***************** * 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 = 004_Freq_O-.inp | 1> #Calculationg Frequencies for [FeV(O)(TAML)]-+e- 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 3 | 12> Fe -0.00225275829723 -0.01871103359268 -0.06861869837463 newGTO "def2-TZVPP" end | 13> O 0.09066873337299 -0.04169706348122 1.56009931946684 newGTO "def2-TZVP" end | 14> N 1.82432342979936 0.01062136326588 -0.51315048643529 newGTO "def2-TZVP" end | 15> N 0.13344128690473 1.82896412846501 -0.38766299495787 newGTO "def2-TZVP" end | 16> N -1.82647314922222 0.23103345320637 -0.5096577285842 newGTO "def2-TZVP" end | 17> N 0.0795904208563 -1.83060194716896 -0.62798113110531 newGTO "def2-TZVP" end | 18> C 2.40164263391108 1.27099463686468 -0.44883040980203 | 19> C 2.42130367995366 -1.15164336802482 -0.81730741135877 | 20> C -1.00141262905637 2.5305341428954 -0.52923431423648 | 21> C 1.43387490329681 2.31151452770989 -0.37619083179941 | 22> C -2.74260115942348 -0.73796845200553 -0.60695888284712 | 23> C -2.2402076159529 1.63051675716903 -0.67015018744253 | 24> C 1.43400491133404 -2.33002773511822 -0.89454563261795 | 25> C -0.95249757148928 -2.6791659104616 -0.67194418431827 | 26> C -2.32887090691337 -2.16740017667681 -0.18812731803694 | 27> O 3.61942565824493 -1.31833065734154 -1.05412246903181 | 28> O -1.10132076105657 3.75768813617269 -0.59596998621517 | 29> O -3.9235424228606 -0.55515042430427 -0.93999634042324 | 30> O -0.86927654405716 -3.87051229033724 -1.00902129542757 | 31> C -2.79848693009532 1.91101617056798 -2.07037240705494 | 32> C -3.24291242359876 2.03936803237369 0.40761362600701 | 33> C 1.85791421440487 -3.35550795633205 0.15733188472899 | 34> C 1.57084486103824 -2.90572511832833 -2.30701345079548 | 35> C 3.7627201841336 1.5904863091962 -0.45883537021224 | 36> C 4.16245164399006 2.92698895726897 -0.39566962728966 | 37> C 1.85117472180694 3.64474221868031 -0.32381186385372 | 38> C 3.21440248043583 3.94574866118737 -0.33191540522539 | 39> C -3.40098563354731 -3.13924327349838 -0.66514618786194 | 40> C -2.29177164824121 -2.18709533903916 1.34936039331899 | 41> H 4.49300034123044 0.78461979840936 -0.52259813373914 | 42> H 5.22993977816975 3.17139961601544 -0.39668045162157 | 43> H 1.09816032939199 4.43050555437552 -0.27833732151558 | 44> H 3.53615660987337 4.99127212059149 -0.2829823975689 | 45> H -2.06626618168048 1.61482980783847 -2.84177702816491 | 46> H -3.72416955612874 1.3413745049397 -2.22659901500385 | 47> H -2.99810548943907 2.98975101416027 -2.18083522408781 | 48> H -4.18021579139256 1.47811178461215 0.28472388796155 | 49> H -2.83105319875078 1.82700505095651 1.40970802206588 | 50> H -3.44873480315655 3.12016871040645 0.33815617125451 | 51> H 1.74304231978688 -2.92772768246014 1.16829912421991 | 52> H 1.23039614417295 -4.25525332548119 0.08073283873714 | 53> H 2.91542743517901 -3.63191133687385 0.01212976321646 | 54> H 0.94267698596584 -3.80002748881554 -2.40985352713174 | 55> H 1.25211812018873 -2.16059949888875 -3.05699498602631 | 56> H 2.62545668925186 -3.16075516497679 -2.50078070445858 | 57> H -4.38210428074708 -2.84125921592511 -0.26797475942295 | 58> H -3.47397097189719 -3.15371802096561 -1.76501182458465 | 59> H -3.15829018067186 -4.15745641094574 -0.3296226606019 | 60> H -2.06376889078213 -3.20609267812516 1.71052643437042 | 61> H -1.5228998852896 -1.49450202549042 1.72840709131287 | 62> H -3.2748848693594 -1.89054831854942 1.75704439934701 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.002253 -0.018711 -0.068619 O 0.090669 -0.041697 1.560099 N 1.824323 0.010621 -0.513150 N 0.133441 1.828964 -0.387663 N -1.826473 0.231033 -0.509658 N 0.079590 -1.830602 -0.627981 C 2.401643 1.270995 -0.448830 C 2.421304 -1.151643 -0.817307 C -1.001413 2.530534 -0.529234 C 1.433875 2.311515 -0.376191 C -2.742601 -0.737968 -0.606959 C -2.240208 1.630517 -0.670150 C 1.434005 -2.330028 -0.894546 C -0.952498 -2.679166 -0.671944 C -2.328871 -2.167400 -0.188127 O 3.619426 -1.318331 -1.054122 O -1.101321 3.757688 -0.595970 O -3.923542 -0.555150 -0.939996 O -0.869277 -3.870512 -1.009021 C -2.798487 1.911016 -2.070372 C -3.242912 2.039368 0.407614 C 1.857914 -3.355508 0.157332 C 1.570845 -2.905725 -2.307013 C 3.762720 1.590486 -0.458835 C 4.162452 2.926989 -0.395670 C 1.851175 3.644742 -0.323812 C 3.214402 3.945749 -0.331915 C -3.400986 -3.139243 -0.665146 C -2.291772 -2.187095 1.349360 H 4.493000 0.784620 -0.522598 H 5.229940 3.171400 -0.396680 H 1.098160 4.430506 -0.278337 H 3.536157 4.991272 -0.282982 H -2.066266 1.614830 -2.841777 H -3.724170 1.341375 -2.226599 H -2.998105 2.989751 -2.180835 H -4.180216 1.478112 0.284724 H -2.831053 1.827005 1.409708 H -3.448735 3.120169 0.338156 H 1.743042 -2.927728 1.168299 H 1.230396 -4.255253 0.080733 H 2.915427 -3.631911 0.012130 H 0.942677 -3.800027 -2.409854 H 1.252118 -2.160599 -3.056995 H 2.625457 -3.160755 -2.500781 H -4.382104 -2.841259 -0.267975 H -3.473971 -3.153718 -1.765012 H -3.158290 -4.157456 -0.329623 H -2.063769 -3.206093 1.710526 H -1.522900 -1.494502 1.728407 H -3.274885 -1.890548 1.757044 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.004257 -0.035359 -0.129671 1 O 8.0000 0 15.999 0.171339 -0.078796 2.948160 2 N 7.0000 0 14.007 3.447472 0.020071 -0.969714 3 N 7.0000 0 14.007 0.252167 3.456241 -0.732577 4 N 7.0000 0 14.007 -3.451534 0.436590 -0.963114 5 N 7.0000 0 14.007 0.150404 -3.459336 -1.186712 6 C 6.0000 0 12.011 4.538447 2.401832 -0.848167 7 C 6.0000 0 12.011 4.575601 -2.176291 -1.544487 8 C 6.0000 0 12.011 -1.892396 4.782017 -1.000108 9 C 6.0000 0 12.011 2.709631 4.368129 -0.710898 10 C 6.0000 0 12.011 -5.182765 -1.394558 -1.146986 11 C 6.0000 0 12.011 -4.233379 3.081230 -1.266400 12 C 6.0000 0 12.011 2.709877 -4.403114 -1.690446 13 C 6.0000 0 12.011 -1.799960 -5.062890 -1.269790 14 C 6.0000 0 12.011 -4.400928 -4.095793 -0.355509 15 O 8.0000 0 15.999 6.839723 -2.491284 -1.992003 16 O 8.0000 0 15.999 -2.081195 7.101001 -1.126220 17 O 8.0000 0 15.999 -7.414421 -1.049082 -1.776336 18 O 8.0000 0 15.999 -1.642695 -7.314208 -1.906774 19 C 6.0000 0 12.011 -5.288374 3.611297 -3.912437 20 C 6.0000 0 12.011 -6.128216 3.853847 0.770278 21 C 6.0000 0 12.011 3.510949 -6.340991 0.297314 22 C 6.0000 0 12.011 2.968467 -5.491025 -4.359624 23 C 6.0000 0 12.011 7.110511 3.005584 -0.867073 24 C 6.0000 0 12.011 7.865894 5.531208 -0.747707 25 C 6.0000 0 12.011 3.498213 6.887565 -0.611916 26 C 6.0000 0 12.011 6.074340 7.456384 -0.627229 27 C 6.0000 0 12.011 -6.426931 -5.932310 -1.256944 28 C 6.0000 0 12.011 -4.330821 -4.133011 2.549922 29 H 1.0000 0 1.008 8.490540 1.482717 -0.987567 30 H 1.0000 0 1.008 9.883154 5.993077 -0.749617 31 H 1.0000 0 1.008 2.075222 8.372442 -0.525981 32 H 1.0000 0 1.008 6.682368 9.432137 -0.534759 33 H 1.0000 0 1.008 -3.904677 3.051586 -5.370180 34 H 1.0000 0 1.008 -7.037661 2.534830 -4.207662 35 H 1.0000 0 1.008 -5.665598 5.649811 -4.121181 36 H 1.0000 0 1.008 -7.899463 2.793226 0.538050 37 H 1.0000 0 1.008 -5.349915 3.452539 2.663962 38 H 1.0000 0 1.008 -6.517164 5.896264 0.639023 39 H 1.0000 0 1.008 3.293873 -5.532604 2.207765 40 H 1.0000 0 1.008 2.325112 -8.041263 0.152563 41 H 1.0000 0 1.008 5.509359 -6.863318 0.022922 42 H 1.0000 0 1.008 1.781401 -7.181011 -4.553963 43 H 1.0000 0 1.008 2.366160 -4.082941 -5.776883 44 H 1.0000 0 1.008 4.961394 -5.972962 -4.725791 45 H 1.0000 0 1.008 -8.280977 -5.369202 -0.506399 46 H 1.0000 0 1.008 -6.564854 -5.959663 -3.335389 47 H 1.0000 0 1.008 -5.968303 -7.856454 -0.622897 48 H 1.0000 0 1.008 -3.899958 -6.058637 3.232427 49 H 1.0000 0 1.008 -2.877864 -2.824200 3.266216 50 H 1.0000 0 1.008 -6.188636 -3.572619 3.320333 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.631528468285 0.00000000 0.00000000 N 1 2 0 1.880119536366 100.42328672 0.00000000 N 1 2 3 1.879921711554 100.32055458 275.52579010 N 1 2 3 1.893321887456 106.81465665 188.43558732 N 1 2 3 1.898034067087 106.15838114 87.18881580 C 3 1 2 1.387795130593 114.03916904 278.37760313 C 3 1 2 1.341549909491 118.19079141 96.84498549 C 4 1 2 1.341691594280 118.08523332 264.94146245 C 4 1 2 1.387124395641 114.09037312 81.68547414 C 5 1 2 1.337057492407 125.55818313 274.91805996 C 5 1 2 1.468157878561 115.00658365 91.07813085 C 6 1 2 1.467965041529 114.71312081 269.50184394 C 6 1 2 1.336861688355 125.61508575 83.07055613 C 11 5 1 1.545919680003 117.84155712 6.63917937 O 8 3 1 1.232624151485 126.38818310 184.45087426 O 9 4 1 1.233021576442 126.48825906 171.51812899 O 11 5 1 1.240547720602 124.40191594 182.44941778 O 14 6 1 1.240908100982 124.50993592 181.93393230 C 12 5 1 1.533289919687 112.13670306 120.68477715 C 12 5 1 1.527792896336 111.28008704 245.52126837 C 13 6 1 1.528971907142 111.04261379 110.67573937 C 13 6 1 1.531410456493 112.19896164 235.48483415 C 7 3 1 1.398108409832 127.74751967 166.32586337 C 24 7 3 1.396429188818 119.80552045 179.54507018 C 10 4 1 1.397990976645 127.72822298 193.27819876 C 25 24 7 1.393101988971 120.47566585 359.55948844 C 15 11 5 1.523632499678 108.46006237 192.36097918 C 15 11 5 1.538061350202 106.80538357 75.28462797 H 24 7 3 1.089401501316 118.94513402 359.92956500 H 25 24 7 1.095111185446 119.51135899 179.56999112 H 26 10 4 1.089276194961 118.89179120 0.48607764 H 27 25 24 1.095006604187 120.02126167 180.02219265 H 20 12 5 1.104055558088 110.33495446 304.91968010 H 20 12 5 1.098083195569 109.99655381 64.82754758 H 20 12 5 1.102596238866 109.65705153 185.82077920 H 21 12 5 1.099385313094 110.12542770 294.22758450 H 21 12 5 1.104046754255 110.12001625 54.14090884 H 21 12 5 1.102414303057 109.90431184 173.47491951 H 22 13 6 1.103741941855 109.95839503 306.09118535 H 22 13 6 1.099630879714 110.03799008 65.86440798 H 22 13 6 