774 ( 0.0 sec) # of grid points (after weights+screening) ... 38463 ( 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 ... 38463 Total number of batches ... 638 Average number of points per batch ... 60 Average number of grid points per atom ... 475 Average number of shells per batch ... 229.07 (69.21%) Average number of basis functions per batch ... 489.02 (70.57%) Average number of large shells per batch ... 155.44 (67.86%) Average number of large basis fcns per batch ... 334.51 (68.40%) Maximum spatial batch extension ... 4.32, 4.73, 4.40 au Average spatial batch extension ... 0.14, 0.14, 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) 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) ... 81612 ( 0.0 sec) # of grid points (after weights+screening) ... 69955 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 69955 Total number of batches ... 1137 Average number of points per batch ... 61 Average number of grid points per atom ... 864 Average number of shells per batch ... 224.26 (67.75%) Average number of basis functions per batch ... 476.07 (68.70%) Average number of large shells per batch ... 149.79 (66.79%) Average number of large basis fcns per batch ... 320.48 (67.32%) Maximum spatial batch extension ... 5.25, 4.88, 3.97 au Average spatial batch extension ... 0.12, 0.11, 0.11 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.901 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.4s) GEPOL surface points ... 2468 GEPOL Volume ... 4112.6228 GEPOL Surface-area ... 1648.2396 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.9s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2711.34950494 -2711.3495049408 0.000006 0.000006 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -2711.34950494 -0.0000000004 0.000006 0.000005 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 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) ... 371336 ( 0.0 sec) # of grid points (after weights+screening) ... 308150 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 308150 Total number of batches ... 4855 Average number of points per batch ... 63 Average number of grid points per atom ... 3804 Average number of shells per batch ... 214.54 (64.82%) Average number of basis functions per batch ... 449.44 (64.85%) Average number of large shells per batch ... 139.06 (64.82%) Average number of large basis fcns per batch ... 295.17 (65.68%) Maximum spatial batch extension ... 4.31, 3.98, 3.55 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 2.8 sec Final integration ... done ( 2.0 sec) Change in XC energy ... -0.001567701 Integrated number of electrons ... 276.000566891 Previous integrated no of electrons ... 275.989514029 Old exchange energy = -29.458844696 Eh New exchange energy = -29.458811776 Eh Exchange energy change after final integration = 0.000032920 Eh Total energy after final integration = -2711.351039523 Eh Final COS-X integration done in = 20.044 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2711.35103952 Eh -73779.61267 eV Components: Nuclear Repulsion : 5007.49089845 Eh 136260.75471 eV Electronic Energy : -7718.84193798 Eh -210040.36738 eV One Electron Energy: -13629.88042396 Eh -370887.90191 eV Two Electron Energy: 5911.03848599 Eh 160847.53453 eV CPCM Dielectric : -0.20060948 Eh -5.45886 eV Virial components: Potential Energy : -5409.86273179 Eh -147209.84894 eV Kinetic Energy : 2698.51169227 Eh 73430.23627 eV Virial Ratio : 2.00475794 DFT components: N(Alpha) : 140.000283133518 electrons N(Beta) : 136.000283757188 electrons N(Total) : 276.000566890706 electrons E(X) : -220.944344946156 Eh E(C) : -11.268910598450 Eh E(XC) : -232.213255544606 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03409086 Charge-correction : 0.00583992 Eh 0.15891 eV Free-energy (cav+disp) : 0.00708024 Eh 0.19266 eV Corrected G(solv) : -2711.33811937 Eh -73779.26109 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9907e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5829e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.7791e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1455e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (003_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (003_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (003_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 : 6.049292 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.049292 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.452580 -6951.2181 1 1.0000 -29.950646 -814.9985 2 1.0000 -25.852388 -703.4792 3 1.0000 -25.851606 -703.4580 4 1.0000 -25.851550 -703.4564 5 1.0000 -18.944849 -515.5155 6 1.0000 -14.226390 -387.1197 7 1.0000 -14.221198 -386.9785 8 1.0000 -14.220241 -386.9524 9 1.0000 -14.220109 -386.9488 10 1.0000 -14.220032 -386.9467 11 1.0000 -14.219953 -386.9446 12 1.0000 -14.218151 -386.8956 13 1.0000 -14.179991 -385.8572 14 1.0000 -14.179593 -385.8463 15 1.0000 -14.178702 -385.8221 16 1.0000 -10.172339 -276.8034 17 1.0000 -10.171816 -276.7892 18 1.0000 -10.171728 -276.7868 19 1.0000 -10.088638 -274.5258 20 1.0000 -10.088428 -274.5201 21 1.0000 -10.088109 -274.5114 22 1.0000 -10.085594 -274.4430 23 1.0000 -10.085375 -274.4370 24 1.0000 -10.084460 -274.4121 25 1.0000 -10.077797 -274.2308 26 1.0000 -10.077755 -274.2296 27 1.0000 -10.077525 -274.2234 28 1.0000 -10.076190 -274.1871 29 1.0000 -10.075562 -274.1700 30 1.0000 -10.075469 -274.1674 31 1.0000 -10.075251 -274.1615 32 1.0000 -10.075057 -274.1562 33 1.0000 -10.075012 -274.1550 34 1.0000 -10.073355 -274.1099 35 1.0000 -10.072003 -274.0731 36 1.0000 -10.071257 -274.0528 37 1.0000 -3.520606 -95.8006 38 1.0000 -2.313807 -62.9619 39 1.0000 -2.313658 -62.9578 40 1.0000 -2.308038 -62.8049 41 1.0000 -0.993853 -27.0441 42 1.0000 -0.992572 -27.0093 43 1.0000 -0.991934 -26.9919 44 1.0000 -0.952946 -25.9310 45 1.0000 -0.911459 -24.8021 46 1.0000 -0.911106 -24.7925 47 1.0000 -0.909720 -24.7547 48 1.0000 -0.887954 -24.1625 49 1.0000 -0.887632 -24.1537 50 1.0000 -0.887304 -24.1448 51 1.0000 -0.878324 -23.9004 52 1.0000 -0.763524 -20.7765 53 1.0000 -0.762983 -20.7618 54 1.0000 -0.731692 -19.9104 55 1.0000 -0.715787 -19.4775 56 1.0000 -0.715274 -19.4636 57 1.0000 -0.710664 -19.3381 58 1.0000 -0.701067 -19.0770 59 1.0000 -0.700464 -19.0606 60 1.0000 -0.698522 -19.0078 61 1.0000 -0.692918 -18.8553 62 1.0000 -0.692346 -18.8397 63 1.0000 -0.670042 -18.2328 64 1.0000 -0.645512 -17.5653 65 1.0000 -0.644897 -17.5485 66 1.0000 -0.641809 -17.4645 67 1.0000 -0.614529 -16.7222 68 1.0000 -0.614100 -16.7105 69 1.0000 -0.584991 -15.9184 70 1.0000 -0.544606 -14.8195 71 1.0000 -0.544382 -14.8134 72 1.0000 -0.541334 -14.7304 73 1.0000 -0.527609 -14.3570 74 1.0000 -0.525375 -14.2962 75 1.0000 -0.525078 -14.2881 76 1.0000 -0.521340 -14.1864 77 1.0000 -0.520944 -14.1756 78 1.0000 -0.504637 -13.7319 79 1.0000 -0.498073 -13.5532 80 1.0000 -0.497908 -13.5488 81 1.0000 -0.491017 -13.3613 82 1.0000 -0.480551 -13.0765 83 1.0000 -0.480484 -13.0746 84 1.0000 -0.473435 -12.8828 85 1.0000 -0.458523 -12.4770 86 1.0000 -0.457972 -12.4620 87 1.0000 -0.455990 -12.4081 88 1.0000 -0.452856 -12.3228 89 1.0000 -0.452622 -12.3165 90 1.0000 -0.448969 -12.2171 91 1.0000 -0.444452 -12.0941 92 1.0000 -0.443761 -12.0754 93 1.0000 -0.440937 -11.9985 94 1.0000 -0.434527 -11.8241 95 1.0000 -0.430388 -11.7114 96 1.0000 -0.429952 -11.6996 97 1.0000 -0.407528 -11.0894 98 1.0000 -0.407108 -11.0780 99 1.0000 -0.404890 -11.0176 100 1.0000 -0.403265 -10.9734 101 1.0000 -0.402638 -10.9563 102 1.0000 -0.401047 -10.9130 103 1.0000 -0.397193 -10.8082 104 1.0000 -0.396786 -10.7971 105 1.0000 -0.393832 -10.7167 106 1.0000 -0.393454 -10.7064 107 1.0000 -0.392971 -10.6933 108 1.0000 -0.390054 -10.6139 109 1.0000 -0.389784 -10.6066 110 1.0000 -0.385989 -10.5033 111 1.0000 -0.383928 -10.4472 112 1.0000 -0.383049 -10.4233 113 1.0000 -0.381215 -10.3734 114 1.0000 -0.378180 -10.2908 115 1.0000 -0.377607 -10.2752 116 1.0000 -0.377367 -10.2687 117 1.0000 -0.373104 -10.1527 118 1.0000 -0.372712 -10.1420 119 1.0000 -0.372220 -10.1286 120 1.0000 -0.366679 -9.9778 121 1.0000 -0.365964 -9.9584 122 1.0000 -0.364736 -9.9250 123 1.0000 -0.358765 -9.7625 124 1.0000 -0.350270 -9.5313 125 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72.8436 566 0.0000 2.697222 73.3951 567 0.0000 2.706119 73.6372 568 0.0000 2.709758 73.7363 569 0.0000 2.716200 73.9116 570 0.0000 2.719521 74.0019 571 0.0000 2.759378 75.0865 572 0.0000 2.774219 75.4903 573 0.0000 2.776216 75.5447 574 0.0000 2.778311 75.6017 575 0.0000 2.782653 75.7198 576 0.0000 2.783273 75.7367 577 0.0000 2.786177 75.8157 578 0.0000 2.840635 77.2976 579 0.0000 2.847438 77.4827 580 0.0000 2.876216 78.2658 581 0.0000 2.957420 80.4755 582 0.0000 2.958837 80.5140 583 0.0000 2.959472 80.5313 584 0.0000 2.965063 80.6835 585 0.0000 2.968252 80.7702 586 0.0000 2.989161 81.3392 587 0.0000 2.990744 81.3823 588 0.0000 2.999082 81.6092 589 0.0000 3.023045 82.2612 590 0.0000 3.025881 82.3384 591 0.0000 3.070939 83.5645 592 0.0000 3.121718 84.9463 593 0.0000 3.125319 85.0443 594 0.0000 3.126893 85.0871 595 0.0000 3.143900 85.5499 596 0.0000 3.197928 87.0200 597 0.0000 3.201020 87.1042 598 0.0000 3.234397 88.0124 599 0.0000 3.242013 88.2197 600 0.0000 3.243932 88.2719 601 0.0000 3.259089 88.6843 602 0.0000 3.267915 88.9245 603 0.0000 3.271636 89.0257 604 0.0000 3.375318 91.8471 605 0.0000 3.659957 99.5925 606 0.0000 3.716597 101.1337 607 0.0000 3.723519 101.3221 608 0.0000 3.785087 102.9975 609 0.0000 3.804334 103.5212 610 0.0000 3.813269 103.7643 611 0.0000 3.965133 107.8968 612 0.0000 4.031674 109.7074 613 0.0000 4.037640 109.8698 614 0.0000 4.051636 110.2506 615 0.0000 4.097186 111.4901 616 0.0000 4.099285 111.5472 617 0.0000 4.108549 111.7993 618 0.0000 4.133994 112.4917 619 0.0000 4.138209 112.6064 620 0.0000 4.142635 112.7268 621 0.0000 4.170789 113.4929 622 0.0000 4.173607 113.5696 623 0.0000 4.181822 113.7932 624 0.0000 4.248284 115.6017 625 0.0000 4.256326 115.8205 626 0.0000 4.258118 115.8693 627 0.0000 4.281110 116.4949 628 0.0000 4.299481 116.9948 629 0.0000 4.300472 117.0218 630 0.0000 4.360099 118.6443 631 0.0000 4.361691 118.6876 632 0.0000 4.370968 118.9401 633 0.0000 4.526516 123.1728 634 0.0000 4.529236 123.2468 635 0.0000 4.534370 123.3865 636 0.0000 4.633075 126.0724 637 0.0000 4.658971 126.7770 638 0.0000 4.687381 127.5501 639 0.0000 4.692995 127.7029 640 0.0000 4.715366 128.3116 641 0.0000 4.715759 128.3223 642 0.0000 4.759001 129.4990 643 0.0000 4.770343 129.8076 644 0.0000 4.773736 129.9000 645 0.0000 4.776188 129.9667 646 0.0000 4.814048 130.9969 647 0.0000 4.817439 131.0892 648 0.0000 4.963984 135.0769 649 0.0000 4.976940 135.4294 650 0.0000 4.980072 135.5146 651 0.0000 5.037028 137.0645 652 0.0000 5.040808 137.1674 653 0.0000 5.094122 138.6181 654 0.0000 5.121974 139.3760 655 0.0000 5.129393 139.5779 656 0.0000 5.132348 139.6583 657 0.0000 5.135142 139.7343 658 0.0000 5.170296 140.6909 