1.102640783292 110.08635129 186.58239599 H 23 13 6 1.097701093391 109.97101956 294.64346029 H 23 13 6 1.104206152521 110.30280551 54.54802086 H 23 13 6 1.102176111832 109.55027558 173.58971330 H 28 15 11 1.099606039461 109.99274798 304.10166665 H 28 15 11 1.102379606475 111.55094182 63.60527080 H 28 15 11 1.099197486106 109.87222358 183.19111414 H 29 15 11 1.104889923785 110.09300183 176.37434529 H 29 15 11 1.102055209641 110.64629602 296.74583592 H 29 15 11 1.104833919496 110.11845967 57.28570343 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.083141984755 0.00000000 0.00000000 N 1 2 0 3.552911022766 100.42328672 0.00000000 N 1 2 3 3.552537188049 100.32055458 275.52579010 N 1 2 3 3.577859850651 106.81465665 188.43558732 N 1 2 3 3.586764579648 106.15838114 87.18881580 C 3 1 2 2.622552726809 114.03916904 278.37760313 C 3 1 2 2.535161923925 118.19079141 96.84498549 C 4 1 2 2.535429669374 118.08523332 264.94146245 C 4 1 2 2.621285221442 114.09037312 81.68547414 C 5 1 2 2.526672485956 125.55818313 274.91805996 C 5 1 2 2.774416311840 115.00658365 91.07813085 C 6 1 2 2.774051902660 114.71312081 269.50184394 C 6 1 2 2.526302469922 125.61508575 83.07055613 C 11 5 1 2.921364820245 117.84155712 6.63917937 O 8 3 1 2.329322072364 126.38818310 184.45087426 O 9 4 1 2.330073096691 126.48825906 171.51812899 O 11 5 1 2.344295447997 124.40191594 182.44941778 O 14 6 1 2.344976468221 124.50993592 181.93393230 C 12 5 1 2.897498032110 112.13670306 120.68477715 C 12 5 1 2.887110163425 111.28008704 245.52126837 C 13 6 1 2.889338170958 111.04261379 110.67573937 C 13 6 1 2.893946361396 112.19896164 235.48483415 C 7 3 1 2.642042000114 127.74751967 166.32586337 C 24 7 3 2.638868732280 119.80552045 179.54507018 C 10 4 1 2.641820083553 127.72822298 193.27819876 C 25 24 7 2.632581235776 120.47566585 359.55948844 C 15 11 5 2.879248153133 108.46006237 192.36097918 C 15 11 5 2.906514729051 106.80538357 75.28462797 H 24 7 3 2.058670487370 118.94513402 359.92956500 H 25 24 7 2.069460226687 119.51135899 179.56999112 H 26 10 4 2.058433692675 118.89179120 0.48607764 H 27 25 24 2.069262596748 120.02126167 180.02219265 H 20 12 5 2.086362641421 110.33495446 304.91968010 H 20 12 5 2.075076511887 109.99655381 64.82754758 H 20 12 5 2.083604927748 109.65705153 185.82077920 H 21 12 5 2.077537157402 110.12542770 294.22758450 H 21 12 5 2.086346004587 110.12001625 54.14090884 H 21 12 5 2.083261118894 109.90431184 173.47491951 H 22 13 6 2.085769992629 109.95839503 306.09118535 H 22 13 6 2.078001211062 110.03799008 65.86440798 H 22 13 6 2.083689104514 110.08635129 186.58239599 H 23 13 6 2.074354443416 109.97101956 294.64346029 H 23 13 6 2.086647223655 110.30280551 54.54802086 H 23 13 6 2.082811002713 109.55027558 173.58971330 H 28 15 11 2.077954269787 109.99274798 304.10166665 H 28 15 11 2.083195551857 111.55094182 63.60527080 H 28 15 11 2.077182215835 109.87222358 183.19111414 H 29 15 11 2.087939364083 110.09300183 176.37434529 H 29 15 11 2.082582530683 110.64629602 296.74583592 H 29 15 11 2.087833531315 110.11845967 57.28570343 --------------------- 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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6C basis set group => 4 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15O basis set group => 5 Atom 16O basis set group => 5 Atom 17O basis set group => 5 Atom 18O basis set group => 5 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 ------------------------------- 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 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15O basis set group => 2 Atom 16O basis set group => 2 Atom 17O basis set group => 2 Atom 18O basis set group => 2 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H 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 ... 503 # of primitive gaussian functions ... 981 # of contracted shells ... 255 # of contracted basis functions ... 585 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 883 # of primitive gaussian functions ... 2419 # of contracted shells ... 553 # of contracted aux-basis functions ... 1703 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.91 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 25767 of 32640 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.013 sec) Shell pair data done in ( 0.022 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.283 sec ( 0.021 min) One electron matrix time ... 0.341 sec ( 0.006 min) = 26.6% Schwartz matrix evaluation time ... 0.480 sec ( 0.008 min) = 37.4% Two index repulsion integral time ... 0.111 sec ( 0.002 min) = 8.6% Cholesky decomposition of V ... 0.287 sec ( 0.005 min) = 22.3% 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 .... 1703 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 004_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -2 Multiplicity Mult .... 3 Number of Electrons NEL .... 232 Basis Dimension Dim .... 585 Nuclear Repulsion ENuc .... 3729.8404708230 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.023e-04 Time for diagonalization ... 0.290 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.083 sec Total time needed ... 0.375 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) ... 67232 ( 0.0 sec) # of grid points (after weights+screening) ... 58636 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 58636 Total number of batches ... 944 Average number of points per batch ... 62 Average number of grid points per atom ... 1150 Average number of shells per batch ... 165.52 (64.91%) Average number of basis functions per batch ... 393.45 (67.26%) Average number of large shells per batch ... 115.55 (69.81%) Average number of large basis fcns per batch ... 276.32 (70.23%) Maximum spatial batch extension ... 14.91, 12.01, 13.27 au Average spatial batch extension ... 0.14, 0.14, 0.14 au Time for grid setup = 0.340 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 229.997333298 EX = -197.417299000 EC = -8.262794054 EX+EC = -205.680093054 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 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) ... 24290 ( 0.0 sec) # of grid points (after weights+screening) ... 21509 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 21509 Total number of batches ... 360 Average number of points per batch ... 59 Average number of grid points per atom ... 422 Average number of shells per batch ... 173.17 (67.91%) Average number of basis functions per batch ... 414.83 (70.91%) Average number of large shells per batch ... 124.29 (71.78%) Average number of large basis fcns per batch ... 299.21 (72.13%) Maximum spatial batch extension ... 10.74, 11.03, 15.26 au Average spatial batch extension ... 0.18, 0.16, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30710 ( 0.0 sec) # of grid points (after weights+screening) ... 27104 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 27104 Total number of batches ... 448 Average number of points per batch ... 60 Average number of grid points per atom ... 531 Average number of shells per batch ... 173.55 (68.06%) Average number of basis functions per batch ... 415.97 (71.11%) Average number of large shells per batch ... 122.41 (70.53%) Average number of large basis fcns per batch ... 294.21 (70.73%) Maximum spatial batch extension ... 10.89, 10.55, 16.03 au Average spatial batch extension ... 0.16, 0.16, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 58188 ( 0.0 sec) # of grid points (after weights+screening) ... 50893 ( 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 ... 50893 Total number of batches ... 819 Average number of points per batch ... 62 Average number of grid points per atom ... 998 Average number of shells per batch ... 165.58 (64.94%) Average number of basis functions per batch ... 392.49 (67.09%) Average number of large shells per batch ... 116.66 (70.45%) Average number of large basis fcns per batch ... 279.72 (71.27%) Maximum spatial batch extension ... 14.19, 11.51, 13.53 au Average spatial batch extension ... 0.14, 0.14, 0.15 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 = 1.118 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! ( 0.2s) GEPOL surface points ... 1700 GEPOL Volume ... 3005.6882 GEPOL Surface-area ... 1325.3219 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2592.1109209758 0.000000000000 0.06596623 0.00041175 0.2094235 0.130943103 1 -2592.7123199296 -0.601398953827 0.04731055 0.00049807 0.1263787 0.083106865 2 -2592.9898133305 -0.277493400907 0.07451043 0.00056549 0.0922170 0.039817264 3 -2593.0836841636 -0.093870833085 0.02774369 0.00052107 0.0582290 0.020315815 4 -2593.0944948784 -0.010810714858 0.01262235 0.00014530 0.0241127 0.011872827 5 -2593.1069777100 -0.012482831543 0.01975891 0.00012734 0.0142423 0.007340552 6 -2593.1120140502 -0.005036340272 0.01710999 0.00017210 0.0085982 0.004294669 7 -2593.1151355488 -0.003121498548 0.00852037 0.00009126 0.0133084 0.007486296 8 -2593.1173659608 -0.002230412023 0.00449303 0.00005141 0.0079728 0.004700644 9 -2593.1187093987 -0.001343437837 0.00245975 0.00003781 0.0014531 0.001086365 10 -2593.1186563787 0.000053019941 0.00144577 0.00002025 0.0028188 0.001409339 11 -2593.1188359976 -0.000179618842 0.00060028 0.00000558 0.0007530 0.000290670 *** 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 12 -2593.11884246 -0.0000064609 0.000247 0.000247 0.000658 0.000006 *** Restarting incremental Fock matrix formation *** 13 -2593.11885724 -0.0000147851 0.000216 0.000926 0.001312 0.000011 14 -2593.11884126 0.0000159813 0.000978 0.000981 0.000760 0.000006 15 -2593.11885432 -0.0000130543 0.000728 0.000953 0.001921 0.000017 16 -2593.11881082 0.0000434938 0.001041 0.000750 0.001730 0.000014 17 -2593.11886048 -0.0000496571 0.000121 0.000439 0.000214 0.000003 18 -2593.11885876 0.0000017233 0.000249 0.000296 0.000130 0.000002 19 -2593.11886060 -0.0000018399 0.000025 0.000197 0.000050 0.000000 20 -2593.11886055 0.0000000417 0.000020 0.000181 0.000043 0.000000 21 -2593.11886052 0.0000000327 0.000013 0.000214 0.000052 0.000000 22 -2593.11886049 0.0000000358 0.000010 0.000079 0.000018 0.000000 23 -2593.11886046 0.0000000234 0.000003 0.000042 0.000010 0.000000 24 -2593.11886044 0.0000000218 0.000004 0.000023 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 25 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) ... 258244 ( 0.0 sec) # of grid points (after weights+screening) ... 219498 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 219498 Total number of batches ... 3455 Average number of points per batch ... 63 Average number of grid points per atom ... 4304 Average number of shells per batch ... 156.28 (61.28%) Average number of basis functions per batch ... 368.41 (62.98%) Average number of large shells per batch ... 106.60 (68.21%) Average number of large basis fcns per batch ... 253.24 (68.74%) Maximum spatial batch extension ... 14.11, 13.69, 11.78 au Average spatial batch extension ... 0.10, 0.10, 0.09 au Final grid set up in 1.5 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.000288293 Integrated number of electrons ... 232.000065829 Previous integrated no of electrons ... 232.003831356 Old exchange energy = -26.512593863 Eh New exchange energy = -26.512020736 Eh Exchange energy change after final integration = 0.000573127 Eh Total energy after final integration = -2593.117999012 Eh Final COS-X integration done in = 12.931 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2593.11799901 Eh -70562.32807 eV Components: Nuclear Repulsion : 3729.84047082 Eh 101494.11907 eV Electronic Energy : -6322.95846983 Eh -172056.44714 eV One Electron Energy: -11051.25230385 Eh -300719.86349 eV Two Electron Energy: 4728.29383402 Eh 128663.41635 eV CPCM Dielectric : -0.24530508 Eh -6.67509 eV Virial components: Potential Energy : -5175.24540135 Eh -140825.58681 eV Kinetic Energy : 2582.12740234 Eh 70263.25873 eV Virial Ratio : 2.00425641 DFT components: N(Alpha) : 117.000034119165 electrons N(Beta) : 115.000031710206 electrons N(Total) : 232.000065829371 electrons E(X) : -199.188705531865 Eh E(C) : -9.755999470755 Eh E(XC) : -208.944705002620 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 1.96454997 Charge-correction : -0.00738782 Eh -0.20103 eV Free-energy (cav+disp) : 0.00610553 Eh 0.16614 eV Corrected G(solv) : -2593.11928129 Eh -70562.36297 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.7452e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8866e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7698e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2974e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9047e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (004_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (004_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (004_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.024643 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.024643 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.371279 -6949.0058 1 1.0000 -29.857684 -812.4689 2 1.0000 -25.775293 -701.3814 3 1.0000 -25.757056 -700.8851 4 1.0000 -25.754844 -700.8249 5 1.0000 -18.898027 -514.2415 6 1.0000 -18.897494 -514.2269 7 1.0000 -18.882191 -513.8106 8 1.0000 -18.882109 -513.8083 9 1.0000 -18.878564 -513.7118 10 1.0000 -14.141808 -384.8181 11 1.0000 -14.141688 -384.8149 12 1.0000 -14.124507 -384.3474 13 1.0000 -14.124399 -384.3444 14 1.0000 -10.111543 -275.1491 15 1.0000 -10.111383 -275.1447 16 1.0000 -10.101764 -274.8830 17 1.0000 -10.101576 -274.8779 18 1.0000 -10.067294 -273.9450 19 1.0000 -10.067030 -273.9378 20 1.0000 -10.064655 -273.8732 21 1.0000 -10.064376 -273.8656 22 1.0000 -10.037741 -273.1408 23 1.0000 -10.028772 -272.8968 24 1.0000 -10.028453 -272.8881 25 1.0000 -10.026396 -272.8321 26 1.0000 -10.025967 -272.8204 27 1.0000 -10.010153 -272.3901 28 1.0000 -10.009824 -272.3812 29 1.0000 -10.009818 -272.3810 30 1.0000 -10.009606 -272.3752 31 1.0000 -10.009025 -272.3594 32 1.0000 -10.003499 -272.2090 33 1.0000 -3.402415 -92.5844 34 1.0000 -2.221924 -60.4616 35 1.0000 -2.180803 -59.3427 36 1.0000 -2.176693 -59.2308 37 1.0000 -0.972329 -26.4584 38 1.0000 -0.969894 -26.3922 39 1.0000 -0.958411 -26.0797 40 1.0000 -0.952712 -25.9246 41 1.0000 -0.883512 -24.0416 42 1.0000 -0.848064 -23.0770 43 1.0000 -0.841193 -22.8900 44 1.0000 -0.825285 -22.4572 45 1.0000 -0.818069 -22.2608 46 1.0000 -0.786130 -21.3917 47 1.0000 -0.755418 -20.5560 48 1.0000 -0.718257 -19.5448 49 1.0000 -0.716141 -19.4872 50 1.0000 -0.690617 -18.7926 51 1.0000 -0.690094 -18.7784 52 1.0000 -0.637234 -17.3400 53 1.0000 -0.636837 -17.3292 54 1.0000 -0.628376 -17.0990 55 1.0000 -0.607213 -16.5231 56 1.0000 -0.606297 -16.4982 57 1.0000 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1.0000 -0.412186 -11.2161 70 1.0000 -0.411536 -11.1985 71 1.0000 -0.408244 -11.1089 72 1.0000 -0.407384 -11.0855 73 1.0000 -0.402226 -10.9451 74 1.0000 -0.399775 -10.8784 75 1.0000 -0.396803 -10.7976 76 1.0000 -0.392265 -10.6741 77 1.0000 -0.388441 -10.5700 78 1.0000 -0.377348 -10.2682 79 1.0000 -0.372559 -10.1378 80 1.0000 -0.367168 -9.9911 81 1.0000 -0.364867 -9.9285 82 1.0000 -0.354488 -9.6461 83 1.0000 -0.353888 -9.6298 84 1.0000 -0.350214 -9.5298 85 1.0000 -0.345415 -9.3992 86 1.0000 -0.340968 -9.2782 87 1.0000 -0.335492 -9.1292 88 1.0000 -0.331164 -9.0114 89 1.0000 -0.329237 -8.9590 90 1.0000 -0.328758 -8.9460 91 1.0000 -0.320717 -8.7272 92 1.0000 -0.318146 -8.6572 93 1.0000 -0.316624 -8.6158 94 1.0000 -0.308725 -8.4008 95 1.0000 -0.306042 -8.3278 96 1.0000 -0.303589 -8.2611 97 1.0000 -0.296325 -8.0634 98 1.0000 -0.295176 -8.0321 99 1.0000 -0.290496 -7.9048 100 1.0000 -0.281795 -7.6680 101 1.0000 -0.278529 -7.5792 102 1.0000 -0.273276 -7.4362 103 1.0000 -0.262535 -7.1440 104 1.0000 -0.241951 -6.5838 105 1.0000 -0.238744 -6.4966 106 1.0000 -0.220898 -6.0109 107 1.0000 -0.218590 -5.9481 108 1.0000 -0.211225 -5.7477 109 1.0000 -0.208532 -5.6745 110 1.0000 -0.204489 -5.5644 111 1.0000 -0.192612 -5.2413 112 1.0000 -0.186361 -5.0711 113 1.0000 -0.175798 -4.7837 114 1.0000 -0.171677 -4.6716 115 0.0000 -0.037227 -1.0130 116 0.0000 -0.036301 -0.9878 117 0.0000 -0.031200 -0.8490 118 0.0000 -0.014694 -0.3998 119 0.0000 -0.011098 -0.3020 120 0.0000 0.016676 0.4538 121 0.0000 0.037571 1.0223 122 0.0000 0.042670 1.1611 123 0.0000 0.049342 1.3427 124 0.0000 0.063158 1.7186 125 0.0000 0.064554 1.7566 126 0.0000 0.076116 2.0712 127 0.0000 0.083444 2.2706 128 0.0000 0.084956 2.3118 129 0.0000 0.104914 2.8549 130 0.0000 0.105975 2.8837 131 0.0000 0.119354 3.2478 132 0.0000 0.123589 3.3630 133 0.0000 0.124414 3.3855 134 0.0000 0.126800 3.4504 135 0.0000 0.129184 3.5153 136 0.0000 0.129698 3.5293 137 0.0000 0.140892 3.8339 138 0.0000 0.142451 3.8763 139 0.0000 0.147941 4.0257 140 0.0000 0.150797 4.1034 141 0.0000 0.151899 4.1334 142 0.0000 0.162081 4.4104 143 0.0000 0.163949 4.4613 144 0.0000 0.171262 4.6603 145 0.0000 0.173196 4.7129 146 0.0000 0.177946 4.8422 147 0.0000 0.182910 4.9772 148 0.0000 0.186160 5.0657 149 0.0000 0.190089 5.1726 150 0.0000 0.194511 5.2929 151 0.0000 0.202854 5.5199 152 0.0000 0.208880 5.6839 153 0.0000 0.212287 5.7766 154 0.0000 0.221328 6.0226 155 0.0000 0.225052 6.1240 156 0.0000 0.229714 6.2508 157 0.0000 0.239690 6.5223 158 0.0000 0.249334 6.7847 159 0.0000 0.251191 6.8352 160 0.0000 0.258248 7.0273 161 0.0000 0.261659 7.1201 162 0.0000 0.264095 7.1864 163 0.0000 0.274531 7.4704 164 0.0000 0.278743 7.5850 165 0.0000 0.281577 7.6621 166 0.0000 0.296262 8.0617 167 0.0000 0.304821 8.2946 168 0.0000 0.308029 8.3819 169 0.0000 0.319758 8.7011 170 0.0000 0.324288 8.8243 171 0.0000 0.332397 9.0450 172 0.0000 0.344846 9.3837 173 0.0000 0.352302 9.5866 174 0.0000 0.354587 9.6488 175 0.0000 0.361724 9.8430 176 0.0000 0.365432 9.9439 177 0.0000 0.378230 10.2922 178 0.0000 0.380393 10.3510 179 0.0000 0.383596 10.4382 180 0.0000 0.392003 10.6669 181 0.0000 0.398612 10.8468 182 0.0000 0.417269 11.3545 183 0.0000 0.422158 11.4875 184 0.0000 0.424372 11.5477 185 0.0000 0.436763 11.8849 186 0.0000 0.439876 11.9696 187 0.0000 0.445535 12.1236 188 0.0000 0.446554 12.1513 189 0.0000 0.457997 12.4627 190 0.0000 0.465758 12.6739 191 0.0000 0.470969 12.8157 192 0.0000 0.475758 12.9460 193 0.0000 0.476879 12.9765 194 0.0000 0.483840 13.1660 195 0.0000 0.484880 13.1943 196 0.0000 0.495343 13.4790 197 0.0000 0.500195 13.6110 198 0.0000 0.504241 13.7211 199 0.0000 0.509704 13.8697 200 0.0000 0.524134 14.2624 201 0.0000 0.538142 14.6436 202 0.0000 0.542198 14.7540 203 0.0000 0.546123 14.8608 204 0.0000 0.556310 15.1380 205 0.0000 0.556831 15.1521 206 0.0000 0.563849 15.3431 207 0.0000 0.567443 15.4409 208 0.0000 0.571662 15.5557 209 0.0000 0.574156 15.6236 210 0.0000 0.584903 15.9160 211 0.0000 0.588158 16.0046 212 0.0000 0.597637 16.2625 213 0.0000 0.600616 16.3436 214 0.0000 0.601034 16.3550 215 0.0000 0.604858 16.4590 216 0.0000 0.616146 16.7662 217 0.0000 0.624268 16.9872 218 0.0000 0.625684 17.0257 219 0.0000 0.631213 17.1762 220 0.0000 0.636503 17.3201 221 0.0000 0.641652 17.4603 222 0.0000 0.644032 17.5250 223 0.0000 0.649564 17.6755 224 0.0000 0.651376 17.7248 225 0.0000 0.652537 17.7564 226 0.0000 0.660289 17.9674 227 0.0000 0.662276 18.0215 228 0.0000 0.666997 18.1499 229 0.0000 0.670196 18.2370 230 0.0000 0.673241 18.3198 231 0.0000 0.674136 18.3442 232 0.0000 0.681249 18.5377 233 