659 0.0000 5.208558 141.7321 660 0.0000 5.212042 141.8269 661 0.0000 5.225238 142.1860 662 0.0000 5.229727 142.3081 663 0.0000 5.269237 143.3832 664 0.0000 5.330161 145.0411 665 0.0000 5.333678 145.1368 666 0.0000 5.849458 159.1719 667 0.0000 6.371989 173.3906 668 0.0000 6.376613 173.5165 669 0.0000 6.577177 178.9741 670 0.0000 6.581603 179.0945 671 0.0000 7.001535 190.5215 672 0.0000 8.457113 230.1297 673 0.0000 8.462949 230.2885 674 0.0000 8.463952 230.3158 675 0.0000 8.480177 230.7574 676 0.0000 8.501552 231.3390 677 0.0000 8.503846 231.4014 678 0.0000 8.597032 233.9371 679 0.0000 8.600178 234.0228 680 0.0000 8.765209 238.5135 681 0.0000 9.253934 251.8123 682 0.0000 9.257023 251.8964 683 0.0000 9.258025 251.9237 684 0.0000 9.482010 258.0186 685 0.0000 9.485991 258.1269 686 0.0000 9.547277 259.7946 687 0.0000 9.803944 266.7789 688 0.0000 32.010239 871.0429 689 0.0000 32.030752 871.6011 690 0.0000 32.032623 871.6520 691 0.0000 32.177261 875.5878 692 0.0000 43.835673 1192.8293 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.647716 2.996550 1 O : -0.426257 0.664459 2 N : -0.763180 0.084211 3 N : -0.766746 0.084728 4 N : -0.739466 0.086775 5 N : -0.911844 -0.052770 6 C : 0.162519 0.004154 7 H : 0.123988 -0.002749 8 H : 0.131155 0.000053 9 C : 0.091711 -0.004200 10 H : 0.124687 0.002425 11 H : 0.131805 0.002660 12 C : 0.453436 0.005040 13 N : -0.307358 0.015146 14 C : -0.232277 -0.001032 15 H : 0.187294 0.000043 16 H : 0.142298 0.000733 17 H : 0.156096 0.000949 18 C : -0.203402 0.000254 19 H : 0.160474 0.000022 20 H : 0.142738 0.000819 21 H : 0.153109 0.000625 22 N : -0.289931 0.015898 23 C : -0.202473 0.000118 24 H : 0.162741 -0.000024 25 H : 0.143517 0.000637 26 H : 0.148758 0.001115 27 C : -0.225001 0.000119 28 H : 0.204792 0.000551 29 H : 0.163386 0.001300 30 H : 0.140501 -0.000296 31 C : 0.161789 0.004100 32 H : 0.125080 -0.002743 33 H : 0.125862 0.000034 34 C : 0.090137 -0.004327 35 H : 0.125762 0.002523 36 H : 0.136635 0.002594 37 C : 0.445919 0.004730 38 N : -0.302488 0.015446 39 C : -0.226637 -0.001058 40 H : 0.178416 0.000068 41 H : 0.144759 0.000788 42 H : 0.156007 0.000979 43 C : -0.208771 0.000251 44 H : 0.164342 0.000027 45 H : 0.142551 0.000824 46 H : 0.154618 0.000614 47 N : -0.286797 0.016735 48 C : -0.202564 0.000074 49 H : 0.161609 -0.000015 50 H : 0.141923 0.000640 51 H : 0.150758 0.001178 52 C : -0.236121 -0.000268 53 H : 0.208361 0.000560 54 H : 0.166308 0.001515 55 H : 0.143303 -0.000279 56 C : 0.167247 0.004226 57 H : 0.125494 -0.002648 58 H : 0.125304 0.000021 59 C : 0.077456 -0.004044 60 H : 0.129607 0.002614 61 H : 0.134464 0.002451 62 C : 0.436353 0.004268 63 N : -0.302117 0.017135 64 C : -0.224694 -0.001183 65 H : 0.175114 0.000066 66 H : 0.145131 0.000789 67 H : 0.153692 0.001094 68 C : -0.203827 0.000113 69 H : 0.159546 0.000051 70 H : 0.141704 0.000949 71 H : 0.152043 0.000646 72 N : -0.290373 0.016592 73 C : -0.205995 0.000044 74 H : 0.165807 -0.000044 75 H : 0.141752 0.000623 76 H : 0.149543 0.001187 77 C : -0.223702 0.000116 78 H : 0.204234 0.000503 79 H : 0.160807 0.001302 80 H : 0.139862 -0.000174 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.627912 s : 6.627912 pz : 4.093919 p : 12.447865 px : 4.174239 py : 4.179707 dz2 : 0.999509 d : 6.261116 dxz : 1.414702 dyz : 1.413016 dx2y2 : 1.222074 dxy : 1.211816 f0 : 0.004957 f : 0.015234 f+1 : 0.003476 f-1 : 0.003445 f+2 : 0.000276 f-2 : 0.000276 f+3 : 0.001686 f-3 : 0.001118 g0 : 0.000062 g : 0.000157 g+1 : 0.000036 g-1 : 0.000036 g+2 : 0.000003 g-2 : 0.000002 g+3 : 0.000002 g-3 : 0.000000 g+4 : 0.000008 g-4 : 0.000007 1 O s : 3.879106 s : 3.879106 pz : 1.409887 p : 4.524829 px : 1.555789 py : 1.559154 dz2 : 0.007236 d : 0.020700 dxz : 0.006197 dyz : 0.006199 dx2y2 : 0.000539 dxy : 0.000529 f0 : 0.000594 f : 0.001622 f+1 : 0.000482 f-1 : 0.000481 f+2 : 0.000029 f-2 : 0.000029 f+3 : 0.000005 f-3 : 0.000003 2 N s : 3.657644 s : 3.657644 pz : 1.159300 p : 4.049757 px : 1.318578 py : 1.571879 dz2 : 0.013262 d : 0.051976 dxz : 0.014541 dyz : 0.010462 dx2y2 : 0.006767 dxy : 0.006944 f0 : 0.000683 f : 0.003804 f+1 : 0.000744 f-1 : 0.000500 f+2 : 0.000653 f-2 : 0.000443 f+3 : 0.000347 f-3 : 0.000434 3 N s : 3.665216 s : 3.665216 pz : 1.158639 p : 4.046039 px : 1.560245 py : 1.327155 dz2 : 0.013012 d : 0.051708 dxz : 0.012653 dyz : 0.012311 dx2y2 : 0.007950 dxy : 0.005783 f0 : 0.000666 f : 0.003782 f+1 : 0.000572 f-1 : 0.000652 f+2 : 0.000517 f-2 : 0.000566 f+3 : 0.000364 f-3 : 0.000445 4 N s : 3.656138 s : 3.656138 pz : 1.153938 p : 4.028342 px : 1.453083 py : 1.421320 dz2 : 0.012647 d : 0.051202 dxz : 0.010591 dyz : 0.014337 dx2y2 : 0.005713 dxy : 0.007914 f0 : 0.000677 f : 0.003784 f+1 : 0.000534 f-1 : 0.000705 f+2 : 0.000460 f-2 : 0.000636 f+3 : 0.000347 f-3 : 0.000426 5 N s : 3.567980 s : 3.567980 pz : 1.544158 p : 4.247116 px : 1.353287 py : 1.349670 dz2 : 0.011392 d : 0.093504 dxz : 0.017730 dyz : 0.017615 dx2y2 : 0.023288 dxy : 0.023479 f0 : 0.000385 f : 0.003244 f+1 : 0.000516 f-1 : 0.000520 f+2 : 0.000292 f-2 : 0.000288 f+3 : 0.000530 f-3 : 0.000714 6 C s : 2.881117 s : 2.881117 pz : 1.037518 p : 2.906241 px : 0.988352 py : 0.880371 dz2 : 0.012760 d : 0.050123 dxz : 0.007101 dyz : 0.007504 dx2y2 : 0.008561 dxy : 0.014197 7 H s : 0.876012 s : 0.876012 8 H s : 0.868845 s : 0.868845 9 C s : 2.879063 s : 2.879063 pz : 0.850084 p : 2.976420 px : 1.074498 py : 1.051839 dz2 : 0.015776 d : 0.052806 dxz : 0.012928 dyz : 0.008077 dx2y2 : 0.006979 dxy : 0.009046 10 H s : 0.875313 s : 0.875313 11 H s : 0.868195 s : 0.868195 12 C s : 2.815558 s : 2.815558 pz : 0.906818 p : 2.622364 px : 0.828907 py : 0.886638 dz2 : 0.017756 d : 0.108643 dxz : 0.030516 dyz : 0.020534 dx2y2 : 0.019530 dxy : 0.020305 13 N s : 3.402831 s : 3.402831 pz : 1.585846 p : 3.876072 px : 1.121225 py : 1.169001 dz2 : 0.002961 d : 0.028454 dxz : 0.004158 dyz : 0.004025 dx2y2 : 0.008668 dxy : 0.008643 14 C s : 3.127027 s : 3.127027 pz : 1.080765 p : 3.061298 px : 0.921014 py : 1.059520 dz2 : 0.009191 d : 0.043952 dxz : 0.013372 dyz : 0.003372 dx2y2 : 0.009795 dxy : 0.008222 15 H s : 0.812706 s : 0.812706 16 H s : 0.857702 s : 0.857702 17 H s : 0.843904 s : 0.843904 18 C s : 3.124721 s : 3.124721 pz : 1.097090 p : 3.034916 px : 1.115052 py : 0.822774 dz2 : 0.007390 d : 0.043766 dxz : 0.007727 dyz : 0.010320 dx2y2 : 0.010381 dxy : 0.007947 19 H s : 0.839526 s : 0.839526 20 H s : 0.857262 s : 0.857262 21 H s : 0.846891 s : 0.846891 22 N s : 3.400148 s : 3.400148 pz : 1.159817 p : 3.860864 px : 1.133124 py : 1.567922 dz2 : 0.007218 d : 0.028920 dxz : 0.008740 dyz : 0.004014 dx2y2 : 0.004147 dxy : 0.004800 23 C s : 3.120387 s : 3.120387 pz : 0.873362 p : 3.038358 px : 1.079748 py : 1.085248 dz2 : 0.012248 d : 0.043728 dxz : 0.008237 dyz : 0.010535 dx2y2 : 0.009011 dxy : 0.003698 24 H s : 0.837259 s : 0.837259 25 H s : 0.856483 s : 0.856483 26 H s : 0.851242 s : 0.851242 27 C s : 3.146304 s : 3.146304 pz : 1.126318 p : 3.034811 px : 0.828655 py : 1.079837 dz2 : 0.008591 d : 0.043886 dxz : 0.006781 dyz : 0.004687 dx2y2 : 0.012054 dxy : 0.011773 28 H s : 0.795208 s : 0.795208 29 H s : 0.836614 s : 0.836614 30 H s : 0.859499 s : 0.859499 31 C s : 2.881736 s : 2.881736 pz : 1.037390 p : 2.906493 px : 0.823733 py : 1.045369 dz2 : 0.012425 d : 0.049983 dxz : 0.010616 dyz : 0.004319 dx2y2 : 0.016067 dxy : 0.006556 32 H s : 0.874920 s : 0.874920 33 H s : 0.874138 s : 0.874138 34 C s : 2.877009 s : 2.877009 pz : 0.849979 p : 2.980215 px : 1.062825 py : 1.067411 dz2 : 0.015670 d : 0.052639 dxz : 0.010290 dyz : 0.010551 dx2y2 : 0.012279 dxy : 0.003850 35 H s : 0.874238 s : 0.874238 36 H s : 0.863365 s : 0.863365 37 C s : 2.815242 s : 2.815242 pz : 0.909364 p : 2.630097 px : 0.871337 py : 0.849396 dz2 : 0.017019 d : 0.108741 dxz : 0.030870 dyz : 0.020244 dx2y2 : 0.016671 dxy : 0.023938 38 N s : 3.400860 s : 3.400860 pz : 1.587503 p : 3.873120 px : 1.123119 py : 1.162498 dz2 : 0.002918 d : 0.028508 dxz : 0.004366 dyz : 0.003813 dx2y2 : 0.008557 dxy : 0.008854 39 C s : 3.126105 s : 3.126105 pz : 1.086337 p : 3.056644 px : 1.138690 py : 0.831617 dz2 : 0.008807 d : 0.043889 dxz : 0.005614 dyz : 0.011389 dx2y2 : 0.011042 dxy : 0.007037 40 H s : 0.821584 s : 0.821584 41 H s : 0.855241 s : 0.855241 42 H s : 0.843993 s : 0.843993 43 C s : 3.126195 s : 3.126195 pz : 1.095619 p : 3.038912 px : 0.873950 py : 1.069343 dz2 : 0.007757 d : 0.043664 dxz : 0.014464 dyz : 0.003222 dx2y2 : 0.010882 dxy : 0.007339 44 H s : 0.835658 s : 0.835658 45 H s : 0.857449 s : 0.857449 46 H s : 0.845382 s : 0.845382 47 N s : 3.397473 s : 3.397473 pz : 1.156443 p : 3.860421 px : 1.499577 py : 1.204401 dz2 : 0.007185 d : 0.028903 dxz : 0.004703 dyz : 0.008142 dx2y2 : 0.004708 dxy : 0.004165 48 C s : 3.122025 s : 3.122025 pz : 0.861819 p : 3.036775 px : 1.068581 py : 1.106374 dz2 : 0.012567 d : 0.043765 dxz : 0.013791 dyz : 0.004983 dx2y2 : 0.005963 dxy : 0.006461 49 H s : 0.838391 s : 0.838391 50 H s : 0.858077 s : 0.858077 51 H s : 0.849242 s : 0.849242 52 C s : 3.147032 s : 3.147032 pz : 1.122644 p : 3.045060 px : 1.040309 py : 0.882107 dz2 : 0.009044 d : 0.044029 dxz : 0.006021 dyz : 0.004851 dx2y2 : 0.011247 dxy : 0.012865 53 H s : 0.791639 s : 0.791639 54 H s : 0.833692 s : 0.833692 55 H s : 0.856697 s : 0.856697 56 C s : 2.879909 s : 2.879909 pz : 1.035484 p : 2.902911 px : 0.989197 py : 0.878230 dz2 : 0.012420 d : 0.049933 dxz : 0.004395 dyz : 0.010470 dx2y2 : 0.009308 dxy : 0.013341 57 H s : 0.874506 s : 0.874506 58 H s : 0.874696 s : 0.874696 59 C s : 2.875453 s : 2.875453 pz : 0.852942 p : 2.994463 px : 1.053602 py : 1.087919 dz2 : 0.015718 d : 0.052628 dxz : 0.008185 dyz : 0.012725 dx2y2 : 0.004486 dxy : 0.011514 60 H s : 0.870393 s : 0.870393 61 H s : 0.865536 s : 0.865536 62 C s : 2.817381 s : 2.817381 pz : 0.907313 p : 2.637722 px : 0.885956 py : 0.844453 dz2 : 0.018336 d : 0.108543 dxz : 0.016209 dyz : 0.036469 dx2y2 : 0.022856 dxy : 0.014673 63 N s : 3.400464 s : 3.400464 pz : 1.572054 p : 3.873197 px : 1.203737 py : 1.097406 dz2 : 0.003063 d : 0.028456 dxz : 0.003731 dyz : 0.004515 dx2y2 : 0.008692 dxy : 0.008456 64 C s : 3.123048 s : 3.123048 pz : 1.077866 p : 3.057610 px : 0.921639 py : 1.058106 dz2 : 0.008842 d : 0.044035 dxz : 0.006453 dyz : 0.010887 dx2y2 : 0.005620 dxy : 0.012234 65 H s : 0.824886 s : 0.824886 66 H s : 0.854869 s : 0.854869 67 H s : 0.846308 s : 0.846308 68 C s : 3.124796 s : 3.124796 pz : 1.091609 p : 3.035264 px : 0.923356 py : 1.020299 dz2 : 0.007396 d : 0.043766 dxz : 0.005302 dyz : 0.012972 dx2y2 : 0.005693 dxy : 0.012404 69 H s : 0.840454 s : 0.840454 70 H s : 0.858296 s : 0.858296 71 H s : 0.847957 s : 0.847957 72 N s : 3.395759 s : 3.395759 pz : 1.140217 p : 3.865798 px : 1.439528 py : 1.286053 dz2 : 0.007238 d : 0.028816 dxz : 0.005921 dyz : 0.007082 dx2y2 : 0.004332 dxy : 0.004243 73 C s : 3.123237 s : 3.123237 pz : 0.875699 p : 3.038921 px : 1.103489 py : 1.059733 dz2 : 0.011313 d : 0.043837 dxz : 0.007704 dyz : 