0.0000 0.686582 18.6829 234 0.0000 0.690380 18.7862 235 0.0000 0.691783 18.8244 236 0.0000 0.693681 18.8760 237 0.0000 0.697476 18.9793 238 0.0000 0.700067 19.0498 239 0.0000 0.702617 19.1192 240 0.0000 0.708564 19.2810 241 0.0000 0.709373 19.3030 242 0.0000 0.714564 19.4443 243 0.0000 0.719841 19.5879 244 0.0000 0.721766 19.6403 245 0.0000 0.725165 19.7327 246 0.0000 0.729217 19.8430 247 0.0000 0.732127 19.9222 248 0.0000 0.733425 19.9575 249 0.0000 0.734120 19.9764 250 0.0000 0.735696 20.0193 251 0.0000 0.737041 20.0559 252 0.0000 0.744582 20.2611 253 0.0000 0.745703 20.2916 254 0.0000 0.753287 20.4980 255 0.0000 0.767055 20.8726 256 0.0000 0.768976 20.9249 257 0.0000 0.769596 20.9418 258 0.0000 0.781818 21.2743 259 0.0000 0.787168 21.4199 260 0.0000 0.792781 21.5727 261 0.0000 0.793513 21.5926 262 0.0000 0.798567 21.7301 263 0.0000 0.809478 22.0270 264 0.0000 0.817573 22.2473 265 0.0000 0.824149 22.4262 266 0.0000 0.829634 22.5755 267 0.0000 0.836821 22.7711 268 0.0000 0.843495 22.9527 269 0.0000 0.845361 23.0034 270 0.0000 0.852071 23.1860 271 0.0000 0.865175 23.5426 272 0.0000 0.869302 23.6549 273 0.0000 0.881189 23.9784 274 0.0000 0.885922 24.1072 275 0.0000 0.893035 24.3007 276 0.0000 0.896407 24.3925 277 0.0000 0.903314 24.5804 278 0.0000 0.914385 24.8817 279 0.0000 0.922237 25.0954 280 0.0000 0.923440 25.1281 281 0.0000 0.936012 25.4702 282 0.0000 0.938378 25.5346 283 0.0000 0.944940 25.7131 284 0.0000 0.959548 26.1106 285 0.0000 0.985203 26.8087 286 0.0000 0.992546 27.0086 287 0.0000 0.995891 27.0996 288 0.0000 1.006329 27.3836 289 0.0000 1.015021 27.6201 290 0.0000 1.028780 27.9945 291 0.0000 1.034683 28.1552 292 0.0000 1.058436 28.8015 293 0.0000 1.067966 29.0608 294 0.0000 1.071005 29.1435 295 0.0000 1.087351 29.5883 296 0.0000 1.092551 29.7298 297 0.0000 1.095204 29.8020 298 0.0000 1.098751 29.8985 299 0.0000 1.103557 30.0293 300 0.0000 1.118401 30.4332 301 0.0000 1.126679 30.6585 302 0.0000 1.131574 30.7917 303 0.0000 1.144481 31.1429 304 0.0000 1.167815 31.7779 305 0.0000 1.172771 31.9127 306 0.0000 1.173973 31.9454 307 0.0000 1.179990 32.1092 308 0.0000 1.190630 32.3987 309 0.0000 1.206235 32.8233 310 0.0000 1.217735 33.1363 311 0.0000 1.232198 33.5298 312 0.0000 1.235957 33.6321 313 0.0000 1.237402 33.6714 314 0.0000 1.240035 33.7431 315 0.0000 1.270289 34.5663 316 0.0000 1.280747 34.8509 317 0.0000 1.283572 34.9278 318 0.0000 1.289189 35.0806 319 0.0000 1.295233 35.2451 320 0.0000 1.310988 35.6738 321 0.0000 1.312507 35.7151 322 0.0000 1.324082 36.0301 323 0.0000 1.326665 36.1004 324 0.0000 1.342183 36.5227 325 0.0000 1.345856 36.6226 326 0.0000 1.361000 37.0347 327 0.0000 1.367873 37.2217 328 0.0000 1.387161 37.7466 329 0.0000 1.406020 38.2597 330 0.0000 1.414199 38.4823 331 0.0000 1.431577 38.9552 332 0.0000 1.451200 39.4892 333 0.0000 1.475568 40.1522 334 0.0000 1.486683 40.4547 335 0.0000 1.494114 40.6569 336 0.0000 1.503075 40.9007 337 0.0000 1.514631 41.2152 338 0.0000 1.532900 41.7123 339 0.0000 1.543232 41.9935 340 0.0000 1.570988 42.7487 341 0.0000 1.585008 43.1303 342 0.0000 1.599770 43.5320 343 0.0000 1.616278 43.9812 344 0.0000 1.625820 44.2408 345 0.0000 1.649011 44.8719 346 0.0000 1.649159 44.8759 347 0.0000 1.653300 44.9886 348 0.0000 1.678829 45.6833 349 0.0000 1.684334 45.8331 350 0.0000 1.689680 45.9785 351 0.0000 1.694947 46.1218 352 0.0000 1.715975 46.6940 353 0.0000 1.720936 46.8291 354 0.0000 1.726624 46.9838 355 0.0000 1.737082 47.2684 356 0.0000 1.750564 47.6353 357 0.0000 1.758490 47.8509 358 0.0000 1.761368 47.9292 359 0.0000 1.774591 48.2891 360 0.0000 1.786637 48.6169 361 0.0000 1.802860 49.0583 362 0.0000 1.808723 49.2179 363 0.0000 1.812715 49.3265 364 0.0000 1.816052 49.4173 365 0.0000 1.825336 49.6699 366 0.0000 1.828805 49.7643 367 0.0000 1.831845 49.8470 368 0.0000 1.855001 50.4771 369 0.0000 1.861751 50.6608 370 0.0000 1.865223 50.7553 371 0.0000 1.868337 50.8400 372 0.0000 1.879620 51.1471 373 0.0000 1.884066 51.2680 374 0.0000 1.894384 51.5488 375 0.0000 1.901487 51.7421 376 0.0000 1.915436 52.1217 377 0.0000 1.938204 52.7412 378 0.0000 1.939908 52.7876 379 0.0000 1.947255 52.9875 380 0.0000 1.964378 53.4535 381 0.0000 1.965843 53.4933 382 0.0000 2.004552 54.5466 383 0.0000 2.017175 54.8901 384 0.0000 2.022837 55.0442 385 0.0000 2.029761 55.2326 386 0.0000 2.038781 55.4781 387 0.0000 2.046871 55.6982 388 0.0000 2.051243 55.8172 389 0.0000 2.053505 55.8787 390 0.0000 2.070515 56.3416 391 0.0000 2.073705 56.4284 392 0.0000 2.074703 56.4555 393 0.0000 2.080427 56.6113 394 0.0000 2.086130 56.7665 395 0.0000 2.091109 56.9020 396 0.0000 2.091469 56.9118 397 0.0000 2.104307 57.2611 398 0.0000 2.114481 57.5380 399 0.0000 2.130639 57.9776 400 0.0000 2.132786 58.0361 401 0.0000 2.138589 58.1940 402 0.0000 2.145492 58.3818 403 0.0000 2.151251 58.5385 404 0.0000 2.158894 58.7465 405 0.0000 2.166083 58.9421 406 0.0000 2.167620 58.9839 407 0.0000 2.170780 59.0699 408 0.0000 2.185907 59.4815 409 0.0000 2.188204 59.5441 410 0.0000 2.211965 60.1906 411 0.0000 2.212480 60.2047 412 0.0000 2.252474 61.2929 413 0.0000 2.253545 61.3221 414 0.0000 2.260783 61.5190 415 0.0000 2.267538 61.7028 416 0.0000 2.287703 62.2516 417 0.0000 2.297444 62.5166 418 0.0000 2.302575 62.6562 419 0.0000 2.338186 63.6253 420 0.0000 2.348327 63.9012 421 0.0000 2.353010 64.0287 422 0.0000 2.355365 64.0927 423 0.0000 2.373535 64.5872 424 0.0000 2.393508 65.1307 425 0.0000 2.396844 65.2214 426 0.0000 2.415434 65.7273 427 0.0000 2.423089 65.9356 428 0.0000 2.444510 66.5185 429 0.0000 2.448925 66.6386 430 0.0000 2.451013 66.6955 431 0.0000 2.457454 66.8707 432 0.0000 2.493994 67.8650 433 0.0000 2.504513 68.1513 434 0.0000 2.522908 68.6518 435 0.0000 2.535777 69.0020 436 0.0000 2.537885 69.0594 437 0.0000 2.555884 69.5491 438 0.0000 2.565054 69.7987 439 0.0000 2.568297 69.8869 440 0.0000 2.571511 69.9744 441 0.0000 2.584129 70.3177 442 0.0000 2.606454 70.9252 443 0.0000 2.614541 71.1453 444 0.0000 2.619691 71.2854 445 0.0000 2.636194 71.7345 446 0.0000 2.648261 72.0628 447 0.0000 2.654142 72.2229 448 0.0000 2.656332 72.2825 449 0.0000 2.663157 72.4682 450 0.0000 2.666781 72.5668 451 0.0000 2.680993 72.9535 452 0.0000 2.701782 73.5192 453 0.0000 2.706287 73.6418 454 0.0000 2.711851 73.7932 455 0.0000 2.714227 73.8579 456 0.0000 2.722695 74.0883 457 0.0000 2.728834 74.2553 458 0.0000 2.741431 74.5981 459 0.0000 2.755399 74.9782 460 0.0000 2.756071 74.9965 461 0.0000 2.785137 75.7874 462 0.0000 2.787953 75.8641 463 0.0000 2.819899 76.7333 464 0.0000 2.822498 76.8041 465 0.0000 2.842026 77.3355 466 0.0000 2.856821 77.7381 467 0.0000 2.908293 79.1387 468 0.0000 2.916270 79.3557 469 0.0000 2.992265 81.4237 470 0.0000 2.996386 81.5358 471 0.0000 3.021173 82.2103 472 0.0000 3.033933 82.5575 473 0.0000 3.035646 82.6041 474 0.0000 3.094242 84.1986 475 0.0000 3.105515 84.5054 476 0.0000 3.110704 84.6466 477 0.0000 3.115896 84.7878 478 0.0000 3.119694 84.8912 479 0.0000 3.138045 85.3905 480 0.0000 3.152597 85.7865 481 0.0000 3.168406 86.2167 482 0.0000 3.174199 86.3744 483 0.0000 3.180626 86.5492 484 0.0000 3.290676 89.5439 485 0.0000 3.316812 90.2550 486 0.0000 3.327067 90.5341 487 0.0000 3.346586 91.0652 488 0.0000 3.369438 91.6871 489 0.0000 3.421323 93.0989 490 0.0000 3.435314 93.4797 491 0.0000 3.458615 94.1137 492 0.0000 3.477659 94.6319 493 0.0000 3.503695 95.3404 494 0.0000 3.616740 98.4165 495 0.0000 3.626035 98.6694 496 0.0000 3.662760 99.6688 497 0.0000 3.675778 100.0230 498 0.0000 3.733315 101.5887 499 0.0000 3.745787 101.9280 500 0.0000 3.837172 104.4148 501 0.0000 3.884116 105.6922 502 0.0000 3.975600 108.1816 503 0.0000 4.025398 109.5367 504 0.0000 4.043205 110.0212 505 0.0000 4.047338 110.1337 506 0.0000 4.057831 110.4192 507 0.0000 4.093354 111.3858 508 0.0000 4.158834 113.1676 509 0.0000 4.182104 113.8008 510 0.0000 4.184795 113.8741 511 0.0000 4.196261 114.1861 512 0.0000 4.244712 115.5045 513 0.0000 4.271958 116.2459 514 0.0000 4.287603 116.6716 515 0.0000 4.306220 117.1782 516 0.0000 4.320917 117.5781 517 0.0000 4.327197 117.7490 518 0.0000 4.347503 118.3016 519 0.0000 4.354864 118.5019 520 0.0000 4.415166 120.1428 521 0.0000 4.416955 120.1914 522 0.0000 4.433289 120.6359 523 0.0000 4.444447 120.9395 524 0.0000 4.600190 125.1775 525 0.0000 4.650038 126.5340 526 0.0000 4.695343 127.7668 527 0.0000 4.705396 128.0403 528 0.0000 4.723376 128.5296 529 0.0000 4.756608 129.4339 530 0.0000 4.769675 129.7894 531 0.0000 4.779592 130.0593 532 0.0000 4.783875 130.1758 533 0.0000 4.796579 130.5215 534 0.0000 4.806425 130.7895 535 0.0000 4.827970 131.3757 536 0.0000 4.839460 131.6884 537 0.0000 4.843599 131.8010 538 0.0000 4.914400 133.7276 539 0.0000 4.919444 133.8649 540 0.0000 5.071806 138.0109 541 0.0000 5.093558 138.6028 542 0.0000 5.114892 139.1833 543 0.0000 5.116693 139.2323 544 0.0000 5.137899 139.8093 545 0.0000 5.203017 141.5813 546 0.0000 5.213677 141.8714 547 0.0000 5.251668 142.9052 548 0.0000 5.256387 143.0336 549 0.0000 5.261524 143.1733 550 0.0000 5.279178 143.6537 551 0.0000 5.323198 144.8516 552 0.0000 5.331983 145.0906 553 0.0000 5.336297 145.2080 554 0.0000 5.368002 146.0707 555 0.0000 5.403967 147.0494 556 0.0000 5.437284 147.9560 557 0.0000 5.443394 148.1223 558 0.0000 5.844900 159.0478 559 0.0000 6.397936 174.0967 560 0.0000 6.474602 176.1829 561 0.0000 6.627541 180.3446 562 0.0000 6.631461 180.4512 563 0.0000 7.015004 190.8880 564 0.0000 8.523030 231.9234 565 0.0000 8.551367 232.6945 566 0.0000 8.556609 232.8372 567 0.0000 8.574969 233.3368 568 0.0000 8.598707 233.9827 569 0.0000 8.653002 235.4602 570 0.0000 8.673801 236.0261 571 0.0000 8.713476 237.1057 572 0.0000 8.751910 238.1516 573 0.0000 9.327168 253.8052 574 0.0000 9.429059 256.5777 575 0.0000 9.445986 257.0383 576 0.0000 9.624765 261.9032 577 0.0000 9.724008 264.6037 578 0.0000 9.731308 264.8023 579 0.0000 9.831288 267.5229 580 0.0000 31.985026 870.3568 581 0.0000 31.998516 870.7239 582 0.0000 32.075391 872.8158 583 0.0000 32.118290 873.9831 584 0.0000 43.816196 1192.2993 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.167979 1.462388 1 O : -0.628777 0.483116 2 N : -0.273223 0.003867 3 N : -0.265367 0.003815 4 N : -0.351356 0.007221 5 N : -0.380229 0.007559 6 C : 0.236895 -0.000242 7 C : 0.217435 0.004670 8 C : 0.218119 0.004326 9 C : 0.235881 -0.000559 10 C : 0.277442 0.004750 11 C : -0.058584 -0.001606 12 C : -0.058955 -0.001800 13 C : 0.281869 0.004515 14 C : -0.364325 -0.002133 15 O : -0.325730 0.003388 16 O : -0.324575 0.002543 17 O : -0.355397 0.005293 18 O : -0.355105 0.004574 19 C : -0.240206 -0.000852 20 C : -0.251454 -0.000232 21 C : -0.243777 -0.000194 22 C : -0.237832 -0.000787 23 C : -0.244600 0.000549 24 C : -0.087815 -0.000498 25 C : -0.246438 0.001001 26 C : -0.080944 -0.000975 27 C : -0.160980 0.000156 28 C : -0.237336 0.000834 29 H : 0.057490 -0.000061 30 H : 0.076279 0.000108 31 H : 0.057088 -0.000068 32 H : 0.073261 0.000125 33 H : 0.110747 -0.000012 34 H : 0.112796 0.000091 35 H : 0.099337 -0.000306 36 H : 0.107587 -0.000018 37 H : 0.113056 0.000487 38 H : 0.100835 0.000459 39 H : 0.115870 0.000596 40 H : 0.108005 -0.000009 41 H : 0.097997 0.000493 42 H : 0.111153 0.000082 43 H : 0.108216 -0.000027 44 H : 0.098365 -0.000319 45 H : 0.084999 -0.000018 46 H : 0.080259 0.000014 47 H : 0.086810 -0.000012 48 H : 0.095358 0.000341 49 H : 0.144957 0.003044 50 H : 0.096917 0.000323 Sum of atomic charges : -2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.727270 s : 6.727270 pz : 4.168417 p : 12.687088 px : 4.262829 py : 4.255842 dz2 : 0.897037 d : 6.398665 dxz : 1.348790 dyz : 1.348305 dx2y2 : 0.873320 dxy : 1.931213 f0 : 0.003495 f : 0.018798 f+1 : 0.003780 f-1 : 0.003772 f+2 : 0.002394 f-2 : 0.000237 f+3 : 0.002491 f-3 : 0.002628 g0 : 0.000074 g : 0.000201 g+1 : 0.000037 g-1 : 0.000035 g+2 : 0.000008 g-2 : 0.000007 g+3 : 0.000008 g-3 : 0.000008 g+4 : 0.000016 g-4 : 0.000008 1 O s : 3.891922 s : 3.891922 pz : 1.393008 p : 4.716878 px : 1.661564 py : 1.662306 dz2 : 0.007428 d : 0.018478 dxz : 0.005044 dyz : 0.005002 dx2y2 : 0.000278 dxy : 0.000726 f0 : 0.000593 f : 0.001498 f+1 : 0.000416 f-1 : 0.000413 f+2 : 0.000024 f-2 : 0.000047 f+3 : 0.000002 f-3 : 0.000004 2 N s : 3.505789 s : 3.505789 pz : 1.436973 p : 3.706188 px : 1.279736 py : 0.989479 dz2 : 0.006610 d : 0.056770 dxz : 0.006302 dyz : 0.014061 dx2y2 : 0.013558 dxy : 0.016240 f0 : 0.000783 f : 0.004477 f+1 : 0.000413 f-1 : 0.000713 f+2 : 0.000444 f-2 : 0.000419 f+3 : 0.000815 f-3 : 0.000889 3 N s : 3.503584 s : 3.503584 pz : 1.458605 p : 3.700483 px : 0.973156 py : 1.268722 dz2 : 0.005476 d : 0.056815 dxz : 0.014354 dyz : 0.006866 dx2y2 : 0.013408 dxy : 0.016711 f0 : 0.000878 f : 0.004485 f+1 : 0.000638 f-1 : 0.000427 f+2 : 0.000395 f-2 : 0.000384 f+3 : 0.000936 f-3 : 0.000828 4 N s : 3.509217 s : 3.509217 pz : 1.494415 p : 3.789319 px : 1.248797 py : 1.046106 dz2 : 0.005359 d : 0.049101 dxz : 0.006699 dyz : 0.009110 dx2y2 : 0.011089 dxy : 0.016844 f0 : 0.000735 f : 0.003718 f+1 : 0.000459 f-1 : 0.000521 f+2 : 0.000165 f-2 : 0.000483 f+3 : 0.000614 f-3 : 0.000740 5 N s : 3.515325 s : 3.515325 pz : 1.483439 p : 3.812085 px : 1.057161 py : 1.271485 dz2 : 0.005612 d : 0.049108 dxz : 0.009454 dyz : 0.006471 dx2y2 : 0.010788 dxy : 0.016783 f0 : 0.000726 f : 0.003710 f+1 : 0.000519 f-1 : 0.000419 f+2 : 0.000183 f-2 : 0.000523 f+3 : 0.000752 f-3 : 0.000588 6 C s : 3.025760 s : 3.025760 pz : 1.005012 p : 2.678968 px : 0.749201 py : 0.924754 dz2 : 0.003798 d : 0.058377 dxz : 0.007963 dyz : 0.010222 dx2y2 : 0.016027 dxy : 0.020367 7 C s : 2.999355 s : 2.999355 pz : 0.828433 p : 2.666839 px : 0.931247 py : 0.907159 dz2 : 0.008265 d : 0.116371 dxz : 0.021999 dyz : 0.011917 dx2y2 : 0.027923 dxy : 0.046268 8 C s : 2.995891 s : 2.995891 pz : 0.821987 p : 2.669698 px : 0.920320 py : 0.927390 dz2 : 0.006122 d : 0.116292 dxz : 0.009866 dyz : 0.023688 dx2y2 : 0.027372 dxy : 0.049244 9 C s : 3.025600 s : 3.025600 pz : 1.001297 p : 2.680052 px : 0.911236 py : 0.767519 dz2 : 0.003766 d : 0.058467 dxz : 0.010879 dyz : 0.007517 dx2y2 : 0.016494 dxy : 0.019811 10 C s : 2.989292 s : 2.989292 pz : 0.825384 p : 2.617454 px : 0.863116 py : 0.928954 dz2 : 0.009139 d : 0.115813 dxz : 0.024207 dyz : 0.010314 dx2y2 : 0.029230 dxy : 0.042923 11 C s : 3.048266 s : 3.048266 pz : 1.030834 p : 2.948272 px : 1.062466 py : 0.854972 dz2 : 0.013484 d : 0.062046 dxz : 0.010023 dyz : 0.012462 dx2y2 : 0.011599 dxy : 0.014479 12 C s : 3.051262 s : 3.051262 pz : 1.025013 p : 2.945646 px : 0.859897 py : 1.060737 dz2 : 0.013652 d : 0.062047 dxz : 0.012114 dyz : 0.010361 dx2y2 : 0.010387 dxy : 0.015533 13 C s : 2.982212 s : 2.982212 pz : 0.826938 p : 2.620153 px : 0.933530 py : 0.859685 dz2 : 0.009216 d : 0.115766 dxz : 0.010928 dyz : 0.023745 dx2y2 : 0.028132 dxy : 0.043745 14 C s : 3.240796 s : 3.240796 pz : 1.060327 p : 3.078195 px : 1.010092 py : 1.007776 dz2 : 0.010606 d : 0.045334 dxz : 0.008196 dyz : 0.007771 dx2y2 : 0.010237 dxy : 0.008522 15 O s : 3.710832 s : 3.710832 pz : 1.494641 p : 4.598981 px : 1.357724 py : 1.746616 dz2 : 0.001930 d : 0.015917 dxz : 0.004798 dyz : 0.000278 dx2y2 : 0.005178 dxy : 0.003733 16 O s : 3.713375 s : 3.713375 pz : 1.492986 p : 4.595305 px : 1.755794 py : 1.346525 dz2 : 0.001806 d : 0.015895 dxz : 0.000096 dyz : 0.004770 dx2y2 : 0.005519 dxy : 0.003704 17 O s : 3.746068 s : 3.746068 pz : 1.486842 p : 4.593941 px : 1.361458 py : 1.745640 dz2 : 0.001984 d : 0.015388 dxz : 0.004682 dyz : 0.000434 dx2y2 : 0.004887 dxy : 0.003400 18 O s : 3.744648 s : 3.744648 pz : 1.491416 p : 4.595106 px : 1.752602 py : 1.351088 dz2 : 0.001985 d : 0.015351 dxz : 0.000365 dyz : 0.004731 dx2y2 : 0.004987 dxy : 0.003283 19 C s : 3.086868 s : 3.086868 pz : 1.002239 p : 3.123273 px : 1.066688 py : 1.054346 dz2 : 0.007138 d : 0.030065 dxz : 0.008257 dyz : 0.003061 dx2y2 : 0.006453 dxy : 0.005157 20 C s : 3.100685 s : 3.100685 pz : 1.021760 p : 3.120855 px : 1.049090 py : 1.050005 dz2 : 0.009497 d : 0.029913 dxz : 0.005554 dyz : 0.001919 dx2y2 : 0.007143 dxy : 0.005800 21 C s : 3.094502 s : 3.094502 pz : 1.026279 p : 3.119341 px : 1.048735 py : 1.044327 dz2 : 0.009520 d : 0.029933 dxz : 0.001682 dyz : 0.005674 dx2y2 : 0.006107 dxy : 0.006950 22 C s : 3.087006 s : 3.087006 pz : 1.000140 p : 3.120789 px : 1.057011 py : 1.063639 dz2 : 0.007077 d : 0.030036 dxz : 0.003343 dyz : 0.008053 dx2y2 : 0.005354 dxy : 0.006208 23 C s : 3.369930 s : 3.369930 pz : 1.035679 p : 2.839596 px : 0.993614 py : 0.810303 dz2 : 0.003249 d : 0.035073 dxz : 0.004712 dyz : 0.004439 dx2y2 : 0.009555 dxy : 0.013119 24 C s : 3.203471 s : 3.203471 pz : 1.030217 p : 2.848123 px : 0.858686 py : 0.959220 dz2 : 0.003194 d : 0.036221 dxz : 0.002273 dyz : 0.007120 dx2y2 : 0.013334 dxy : 0.010299 25 C s : 3.371712 s : 3.371712 pz : 1.036851 p : 2.839659 px : 0.823374 py : 0.979433 dz2 : 0.003254 d : 0.035067 dxz : 0.004774 dyz : 0.004345 dx2y2 : 0.009270 dxy : 0.013424 26 C s : 3.202473 s : 3.202473 pz : 1.028529 p : 2.842228 px : 0.953196 py : 0.860503 dz2 : 0.003153 d : 0.036243 dxz : 0.006969 dyz : 0.002477 dx2y2 : 0.012724 dxy : 0.010920 27 C s : 3.036635 s : 3.036635 pz : 1.034395 p : 3.093491 px : 1.027642 py : 1.031454 dz2 : 0.009608 d : 0.030855 dxz : 0.004062 dyz : 0.003239 dx2y2 : 0.008685 dxy : 0.005261 28 C s : 3.094896 s : 3.094896 pz : 0.961203 p : 3.111781 px : 1.078184 py : 1.072394 dz2 : 0.006520 d : 0.030658 dxz : 0.006831 dyz : 0.006305 dx2y2 : 0.005862 dxy : 0.005140 29 H s : 0.942510 s : 0.942510 30 H s : 0.923721 s : 0.923721 31 H s : 0.942912 s : 0.942912 32 H s : 0.926739 s : 0.926739 33 H s : 0.889253 s : 0.889253 34 H s : 0.887204 s : 0.887204 35 H s : 0.900663 s : 0.900663 36 H s : 0.892413 s : 0.892413 37 H s : 0.886944 s : 0.886944 38 H s : 0.899165 s : 0.899165 39 H s : 0.884130 s : 0.884130 40 H s : 0.891995 s : 0.891995 41 H s : 0.902003 s : 0.902003 42 H s : 0.888847 s : 0.888847 43 H s : 0.891784 s : 0.891784 44 H s : 0.901635 s : 0.901635 45 H s : 0.915001 s : 0.915001 46 H s : 0.919741 s : 0.919741 47 H s : 0.913190 s : 0.913190 48 H s : 0.904642 s : 0.904642 49 H s : 0.855043 s : 0.855043 50 H s : 0.903083 s : 0.903083 SPIN 0 Fes : 0.030446 s : 0.030446 pz : -0.003710 p : -0.029456 px : -0.013008 py : -0.012738 dz2 : 0.090104 d : 1.460478 dxz : 0.630908 dyz : 0.642544 dx2y2 : 0.083204 dxy : 0.013718 f0 : -0.000097 f : 0.000926 f+1 : 0.000420 f-1 : 0.000427 f+2 : -0.000067 f-2 : 0.000001 f+3 : 0.000121 f-3 : 0.000121 g0 : -0.000005 g : -0.000006 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000007 g-2 : 0.000005 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.011596 s : 0.011596 pz : -0.048141 p : 0.471750 px : 0.259856 py : 0.260035 dz2 : 0.000059 d : -0.000140 dxz : -0.000097 dyz : -0.000085 dx2y2 : 0.000006 dxy : -0.000023 f0 : -0.000061 f : -0.000090 f+1 : -0.000014 f-1 : -0.000014 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.001293 s : 0.001293 pz : -0.003739 p : 0.001575 px : 0.005222 py : 0.000092 dz2 : 0.000177 d : 0.000920 dxz : 0.000706 dyz : 0.000042 dx2y2 : 0.000414 dxy : -0.000420 f0 : 0.000007 f : 0.000080 f+1 : 0.000010 f-1 : 0.000001 f+2 : 0.000037 f-2 : -0.000005 f+3 : 0.000037 f-3 : -0.000006 3 N s : 0.001390 s : 0.001390 pz : -0.000843 p : 0.001489 px : -0.000098 py : 0.002430 dz2 : 0.000065 d : 0.000858 dxz : 0.000032 dyz : 0.000871 dx2y2 : 0.000349 dxy : -0.000459 f0 : 0.000007 f : 0.000078 f+1 : -0.000000 f-1 : 0.000004 f+2 : 0.000045 f-2 : -0.000001 f+3 : -0.000004 f-3 : 0.000028 4 N s : 0.002954 s : 0.002954 pz : -0.005871 p : 0.003179 px : 0.009257 py : -0.000208 dz2 : 0.000333 d : 0.001029 dxz : 0.000580 dyz : -0.000006 dx2y2 : 0.000560 dxy : -0.000438 f0 : 0.000004 f : 0.000059 f+1 : 0.000009 f-1 : 0.000002 f+2 : 0.000016 f-2 : 0.000003 f+3 : 0.000018 f-3 : 0.000006 5 N s : 0.003048 s : 0.003048 pz : -0.006684 p : 0.003482 px : -0.000136 py : 0.010302 dz2 : 0.000369 d : 0.000974 dxz : -0.000030 dyz : 0.000483 dx2y2 : 0.000634 dxy : -0.000482 f0 : 0.000002 f : 0.000055 f+1 : 0.000002 f-1 : 0.000015 f+2 : 0.000013 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000022 6 C s : -0.000067 s : -0.000067 pz : -0.000581 p : -0.000306 px : 0.000161 py : 0.000114 dz2 : -0.000001 d : 0.000131 dxz : -0.000007 dyz : -0.000048 dx2y2 : 0.000060 dxy : 0.000127 7 C s : 0.000458 s : 0.000458 pz : 0.003269 p : 0.004035 px : 0.001402 py : -0.000636 dz2 : 0.000025 d : 0.000177 dxz : -0.000030 dyz : 0.000044 dx2y2 : 0.000010 dxy : 0.000128 8 C s : 0.000348 s : 0.000348 pz : 0.002904 p : 0.003810 px : -0.000539 py : 0.001444 dz2 : 0.000007 d : 0.000168 dxz : 0.000033 dyz : 0.000015 dx2y2 : 0.000042 dxy : 0.000072 9 C s : -0.000032 s : -0.000032 pz : -0.000884 p : -0.000660 px : 0.000008 py : 0.000215 dz2 : 0.000002 d : 0.000133 dxz : -0.000012 dyz : -0.000005 dx2y2 : 0.000018 dxy : 0.000130 10 C s : 0.000638 s : 0.000638 pz : 0.003390 p : 0.003945 px : 0.000177 py : 0.000378 dz2 : 0.000001 d : 0.000167 dxz : -0.000067 dyz : 0.000026 dx2y2 : 0.000213 dxy : -0.000006 11 C s : -0.000190 s : -0.000190 pz : -0.000295 p : -0.001483 px : -0.000044 py : -0.001143 dz2 : -0.000010 d : 0.000067 dxz : -0.000014 dyz : -0.000004 dx2y2 : -0.000006 dxy : 0.000101 12 C s : -0.000317 s : -0.000317 pz : -0.000309 p : -0.001552 px : -0.001046 py : -0.000196 dz2 : -0.000020 d : 0.000069 dxz : 0.000012 dyz : -0.000018 dx2y2 : -0.000004 dxy : 0.000098 13 C s : 0.000752 s : 0.000752 pz : 0.002949 p : 0.003595 px : 0.000470 py : 0.000177 dz2 : 0.000000 d : 0.000168 dxz : 0.000008 dyz : -0.000087 dx2y2 : 0.000249 dxy : -0.000002 14 C s : -0.000642 s : -0.000642 pz : 0.000047 p : -0.001520 px : -0.000769 py : -0.000798 dz2 : -0.000005 d : 0.000029 dxz : 0.000004 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000027 15 O s : 0.000014 s : 0.000014 pz : 0.006093 p : 0.003380 px : -0.000245 py : -0.002468 dz2 : 0.000001 d : -0.000005 dxz : -0.000010 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000003 16 O s : -0.000059 s : -0.000059 pz : 0.004340 p : 0.002605 px : -0.001761 py : 0.000027 dz2 : 0.000001 d : -0.000003 dxz : 0.000000 dyz : -0.000008 dx2y2 : 0.000001 dxy : 0.000003 17 O s : 0.000102 s : 0.000102 pz : 0.005064 p : 0.005200 px : -0.001595 py : 0.001730 dz2 : 0.000001 d : -0.000009 dxz : -0.000009 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000001 18 O s : 0.000086 s : 0.000086 pz : 0.003572 p : 0.004495 px : 0.002317 py : -0.001394 dz2 : 0.000001 d : -0.000007 dxz : 0.000001 dyz : -0.000007 dx2y2 : 0.000000 dxy : -0.000002 19 C s : 0.000038 s : 0.000038 pz : -0.000595 p : -0.000869 px : -0.000326 py : 0.000052 dz2 : -0.000007 d : -0.000020 dxz : -0.000002 dyz : -0.000007 dx2y2 : -0.000003 dxy : -0.000002 20 C s : -0.000175 s : -0.000175 pz : -0.000267 p : -0.000087 px : 0.000363 py : -0.000182 dz2 : 0.000012 d : 0.000029 dxz : 0.000004 dyz : 0.000000 dx2y2 : 0.000009 dxy : 0.000004 21 C s : -0.000168 s : -0.000168 pz : -0.000294 p : -0.000057 px : -0.000160 py : 0.000397 dz2 : 0.000012 d : 0.000031 dxz : -0.000000 dyz : 0.000004 dx2y2 : 0.000008 dxy : 0.000007 22 C s : 0.000029 s : 0.000029 pz : -0.000532 p : -0.000794 px : 0.000069 py : -0.000332 dz2 : -0.000005 d : -0.000022 dxz : -0.000009 dyz : -0.000003 dx2y2 : -0.000002 dxy : -0.000002 23 C s : 0.000236 s : 0.000236 pz : 0.000017 p : 0.000309 px : 0.000313 py : -0.000021 dz2 : 0.000002 d : 0.000004 dxz : -0.000011 dyz : -0.000003 dx2y2 : 0.000007 dxy : 0.000008 24 C s : -0.000035 s : -0.000035 pz : -0.000456 p : -0.000465 px : -0.000016 py : 0.000006 dz2 : 0.000002 d : 0.000002 dxz : -0.000000 dyz : -0.000003 dx2y2 : -0.000001 dxy : 0.000004 25 C s : 0.000306 s : 0.000306 pz : 0.000241 p : 0.000699 px : -0.000036 py : 0.000494 dz2 : 0.000000 d : -0.000003 dxz : -0.000005 dyz : -0.000012 dx2y2 : 0.000007 dxy : 0.000006 26 C s : -0.000109 s : -0.000109 pz : -0.000821 p : -0.000873 px : -0.000016 py : -0.000036 dz2 : 0.000002 d : 0.000007 dxz : -0.000002 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000006 27 C s : -0.000001 s : -0.000001 pz : 0.000013 p : 0.000168 px : 0.000084 py : 0.000071 dz2 : -0.000004 d : -0.000011 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000006 dxy : 0.000000 28 C s : 0.000171 s : 0.000171 pz : -0.000696 p : 0.000646 px : 0.000690 py : 0.000652 dz2 : 0.000000 d : 0.000018 dxz : -0.000002 dyz : -0.000001 dx2y2 : 0.000007 dxy : 0.000013 29 H s : -0.000061 s : -0.000061 30 H s : 0.000108 s : 0.000108 31 H s : -0.000068 s : -0.000068 32 H s : 0.000125 s : 0.000125 33 H s : -0.000012 s : -0.000012 34 H s : 0.000091 s : 0.000091 35 H s : -0.000306 s : -0.000306 36 H s : -0.000018 s : -0.000018 37 H s : 0.000487 s : 0.000487 38 H s : 0.000459 s : 0.000459 39 H s : 0.000596 s : 0.000596 40 H s : -0.000009 s : -0.000009 41 H s : 0.000493 s : 0.000493 42 H s : 0.000082 s : 0.000082 43 H s : -0.000027 s : -0.000027 44 H s : -0.000319 s : -0.000319 45 H s : -0.000018 s : -0.000018 46 H s : 0.000014 s : 0.000014 47 H s : -0.000012 s : -0.000012 48 H s : 0.000341 s : 0.000341 49 H s : 0.003044 s : 0.003044 50 H s : 0.000323 s : 0.000323 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.715595 1.479425 1 O : -0.279499 0.460414 2 N : -0.524084 0.008706 3 N : -0.524580 0.008710 4 N : -0.541785 0.008258 5 N : -0.543059 0.009121 6 C : 0.251757 -0.000551 7 C : 0.314766 0.002599 8 C : 0.314756 0.002278 9 C : 0.251948 -0.000885 10 C : 0.307889 0.003144 11 C : 0.167839 -0.000910 12 C : 0.167421 -0.000897 13 C : 0.307806 0.002850 14 C : -0.077530 0.000044 15 O : -0.265508 0.003533 16 O : -0.264404 0.002769 17 O : -0.279716 0.005253 18 O : -0.281360 0.004552 19 C : -0.310584 -0.000981 20 C : -0.307520 0.000457 21 C : -0.305589 0.000478 22 C : -0.311313 -0.000914 23 C : -0.150895 0.000629 24 C : -0.160643 -0.000427 25 C : -0.151800 0.000945 26 C : -0.159071 -0.000771 27 C : -0.321683 0.000178 28 C : -0.300688 0.000746 29 H : 0.131807 -0.000017 30 H : 0.127605 0.000065 31 H : 0.131792 -0.000023 32 H : 0.126952 0.000073 33 H : 0.122064 -0.000039 34 H : 0.122134 0.000053 35 H : 0.117229 -0.000229 36 H : 0.120991 0.000050 37 H : 0.125183 0.000147 38 H : 0.117167 0.000268 39 H : 0.126932 0.000161 40 H : 0.121045 0.000057 41 H : 0.116700 0.000287 42 H : 0.121416 0.000042 43 H : 0.121116 -0.000040 44 H : 0.116423 -0.000240 45 H : 0.110535 -0.000035 46 H : 0.110876 -0.000016 47 H : 0.110758 -0.000035 48 H : 0.115202 0.000192 49 H : 0.163453 0.000339 50 H : 0.115349 0.000185 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.251851 s : 6.251851 pz : 4.324823 p : 13.077364 px : 4.376860 py : 4.375680 dz2 : 1.170752 d : 7.335047 dxz : 1.518778 dyz : 1.520030 dx2y2 : 1.104572 dxy : 2.020915 f0 : 0.012046 f : 0.050849 f+1 : 0.008928 f-1 : 0.008847 f+2 : 0.005710 f-2 : 0.000633 f+3 : 0.007135 f-3 : 0.007550 g0 : 0.000191 g : 0.000485 g+1 : 0.000078 g-1 : 0.000074 g+2 : 0.000023 g-2 : 0.000010 g+3 : 0.000023 g-3 : 0.000024 g+4 : 0.000034 g-4 : 0.000028 1 O s : 3.625642 s : 3.625642 pz : 1.382950 p : 4.605280 px : 1.611650 py : 1.610680 dz2 : 0.019750 d : 0.044889 dxz : 0.011403 dyz : 0.011280 dx2y2 : 0.000728 dxy : 0.001727 f0 : 0.001577 f : 0.003688 f+1 : 0.000938 f-1 : 0.000925 f+2 : 0.000060 f-2 : 0.000176 f+3 : 0.000005 f-3 : 0.000008 2 N s : 3.173245 s : 3.173245 pz : 1.413239 p : 4.064752 px : 1.386867 py : 1.264646 dz2 : 0.028868 d : 0.263329 dxz : 0.021134 dyz : 0.050079 dx2y2 : 0.077557 dxy : 0.085691 f0 : 0.002206 f : 0.022758 f+1 : 0.001253 f-1 : 0.003270 f+2 : 0.001900 f-2 : 0.002743 f+3 : 0.004196 f-3 : 0.007191 3 N s : 3.173007 s : 3.173007 pz : 1.419181 p : 4.065150 px : 1.261216 py : 1.384753 dz2 : 0.027570 d : 0.263632 dxz : 0.048011 dyz : 0.020270 dx2y2 : 0.079609 dxy : 0.088172 f0 : 0.002160 f : 0.022791 f+1 : 0.003375 f-1 : 0.001284 f+2 : 0.001603 f-2 : 0.002466 f+3 : 0.007271 f-3 : 0.004631 4 N s : 3.197148 s : 3.197148 pz : 1.451622 p : 4.081048 px : 1.375270 py : 1.254156 dz2 : 0.026836 d : 0.243293 dxz : 0.021415 dyz : 0.037041 dx2y2 : 0.073727 dxy : 0.084273 f0 : 0.001931 f : 0.020296 f+1 : 0.001545 f-1 : 0.002811 f+2 : 0.001102 f-2 : 0.002596 f+3 : 0.005050 f-3 : 0.005261 5 N s : 3.198259 s : 3.198259 pz : 1.445165 p : 4.081691 px : 1.256694 py : 1.379832 dz2 : 0.027175 d : 0.242863 dxz : 0.039464 dyz : 0.020775 dx2y2 : 0.070056 dxy : 0.085393 f0 : 0.001945 f : 0.020246 f+1 : 0.002874 f-1 : 0.001448 f+2 : 0.000996 f-2 : 0.002850 f+3 : 0.005527 f-3 : 0.004606 6 C s : 2.744990 s : 2.744990 pz : 0.943901 p : 2.861390 px : 1.019347 py : 0.898142 dz2 : 0.008844 d : 0.141862 dxz : 0.015958 dyz : 0.021335 dx2y2 : 0.040656 dxy : 0.055069 7 C s : 2.742069 s : 2.742069 pz : 0.783263 p : 2.681600 px : 0.967229 py : 0.931107 dz2 : 0.018772 d : 0.261566 dxz : 0.046213 dyz : 0.022274 dx2y2 : 0.065895 dxy : 0.108411 8 C s : 2.741989 s : 2.741989 pz : 0.776567 p : 2.681714 px : 0.937857 py : 0.967289 dz2 : 0.014812 d : 0.261540 dxz : 0.017962 dyz : 0.048248 dx2y2 : 0.067334 dxy : 0.113184 9 C s : 2.744855 s : 2.744855 pz : 0.943908 p : 2.861193 px : 0.893555 py : 1.023730 dz2 : 0.008727 d : 0.142005 dxz : 0.022666 dyz : 0.015033 dx2y2 : 0.040094 dxy : 0.055484 10 C s : 2.744066 s : 2.744066 pz : 0.798534 p : 2.688557 px : 0.938966 py : 0.951056 dz2 : 0.019145 d : 0.259488 dxz : 0.051086 dyz : 0.021534 dx2y2 : 0.076132 dxy : 0.091591 11 C s : 2.776799 s : 2.776799 pz : 1.035559 p : 2.914051 px : 1.005651 py : 0.872841 dz2 : 0.030490 d : 0.141310 dxz : 0.025572 dyz : 0.025634 dx2y2 : 0.023475 dxy : 0.036140 12 C s : 2.776868 s : 2.776868 pz : 1.032593 p : 2.914479 px : 0.880078 py : 1.001808 dz2 : 0.031250 d : 0.141233 dxz : 0.024165 dyz : 0.026454 dx2y2 : 0.021052 dxy : 0.038312 13 C s : 2.743914 s : 2.743914 pz : 0.801086 p : 2.688809 px : 0.945729 py : 0.941995 dz2 : 0.019161 d : 0.259471 dxz : 0.023327 dyz : 0.050135 dx2y2 : 0.072328 dxy : 0.094519 14 C s : 2.856480 s : 2.856480 pz : 1.053685 p : 3.110706 px : 1.029001 py : 1.028019 dz2 : 0.027285 d : 0.110344 dxz : 0.017954 dyz : 0.016851 dx2y2 : 0.023911 dxy : 0.024343 15 O s : 3.539777 s : 3.539777 pz : 1.495114 p : 4.698381 px : 1.459630 py : 1.743637 dz2 : 0.003646 d : 0.027351 dxz : 0.006681 dyz : 0.000425 dx2y2 : 0.010564 dxy : 0.006036 16 O s : 3.540365 s : 3.540365 pz : 1.491156 p : 4.696709 px : 1.754156 py : 1.451396 dz2 : 0.003757 d : 0.027331 dxz : 0.000129 dyz : 0.006096 dx2y2 : 0.011320 dxy : 0.006028 17 O s : 3.545338 s : 3.545338 pz : 1.495336 p : 4.707794 px : 1.456750 py : 1.755708 dz2 : 0.003444 d : 0.026584 dxz : 0.007123 dyz : 0.000672 dx2y2 : 0.009455 dxy : 0.005890 18 O s : 3.545369 s : 3.545369 pz : 1.500824 p : 4.709443 px : 1.758222 py : 1.450398 dz2 : 0.003423 d : 0.026547 dxz : 0.000561 dyz : 0.007273 dx2y2 : 0.009825 dxy : 0.005466 19 C s : 2.955786 s : 2.955786 pz : 1.048989 p : 3.284020 px : 1.119043 py : 1.115987 dz2 : 0.017909 d : 0.070779 dxz : 0.019482 dyz : 0.006754 dx2y2 : 0.014775 dxy : 0.011859 20 C s : 2.952600 s : 2.952600 pz : 1.080098 p : 3.283904 px : 1.094318 py : 1.109488 dz2 : 0.021758 d : 0.071016 dxz : 0.014693 dyz : 0.004489 dx2y2 : 0.016782 dxy : 0.013294 21 C s : 2.952697 s : 2.952697 pz : 1.083254 p : 3.281867 px : 1.109018 py : 1.089595 dz2 : 0.021792 d : 0.071025 dxz : 0.003966 dyz : 0.014923 dx2y2 : 0.014366 dxy : 0.015978 22 C s : 2.955303 s : 2.955303 pz : 1.047508 p : 3.285132 px : 1.119959 py : 1.117664 dz2 : 0.017845 d : 0.070878 dxz : 0.007308 dyz : 0.019137 dx2y2 : 0.012322 dxy : 0.014267 23 C s : 2.896272 s : 2.896272 pz : 1.027612 p : 3.165947 px : 1.061859 py : 1.076477 dz2 : 0.006938 d : 0.088675 dxz : 0.009487 dyz : 0.008883 dx2y2 : 0.028621 dxy : 0.034746 24 C s : 2.897640 s : 2.897640 pz : 1.020556 p : 3.170626 px : 1.065784 py : 1.084286 dz2 : 0.006980 d : 0.092377 dxz : 0.003818 dyz : 0.015538 dx2y2 : 0.036048 dxy : 0.029993 25 C s : 2.896351 s : 2.896351 pz : 1.027813 p : 3.166747 px : 1.075470 py : 1.063464 dz2 : 0.006950 d : 0.088701 dxz : 0.009681 dyz : 0.008605 dx2y2 : 0.028250 dxy : 0.035216 26 C s : 2.897569 s : 2.897569 pz : 1.019330 p : 3.168984 px : 1.083364 py : 1.066290 dz2 : 0.006920 d : 0.092518 dxz : 0.015151 dyz : 0.004286 dx2y2 : 0.034851 dxy : 0.031311 27 C s : 2.953390 s : 2.953390 pz : 1.109595 p : 3.294836 px : 1.089072 py : 1.096169 dz2 : 0.022276 d : 0.073457 dxz : 0.009767 dyz : 0.007870 dx2y2 : 0.019252 dxy : 0.014292 28 C s : 2.954029 s : 2.954029 pz : 1.027527 p : 3.274397 px : 1.124896 py : 1.121974 dz2 : 0.018025 d : 0.072262 dxz : 0.015204 dyz : 0.014065 dx2y2 : 0.013324 dxy : 0.011645 29 H s : 0.868193 s : 0.868193 30 H s : 0.872395 s : 0.872395 31 H s : 0.868208 s : 0.868208 32 H s : 0.873048 s : 0.873048 33 H s : 0.877936 s : 0.877936 34 H s : 0.877866 s : 0.877866 35 H s : 0.882771 s : 0.882771 36 H s : 0.879009 s : 0.879009 37 H s : 0.874817 s : 0.874817 38 H s : 0.882833 s : 0.882833 39 H s : 0.873068 s : 0.873068 40 H s : 0.878955 s : 0.878955 41 H s : 0.883300 s : 0.883300 42 H s : 0.878584 s : 0.878584 43 H s : 0.878884 s : 0.878884 44 H s : 0.883577 s : 0.883577 45 H s : 0.889465 s : 0.889465 46 H s : 0.889124 s : 0.889124 47 H s : 0.889242 s : 0.889242 48 H s : 0.884798 s : 0.884798 49 H s : 0.836547 s : 0.836547 50 H s : 0.884651 s : 0.884651 SPIN 0 Fes : 0.002929 s : 0.002929 pz : -0.000304 p : 0.002945 px : 0.001716 py : 0.001534 dz2 : 0.083044 d : 1.470490 dxz : 0.643373 dyz : 0.655190 dx2y2 : 0.072149 dxy : 0.016733 f0 : -0.000286 f : 0.003055 f+1 : 0.001467 f-1 : 0.001518 f+2 : -0.000189 f-2 : 0.000023 f+3 : 0.000264 f-3 : 0.000257 g0 : -0.000005 g : 0.000006 g+1 : 0.000003 g-1 : 0.000004 g+2 : -0.000006 g-2 : 0.000007 g+3 : 0.000002 g-3 : 0.000002 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.006678 s : 0.006678 pz : -0.038969 p : 0.441276 px : 0.240183 py : 0.240062 dz2 : 0.000459 d : 0.011598 dxz : 0.005578 dyz : 0.005592 dx2y2 : 0.000052 dxy : -0.000084 f0 : 0.000011 f : 0.000863 f+1 : 0.000421 f-1 : 0.000424 f+2 : 0.000010 f-2 : -0.000002 f+3 : 0.000000 f-3 : -0.000000 2 N s : 0.002718 s : 0.002718 pz : -0.004014 p : 0.002303 px : 0.006143 py : 0.000174 dz2 : 0.001272 d : 0.003277 dxz : 0.001890 dyz : 0.000057 dx2y2 : 0.001100 dxy : -0.001043 f0 : 0.000023 f : 0.000408 f+1 : 0.000134 f-1 : -0.000001 f+2 : 0.000086 f-2 : -0.000010 f+3 : 0.000213 f-3 : -0.000037 3 N s : 0.002741 s : 0.002741 pz : -0.001989 p : 0.002486 px : 0.000143 py : 0.004332 dz2 : 0.000812 d : 0.003079 dxz : 0.000083 dyz : 0.002408 dx2y2 : 0.000906 dxy : -0.001130 f0 : 0.000040 f : 0.000404 f+1 : -0.000001 f-1 : 0.000097 f+2 : 0.000127 f-2 : 0.000002 f+3 : -0.000028 f-3 : 0.000167 4 N s : 0.002291 s : 0.002291 pz : -0.006566 p : 0.002088 px : 0.008028 py : 0.000626 dz2 : 0.001812 d : 0.003507 dxz : 0.001683 dyz : -0.000007 dx2y2 : 0.001218 dxy : -0.001198 f0 : 0.000012 f : 0.000371 f+1 : 0.000123 f-1 : 0.000007 f+2 : 0.000033 f-2 : 0.000022 f+3 : 0.000141 f-3 : 0.000033 5 N s : 0.002471 s : 0.002471 pz : -0.006991 p : 0.002921 px : 0.000628 py : 0.009285 dz2 : 0.001989 d : 0.003368 dxz : -0.000047 dyz : 0.001336 dx2y2 : 0.001416 dxy : -0.001326 f0 : 0.000008 f : 0.000362 f+1 : 0.000005 f-1 : 0.000144 f+2 : 0.000022 f-2 : 0.000010 f+3 : 0.000001 f-3 : 0.000172 6 C s : -0.000173 s : -0.000173 pz : -0.000771 p : -0.000725 px : 0.000014 py : 0.000032 dz2 : 0.000003 d : 0.000347 dxz : -0.000004 dyz : -0.000122 dx2y2 : 0.000141 dxy : 0.000329 7 C s : 0.000050 s : 0.000050 pz : 0.002451 p : 0.002085 px : 0.000066 py : -0.000433 dz2 : 0.000110 d : 0.000464 dxz : -0.000075 dyz : 0.000003 dx2y2 : 0.000090 dxy : 0.000336 8 C s : 0.000049 s : 0.000049 pz : 0.002007 p : 0.001773 px : -0.000269 py : 0.000035 dz2 : 0.000057 d : 0.000457 dxz : 0.000010 dyz : 0.000027 dx2y2 : 0.000159 dxy : 0.000205 9 C s : -0.000176 s : -0.000176 pz : -0.001006 p : -0.001062 px : -0.000102 py : 0.000046 dz2 : 0.000016 d : 0.000353 dxz : -0.000056 dyz : 0.000003 dx2y2 : 0.000049 dxy : 0.000342 10 C s : 0.000125 s : 0.000125 pz : 0.002263 p : 0.002662 px : -0.000374 py : 0.000773 dz2 : 0.000088 d : 0.000357 dxz : -0.000193 dyz : 0.000012 dx2y2 : 0.000447 dxy : 0.000004 11 C s : -0.000163 s : -0.000163 pz : -0.000141 p : -0.000917 px : 0.000074 py : -0.000850 dz2 : -0.000018 d : 0.000170 dxz : -0.000042 dyz : -0.000045 dx2y2 : 0.000003 dxy : 0.000272 12 C s : -0.000156 s : -0.000156 pz : -0.000177 p : -0.000925 px : -0.000750 py : 0.000002 dz2 : -0.000036 d : 0.000185 dxz : -0.000011 dyz : -0.000049 dx2y2 : 0.000006 dxy : 0.000275 13 C s : 0.000143 s : 0.000143 pz : 0.001758 p : 0.002349 px : 0.000887 py : -0.000297 dz2 : 0.000076 d : 0.000358 dxz : -0.000011 dyz : -0.000226 dx2y2 : 0.000496 dxy : 0.000023 14 C s : 0.000031 s : 0.000031 pz : -0.000033 p : -0.000076 px : -0.000002 py : -0.000041 dz2 : 0.000007 d : 0.000089 dxz : 0.000011 dyz : -0.000000 dx2y2 : 0.000010 dxy : 0.000061 15 O s : 0.000142 s : 0.000142 pz : 0.005883 p : 0.003375 px : -0.000190 py : -0.002319 dz2 : 0.000003 d : 0.000016 dxz : 0.000012 dyz : 0.000002 dx2y2 : 0.000001 dxy : -0.000002 16 O s : 0.000143 s : 0.000143 pz : 0.004197 p : 0.002612 px : -0.001652 py : 0.000067 dz2 : 0.000003 d : 0.000015 dxz : 0.000001 dyz : 0.000011 dx2y2 : 0.000000 dxy : 0.000000 17 O s : 0.000145 s : 0.000145 pz : 0.004819 p : 0.005087 px : -0.001435 py : 0.001703 dz2 : 0.000001 d : 0.000021 dxz : 0.000011 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000007 18 O s : 0.000143 s : 0.000143 pz : 0.003369 p : 0.004389 px : 0.002270 py : -0.001250 dz2 : 0.000001 d : 0.000020 dxz : 0.000002 dyz : 0.000008 dx2y2 : 0.000000 dxy : 0.000009 19 C s : -0.000183 s : -0.000183 pz : -0.000497 p : -0.000764 px : -0.000267 py : 0.000001 dz2 : -0.000008 d : -0.000034 dxz : 0.000005 dyz : -0.000016 dx2y2 : -0.000007 dxy : -0.000008 20 C s : 0.000304 s : 0.000304 pz : -0.000183 p : 0.000100 px : 0.000400 py : -0.000117 dz2 : 0.000017 d : 0.000053 dxz : 0.000004 dyz : -0.000001 dx2y2 : 0.000022 dxy : 0.000012 21 C s : 0.000325 s : 0.000325 pz : -0.000209 p : 0.000098 px : -0.000114 py : 0.000421 dz2 : 0.000016 d : 0.000055 dxz : -0.000002 dyz : 0.000003 dx2y2 : 0.000020 dxy : 0.000018 22 C s : -0.000173 s : -0.000173 pz : -0.000454 p : -0.000704 px : 0.000027 py : -0.000277 dz2 : -0.000004 d : -0.000037 dxz : -0.000021 dyz : 0.000001 dx2y2 : -0.000004 dxy : -0.000009 23 C s : 0.000252 s : 0.000252 pz : -0.000039 p : 0.000372 px : 0.000312 py : 0.000099 dz2 : 0.000006 d : 0.000005 dxz : -0.000021 dyz : -0.000008 dx2y2 : 0.000009 dxy : 0.000019 24 C s : 0.000015 s : 0.000015 pz : -0.000433 p : -0.000449 px : -0.000013 py : -0.000003 dz2 : 0.000006 d : 0.000007 dxz : -0.000000 dyz : -0.000008 dx2y2 : -0.000003 dxy : 0.000012 25 C s : 0.000268 s : 0.000268 pz : 0.000177 p : 0.000688 px : 0.000079 py : 0.000433 dz2 : 0.000005 d : -0.000011 dxz : -0.000015 dyz : -0.000022 dx2y2 : 0.000008 dxy : 0.000014 26 C s : -0.000000 s : -0.000000 pz : -0.000761 