0.012600 dx2y2 : 0.003386 dxy : 0.008834 74 H s : 0.834193 s : 0.834193 75 H s : 0.858248 s : 0.858248 76 H s : 0.850457 s : 0.850457 77 C s : 3.141932 s : 3.141932 pz : 1.129782 p : 3.037822 px : 0.992874 py : 0.915165 dz2 : 0.008276 d : 0.043948 dxz : 0.004517 dyz : 0.007180 dx2y2 : 0.012503 dxy : 0.011473 78 H s : 0.795766 s : 0.795766 79 H s : 0.839193 s : 0.839193 80 H s : 0.860138 s : 0.860138 SPIN 0 Fes : 0.043483 s : 0.043483 pz : 0.006313 p : 0.022988 px : 0.008578 py : 0.008097 dz2 : 0.171567 d : 2.929019 dxz : 0.603817 dyz : 0.606916 dx2y2 : 0.772019 dxy : 0.774700 f0 : -0.000018 f : 0.001096 f+1 : 0.000661 f-1 : 0.000651 f+2 : 0.000007 f-2 : 0.000006 f+3 : -0.000230 f-3 : 0.000019 g0 : -0.000024 g : -0.000036 g+1 : -0.000006 g-1 : -0.000006 g+2 : 0.000001 g-2 : 0.000001 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : -0.000000 1 O s : 0.017524 s : 0.017524 pz : -0.088252 p : 0.649167 px : 0.369839 py : 0.367580 dz2 : 0.000422 d : -0.002034 dxz : -0.001291 dyz : -0.001297 dx2y2 : 0.000067 dxy : 0.000065 f0 : -0.000067 f : -0.000199 f+1 : -0.000078 f-1 : -0.000078 f+2 : 0.000012 f-2 : 0.000012 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.018961 s : 0.018961 pz : 0.003185 p : 0.061780 px : 0.026209 py : 0.032385 dz2 : 0.000066 d : 0.003419 dxz : 0.000181 dyz : 0.000018 dx2y2 : 0.000895 dxy : 0.002259 f0 : 0.000015 f : 0.000051 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000015 f-2 : 0.000012 f+3 : 0.000002 f-3 : -0.000005 3 N s : 0.019561 s : 0.019561 pz : 0.003226 p : 0.061733 px : 0.037602 py : 0.020905 dz2 : 0.000044 d : 0.003386 dxz : 0.000128 dyz : 0.000108 dx2y2 : 0.002059 dxy : 0.001047 f0 : 0.000014 f : 0.000048 f+1 : 0.000014 f-1 : -0.000001 f+2 : 0.000012 f-2 : 0.000016 f+3 : 0.000000 f-3 : -0.000006 4 N s : 0.020167 s : 0.020167 pz : 0.003538 p : 0.063180 px : 0.024572 py : 0.035070 dz2 : 0.000057 d : 0.003375 dxz : 0.000029 dyz : 0.000209 dx2y2 : 0.001707 dxy : 0.001373 f0 : 0.000014 f : 0.000053 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000014 f-2 : 0.000014 f+3 : 0.000002 f-3 : -0.000004 5 N s : -0.009176 s : -0.009176 pz : -0.043308 p : -0.044889 px : -0.000780 py : -0.000801 dz2 : 0.000195 d : 0.001217 dxz : 0.000493 dyz : 0.000505 dx2y2 : 0.000011 dxy : 0.000012 f0 : 0.000011 f : 0.000078 f+1 : 0.000031 f-1 : 0.000031 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000003 f-3 : 0.000001 6 C s : 0.000071 s : 0.000071 pz : 0.001454 p : 0.004326 px : 0.001079 py : 0.001794 dz2 : -0.000125 d : -0.000243 dxz : -0.000033 dyz : -0.000072 dx2y2 : -0.000010 dxy : -0.000003 7 H s : -0.002749 s : -0.002749 8 H s : 0.000053 s : 0.000053 9 C s : -0.001108 s : -0.001108 pz : -0.002447 p : -0.003598 px : -0.000822 py : -0.000328 dz2 : 0.000127 d : 0.000506 dxz : 0.000212 dyz : 0.000126 dx2y2 : -0.000014 dxy : 0.000054 10 H s : 0.002425 s : 0.002425 11 H s : 0.002660 s : 0.002660 12 C s : 0.000679 s : 0.000679 pz : 0.001325 p : 0.003046 px : 0.002122 py : -0.000401 dz2 : 0.000221 d : 0.001315 dxz : 0.000344 dyz : 0.000107 dx2y2 : 0.000308 dxy : 0.000336 13 N s : 0.001118 s : 0.001118 pz : 0.010570 p : 0.014012 px : 0.001969 py : 0.001472 dz2 : -0.000008 d : 0.000016 dxz : 0.000004 dyz : 0.000005 dx2y2 : -0.000001 dxy : 0.000017 14 C s : -0.000205 s : -0.000205 pz : -0.000299 p : -0.000962 px : -0.000462 py : -0.000200 dz2 : 0.000034 d : 0.000135 dxz : 0.000087 dyz : 0.000007 dx2y2 : 0.000008 dxy : -0.000000 15 H s : 0.000043 s : 0.000043 16 H s : 0.000733 s : 0.000733 17 H s : 0.000949 s : 0.000949 18 C s : -0.000120 s : -0.000120 pz : -0.000211 p : 0.000255 px : -0.000124 py : 0.000590 dz2 : 0.000008 d : 0.000118 dxz : 0.000017 dyz : 0.000077 dx2y2 : 0.000003 dxy : 0.000012 19 H s : 0.000022 s : 0.000022 20 H s : 0.000819 s : 0.000819 21 H s : 0.000625 s : 0.000625 22 N s : 0.001101 s : 0.001101 pz : 0.003279 p : 0.014796 px : 0.001120 py : 0.010397 dz2 : 0.000010 d : 0.000001 dxz : 0.000008 dyz : -0.000010 dx2y2 : -0.000006 dxy : -0.000001 23 C s : -0.000149 s : -0.000149 pz : 0.000408 p : 0.000138 px : -0.000088 py : -0.000182 dz2 : 0.000029 d : 0.000129 dxz : 0.000004 dyz : 0.000081 dx2y2 : 0.000010 dxy : 0.000005 24 H s : -0.000024 s : -0.000024 25 H s : 0.000637 s : 0.000637 26 H s : 0.001115 s : 0.001115 27 C s : -0.000276 s : -0.000276 pz : 0.000539 p : 0.000326 px : -0.000551 py : 0.000338 dz2 : 0.000006 d : 0.000070 dxz : 0.000016 dyz : -0.000013 dx2y2 : -0.000012 dxy : 0.000073 28 H s : 0.000551 s : 0.000551 29 H s : 0.001300 s : 0.001300 30 H s : -0.000296 s : -0.000296 31 C s : 0.000011 s : 0.000011 pz : 0.001448 p : 0.004335 px : 0.002422 py : 0.000465 dz2 : -0.000122 d : -0.000246 dxz : -0.000106 dyz : -0.000003 dx2y2 : -0.000019 dxy : 0.000004 32 H s : -0.002743 s : -0.002743 33 H s : 0.000034 s : 0.000034 34 C s : -0.001017 s : -0.001017 pz : -0.002623 p : -0.003823 px : -0.000027 py : -0.001174 dz2 : 0.000146 d : 0.000514 dxz : 0.000182 dyz : 0.000144 dx2y2 : 0.000044 dxy : -0.000002 35 H s : 0.002523 s : 0.002523 36 H s : 0.002594 s : 0.002594 37 C s : 0.000722 s : 0.000722 pz : 0.001426 p : 0.002670 px : -0.001747 py : 0.002991 dz2 : 0.000231 d : 0.001338 dxz : -0.000020 dyz : 0.000476 dx2y2 : 0.000131 dxy : 0.000521 38 N s : 0.001121 s : 0.001121 pz : 0.010913 p : 0.014314 px : 0.001575 py : 0.001826 dz2 : -0.000010 d : 0.000012 dxz : 0.000013 dyz : -0.000002 dx2y2 : 0.000011 dxy : -0.000001 39 C s : -0.000213 s : -0.000213 pz : -0.000301 p : -0.000985 px : -0.000065 py : -0.000620 dz2 : 0.000029 d : 0.000140 dxz : 0.000011 dyz : 0.000093 dx2y2 : 0.000004 dxy : 0.000002 40 H s : 0.000068 s : 0.000068 41 H s : 0.000788 s : 0.000788 42 H s : 0.000979 s : 0.000979 43 C s : -0.000119 s : -0.000119 pz : -0.000222 p : 0.000251 px : 0.000346 py : 0.000127 dz2 : 0.000012 d : 0.000120 dxz : 0.000092 dyz : 0.000002 dx2y2 : 0.000005 dxy : 0.000009 44 H s : 0.000027 s : 0.000027 45 H s : 0.000824 s : 0.000824 46 H s : 0.000614 s : 0.000614 47 N s : 0.001156 s : 0.001156 pz : 0.003131 p : 0.015581 px : 0.010803 py : 0.001647 dz2 : 0.000010 d : -0.000002 dxz : -0.000007 dyz : 0.000005 dx2y2 : -0.000006 dxy : -0.000005 48 C s : -0.000157 s : -0.000157 pz : 0.000378 p : 0.000097 px : -0.000306 py : 0.000026 dz2 : 0.000025 d : 0.000134 dxz : 0.000090 dyz : 0.000006 dx2y2 : 0.000009 dxy : 0.000004 49 H s : -0.000015 s : -0.000015 50 H s : 0.000640 s : 0.000640 51 H s : 0.001178 s : 0.001178 52 C s : -0.000279 s : -0.000279 pz : 0.000312 p : -0.000058 px : 0.000188 py : -0.000559 dz2 : 0.000007 d : 0.000069 dxz : -0.000007 dyz : 0.000007 dx2y2 : 0.000066 dxy : -0.000004 53 H s : 0.000560 s : 0.000560 54 H s : 0.001515 s : 0.001515 55 H s : -0.000279 s : -0.000279 56 C s : 0.000129 s : 0.000129 pz : 0.001480 p : 0.004337 px : 0.000858 py : 0.001999 dz2 : -0.000118 d : -0.000239 dxz : -0.000020 dyz : -0.000086 dx2y2 : 0.000007 dxy : -0.000021 57 H s : -0.002648 s : -0.002648 58 H s : 0.000021 s : 0.000021 59 C s : -0.001034 s : -0.001034 pz : -0.002373 p : -0.003512 px : -0.000894 py : -0.000246 dz2 : 0.000127 d : 0.000502 dxz : 0.000117 dyz : 0.000219 dx2y2 : 0.000031 dxy : 0.000009 60 H s : 0.002614 s : 0.002614 61 H s : 0.002451 s : 0.002451 62 C s : 0.000562 s : 0.000562 pz : 0.001130 p : 0.002395 px : 0.001575 py : -0.000310 dz2 : 0.000244 d : 0.001312 dxz : 0.000366 dyz : 0.000102 dx2y2 : 0.000501 dxy : 0.000099 63 N s : 0.001238 s : 0.001238 pz : 0.011719 p : 0.015889 px : 0.002313 py : 0.001856 dz2 : -0.000009 d : 0.000008 dxz : -0.000004 dyz : 0.000013 dx2y2 : 0.000009 dxy : -0.000000 64 C s : -0.000249 s : -0.000249 pz : -0.000335 p : -0.001086 px : -0.000492 py : -0.000260 dz2 : 0.000040 d : 0.000152 dxz : 0.000044 dyz : 0.000057 dx2y2 : -0.000001 dxy : 0.000012 65 H s : 0.000066 s : 0.000066 66 H s : 0.000789 s : 0.000789 67 H s : 0.001094 s : 0.001094 68 C s : -0.000149 s : -0.000149 pz : -0.000256 p : 0.000129 px : 0.000444 py : -0.000059 dz2 : 0.000016 d : 0.000133 dxz : 0.000033 dyz : 0.000066 dx2y2 : 0.000018 dxy : 0.000001 69 H s : 0.000051 s : 0.000051 70 H s : 0.000949 s : 0.000949 71 H s : 0.000646 s : 0.000646 72 N s : 0.001119 s : 0.001119 pz : 0.002559 p : 0.015479 px : 0.007139 py : 0.005781 dz2 : 0.000005 d : -0.000006 dxz : -0.000005 dyz : 0.000002 dx2y2 : -0.000000 dxy : -0.000008 73 C s : -0.000148 s : -0.000148 pz : 0.000284 p : 0.000061 px : 0.000074 py : -0.000297 dz2 : 0.000018 d : 0.000131 dxz : 0.000057 dyz : 0.000045 dx2y2 : 0.000002 dxy : 0.000009 74 H s : -0.000044 s : -0.000044 75 H s : 0.000623 s : 0.000623 76 H s : 0.001187 s : 0.001187 77 C s : -0.000257 s : -0.000257 pz : 0.000463 p : 0.000298 px : -0.000083 py : -0.000082 dz2 : 0.000004 d : 0.000075 dxz : -0.000010 dyz : 0.000007 dx2y2 : 0.000054 dxy : 0.000020 78 H s : 0.000503 s : 0.000503 79 H s : 0.001302 s : 0.001302 80 H s : -0.000174 s : -0.000174 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.511744 2.979619 1 O : -0.138098 0.643490 2 N : -0.596230 0.089665 3 N : -0.598064 0.089541 4 N : -0.593498 0.090981 5 N : -0.665584 -0.032499 6 C : 0.077414 0.003418 7 H : 0.150285 -0.002151 8 H : 0.158435 0.000075 9 C : 0.067982 -0.001377 10 H : 0.151272 0.001750 11 H : 0.139663 0.001834 12 C : 0.339235 0.006887 13 N : -0.035198 0.014232 14 C : -0.248106 -0.000354 15 H : 0.139537 0.000043 16 H : 0.129587 0.000624 17 H : 0.138099 0.000763 18 C : -0.248443 0.000519 19 H : 0.140151 0.000043 20 H : 0.127586 0.000667 21 H : 0.135612 0.000519 22 N : -0.004412 0.014873 23 C : -0.246663 0.000437 24 H : 0.139550 0.000006 25 H : 0.128636 0.000593 26 H : 0.135160 0.000873 27 C : -0.231224 0.000701 28 H : 0.151120 0.000071 29 H : 0.138062 0.000480 30 H : 0.130869 -0.000175 31 C : 0.078010 0.003439 32 H : 0.150627 -0.002144 33 H : 0.156840 0.000067 34 C : 0.067504 -0.001452 35 H : 0.151389 0.001823 36 H : 0.142089 0.001795 37 C : 0.339891 0.006627 38 N : -0.032829 0.014543 39 C : -0.247315 -0.000364 40 H : 0.138192 0.000051 41 H : 0.130776 0.000670 42 H : 0.138598 0.000787 43 C : -0.249442 0.000506 44 H : 0.140956 0.000048 45 H : 0.128024 0.000672 46 H : 0.136245 0.000512 47 N : -0.003995 0.015691 48 C : -0.246199 0.000430 49 H : 0.139505 0.000010 50 H : 0.127940 0.000595 51 H : 0.135251 0.000918 52 C : -0.233259 0.000259 53 H : 0.150551 0.000106 54 H : 0.137676 0.000543 55 H : 0.132146 -0.000160 56 C : 0.077474 0.003424 57 H : 0.150670 -0.002066 58 H : 0.157280 0.000076 59 C : 0.065662 -0.001281 60 H : 0.152701 0.001893 61 H : 0.140789 0.001697 62 C : 0.337907 0.006601 63 N : -0.035395 0.015960 64 C : -0.247782 -0.000419 65 H : 0.137026 0.000046 66 H : 0.131050 0.000677 67 H : 0.137084 0.000871 68 C : -0.248819 0.000446 69 H : 0.139909 0.000061 70 H : 0.126835 0.000773 71 H : 0.135425 0.000538 72 N : -0.007203 0.015488 73 C : -0.247308 0.000375 74 H : 0.138857 0.000000 75 H : 0.127717 0.000581 76 H : 0.134516 0.000929 77 C : -0.231132 0.000738 78 H : 0.149410 0.000048 79 H : 0.136921 0.000518 80 H : 0.130244 -0.000091 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.292385 s : 6.292385 pz : 4.351477 p : 13.020399 px : 4.335461 py : 4.333461 dz2 : 1.305953 d : 7.158819 dxz : 1.526727 dyz : 1.524389 dx2y2 : 1.400935 dxy : 1.400815 f0 : 0.017367 f : 0.039763 f+1 : 0.007753 f-1 : 0.007651 f+2 : 0.000710 f-2 : 0.000707 f+3 : 0.003527 f-3 : 0.002047 g0 : 0.000176 g : 0.000379 g+1 : 0.000073 g-1 : 0.000072 g+2 : 0.000007 g-2 : 0.000007 g+3 : 0.000007 g-3 : 0.000001 g+4 : 0.000019 g-4 : 0.000017 1 O s : 3.624814 s : 3.624814 pz : 1.440406 p : 4.459812 px : 1.509096 py : 1.510310 dz2 : 0.023149 d : 0.049284 dxz : 0.012113 dyz : 0.012089 dx2y2 : 0.000967 dxy : 0.000965 f0 : 0.001898 f : 0.004188 f+1 : 0.001049 f-1 : 0.001048 f+2 : 0.000088 f-2 : 0.000087 f+3 : 0.000011 f-3 : 0.000008 2 N s : 3.217365 s : 3.217365 pz : 1.270687 p : 4.129755 px : 1.381937 py : 1.477132 dz2 : 0.065756 d : 0.228483 dxz : 0.072587 dyz : 0.036957 dx2y2 : 0.031029 dxy : 0.022154 f0 : 0.003832 f : 0.020627 f+1 : 0.004888 f-1 : 0.002328 f+2 : 0.003957 f-2 : 0.002831 f+3 : 0.001436 f-3 : 0.001355 3 N s : 3.219080 s : 3.219080 pz : 1.269382 p : 4.130403 px : 1.475144 py : 1.385877 dz2 : 0.065736 d : 0.227948 dxz : 0.049977 dyz : 0.059246 dx2y2 : 0.025341 dxy : 0.027648 f0 : 0.003834 f : 0.020634 f+1 : 0.002791 f-1 : 0.004436 f+2 : 0.003054 f-2 : 0.003651 f+3 : 0.001473 f-3 : 0.001393 4 N s : 3.220107 s : 3.220107 pz : 1.269073 p : 4.124756 px : 1.429063 py : 1.426620 dz2 : 0.066052 d : 0.228018 dxz : 0.041810 dyz : 0.068487 dx2y2 : 0.022179 dxy : 0.029490 f0 : 0.003916 f : 0.020617 f+1 : 0.003027 f-1 : 0.004232 f+2 : 0.003098 f-2 : 0.003667 f+3 : 0.001379 f-3 : 0.001297 5 N s : 3.198628 s : 3.198628 pz : 1.513295 p : 4.132063 px : 1.309233 py : 1.309535 dz2 : 0.046959 d : 0.313200 dxz : 0.047820 dyz : 0.047728 dx2y2 : 0.085323 dxy : 0.085370 f0 : 0.001466 f : 0.021694 f+1 : 0.002626 f-1 : 0.002631 f+2 : 0.003293 f-2 : 0.003281 f+3 : 0.003916 f-3 : 0.004482 6 C s : 2.831598 s : 2.831598 pz : 1.041954 p : 2.979416 px : 1.042925 py : 0.894537 dz2 : 0.027783 d : 0.111572 dxz : 0.017981 dyz : 0.015757 dx2y2 : 0.017909 dxy : 0.032142 7 H s : 0.849715 s : 0.849715 8 H s : 0.841565 s : 0.841565 9 C s : 2.820505 s : 2.820505 pz : 0.872292 p : 2.993966 px : 1.044739 py : 1.076936 dz2 : 0.031746 d : 0.117547 dxz : 0.031848 dyz : 0.017899 dx2y2 : 0.015142 dxy : 0.020913 10 H s : 0.848728 s : 0.848728 11 H s : 0.860337 s : 0.860337 12 C s : 2.710296 s : 2.710296 pz : 0.906942 p : 2.703462 px : 0.911839 py : 0.884682 dz2 : 0.041987 d : 0.247007 dxz : 0.069924 dyz : 0.043072 dx2y2 : 0.042284 dxy : 0.049741 13 N s : 3.058072 s : 3.058072 pz : 1.535407 p : 3.910673 px : 1.176515 py : 1.198751 dz2 : 0.005504 d : 0.066453 dxz : 0.008482 dyz : 0.007829 dx2y2 : 0.022506 dxy : 0.022133 14 C s : 2.946331 s : 2.946331 pz : 1.131420 p : 3.202797 px : 0.983594 py : 1.087783 dz2 : 0.020707 d : 0.098978 dxz : 0.030487 dyz : 0.006801 dx2y2 : 0.022301 dxy : 0.018681 15 H s : 0.860463 s : 0.860463 16 H s : 0.870413 s : 0.870413 17 H s : 0.861901 s : 0.861901 18 C s : 2.949633 s : 2.949633 pz : 1.141232 p : 3.199851 px : 1.146462 py : 0.912158 dz2 : 0.016352 d : 0.098959 dxz : 0.017658 dyz : 0.023181 dx2y2 : 0.023940 dxy : 0.017828 19 H s : 0.859849 s : 0.859849 20 H s : 0.872414 s : 0.872414 21 H s : 0.864388 s : 0.864388 22 N s : 3.051880 s : 3.051880 pz : 1.198377 p : 3.885226 px : 1.185286 py : 1.501564 dz2 : 0.017654 d : 0.067306 dxz : 0.022574 dyz : 0.007930 dx2y2 : 0.009837 dxy : 0.009311 23 C s : 2.947990 s : 2.947990 pz : 0.948730 p : 3.200038 px : 1.116963 py : 1.134345 dz2 : 0.028042 d : 0.098635 dxz : 0.018746 dyz : 0.023449 dx2y2 : 0.020986 dxy : 0.007413 24 H s : 0.860450 s : 0.860450 25 H s : 0.871364 s : 0.871364 26 H s : 0.864840 s : 0.864840 27 C s : 2.943412 s : 2.943412 pz : 1.143596 p : 3.188272 px : 0.911111 py : 1.133564 dz2 : 0.020041 d : 0.099540 dxz : 0.014702 dyz : 0.010434 dx2y2 : 0.027798 dxy : 0.026565 28 H s : 0.848880 s : 0.848880 29 H s : 0.861938 s : 0.861938 30 H s : 0.869131 s : 0.869131 31 C s : 2.831945 s : 2.831945 pz : 1.040906 p : 2.978748 px : 0.855881 py : 1.081961 dz2 : 0.026962 d : 0.111298 dxz : 0.025310 dyz : 0.009409 dx2y2 : 0.033426 dxy : 0.016191 32 H s : 0.849373 s : 0.849373 33 H s : 0.843160 s : 0.843160 34 C s : 2.820999 s : 2.820999 pz : 0.873791 p : 2.994440 px : 1.051656 py : 1.068993 dz2 : 0.031640 d : 0.117057 dxz : 0.025508 dyz : 0.023729 dx2y2 : 0.028562 dxy : 0.007618 35 H s : 0.848611 s : 0.848611 36 H s : 0.857911 s : 0.857911 37 C s : 2.709782 s : 2.709782 pz : 0.905396 p : 2.702976 px : 0.904962 py : 0.892619 dz2 : 0.039899 d : 0.247350 dxz : 0.063424 dyz : 0.049895 dx2y2 : 0.038367 dxy : 0.055765 38 N s : 3.058383 s : 3.058383 pz : 1.534832 p : 3.907877 px : 1.165240 py : 1.207805 dz2 : 0.005450 d : 0.066570 dxz : 0.008600 dyz : 0.007552 dx2y2 : 0.022132 dxy : 0.022836 39 C s : 2.946016 s : 2.946016 pz : 1.135463 p : 3.202285 px : 1.148573 py : 0.918250 dz2 : 0.019744 d : 0.099014 dxz : 0.012340 dyz : 0.025678 dx2y2 : 0.025623 dxy : 0.015629 40 H s : 0.861808 s : 0.861808 41 H s : 0.869224 s : 0.869224 42 H s : 0.861402 s : 0.861402 43 C s : 2.950081 s : 2.950081 pz : 1.139968 p : 3.200794 px : 0.949327 py : 1.111499 dz2 : 0.017295 d : 0.098567 dxz : 0.033352 dyz : 0.006487 dx2y2 : 0.025063 dxy : 0.016370 44 H s : 0.859044 s : 0.859044 45 H s : 0.871976 s : 0.871976 46 H s : 0.863755 s : 0.863755 47 N s : 3.051474 s : 3.051474 pz : 1.195539 p : 3.885210 px : 1.453650 py : 1.236022 dz2 : 0.017681 d : 0.067311 dxz : 0.010022 dyz : 0.020606 dx2y2 : 0.009896 dxy : 0.009106 48 C s : 2.948169 s : 2.948169 pz : 0.939648 p : 3.199261 px : 1.117046 py : 1.142566 dz2 : 0.028852 d : 0.098769 dxz : 0.031646 dyz : 0.010533 dx2y2 : 0.013096 dxy : 0.014641 49 H s : 0.860495 s : 0.860495 50 H s : 0.872060 s : 0.872060 51 H s : 0.864749 s : 0.864749 52 C s : 2.943024 s : 2.943024 pz : 1.140644 p : 3.190584 px : 1.094840 py : 0.955100 dz2 : 0.021143 d : 0.099652 dxz : 0.013455 dyz : 0.010200 dx2y2 : 0.025116 dxy : 0.029737 53 H s : 0.849449 s : 0.849449 54 H s : 0.862324 s : 0.862324 55 H s : 0.867854 s : 0.867854 56 C s : 2.831229 s : 2.831229 pz : 1.040891 p : 2.979952 px : 1.006694 py : 0.932367 dz2 : 0.026953 d : 0.111345 dxz : 0.008094 dyz : 0.026506 dx2y2 : 0.023337 dxy : 0.026455 57 H s : 0.849330 s : 0.849330 58 H s : 0.842720 s : 0.842720 59 C s : 2.820718 s : 2.820718 pz : 0.873708 p : 2.996570 px : 1.085353 py : 1.037509 dz2 : 0.031794 d : 0.117050 dxz : 0.017154 dyz : 0.032257 dx2y2 : 0.009586 dxy : 0.026258 60 H s : 0.847299 s : 0.847299 61 H s : 0.859211 s : 0.859211 62 C s : 2.710368 s : 2.710368 pz : 0.911045 p : 2.704802 px : 0.875692 py : 0.918065 dz2 : 0.044328 d : 0.246922 dxz : 0.037478 dyz : 0.078524 dx2y2 : 0.056564 dxy : 0.030028 63 N s : 3.058332 s : 3.058332 pz : 1.525069 p : 3.910587 px : 1.232040 py : 1.153478 dz2 : 0.005726 d : 0.066477 dxz : 0.007380 dyz : 0.009431 dx2y2 : 0.022036 dxy : 0.021905 64 C s : 2.945811 s : 2.945811 pz : 1.128461 p : 3.202726 px : 0.986599 py : 1.087665 dz2 : 0.019771 d : 0.099245 dxz : 0.014061 dyz : 0.024846 dx2y2 : 0.012347 dxy : 0.028221 65 H s : 0.862974 s : 0.862974 66 H s : 0.868950 s : 0.868950 67 H s : 0.862916 s : 0.862916 68 C s : 2.949791 s : 2.949791 pz : 1.136415 p : 3.200107 px : 0.995205 py : 1.068486 dz2 : 0.016381 d : 0.098921 dxz : 0.011274 dyz : 0.030113 dx2y2 : 0.012269 dxy : 0.028884 69 H s : 0.860091 s : 0.860091 70 H s : 0.873165 s : 0.873165 71 H s : 0.864575 s : 0.864575 72 N s : 3.051242 s : 3.051242 pz : 1.180903 p : 3.888811 px : 1.409409 py : 1.298499 dz2 : 0.018023 d : 0.067149 dxz : 0.013434 dyz : 0.017705 dx2y2 : 0.008293 dxy : 0.009694 73 C s : 2.948326 s : 2.948326 pz : 0.949891 p : 3.200127 px : 1.146650 py : 1.103586 dz2 : 0.025821 d : 0.098855 dxz : 0.016621 dyz : 0.029170 dx2y2 : 0.006910 dxy : 0.020333 74 H s : 0.861143 s : 0.861143 75 H s : 0.872283 s : 0.872283 76 H s : 0.865484 s : 0.865484 77 C s : 2.943038 s : 2.943038 pz : 1.144498 p : 3.188373 px : 1.055770 py : 0.988104 dz2 : 0.019267 d : 0.099722 dxz : 0.009850 dyz : 0.015970 dx2y2 : 0.028629 dxy : 0.026006 78 H s : 0.850590 s : 0.850590 79 H s : 0.863079 s : 0.863079 80 H s : 0.869756 s : 0.869756 SPIN 0 Fes : 0.005722 s : 0.005722 pz : 0.002510 p : 0.050499 px : 0.024051 py : 0.023939 dz2 : 0.157600 d : 2.919297 dxz : 0.609412 dyz : 0.612591 dx2y2 : 0.768498 dxy : 0.771195 f0 : -0.000216 f : 0.004103 f+1 : 0.002321 f-1 : 0.002298 f+2 : 0.000053 f-2 : 0.000044 f+3 : -0.000395 f-3 : -0.000002 g0 : -0.000028 g : -0.000003 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000002 g-2 : 0.000002 g+3 : -0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.009225 s : 0.009225 pz : -0.077813 p : 0.625491 px : 0.352849 py : 0.350454 dz2 : 0.001040 d : 0.007977 dxz : 0.003180 dyz : 0.003205 dx2y2 : 0.000282 dxy : 0.000272 f0 : 0.000058 f : 0.000797 f+1 : 0.000319 f-1 : 0.000322 f+2 : 0.000048 f-2 : 0.000049 f+3 : 0.000000 f-3 : -0.000000 2 N s : 0.011666 s : 0.011666 pz : 0.003924 p : 0.067195 px : 0.029683 py : 0.033588 dz2 : 0.000315 d : 0.010269 dxz : 0.000738 dyz : 0.000077 dx2y2 : 0.003858 dxy : 0.005280 f0 : 0.000067 f : 0.000534 f+1 : 0.000089 f-1 : 0.000006 f+2 : 0.000085 f-2 : 0.000032 f+3 : 0.000128 f-3 : 0.000127 3 N s : 0.011794 s : 0.011794 pz : 0.003800 p : 0.066997 px : 0.038884 py : 0.024313 dz2 : 0.000299 d : 0.010226 dxz : 0.000289 dyz : 0.000601 dx2y2 : 0.005208 dxy : 0.003828 f0 : 0.000070 f : 0.000525 f+1 : 0.000049 f-1 : 0.000049 f+2 : 0.000057 f-2 : 0.000062 f+3 : 0.000114 f-3 : 0.000124 4 N s : 0.012262 s : 0.012262 pz : 0.003901 p : 0.068012 px : 0.026556 py : 0.037555 dz2 : 0.000272 d : 0.010174 dxz : 0.000253 dyz : 0.000627 dx2y2 : 0.004452 dxy : 0.004570 f0 : 0.000068 f : 0.000533 f+1 : 0.000010 f-1 : 0.000094 f+2 : 0.000032 f-2 : 0.000089 f+3 : 0.000120 f-3 : 0.000121 5 N s : -0.003362 s : -0.003362 pz : -0.033726 p : -0.035253 px : -0.000765 py : -0.000763 dz2 : 0.001479 d : 0.005797 dxz : 0.001945 dyz : 0.001969 dx2y2 : 0.000202 dxy : 0.000202 f0 : 0.000035 f : 0.000319 f+1 : 0.000127 f-1 : 0.000128 f+2 : 0.000016 f-2 : 0.000016 f+3 : 0.000001 f-3 : -0.000003 6 C s : 0.000640 s : 0.000640 pz : 0.000987 p : 0.003447 px : 0.001029 py : 0.001431 dz2 : -0.000303 d : -0.000669 dxz : -0.000101 dyz : -0.000207 dx2y2 : -0.000035 dxy : -0.000023 7 H s : -0.002151 s : -0.002151 8 H s : 0.000075 s : 0.000075 9 C s : -0.000135 s : -0.000135 pz : -0.001882 p : -0.002628 px : -0.000510 py : -0.000236 dz2 : 0.000273 d : 0.001385 dxz : 0.000660 dyz : 0.000301 dx2y2 : -0.000010 dxy : 0.000162 10 H s : 0.001750 s : 0.001750 11 H s : 0.001834 s : 0.001834 12 C s : -0.000128 s : -0.000128 pz : 0.002836 p : 0.003826 px : 0.000975 py : 0.000014 dz2 : 0.000468 d : 0.003189 dxz : 0.000752 dyz : 0.000295 dx2y2 : 0.000677 dxy : 0.000997 13 N s : 0.001204 s : 0.001204 pz : 0.009730 p : 0.012949 px : 0.001740 py : 0.001479 dz2 : 0.000011 d : 0.000079 dxz : 0.000021 dyz : 0.000015 dx2y2 : -0.000017 dxy : 0.000049 14 C s : -0.000109 s : -0.000109 pz : -0.000172 p : -0.000607 px : -0.000310 py : -0.000126 dz2 : 0.000082 d : 0.000361 dxz : 0.000223 dyz : 0.000020 dx2y2 : 0.000021 dxy : 0.000016 15 H s : 0.000043 s : 0.000043 16 H s : 0.000624 s : 0.000624 17 H s : 0.000763 s : 0.000763 18 C s : -0.000031 s : -0.000031 pz : -0.000110 p : 0.000231 px : -0.000107 py : 0.000449 dz2 : 0.000029 d : 0.000319 dxz : 0.000046 dyz : 0.000174 dx2y2 : 0.000027 dxy : 0.000044 19 H s : 0.000043 s : 0.000043 20 H s : 0.000667 s : 0.000667 21 H s : 0.000519 s : 0.000519 22 N s : 0.000817 s : 0.000817 pz : 0.003118 p : 0.014007 px : 0.000681 py : 0.010207 dz2 : 0.000049 d : 0.000049 dxz : 0.000007 dyz : -0.000015 dx2y2 : 0.000012 dxy : -0.000003 23 C s : -0.000068 s : -0.000068 pz : 0.000290 p : 0.000166 px : -0.000043 py : -0.000082 dz2 : 0.000123 d : 0.000339 dxz : 0.000012 dyz : 0.000166 dx2y2 : 0.000025 dxy : 0.000013 24 H s : 0.000006 s : 0.000006 25 H s : 0.000593 s : 0.000593 26 H s : 0.000873 s : 0.000873 27 C s : -0.000092 s : -0.000092 pz : 0.000482 p : 0.000580 px : -0.000341 py : 0.000439 dz2 : 0.000028 d : 0.000213 dxz : 0.000041 dyz : -0.000022 dx2y2 : -0.000011 dxy : 0.000177 28 H s : 0.000071 s : 0.000071 29 H s : 0.000480 s : 0.000480 30 H s : -0.000175 s : -0.000175 31 C s : 0.000621 s : 0.000621 pz : 0.001026 p : 0.003491 px : 0.002023 py : 0.000442 dz2 : -0.000292 d : -0.000673 dxz : -0.000302 dyz : -0.000015 dx2y2 : -0.000065 dxy : 0.000001 32 H s : -0.002144 s : -0.002144 33 H s : 0.000067 s : 0.000067 34 C s : -0.000100 s : -0.000100 pz : -0.001999 p : -0.002752 px : -0.000002 py : -0.000751 dz2 : 0.000311 d : 0.001400 dxz : 0.000515 dyz : 0.000418 dx2y2 : 0.000154 dxy : 0.000002 35 H s : 0.001823 s : 0.001823 36 H s : 0.001795 s : 0.001795 37 C s : -0.000150 s : -0.000150 pz : 0.002967 p : 0.003523 px : -0.001082 py : 0.001638 dz2 : 0.000469 d : 0.003254 dxz : -0.000009 dyz : 0.001098 dx2y2 : 0.000489 dxy : 0.001206 38 N s : 0.001237 s : 0.001237 pz : 0.010068 p : 0.013238 px : 0.001565 py : 0.001605 dz2 : 0.000009 d : 0.000068 dxz : 0.000038 dyz : 0.000006 dx2y2 : 0.000032 dxy : -0.000017 39 C s : -0.000112 s : -0.000112 pz : -0.000171 p : -0.000627 px : -0.000010 py : -0.000446 dz2 : 0.000072 d : 0.000375 dxz : 0.000034 dyz : 0.000234 dx2y2 : 0.000028 dxy : 0.000006 40 H s : 0.000051 s : 0.000051 41 H s : 0.000670 s : 0.000670 42 H s : 0.000787 s : 0.000787 43 C s : -0.000040 s : -0.000040 pz : -0.000118 p : 0.000224 px : 0.000200 py : 0.000142 dz2 : 0.000039 d : 0.000322 dxz : 0.000211 dyz : 0.000006 dx2y2 : 0.000037 dxy : 0.000029 44 H s : 0.000048 s : 0.000048 45 H s : 0.000672 s : 0.000672 46 H s : 0.000512 s : 0.000512 47 N s : 0.000844 s : 0.000844 pz : 0.002973 p : 0.014804 px : 0.010270 py : 0.001562 dz2 : 0.000050 d : 0.000043 dxz : -0.000017 dyz : 0.000006 dx2y2 : -0.000010 dxy : 0.000014 48 C s : -0.000064 s : -0.000064 pz : 0.000266 p : 0.000142 px : -0.000184 py : 0.000060 dz2 : 0.000117 d : 0.000353 dxz : 0.000182 dyz : 0.000022 dx2y2 : 0.000019 dxy : 0.000012 49 H s : 0.000010 s : 0.000010 50 H s : 0.000595 s : 0.000595 51 H s : 0.000918 s : 0.000918 52 C s : -0.000136 s : -0.000136 pz : 0.000292 p : 0.000173 px : 0.000204 py : -0.000324 dz2 : 0.000032 d : 0.000223 dxz : -0.000004 dyz : 0.000020 dx2y2 : 0.000160 dxy : 0.000015 53 H s : 0.000106 s : 0.000106 54 H s : 0.000543 s : 0.000543 55 H s : -0.000160 s : -0.000160 56 C s : 0.000639 s : 0.000639 pz : 0.001020 p : 0.003441 px : 0.000667 py : 0.001754 dz2 : -0.000287 d : -0.000655 dxz : -0.000062 dyz : -0.000245 dx2y2 : 0.000008 dxy : -0.000069 57 H s : -0.002066 s : -0.002066 58 H s : 0.000076 s : 0.000076 59 C s : -0.000124 s : -0.000124 pz : -0.001843 p : -0.002541 px : -0.000562 py : -0.000135 dz2 : 0.000272 d : 0.001383 dxz : 0.000272 dyz : 0.000688 dx2y2 : 0.000083 dxy : 0.000068 60 H s : 0.001893 s : 0.001893 61 H s : 0.001697 s : 0.001697 62 C s : -0.000142 s : -0.000142 pz : 0.002665 p : 0.003564 px : 0.001289 py : -0.000389 dz2 : 0.000528 d : 0.003179 dxz : 0.000854 dyz : 0.000222 dx2y2 : 0.001295 dxy : 0.000279 63 N s : 0.001253 s : 0.001253 pz : 0.010770 p : 0.014647 px : 0.002199 py : 0.001678 dz2 : 0.000008 d : 0.000060 dxz : 0.000001 dyz : 0.000036 dx2y2 : 0.000017 dxy : -0.000002 64 C s : -0.000130 s : -0.000130 pz : -0.000193 p : -0.000694 px : -0.000344 py : -0.000157 dz2 : 0.000098 d : 0.000404 dxz : 0.000111 dyz : 0.000151 dx2y2 : 0.000004 dxy : 0.000040 65 H s : 0.000046 s : 0.000046 66 H s : 0.000677 s : 0.000677 67 H s : 0.000871 s : 0.000871 68 C s : -0.000057 s : -0.000057 pz : -0.000136 p : 0.000144 px : 0.000389 py : -0.000109 dz2 : 0.000050 d : 0.000359 dxz : 0.000072 dyz : 0.000157 dx2y2 : 0.000048 dxy : 0.000032 69 H s : 0.000061 s : 0.000061 70 H s : 0.000773 s : 0.000773 71 H s : 0.000538 s : 0.000538 72 N s : 0.000817 s : 0.000817 pz : 0.002401 p : 0.014640 px : 0.007144 py : 0.005095 dz2 : 0.000041 d : 0.000031 dxz : -0.000013 dyz : -0.000005 dx2y2 : 0.000010 dxy : -0.000002 73 C s : -0.000084 s : -0.000084 pz : 0.000177 p : 0.000111 px : 0.000127 py : -0.000193 dz2 : 0.000089 d : 0.000347 dxz : 0.000140 dyz : 0.000090 dx2y2 : 0.000008 dxy : 0.000020 74 H s : 0.000000 s : 0.000000 75 H s : 0.000581 s : 0.000581 76 H s : 0.000929 s : 0.000929 77 C s : -0.000065 s : -0.000065 pz : 0.000385 p : 0.000575 px : 0.000178 py : 0.000011 dz2 : 0.000024 d : 0.000229 dxz : -0.000016 dyz : 0.000022 dx2y2 : 0.000143 dxy : 0.000056 78 H s : 0.000048 s : 0.000048 79 H s : 0.000518 s : 0.000518 80 H s : -0.000091 s : -0.000091 ***************************** * 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 25.3523 26.0000 0.6477 6.7954 4.6321 2.1633 1 O 8.4263 8.0000 -0.4263 2.3539 2.0659 0.2880 2 N 7.7632 7.0000 -0.7632 3.0966 3.0918 0.0048 3 N 7.7667 7.0000 -0.7667 3.0908 3.0860 0.0048 4 N 7.7395 7.0000 -0.7395 3.1092 3.1042 0.0050 5 N 7.9118 7.0000 -0.9118 3.5372 3.5350 0.0022 6 C 5.8375 6.0000 0.1625 3.9932 3.9932 0.0000 7 H 0.8760 1.0000 0.1240 0.9542 0.9542 0.0000 8 H 0.8688 1.0000 0.1312 0.9674 0.9674 -0.0000 9 C 5.9083 6.0000 0.0917 4.0096 4.0096 0.0000 10 H 0.8753 1.0000 0.1247 0.9514 0.9514 0.0000 11 H 0.8682 1.0000 0.1318 0.9536 0.9536 0.0000 12 C 5.5466 6.0000 0.4534 4.0502 4.0502 0.0001 13 N 7.3074 7.0000 -0.3074 3.3790 3.3789 0.0002 14 C 6.2323 6.0000 -0.2323 3.8455 3.8455 0.0000 15 H 0.8127 1.0000 0.1873 0.9722 0.9722 0.0000 16 H 0.8577 1.0000 0.1423 0.9513 0.9513 0.0000 17 H 0.8439 1.0000 0.1561 0.9471 0.9471 0.0000 18 C 6.2034 6.0000 -0.2034 3.8537 3.8537 0.0000 19 H 0.8395 1.0000 0.1605 0.9551 0.9551 0.0000 20 H 0.8573 1.0000 0.1427 0.9515 0.9515 0.0000 21 H 0.8469 1.0000 0.1531 0.9496 0.9496 0.0000 22 N 7.2899 7.0000 -0.2899 3.4142 3.4140 0.0002 23 C 6.2025 6.0000 -0.2025 3.8583 3.8583 0.0000 24 H 0.8373 1.0000 0.1627 0.9545 0.9545 0.0000 25 H 0.8565 1.0000 0.1435 0.9516 0.9516 0.0000 26 H 0.8512 1.0000 0.1488 0.9531 0.9531 0.0000 27 C 6.2250 6.0000 -0.2250 3.8587 3.8587 0.0000 28 H 0.7952 1.0000 0.2048 0.9503 0.9503 0.0000 29 H 0.8366 1.0000 0.1634 0.9470 0.9470 0.0000 30 H 0.8595 1.0000 0.1405 0.9454 0.9454 0.0000 31 C 5.8382 6.0000 0.1618 3.9939 3.9939 0.0000 32 H 0.8749 1.0000 0.1251 0.9543 0.9543 0.0000 33 H 0.8741 1.0000 0.1259 0.9709 0.9709 -0.0000 34 C 5.9099 6.0000 0.0901 4.0109 4.0109 0.0000 35 H 0.8742 1.0000 0.1258 0.9512 0.9512 0.0000 36 H 0.8634 1.0000 0.1366 0.9519 0.9519 0.0000 37 C 5.5541 6.0000 0.4459 4.0722 4.0722 0.0001 38 N 7.3025 7.0000 -0.3025 3.3820 3.3818 0.0002 39 C 6.2266 6.0000 -0.2266 3.8472 3.8472 0.0000 40 H 0.8216 1.0000 0.1784 0.9745 0.9745 0.0000 41 H 0.8552 1.0000 0.1448 0.9508 0.9508 0.0000 42 H 0.8440 1.0000 0.1560 0.9473 0.9473 0.0000 43 C 6.2088 6.0000 -0.2088 3.8525 3.8525 0.0000 44 H 0.8357 1.0000 0.1643 0.9544 0.9544 0.0000 45 H 0.8574 1.0000 0.1426 0.9520 0.9520 0.0000 46 H 0.8454 1.0000 0.1546 0.9496 0.9496 0.0000 47 N 7.2868 7.0000 -0.2868 3.4173 3.4170 0.0002 48 C 6.2026 6.0000 -0.2026 3.8582 3.8582 0.0000 49 H 0.8384 1.0000 0.1616 0.9549 0.9549 0.0000 50 H 0.8581 1.0000 0.1419 0.9514 0.9514 0.0000 51 H 0.8492 1.0000 0.1508 0.9522 0.9522 0.0000 52 C 6.2361 6.0000 -0.2361 3.8604 3.8604 0.0000 53 H 0.7916 1.0000 0.2084 0.9485 0.9485 0.0000 54 H 0.8337 1.0000 0.1663 0.9518 0.9518 0.0000 55 H 0.8567 1.0000 0.1433 0.9449 0.9449 0.0000 56 C 5.8328 6.0000 0.1672 3.9914 3.9914 0.0000 57 H 0.8745 1.0000 0.1255 0.9538 0.9538 0.0000 58 H 0.8747 1.0000 0.1253 0.9712 0.9712 -0.0000 59 C 5.9225 6.0000 0.0775 4.0247 4.0247 0.0000 60 H 0.8704 1.0000 0.1296 0.9494 0.9493 0.0000 61 H 0.8655 1.0000 0.1345 0.9533 0.9533 0.0000 62 C 5.5636 6.0000 0.4364 4.0734 4.0733 0.0001 63 N 7.3021 7.0000 -0.3021 3.3750 3.3748 0.0002 64 C 6.2247 6.0000 -0.2247 3.8467 3.8467 0.0000 65 H 0.8249 1.0000 0.1751 0.9810 0.9810 0.0000 66 H 0.8549 1.0000 0.1451 0.9505 0.9505 0.0000 67 H 0.8463 1.0000 0.1537 0.9481 0.9481 0.0000 68 C 6.2038 6.0000 -0.2038 3.8525 3.8525 0.0000 69 H 0.8405 1.0000 0.1595 0.9564 0.9564 0.0000 70 H 0.8583 1.0000 0.1417 0.9527 0.9527 0.0000 71 H 0.8480 1.0000 0.1520 0.9508 0.9508 0.0000 72 N 7.2904 7.0000 -0.2904 3.4129 3.4127 0.0002 73 C 6.2060 6.0000 -0.2060 3.8567 3.8567 0.0000 74 H 0.8342 1.0000 0.1658 0.9533 0.9533 0.0000 75 H 0.8582 1.0000 0.1418 0.9518 0.9518 0.0000 76 H 0.8505 1.0000 0.1495 0.9524 0.9524 0.0000 77 C 6.2237 6.0000 -0.2237 3.8565 3.8565 0.0000 78 H 0.7958 1.0000 0.2042 0.9560 0.9560 0.0000 79 H 0.8392 1.0000 0.1608 0.9498 0.9498 0.0000 80 H 0.8601 1.0000 0.1399 0.9453 0.9453 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.9090 B( 0-Fe, 2-N ) : 0.5208 B( 0-Fe, 3-N ) : 0.5240 B( 0-Fe, 4-N ) : 0.5309 B( 0-Fe, 5-N ) : 0.3102 B( 2-N , 34-C ) : 0.9780 B( 2-N , 37-C ) : 1.3450 B( 3-N , 9-C ) : 0.9727 B( 3-N , 12-C ) : 1.3390 B( 4-N , 59-C ) : 0.9812 B( 4-N , 62-C ) : 1.3517 B( 5-N , 6-C ) : 0.9848 B( 5-N , 31-C ) : 0.9822 B( 5-N , 56-C ) : 0.9757 B( 6-C , 7-H ) : 0.8731 B( 6-C , 8-H ) : 0.8524 B( 6-C , 9-C ) : 1.1713 B( 9-C , 10-H ) : 0.8684 B( 9-C , 11-H ) : 0.8437 B( 12-C , 13-N ) : 1.2555 B( 12-C , 22-N ) : 1.2799 B( 13-N , 14-C ) : 0.9858 B( 13-N , 18-C ) : 0.9761 B( 14-C , 15-H ) : 0.9235 B( 14-C , 16-H ) : 0.9329 B( 14-C , 17-H ) : 0.9330 B( 18-C , 19-H ) : 0.9425 B( 18-C , 20-H ) : 0.9385 B( 18-C , 21-H ) : 0.9377 B( 22-N , 23-C ) : 0.9812 B( 22-N , 27-C ) : 0.9871 B( 23-C , 24-H ) : 0.9400 B( 23-C , 25-H ) : 0.9393 B( 23-C , 26-H ) : 0.9367 B( 27-C , 28-H ) : 0.9015 B( 27-C , 29-H ) : 0.9197 B( 27-C , 30-H ) : 0.9305 B( 31-C , 32-H ) : 0.8735 B( 31-C , 33-H ) : 0.8542 B( 31-C , 34-C ) : 1.1728 B( 34-C , 35-H ) : 0.8702 B( 34-C , 36-H ) : 0.8418 B( 37-C , 38-N ) : 1.2606 B( 37-C , 47-N ) : 1.2805 B( 38-N , 39-C ) : 0.9850 B( 38-N , 43-C ) : 0.9751 B( 39-C , 40-H ) : 0.9273 B( 39-C , 41-H ) : 0.9336 B( 39-C , 42-H ) : 0.9335 B( 43-C , 44-H ) : 0.9416 B( 43-C , 45-H ) : 0.9378 B( 43-C , 46-H ) : 0.9371 B( 47-N , 48-C ) : 0.9817 B( 47-N , 52-C ) : 0.9883 B( 48-C , 49-H ) : 0.9410 B( 48-C , 50-H ) : 0.9386 B( 48-C , 51-H ) : 0.9361 B( 52-C , 53-H ) : 0.8971 B( 52-C , 54-H ) : 0.9175 B( 52-C , 55-H ) : 0.9295 B( 56-C , 57-H ) : 0.8771 B( 56-C , 58-H ) : 0.8492 B( 56-C , 59-C ) : 1.1822 B( 59-C , 60-H ) : 0.8666 B( 59-C , 61-H ) : 0.8397 B( 62-C , 63-N ) : 1.2561 B( 62-C , 72-N ) : 1.2772 B( 63-N , 64-C ) : 0.9837 B( 63-N , 68-C ) : 0.9759 B( 64-C , 65-H ) : 0.9253 B( 64-C , 66-H ) : 0.9338 B( 64-C , 67-H ) : 0.9329 B( 68-C , 69-H ) : 0.9440 B( 68-C , 70-H ) : 0.9371 B( 68-C , 71-H ) : 0.9382 B( 72-N , 73-C ) : 0.9827 B( 72-N , 77-C ) : 0.9895 B( 73-C , 74-H ) : 0.9384 B( 73-C , 75-H ) : 0.9386 B( 73-C , 76-H ) : 0.9366 B( 77-C , 78-H ) : 0.9012 B( 77-C , 79-H ) : 0.9207 B( 77-C , 80-H ) : 0.9299 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 11 sec Total time .... 71.529 sec Sum of individual times .... 68.012 sec ( 95.1%) Fock matrix formation .... 61.081 sec ( 85.4%) Split-RI-J .... 5.930 sec ( 9.7% of F) Chain of spheres X .... 47.648 sec ( 78.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.628 sec ( 5.9% of F) Basis function eval. .... 0.434 sec ( 12.0% of XC) Density eval. .... 0.971 sec ( 26.8% of XC) XC-Functional eval. .... 0.043 sec ( 1.2% of XC) XC-Potential eval. .... 1.106 sec ( 30.5% of XC) Diagonalization .... 0.306 sec ( 0.4%) Density matrix formation .... 0.070 sec ( 0.1%) Population analysis .... 0.346 sec ( 0.5%) Initial guess .... 0.412 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.339 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.591 sec ( 0.8%) Grid generation .... 5.206 sec ( 7.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2711.351039523266 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 003_Freq_O.gbw Electron density file ... 003_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.000937, 0.011977 0.637365) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.11823 0.61662 -8.48076 Nuclear contribution : -0.04538 -0.59932 7.46375 ----------------------------------------- Total Dipole Moment : 0.07285 0.01730 -1.01701 ----------------------------------------- Magnitude (a.u.) : 1.01976 Magnitude (Debye) : 2.59204 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004467 0.004332 0.003172 Rotational constants in MHz : 133.913076 129.879970 95.084776 Dipole components along the rotational axes: x,y,z [a.u.] : -0.017415 0.072485 -1.017036 x,y,z [Debye]: -0.044265 0.184242 -2.585100 ************************************************************ * 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 ... 81 Basis set dimensions ... 693 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 ( 0.4 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 674.0 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.8 sec) IBatch 2 (of 2): done ( 49.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 42.2 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 5.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 3.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 229.1 sec) Exchange-correlation integral derivatives ... done ( 315.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 603.1 sec) XC Response fock operator R(S(x)) ... done ( 162.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 34.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.194806364148 CP-SCF ITERATION 2: 0.010174522027 CP-SCF ITERATION 3: 0.003902503373 CP-SCF ITERATION 4: 0.000445492614 CP-SCF ITERATION 5: 0.000064051140 CP-SCF ITERATION 6: 0.000021919248 CP-SCF ITERATION 7: 0.000002908176 CP-SCF ITERATION 8: 0.000000792186 CP-SCF ITERATION 9: 0.000000170936 CP-SCF ITERATION 10: 0.000000035654 CP-SCF ITERATION 11: 0.000000009888 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.058132513710 CP-SCF ITERATION 2: 0.003037346821 CP-SCF ITERATION 3: 0.000687531843 CP-SCF ITERATION 4: 0.000160824343 CP-SCF ITERATION 5: 0.000044312442 CP-SCF ITERATION 6: 0.000008895212 CP-SCF ITERATION 7: 0.000001757091 CP-SCF ITERATION 8: 0.000000273892 CP-SCF ITERATION 9: 0.000000084985 CP-SCF ITERATION 10: 0.000000021353 CP-SCF ITERATION 11: 0.000000009947 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.062956463190 CP-SCF ITERATION 2: 0.002807604208 CP-SCF ITERATION 3: 0.000697086835 CP-SCF ITERATION 4: 0.000165274063 CP-SCF ITERATION 5: 0.000046665062 CP-SCF ITERATION 6: 0.000009755176 CP-SCF ITERATION 7: 0.000001809703 CP-SCF ITERATION 8: 0.000000281464 CP-SCF ITERATION 9: 0.000000083088 CP-SCF ITERATION 10: 0.000000022625 CP-SCF ITERATION 11: 0.000000009995 ... done ( 6234.5 sec) Forming perturbed density Hessian contributions ... done ( 11.7 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 ( 9.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.7 sec) 2nd integral derivative contribs (RI) ... done ( 708.1 sec) Exchange-correlation Hessian ... done ( 121.8 sec) Dipol derivatives ... done ( 30.8 sec) Total SCF Hessian time: 0 days 2 hours 35 min 59 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3695.1 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: 22.61 cm**-1 7: 28.40 cm**-1 8: 32.56 cm**-1 9: 42.91 cm**-1 10: 47.22 cm**-1 11: 47.55 cm**-1 12: 72.91 cm**-1 13: 80.36 cm**-1 14: 84.30 cm**-1 15: 116.23 cm**-1 16: 118.26 cm**-1 17: 119.76 cm**-1 18: 135.32 cm**-1 19: 141.14 cm**-1 20: 142.83 cm**-1 21: 148.28 cm**-1 22: 151.38 cm**-1 23: 161.56 cm**-1 24: 163.33 cm**-1 25: 165.81 cm**-1 26: 167.12 cm**-1 27: 171.73 cm**-1 28: 173.02 cm**-1 29: 174.75 cm**-1 30: 187.22 cm**-1 31: 189.51 cm**-1 32: 190.21 cm**-1 33: 205.19 cm**-1 34: 207.45 cm**-1 35: 211.84 cm**-1 36: 219.51 cm**-1 37: 222.40 cm**-1 38: 224.49 cm**-1 39: 239.14 cm**-1 40: 241.19 cm**-1 41: 246.08 cm**-1 42: 248.76 cm**-1 43: 250.70 cm**-1 44: 275.65 cm**-1 45: 276.54 cm**-1 46: 284.39 cm**-1 47: 299.62 cm**-1 48: 304.90 cm**-1 49: 307.36 cm**-1 50: 331.30 cm**-1 51: 332.62 cm**-1 52: 332.74 cm**-1 53: 353.12 cm**-1 54: 355.15 cm**-1 55: 358.23 cm**-1 56: 362.93 cm**-1 57: 364.95 cm**-1 58: 366.05 cm**-1 59: 374.51 cm**-1 60: 376.86 cm**-1 61: 377.72 cm**-1 62: 396.37 cm**-1 63: 399.14 cm**-1 64: 399.65 cm**-1 65: 409.17 cm**-1 66: 410.74 cm**-1 67: 420.01 cm**-1 68: 527.96 cm**-1 69: 529.58 cm**-1 70: 536.97 cm**-1 71: 547.76 cm**-1 72: 571.62 cm**-1 73: 572.25 cm**-1 74: 601.01 cm**-1 75: 606.32 cm**-1 76: 607.32 cm**-1 77: 744.93 cm**-1 78: 745.21 cm**-1 79: 747.68 cm**-1 80: 751.58 cm**-1 81: 783.60 cm**-1 82: 785.43 cm**-1 83: 817.83 cm**-1 84: 906.22 cm**-1 85: 908.49 cm**-1 86: 924.84 cm**-1 87: 936.04 cm**-1 88: 940.24 cm**-1 89: 941.96 cm**-1 90: 965.59 cm**-1 91: 974.53 cm**-1 92: 975.53 cm**-1 93: 1035.51 cm**-1 94: 1046.47 cm**-1 95: 1046.92 cm**-1 96: 1061.20 cm**-1 97: 1062.23 cm**-1 98: 1064.54 cm**-1 99: 1071.44 cm**-1 100: 1071.63 cm**-1 101: 1072.10 cm**-1 102: 1077.27 cm**-1 103: 1077.80 cm**-1 104: 1077.97 cm**-1 105: 1100.50 cm**-1 106: 1102.03 cm**-1 107: 1102.62 cm**-1 108: 1106.48 cm**-1 109: 1110.21 cm**-1 110: 1110.61 cm**-1 111: 1111.33 cm**-1 112: 1114.36 cm**-1 113: 1114.73 cm**-1 114: 1119.06 cm**-1 115: 1150.96 cm**-1 116: 1151.09 cm**-1 117: 1152.24 cm**-1 118: 1152.69 cm**-1 119: 1153.25 cm**-1 120: 1155.84 cm**-1 121: 1156.38 cm**-1 122: 1156.95 cm**-1 123: 1176.61 cm**-1 124: 1177.27 cm**-1 125: 1178.01 cm**-1 126: 1231.56 cm**-1 127: 1262.95 cm**-1 128: 1264.37 cm**-1 129: 1282.85 cm**-1 130: 1283.81 cm**-1 131: 1287.73 cm**-1 132: 1290.92 cm**-1 133: 1291.11 cm**-1 134: 1299.92 cm**-1 135: 1305.95 cm**-1 136: 1307.07 cm**-1 137: 1309.74 cm**-1 138: 1351.76 cm**-1 139: 1352.96 cm**-1 140: 1361.00 cm**-1 141: 1365.80 cm**-1 142: 1366.07 cm**-1 143: 1370.74 cm**-1 144: 1400.80 cm**-1 145: 1407.55 cm**-1 146: 1408.06 cm**-1 147: 1410.92 cm**-1 148: 1411.27 cm**-1 149: 1412.02 cm**-1 150: 1413.98 cm**-1 151: 1414.69 cm**-1 152: 1415.14 cm**-1 153: 1417.19 cm**-1 154: 1417.66 cm**-1 155: 1418.11 cm**-1 156: 1425.78 cm**-1 157: 1426.32 cm**-1 158: 1428.00 cm**-1 159: 1432.30 cm**-1 160: 1433.24 cm**-1 161: 1434.23 cm**-1 162: 1436.88 cm**-1 163: 1438.03 cm**-1 164: 1439.20 cm**-1 165: 1439.95 cm**-1 166: 1440.56 cm**-1 167: 1441.27 cm**-1 168: 1442.41 cm**-1 169: 1443.37 cm**-1 170: 1444.38 cm**-1 171: 1448.28 cm**-1 172: 1448.89 cm**-1 173: 1449.72 cm**-1 174: 1450.68 cm**-1 175: 1450.69 cm**-1 176: 1451.66 cm**-1 177: 1452.79 cm**-1 178: 1454.03 cm**-1 179: 1456.49 cm**-1 180: 1460.10 cm**-1 181: 1462.04 cm**-1 182: 1464.49 cm**-1 183: 1465.30 cm**-1 184: 1467.30 cm**-1 185: 1468.55 cm**-1 186: 1472.20 cm**-1 187: 1472.67 cm**-1 188: 1472.95 cm**-1 189: 1569.76 cm**-1 190: 1570.65 cm**-1 191: 1587.91 cm**-1 192: 1608.79 cm**-1 193: 1613.19 cm**-1 194: 1617.01 cm**-1 195: 3013.35 cm**-1 196: 3015.69 cm**-1 197: 3016.44 cm**-1 198: 3016.77 cm**-1 199: 3017.92 cm**-1 200: 3018.34 cm**-1 201: 3020.14 cm**-1 202: 3020.53 cm**-1 203: 3021.59 cm**-1 204: 3021.92 cm**-1 205: 3022.79 cm**-1 206: 3023.67 cm**-1 207: 3025.53 cm**-1 208: 3026.00 cm**-1 209: 3030.14 cm**-1 210: 3045.62 cm**-1 211: 3046.98 cm**-1 212: 3050.04 cm**-1 213: 3087.68 cm**-1 214: 3087.86 cm**-1 215: 3089.67 cm**-1 216: 3090.61 cm**-1 217: 3092.24 cm**-1 218: 3092.71 cm**-1 219: 3094.02 cm**-1 220: 3095.36 cm**-1 221: 3095.49 cm**-1 222: 3096.16 cm**-1 223: 3097.35 cm**-1 224: 3099.62 cm**-1 225: 3100.01 cm**-1 226: 3101.24 cm**-1 227: 3101.82 cm**-1 228: 3127.57 cm**-1 229: 3132.16 cm**-1 230: 3135.61 cm**-1 231: 3163.34 cm**-1 232: 3164.65 cm**-1 233: 3165.18 cm**-1 234: 3167.63 cm**-1 235: 3170.50 cm**-1 236: 3170.68 cm**-1 237: 3174.63 cm**-1 238: 3174.95 cm**-1 239: 3178.78 cm**-1 240: 3188.79 cm**-1 241: 3189.05 cm**-1 242: 3197.56 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 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-0.031714 199 0.000157 -0.000081 -0.079353 200 0.000321 -0.000205 -0.192891 201 -0.000071 0.000052 0.044171 202 0.000197 -0.000134 -0.133429 203 -0.000211 0.000139 0.130307 204 -0.000019 0.000004 0.000883 205 0.000002 -0.000002 -0.001267 206 -0.000014 0.000005 0.000386 207 0.000092 0.000009 -0.012863 208 -0.000057 -0.000001 0.008633 209 -0.000028 0.000002 0.001720 210 0.000009 0.000002 -0.001676 211 -0.000032 0.000029 0.002975 212 0.000042 -0.000037 -0.004643 213 0.000010 0.000010 -0.001063 214 0.000093 0.000013 0.000443 215 0.000109 0.000013 0.000921 216 0.000095 0.000003 0.000006 217 -0.000140 0.000007 -0.000083 218 -0.000112 0.000002 -0.000011 219 -0.000519 0.000024 0.000141 220 0.000362 -0.000015 -0.000106 221 0.000247 -0.000005 0.000007 222 0.004333 -0.000173 -0.001206 223 -0.004377 0.000186 0.001354 224 -0.000190 0.000008 -0.000032 225 0.001873 -0.000025 -0.000376 226 0.000727 -0.000007 -0.000156 227 -0.000417 0.000003 0.000129 228 -0.000348 0.000015 0.000012 229 -0.001489 0.000053 0.000123 230 -0.000996 0.000027 0.000093 231 -0.001286 0.000046 -0.000016 232 0.001543 -0.000055 0.000036 233 -0.019567 0.000725 -0.000160 234 0.025178 -0.000935 0.000221 235 -0.059231 0.002184 -0.000492 236 0.196221 -0.007237 0.001692 237 0.026417 -0.000975 0.000145 238 0.044974 -0.001657 0.000104 239 0.027187 -0.000994 0.000081 240 -0.034550 0.001337 -0.000274 241 -0.007972 0.000307 -0.000038 242 0.013282 -0.000513 0.000118 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 22.61 0.289371 ( 0.126100 0.119185 -0.509181) 7: 28.40 0.132231 ( -0.045125 -0.249815 -0.260359) 8: 32.56 0.035202 ( 0.003325 0.183142 -0.040620) 9: 42.91 1.022110 ( 0.971390 -0.014954 -0.279799) 10: 47.22 1.189584 ( -0.048984 1.088702 0.043746) 11: 47.55 0.726249 ( 0.753580 -0.037834 0.396149) 12: 72.91 0.203546 ( 0.041700 -0.073594 0.443160) 13: 80.36 1.205766 ( -0.030417 1.096690 0.045956) 14: 84.30 0.879611 ( -0.924108 -0.029759 0.157321) 15: 116.23 0.725219 ( -0.242313 0.815274 0.042786) 16: 118.26 0.791121 ( 0.837539 0.296386 -0.042483) 17: 119.76 4.684748 ( -0.055238 0.166094 2.157339) 18: 135.32 0.799439 ( 0.226503 -0.122601 0.856215) 19: 141.14 2.538225 ( 0.748065 -1.393310 -0.193162) 20: 142.83 4.073939 ( 1.765820 0.977654 0.003439) 21: 148.28 3.961506 ( 1.417919 1.391837 -0.117472) 22: 151.38 4.384813 ( 1.192754 -1.718026 0.102653) 23: 161.56 4.308817 ( -1.040432 0.065889 1.794986) 24: 163.33 2.657119 ( -0.652106 -0.436782 -1.428670) 25: 165.81 1.569676 ( -0.780359 0.628136 -0.752436) 26: 167.12 3.724963 ( -0.161296 0.985506 -1.651583) 27: 171.73 2.056022 ( 1.190355 -0.004844 -0.799408) 28: 173.02 3.173219 ( 1.157121 1.065659 0.835859) 29: 174.75 4.439762 ( 0.216190 -2.090324 0.153523) 30: 187.22 2.996507 ( -0.657072 1.549069 -0.406386) 31: 189.51 4.441178 ( -1.695883 1.235245 0.198313) 32: 190.21 6.983004 ( 2.302757 1.271539 0.251999) 33: 205.19 3.070690 ( -1.577690 -0.762421 -0.017227) 34: 207.45 2.830302 ( -0.371042 1.640695 -0.027358) 35: 211.84 0.365948 ( -0.093129 0.045087 0.596022) 36: 219.51 2.193677 ( -1.477852 0.000881 0.098136) 37: 222.40 3.504176 ( 0.397617 -1.807520 -0.280980) 38: 224.49 0.772226 ( 0.811461 -0.336380 0.024609) 39: 239.14 12.796215 ( -1.755524 3.116431 -0.047018) 40: 241.19 15.870629 ( 3.534132 1.834008 -0.130218) 41: 246.08 1.205837 ( -0.859526 0.681370 -0.052798) 42: 248.76 0.460373 ( -0.186203 0.348268 -0.551734) 43: 250.70 0.952743 ( -0.181295 -0.391353 -0.875624) 44: 275.65 1.138357 ( 0.100921 -1.061609 -0.034029) 45: 276.54 0.438214 ( 0.579057 -0.058278 -0.315453) 46: 284.39 3.419071 ( -0.121031 -0.062112 -1.844062) 47: 299.62 2.314492 ( 0.002374 1.511658 -0.171395) 48: 304.90 34.645823 ( -3.474642 -4.749815 0.109271) 49: 307.36 31.437627 ( -4.403881 3.469851 -0.059923) 50: 331.30 20.806823 ( -1.850763 3.269887 2.586376) 51: 332.62 30.182245 ( 5.293320 -0.548771 1.364501) 52: 332.74 23.305655 ( 1.755767 4.059923 -1.933898) 53: 353.12 33.442994 ( -1.804765 -5.476754 -0.437021) 54: 355.15 31.531019 ( -5.075718 2.287385 -0.732100) 55: 358.23 7.747710 ( 0.725748 -0.866862 2.543531) 56: 362.93 30.862078 ( -2.787810 4.594925 1.406007) 57: 364.95 37.115452 ( -5.108045 -3.265472 0.600020) 58: 366.05 2.312666 ( 1.347796 0.443508 0.547186) 59: 374.51 18.294369 ( 1.247201 3.571070 -1.996576) 60: 376.86 18.418616 ( 3.678156 -2.025264 0.887746) 61: 377.72 11.885095 ( -0.069887 -2.301582 -2.565722) 62: 396.37 4.024246 ( 1.639937 -0.078705 1.152674) 63: 399.14 10.683655 ( 1.326958 2.976546 -0.251017) 64: 399.65 9.847665 ( -2.770601 1.380300 0.515951) 65: 409.17 37.901105 ( 5.760590 2.170583 0.072656) 66: 410.74 35.082231 ( 2.548873 -5.346401 0.038366) 67: 420.01 3.323770 ( 0.793162 -0.019446 1.641428) 68: 527.96 2.318562 ( 1.097043 1.052058 0.090731) 69: 529.58 2.875963 ( 1.181542 -1.148760 -0.400341) 70: 536.97 5.076976 ( 0.000420 -0.208712 2.243527) 71: 547.76 4.129675 ( 0.049506 0.001517 -2.031557) 72: 571.62 23.658992 ( 2.541395 4.147324 0.001120) 73: 572.25 24.288465 ( -4.204904 2.570428 -0.012340) 74: 601.01 5.446888 ( -0.022808 -0.249756 2.320343) 75: 606.32 2.288544 ( 1.187536 0.879800 0.322881) 76: 607.32 1.784834 ( 0.914738 -0.963935 -0.137545) 77: 744.93 13.755674 ( -1.285744 -0.718004 -3.403969) 78: 745.21 10.221055 ( -2.890589 1.362772 0.091655) 79: 747.68 15.501265 ( 1.433434 2.428780 -2.747282) 80: 751.58 12.477921 ( 0.264036 -0.521962 -3.483642) 81: 783.60 105.721205 ( -4.738081 -9.125236 -0.043097) 82: 785.43 111.117230 ( 9.268096 -5.021204 0.084479) 83: 817.83 3.378686 ( 0.029803 -0.046348 -1.837294) 84: 906.22 1.784314 ( -0.700920 1.056665 -0.420099) 85: 908.49 1.429498 ( 0.715914 0.802502 0.522451) 86: 924.84 162.936935 ( 0.000493 0.009667 -12.764672) 87: 936.04 40.071567 ( -0.156727 0.831516 6.273403) 88: 940.24 26.061149 ( -1.488680 4.778097 -1.007358) 89: 941.96 27.456140 ( -4.930695 -1.773184 -0.014254) 90: 965.59 0.599196 ( -0.024165 0.190177 -0.749963) 91: 974.53 29.901647 ( -5.405562 0.819407 0.100607) 92: 975.53 31.115336 ( -1.147931 -5.458513 -0.047202) 93: 1035.51 56.578649 ( -0.082998 -0.005737 -7.521418) 94: 1046.47 12.175748 ( -2.714348 2.187594 0.149983) 95: 1046.92 12.913494 ( -2.190541 -2.847526 0.081351) 96: 1061.20 10.133133 ( 1.751322 2.486369 -0.940199) 97: 1062.23 9.645429 ( -2.280372 2.089066 -0.284846) 98: 1064.54 24.567935 ( -0.073369 0.572991 4.922828) 99: 1071.44 14.757400 ( 1.583686 -3.490719 0.253415) 100: 1071.63 9.833013 ( -2.851846 -1.244426 -0.389087) 101: 1072.10 4.420151 ( -2.085499 -0.233528 0.127707) 102: 1077.27 11.243048 ( 1.985890 -1.452438 2.278094) 103: 1077.80 10.694892 ( -2.001497 0.949559 2.405668) 104: 1077.97 8.212323 ( 1.561129 2.377657 0.349214) 105: 1100.50 29.709406 ( 2.538791 0.196571 -4.819264) 106: 1102.03 90.368067 ( 9.149034 -2.381421 0.996027) 107: 1102.62 81.141605 ( 2.238089 8.718872 -0.337389) 108: 1106.48 1.910827 ( -0.096357 0.397031 1.320571) 109: 1110.21 7.974192 ( -2.335021 -1.574282 0.208578) 110: 1110.61 8.591003 ( 1.824185 -2.203989 0.637012) 111: 1111.33 7.408063 ( 0.364343 -2.535828 -0.919180) 112: 1114.36 47.299311 ( -6.583312 1.985685 -0.127932) 113: 1114.73 52.783707 ( -2.282889 -6.896695 -0.087859) 114: 1119.06 0.651038 ( 0.271448 0.056447 0.757739) 115: 1150.96 7.250140 ( -2.526753 0.837654 -0.404967) 116: 1151.09 6.767925 ( -0.783449 -2.480729 -0.010862) 117: 1152.24 27.304264 ( -1.953668 -0.985667 4.745093) 118: 1152.69 36.266258 ( 5.259635 -2.777121 0.943453) 119: 1153.25 35.943180 ( 2.621309 5.102844 1.741522) 120: 1155.84 2.823462 ( 0.053867 -0.623222 -1.559537) 121: 1156.38 4.515597 ( 1.640656 1.264228 -0.474945) 122: 1156.95 3.756354 ( 0.716807 -1.789195 0.203280) 123: 1176.61 106.568883 ( 1.471815 -6.451938 -7.923076) 124: 1177.27 129.583384 ( -8.409083 6.016554 -4.761491) 125: 1178.01 145.157567 ( 8.567141 8.129989 -2.380115) 126: 1231.56 14.009375 ( 0.105651 -0.192973 -3.736439) 127: 1262.95 34.929438 ( -5.491720 -2.180937 -0.118146) 128: 1264.37 38.718523 ( -2.370171 5.751920 0.127377) 129: 1282.85 0.797343 ( 0.173870 -0.870151 -0.099744) 130: 1283.81 0.106803 ( -0.120639 -0.131903 -0.273588) 131: 1287.73 0.129394 ( -0.200889 0.204843 -0.216973) 132: 1290.92 67.498980 ( 3.214626 7.549904 0.405100) 133: 1291.11 62.700620 ( -7.333834 2.984730 -0.082987) 134: 1299.92 9.242228 ( 0.600442 -0.291482 -2.965929) 135: 1305.95 10.616402 ( -2.112810 2.348099 -0.799291) 136: 1307.07 9.429978 ( 2.267300 2.070578 -0.045130) 137: 1309.74 15.159270 ( -0.286775 0.324950 3.869294) 138: 1351.76 1.052037 ( 0.673401 0.755561 -0.166421) 139: 1352.96 2.760665 ( -1.126467 1.201815 0.217668) 140: 1361.00 8.678597 ( -0.722630 0.318964 2.838074) 141: 1365.80 146.064449 ( -5.853181 10.570625 0.258079) 142: 1366.07 124.930867 ( 9.848790 5.211793 0.877161) 143: 1370.74 150.616228 ( -0.266203 -0.298145 12.266070) 144: 1400.80 69.847364 ( 0.022410 -0.246662 8.353803) 145: 1407.55 8.451743 ( -2.289512 1.621962 0.760996) 146: 1408.06 7.059070 ( -1.787218 -1.962397 0.117991) 147: 1410.92 55.072796 ( -0.253297 -7.415899 0.114371) 148: 1411.27 35.125160 ( 5.926499 0.005200 -0.041788) 149: 1412.02 10.683306 ( -3.255473 0.111103 0.269925) 150: 1413.98 8.687111 ( -0.519409 0.505674 -2.856855) 151: 1414.69 3.588302 ( 0.216479 -1.879845 0.087299) 152: 1415.14 8.904388 ( 1.857186 1.587200 1.713489) 153: 1417.19 70.150357 ( -0.830380 -1.733199 8.152107) 154: 1417.66 66.945430 ( -7.772032 2.551981 0.168366) 155: 1418.11 67.357240 ( 2.779704 7.283009 2.566763) 156: 1425.78 64.177579 ( 5.371062 5.917643 -0.557478) 157: 1426.32 94.668029 ( 7.513132 -6.056867 1.239046) 158: 1428.00 26.418584 ( -0.267448 2.174362 4.649646) 159: 1432.30 31.871666 ( 4.090381 3.769810 -0.963837) 160: 1433.24 46.765499 ( -1.812844 6.576153 0.483020) 161: 1434.23 21.379526 ( 4.301459 -1.628555 0.474112) 162: 1436.88 77.533047 ( -5.635258 -6.679205 1.079412) 163: 1438.03 51.421222 ( 6.573043 -2.866367 0.016252) 164: 1439.20 13.118020 ( 0.123193 -0.144147 3.616914) 165: 1439.95 33.439912 ( 1.721571 4.378381 3.362422) 166: 1440.56 45.570385 ( -4.348579 3.822100 -3.471570) 167: 1441.27 36.659604 ( -2.784101 -0.394245 5.362178) 168: 1442.41 21.026343 ( 2.250868 3.332096 2.203877) 169: 1443.37 13.017504 ( -2.896797 1.304989 1.709701) 170: 1444.38 34.724339 ( 1.164690 -1.846592 5.473384) 171: 1448.28 21.722914 ( 4.301340 -1.786384 -0.173846) 172: 1448.89 40.594947 ( 2.280154 3.789692 4.586293) 173: 1449.72 33.373710 ( 2.177144 2.247558 -4.856155) 174: 1450.68 5.868555 ( -1.295723 1.541514 1.346622) 175: 1450.69 2.734697 ( 1.230654 -1.040667 -0.370407) 176: 1451.66 10.764070 ( 0.403115 2.253912 -2.349776) 177: 1452.79 14.170537 ( -3.176355 2.015708 0.135018) 178: 1454.03 8.207799 ( -1.783228 -1.843344 1.276706) 179: 1456.49 6.447527 ( 1.523719 0.475693 1.974721) 180: 1460.10 89.604168 ( -5.969377 -7.334053 -0.427051) 181: 1462.04 102.285486 ( -6.708201 7.567534 -0.133951) 182: 1464.49 74.204612 ( 8.371570 2.004303 -0.322802) 183: 1465.30 66.661231 ( 1.966749 -7.907360 0.516515) 184: 1467.30 6.935759 ( 2.103583 0.157418 1.576680) 185: 1468.55 10.580556 ( 2.568546 1.357910 -1.462604) 186: 1472.20 68.946085 ( -2.895441 1.199683 -7.689166) 187: 1472.67 69.028473 ( 7.007853 -2.488473 -3.704857) 188: 1472.95 55.171634 ( -1.592112 -7.186567 -0.995017) 189: 1569.76 1313.309205 ( 19.163741 -30.757205 -0.233646) 190: 1570.65 1198.724726 ( 29.688121 17.808698 0.436425) 191: 1587.91 234.316487 ( 2.111090 -2.951407 14.871079) 192: 1608.79 466.780281 (-13.782650 11.158151 12.341576) 193: 1613.19 549.436863 ( 12.437528 17.660354 -9.102563) 194: 1617.01 965.921756 ( 8.494526 0.923204 29.881641) 195: 3013.35 36.400042 ( 3.356086 5.008629 -0.224422) 196: 3015.69 26.118839 ( 5.029372 -0.383848 -0.822753) 197: 3016.44 27.711431 ( 0.137010 -4.829273 2.090641) 198: 3016.77 31.108427 ( 0.791744 2.673410 -4.830574) 199: 3017.92 36.906430 ( 2.143898 -3.163046 -4.722846) 200: 3018.34 64.463958 ( -4.708037 0.582687 -6.477563) 201: 3020.14 59.588375 ( -6.062241 -1.382965 -4.574388) 202: 3020.53 95.307691 ( -7.703965 5.832308 1.393124) 203: 3021.59 37.146087 ( 4.767394 0.660927 -3.739147) 204: 3021.92 83.610642 ( -8.429839 -2.477187 2.532191) 205: 3022.79 124.087566 ( 0.438627 -9.012184 -6.532665) 206: 3023.67 139.687144 ( 1.401110 9.565554 -6.798839) 207: 3025.53 56.669587 ( 0.136797 7.399259 1.379071) 208: 3026.00 32.728791 ( 5.720564 0.061508 -0.012606) 209: 3030.14 42.830322 ( -5.769759 -0.126368 -3.086136) 210: 3045.62 12.884828 ( 2.672158 -0.727922 -2.283534) 211: 3046.98 10.316375 ( 0.890047 2.919046 1.001678) 212: 3050.04 92.272365 ( -0.248704 0.564292 -9.586036) 213: 3087.68 15.482773 ( -3.313331 0.558630 2.047570) 214: 3087.86 13.912627 ( -0.750502 2.289450 -2.847419) 215: 3089.67 29.937354 ( 2.602251 0.843326 4.738612) 216: 3090.61 29.984325 ( -1.328553 0.585525 5.279814) 217: 3092.24 29.796603 ( -0.615818 -1.008368 -5.329218) 218: 3092.71 36.302091 ( 4.274724 4.172345 0.787632) 219: 3094.02 33.817811 ( 5.344641 -1.671160 -1.568390) 220: 3095.36 1.889942 ( -0.555559 -0.496944 -1.155138) 221: 3095.49 7.947612 ( -0.673670 -1.378969 2.364788) 222: 3096.16 44.000610 ( -1.689479 6.069384 -2.075778) 223: 3097.35 0.249759 ( -0.283564 -0.165697 -0.376690) 224: 3099.62 4.068635 ( -0.161991 0.695561 1.886422) 225: 3100.01 5.335315 ( -0.847120 -2.142854 0.160869) 226: 3101.24 5.685248 ( 2.348855 0.351509 0.211116) 227: 3101.82 2.744694 ( 1.213357 -1.028560 -0.463165) 228: 3127.57 9.304668 ( 1.653567 1.395746 2.149949) 229: 3132.16 14.399265 ( -0.519379 -3.639756 0.938984) 230: 3135.61 12.568971 ( 3.252941 -1.244325 -0.662570) 231: 3163.34 1.902820 ( -0.792710 1.119749 -0.143499) 232: 3164.65 3.018528 ( 0.510754 1.657478 0.102099) 233: 3165.18 6.199701 ( -1.889361 1.432988 0.759316) 234: 3167.63 2.578527 ( -1.323582 -0.711762 -0.565732) 235: 3170.50 3.769569 ( -0.092312 -1.831118 0.638792) 236: 3170.68 4.267090 ( 2.003930 0.482366 0.136669) 237: 3174.63 7.137450 ( 0.800204 0.957682 2.362196) 238: 3174.95 7.969474 ( -1.348775 0.274446 2.464743) 239: 3178.78 7.373546 ( 0.423239 -1.310314 2.340405) 240: 3188.79 2.116667 ( 0.400794 -1.214848 -0.692947) 241: 3189.05 2.040221 ( 1.340305 -0.190064 0.455719) 242: 3197.56 1.826235 ( 0.910170 0.852725 -0.520275) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 237 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 512.53 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. 22.61 E(vib) ... 0.56 freq. 28.40 E(vib) ... 0.55 freq. 32.56 E(vib) ... 0.55 freq. 42.91 E(vib) ... 0.53 freq. 47.22 E(vib) ... 0.53 freq. 47.55 E(vib) ... 0.53 freq. 72.91 E(vib) ... 0.49 freq. 80.36 E(vib) ... 0.49 freq. 84.30 E(vib) ... 0.48 freq. 116.23 E(vib) ... 0.44 freq. 118.26 E(vib) ... 0.44 freq. 119.76 E(vib) ... 0.44 freq. 135.32 E(vib) ... 0.42 freq. 141.14 E(vib) ... 0.41 freq. 142.83 E(vib) ... 0.41 freq. 148.28 E(vib) ... 0.41 freq. 151.38 E(vib) ... 0.40 freq. 161.56 E(vib) ... 0.39 freq. 163.33 E(vib) ... 0.39 freq. 165.81 E(vib) ... 0.39 freq. 167.12 E(vib) ... 0.39 freq. 171.73 E(vib) ... 0.38 freq. 173.02 E(vib) ... 0.38 freq. 174.75 E(vib) ... 0.38 freq. 187.22 E(vib) ... 0.36 freq. 189.51 E(vib) ... 0.36 freq. 190.21 E(vib) ... 0.36 freq. 205.19 E(vib) ... 0.35 freq. 207.45 E(vib) ... 0.34 freq. 211.84 E(vib) ... 0.34 freq. 219.51 E(vib) ... 0.33 freq. 222.40 E(vib) ... 0.33 freq. 224.49 E(vib) ... 0.33 freq. 239.14 E(vib) ... 0.31 freq. 241.19 E(vib) ... 0.31 freq. 246.08 E(vib) ... 0.31 freq. 248.76 E(vib) ... 0.31 freq. 250.70 E(vib) ... 0.30 freq. 275.65 E(vib) ... 0.28 freq. 276.54 E(vib) ... 0.28 freq. 284.39 E(vib) ... 0.28 freq. 299.62 E(vib) ... 0.26 freq. 304.90 E(vib) ... 0.26 freq. 307.36 E(vib) ... 0.26 freq. 331.30 E(vib) ... 0.24 freq. 332.62 E(vib) ... 0.24 freq. 332.74 E(vib) ... 0.24 freq. 353.12 E(vib) ... 0.22 freq. 355.15 E(vib) ... 0.22 freq. 358.23 E(vib) ... 0.22 freq. 362.93 E(vib) ... 0.22 freq. 364.95 E(vib) ... 0.22 freq. 366.05 E(vib) ... 0.22 freq. 374.51 E(vib) ... 0.21 freq. 376.86 E(vib) ... 0.21 freq. 377.72 E(vib) ... 0.21 freq. 396.37 E(vib) ... 0.20 freq. 399.14 E(vib) ... 0.19 freq. 399.65 E(vib) ... 0.19 freq. 409.17 E(vib) ... 0.19 freq. 410.74 E(vib) ... 0.19 freq. 420.01 E(vib) ... 0.18 freq. 527.96 E(vib) ... 0.13 freq. 529.58 E(vib) ... 0.13 freq. 536.97 E(vib) ... 0.12 freq. 547.76 E(vib) ... 0.12 freq. 571.62 E(vib) ... 0.11 freq. 572.25 E(vib) ... 0.11 freq. 601.01 E(vib) ... 0.10 freq. 606.32 E(vib) ... 0.10 freq. 607.32 E(vib) ... 0.10 freq. 744.93 E(vib) ... 0.06 freq. 745.21 E(vib) ... 0.06 freq. 747.68 E(vib) ... 0.06 freq. 751.58 E(vib) ... 0.06 freq. 783.60 E(vib) ... 0.05 freq. 785.43 E(vib) ... 0.05 freq. 817.83 E(vib) ... 0.05 freq. 906.22 E(vib) ... 0.03 freq. 908.49 E(vib) ... 0.03 freq. 924.84 E(vib) ... 0.03 freq. 936.04 E(vib) ... 0.03 freq. 940.24 E(vib) ... 0.03 freq. 941.96 E(vib) ... 0.03 freq. 965.59 E(vib) ... 0.03 freq. 974.53 E(vib) ... 0.03 freq. 975.53 E(vib) ... 0.03 freq. 1035.51 E(vib) ... 0.02 freq. 1046.47 E(vib) ... 0.02 freq. 1046.92 E(vib) ... 0.02 freq. 1061.20 E(vib) ... 0.02 freq. 1062.23 E(vib) ... 0.02 freq. 1064.54 E(vib) ... 0.02 freq. 1071.44 E(vib) ... 0.02 freq. 1071.63 E(vib) ... 0.02 freq. 1072.10 E(vib) ... 0.02 freq. 1077.27 E(vib) ... 0.02 freq. 1077.80 E(vib) ... 0.02 freq. 1077.97 E(vib) ... 0.02 freq. 1100.50 E(vib) ... 0.02 freq. 1102.03 E(vib) ... 0.02 freq. 1102.62 E(vib) ... 0.02 freq. 1106.48 E(vib) ... 0.02 freq. 1110.21 E(vib) ... 0.02 freq. 1110.61 E(vib) ... 0.02 freq. 1111.33 E(vib) ... 0.01 freq. 1114.36 E(vib) ... 0.01 freq. 1114.73 E(vib) ... 0.01 freq. 1119.06 E(vib) ... 0.01 freq. 1150.96 E(vib) ... 0.01 freq. 1151.09 E(vib) ... 0.01 freq. 1152.24 E(vib) ... 0.01 freq. 1152.69 E(vib) ... 0.01 freq. 1153.25 E(vib) ... 0.01 freq. 1155.84 E(vib) ... 0.01 freq. 1156.38 E(vib) ... 0.01 freq. 1156.95 E(vib) ... 0.01 freq. 1176.61 E(vib) ... 0.01 freq. 1177.27 E(vib) ... 0.01 freq. 1178.01 E(vib) ... 0.01 freq. 1231.56 E(vib) ... 0.01 freq. 1262.95 E(vib) ... 0.01 freq. 1264.37 E(vib) ... 0.01 freq. 1282.85 E(vib) ... 0.01 freq. 1283.81 E(vib) ... 0.01 freq. 1287.73 E(vib) ... 0.01 freq. 1290.92 E(vib) ... 0.01 freq. 1291.11 E(vib) ... 0.01 freq. 1299.92 E(vib) ... 0.01 freq. 1305.95 E(vib) ... 0.01 freq. 1307.07 E(vib) ... 0.01 freq. 1309.74 E(vib) ... 0.01 freq. 1351.76 E(vib) ... 0.01 freq. 1352.96 E(vib) ... 0.01 freq. 1361.00 E(vib) ... 0.01 freq. 1365.80 E(vib) ... 0.01 freq. 1366.07 E(vib) ... 0.01 freq. 1370.74 E(vib) ... 0.01 freq. 1400.80 E(vib) ... 0.00 freq. 1407.55 E(vib) ... 0.00 freq. 1408.06 E(vib) ... 0.00 freq. 1410.92 E(vib) ... 0.00 freq. 1411.27 E(vib) ... 0.00 freq. 1412.02 E(vib) ... 0.00 freq. 1413.98 E(vib) ... 0.00 freq. 1414.69 E(vib) ... 0.00 freq. 1415.14 E(vib) ... 0.00 freq. 1417.19 E(vib) ... 0.00 freq. 1417.66 E(vib) ... 0.00 freq. 1418.11 E(vib) ... 0.00 freq. 1425.78 E(vib) ... 0.00 freq. 1426.32 E(vib) ... 0.00 freq. 1428.00 E(vib) ... 0.00 freq. 1432.30 E(vib) ... 0.00 freq. 1433.24 E(vib) ... 0.00 freq. 1434.23 E(vib) ... 0.00 freq. 1436.88 E(vib) ... 0.00 freq. 1438.03 E(vib) ... 0.00 freq. 1439.20 E(vib) ... 0.00 freq. 1439.95 E(vib) ... 0.00 freq. 1440.56 E(vib) ... 0.00 freq. 1441.27 E(vib) ... 0.00 freq. 1442.41 E(vib) ... 0.00 freq. 1443.37 E(vib) ... 0.00 freq. 1444.38 E(vib) ... 0.00 freq. 1448.28 E(vib) ... 0.00 freq. 1448.89 E(vib) ... 0.00 freq. 1449.72 E(vib) ... 0.00 freq. 1450.68 E(vib) ... 0.00 freq. 1450.69 E(vib) ... 0.00 freq. 1451.66 E(vib) ... 0.00 freq. 1452.79 E(vib) ... 0.00 freq. 1454.03 E(vib) ... 0.00 freq. 1456.49 E(vib) ... 0.00 freq. 1460.10 E(vib) ... 0.00 freq. 1462.04 E(vib) ... 0.00 freq. 1464.49 E(vib) ... 0.00 freq. 1465.30 E(vib) ... 0.00 freq. 1467.30 E(vib) ... 0.00 freq. 1468.55 E(vib) ... 0.00 freq. 1472.20 E(vib) ... 0.00 freq. 1472.67 E(vib) ... 0.00 freq. 1472.95 E(vib) ... 0.00 freq. 1569.76 E(vib) ... 0.00 freq. 1570.65 E(vib) ... 0.00 freq. 1587.91 E(vib) ... 0.00 freq. 1608.79 E(vib) ... 0.00 freq. 1613.19 E(vib) ... 0.00 freq. 1617.01 E(vib) ... 0.00 freq. 3013.35 E(vib) ... 0.00 freq. 3015.69 E(vib) ... 0.00 freq. 3016.44 E(vib) ... 0.00 freq. 3016.77 E(vib) ... 0.00 freq. 3017.92 E(vib) ... 0.00 freq. 3018.34 E(vib) ... 0.00 freq. 3020.14 E(vib) ... 0.00 freq. 3020.53 E(vib) ... 0.00 freq. 3021.59 E(vib) ... 0.00 freq. 3021.92 E(vib) ... 0.00 freq. 3022.79 E(vib) ... 0.00 freq. 3023.67 E(vib) ... 0.00 freq. 3025.53 E(vib) ... 0.00 freq. 3026.00 E(vib) ... 0.00 freq. 3030.14 E(vib) ... 0.00 freq. 3045.62 E(vib) ... 0.00 freq. 3046.98 E(vib) ... 0.00 freq. 3050.04 E(vib) ... 0.00 freq. 3087.68 E(vib) ... 0.00 freq. 3087.86 E(vib) ... 0.00 freq. 3089.67 E(vib) ... 0.00 freq. 3090.61 E(vib) ... 0.00 freq. 3092.24 E(vib) ... 0.00 freq. 3092.71 E(vib) ... 0.00 freq. 3094.02 E(vib) ... 0.00 freq. 3095.36 E(vib) ... 0.00 freq. 3095.49 E(vib) ... 0.00 freq. 3096.16 E(vib) ... 0.00 freq. 3097.35 E(vib) ... 0.00 freq. 3099.62 E(vib) ... 0.00 freq. 3100.01 E(vib) ... 0.00 freq. 3101.24 E(vib) ... 0.00 freq. 3101.82 E(vib) ... 0.00 freq. 3127.57 E(vib) ... 0.00 freq. 3132.16 E(vib) ... 0.00 freq. 3135.61 E(vib) ... 0.00 freq. 3163.34 E(vib) ... 0.00 freq. 3164.65 E(vib) ... 0.00 freq. 3165.18 E(vib) ... 0.00 freq. 3167.63 E(vib) ... 0.00 freq. 3170.50 E(vib) ... 0.00 freq. 3170.68 E(vib) ... 0.00 freq. 3174.63 E(vib) ... 0.00 freq. 3174.95 E(vib) ... 0.00 freq. 3178.78 E(vib) ... 0.00 freq. 3188.79 E(vib) ... 0.00 freq. 3189.05 E(vib) ... 0.00 freq. 3197.56 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 ... -2711.35103952 Eh Zero point energy ... 0.72018292 Eh 451.92 kcal/mol Thermal vibrational correction ... 0.03720626 Eh 23.35 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 -2710.59081780 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.04003881 Eh 25.12 kcal/mol Non-thermal (ZPE) correction 0.72018292 Eh 451.92 kcal/mol ----------------------------------------------------------------------- Total correction 0.76022172 Eh 477.05 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2710.59081780 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2710.58987359 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: 0.004467 0.004332 0.003172 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 ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.06622278 Eh 41.56 kcal/mol Rotational entropy ... 0.01735044 Eh 10.89 kcal/mol Translational entropy ... 0.02118571 Eh 13.29 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10627854 Eh 66.69 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2710.58987359 Eh Total entropy correction ... -0.10627854 Eh -66.69 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2710.69615213 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.65488740 Eh 410.95 kcal/mol Timings for individual modules: Sum of individual times ... 9439.120 sec (= 157.319 min) GTO integral calculation ... 5.740 sec (= 0.096 min) 0.1 % SCF iterations ... 72.146 sec (= 1.202 min) 0.8 % Analytical frequency calculation... 9361.234 sec (= 156.021 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 37 minutes 35 seconds 631 msec