p : -0.000790 px : -0.000004 py : -0.000024 dz2 : 0.000003 d : 0.000019 dxz : -0.000004 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000021 27 C s : 0.000123 s : 0.000123 pz : 0.000011 p : 0.000079 px : 0.000041 py : 0.000027 dz2 : -0.000009 d : -0.000024 dxz : -0.000000 dyz : 0.000001 dx2y2 : -0.000014 dxy : -0.000002 28 C s : 0.000482 s : 0.000482 pz : -0.000504 p : 0.000250 px : 0.000387 py : 0.000367 dz2 : -0.000005 d : 0.000015 dxz : -0.000009 dyz : -0.000008 dx2y2 : 0.000027 dxy : 0.000010 29 H s : -0.000017 s : -0.000017 30 H s : 0.000065 s : 0.000065 31 H s : -0.000023 s : -0.000023 32 H s : 0.000073 s : 0.000073 33 H s : -0.000039 s : -0.000039 34 H s : 0.000053 s : 0.000053 35 H s : -0.000229 s : -0.000229 36 H s : 0.000050 s : 0.000050 37 H s : 0.000147 s : 0.000147 38 H s : 0.000268 s : 0.000268 39 H s : 0.000161 s : 0.000161 40 H s : 0.000057 s : 0.000057 41 H s : 0.000287 s : 0.000287 42 H s : 0.000042 s : 0.000042 43 H s : -0.000040 s : -0.000040 44 H s : -0.000240 s : -0.000240 45 H s : -0.000035 s : -0.000035 46 H s : -0.000016 s : -0.000016 47 H s : -0.000035 s : -0.000035 48 H s : 0.000192 s : 0.000192 49 H s : 0.000339 s : 0.000339 50 H s : 0.000185 s : 0.000185 ***************************** * 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 25.8320 26.0000 0.1680 6.1068 5.1797 0.9270 1 O 8.6288 8.0000 -0.6288 2.0822 1.9394 0.1428 2 N 7.2732 7.0000 -0.2732 2.8199 2.8192 0.0007 3 N 7.2654 7.0000 -0.2654 2.8205 2.8199 0.0007 4 N 7.3514 7.0000 -0.3514 2.8053 2.8043 0.0010 5 N 7.3802 7.0000 -0.3802 2.8254 2.8244 0.0010 6 C 5.7631 6.0000 0.2369 3.7629 3.7629 0.0000 7 C 5.7826 6.0000 0.2174 4.2691 4.2691 0.0000 8 C 5.7819 6.0000 0.2181 4.2655 4.2655 0.0000 9 C 5.7641 6.0000 0.2359 3.7675 3.7675 0.0000 10 C 5.7226 6.0000 0.2774 4.2289 4.2288 0.0000 11 C 6.0586 6.0000 -0.0586 4.0014 4.0014 0.0000 12 C 6.0590 6.0000 -0.0590 3.9998 3.9998 0.0000 13 C 5.7181 6.0000 0.2819 4.2376 4.2375 0.0000 14 C 6.3643 6.0000 -0.3643 3.9026 3.9026 0.0000 15 O 8.3257 8.0000 -0.3257 2.2580 2.2580 0.0001 16 O 8.3246 8.0000 -0.3246 2.2565 2.2565 0.0001 17 O 8.3554 8.0000 -0.3554 2.2080 2.2079 0.0001 18 O 8.3551 8.0000 -0.3551 2.2076 2.2075 0.0001 19 C 6.2402 6.0000 -0.2402 3.8613 3.8613 0.0000 20 C 6.2515 6.0000 -0.2515 3.8730 3.8730 0.0000 21 C 6.2438 6.0000 -0.2438 3.8718 3.8718 0.0000 22 C 6.2378 6.0000 -0.2378 3.8589 3.8589 0.0000 23 C 6.2446 6.0000 -0.2446 3.7152 3.7152 0.0000 24 C 6.0878 6.0000 -0.0878 3.7161 3.7161 0.0000 25 C 6.2464 6.0000 -0.2464 3.7108 3.7108 0.0000 26 C 6.0809 6.0000 -0.0809 3.7133 3.7133 0.0000 27 C 6.1610 6.0000 -0.1610 3.9348 3.9348 0.0000 28 C 6.2373 6.0000 -0.2373 3.8740 3.8740 0.0000 29 H 0.9425 1.0000 0.0575 1.0084 1.0084 0.0000 30 H 0.9237 1.0000 0.0763 0.9511 0.9511 0.0000 31 H 0.9429 1.0000 0.0571 1.0106 1.0106 0.0000 32 H 0.9267 1.0000 0.0733 0.9518 0.9518 0.0000 33 H 0.8893 1.0000 0.1107 0.9577 0.9577 0.0000 34 H 0.8872 1.0000 0.1128 0.9999 0.9999 0.0000 35 H 0.9007 1.0000 0.0993 0.9802 0.9802 0.0000 36 H 0.8924 1.0000 0.1076 0.9917 0.9917 0.0000 37 H 0.8869 1.0000 0.1131 0.9616 0.9616 0.0000 38 H 0.8992 1.0000 0.1008 0.9792 0.9792 0.0000 39 H 0.8841 1.0000 0.1159 0.9626 0.9626 0.0000 40 H 0.8920 1.0000 0.1080 0.9916 0.9916 0.0000 41 H 0.9020 1.0000 0.0980 0.9777 0.9777 0.0000 42 H 0.8888 1.0000 0.1112 1.0006 1.0006 0.0000 43 H 0.8918 1.0000 0.1082 0.9577 0.9577 0.0000 44 H 0.9016 1.0000 0.0984 0.9820 0.9820 0.0000 45 H 0.9150 1.0000 0.0850 0.9821 0.9821 0.0000 46 H 0.9197 1.0000 0.0803 0.9709 0.9709 0.0000 47 H 0.9132 1.0000 0.0868 0.9836 0.9836 0.0000 48 H 0.9046 1.0000 0.0954 0.9601 0.9601 0.0000 49 H 0.8550 1.0000 0.1450 0.9986 0.9986 0.0000 50 H 0.9031 1.0000 0.0969 0.9585 0.9585 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.8611 B( 0-Fe, 2-N ) : 0.6932 B( 0-Fe, 3-N ) : 0.6989 B( 0-Fe, 4-N ) : 0.6834 B( 0-Fe, 5-N ) : 0.6795 B( 2-N , 6-C ) : 0.9865 B( 2-N , 7-C ) : 1.2181 B( 3-N , 8-C ) : 1.2119 B( 3-N , 9-C ) : 0.9935 B( 4-N , 10-C ) : 1.2827 B( 4-N , 11-C ) : 0.8839 B( 5-N , 12-C ) : 0.8845 B( 5-N , 13-C ) : 1.2927 B( 6-C , 9-C ) : 1.2072 B( 6-C , 23-C ) : 1.3998 B( 7-C , 12-C ) : 0.9367 B( 7-C , 15-O ) : 2.0186 B( 8-C , 11-C ) : 0.9411 B( 8-C , 16-O ) : 2.0145 B( 9-C , 25-C ) : 1.3997 B( 10-C , 14-C ) : 0.8901 B( 10-C , 17-O ) : 1.9681 B( 11-C , 19-C ) : 1.0417 B( 11-C , 20-C ) : 1.0422 B( 12-C , 21-C ) : 1.0361 B( 12-C , 22-C ) : 1.0504 B( 13-C , 14-C ) : 0.8886 B( 13-C , 18-O ) : 1.9631 B( 14-C , 27-C ) : 1.1034 B( 14-C , 28-C ) : 1.0489 B( 19-C , 33-H ) : 0.9373 B( 19-C , 34-H ) : 0.9304 B( 19-C , 35-H ) : 0.9321 B( 20-C , 36-H ) : 0.9340 B( 20-C , 37-H ) : 0.9440 B( 20-C , 38-H ) : 0.9353 B( 21-C , 39-H ) : 0.9421 B( 21-C , 40-H ) : 0.9339 B( 21-C , 41-H ) : 0.9361 B( 22-C , 42-H ) : 0.9302 B( 22-C , 43-H ) : 0.9383 B( 22-C , 44-H ) : 0.9318 B( 23-C , 24-C ) : 1.2923 B( 23-C , 29-H ) : 0.9538 B( 24-C , 26-C ) : 1.3537 B( 24-C , 30-H ) : 0.9677 B( 25-C , 26-C ) : 1.2901 B( 25-C , 31-H ) : 0.9528 B( 26-C , 32-H ) : 0.9685 B( 27-C , 45-H ) : 0.9303 B( 27-C , 46-H ) : 0.9524 B( 27-C , 47-H ) : 0.9292 B( 28-C , 48-H ) : 0.9354 B( 28-C , 49-H ) : 0.9307 B( 28-C , 50-H ) : 0.9363 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 26 sec Total time .... 206.702 sec Sum of individual times .... 203.356 sec ( 98.4%) Fock matrix formation .... 192.654 sec ( 93.2%) Split-RI-J .... 21.515 sec ( 11.2% of F) Chain of spheres X .... 136.570 sec ( 70.9% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 12.754 sec ( 6.6% of F) Basis function eval. .... 1.303 sec ( 10.2% of XC) Density eval. .... 2.642 sec ( 20.7% of XC) XC-Functional eval. .... 0.160 sec ( 1.3% of XC) XC-Potential eval. .... 3.105 sec ( 24.3% of XC) Diagonalization .... 3.886 sec ( 1.9%) Density matrix formation .... 0.231 sec ( 0.1%) Population analysis .... 0.250 sec ( 0.1%) Initial guess .... 0.702 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 .... 2.707 sec ( 1.3%) Grid generation .... 2.926 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2593.117999011568 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 004_Freq_O-.gbw Electron density file ... 004_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.029516, -0.014251 -0.828393) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 11.52614 10.59362 1.60739 Nuclear contribution : -11.06785 -10.08724 -2.19547 ----------------------------------------- Total Dipole Moment : 0.45829 0.50638 -0.58808 ----------------------------------------- Magnitude (a.u.) : 0.90127 Magnitude (Debye) : 2.29085 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007915 0.005869 0.003776 Rotational constants in MHz : 237.279758 175.952186 113.189505 Dipole components along the rotational axes: x,y,z [a.u.] : 0.678944 0.028786 -0.592027 x,y,z [Debye]: 1.725739 0.073168 -1.504814 ************************************************************ * 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 ... 51 Basis set dimensions ... 585 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 ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 205.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.8 sec) Transforming the overlap derivative matrices ... done ( 0.7 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 32.4 sec) Making the Q(x) pseudodensities ... done ( 1.7 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 134.3 sec) Exchange-correlation integral derivatives ... done ( 158.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 253.3 sec) XC Response fock operator R(S(x)) ... done ( 70.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 13.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.179814970207 CP-SCF ITERATION 2: 0.018402550905 CP-SCF ITERATION 3: 0.007084453120 CP-SCF ITERATION 4: 0.001469989110 CP-SCF ITERATION 5: 0.000229349261 CP-SCF ITERATION 6: 0.000113477948 CP-SCF ITERATION 7: 0.000031549368 CP-SCF ITERATION 8: 0.000009310530 CP-SCF ITERATION 9: 0.000001936504 CP-SCF ITERATION 10: 0.000000478009 CP-SCF ITERATION 11: 0.000000115043 CP-SCF ITERATION 12: 0.000000045528 CP-SCF ITERATION 13: 0.000000010880 CP-SCF ITERATION 14: 0.000000009392 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.006950596334 CP-SCF ITERATION 2: 0.000734684347 CP-SCF ITERATION 3: 0.000083755445 CP-SCF ITERATION 4: 0.000006663674 CP-SCF ITERATION 5: 0.000001539981 CP-SCF ITERATION 6: 0.000000456872 CP-SCF ITERATION 7: 0.000000238965 CP-SCF ITERATION 8: 0.000000043400 CP-SCF ITERATION 9: 0.000000008558 ... done ( 2659.8 sec) Forming perturbed density Hessian contributions ... done ( 5.2 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 3.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 542.4 sec) Exchange-correlation Hessian ... done ( 56.3 sec) Dipol derivatives ... done ( 12.0 sec) Total SCF Hessian time: 0 days 1 hours 10 min 1 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2422.6 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: 26.20 cm**-1 7: 29.80 cm**-1 8: 43.66 cm**-1 9: 68.22 cm**-1 10: 71.83 cm**-1 11: 92.35 cm**-1 12: 93.58 cm**-1 13: 131.98 cm**-1 14: 146.12 cm**-1 15: 164.27 cm**-1 16: 188.66 cm**-1 17: 199.52 cm**-1 18: 203.96 cm**-1 19: 210.16 cm**-1 20: 220.99 cm**-1 21: 224.05 cm**-1 22: 228.88 cm**-1 23: 246.26 cm**-1 24: 247.50 cm**-1 25: 252.15 cm**-1 26: 261.13 cm**-1 27: 263.82 cm**-1 28: 266.54 cm**-1 29: 273.02 cm**-1 30: 279.18 cm**-1 31: 280.62 cm**-1 32: 285.87 cm**-1 33: 288.84 cm**-1 34: 319.49 cm**-1 35: 333.69 cm**-1 36: 339.05 cm**-1 37: 350.45 cm**-1 38: 365.63 cm**-1 39: 384.40 cm**-1 40: 394.88 cm**-1 41: 403.67 cm**-1 42: 418.69 cm**-1 43: 423.37 cm**-1 44: 459.48 cm**-1 45: 466.00 cm**-1 46: 474.11 cm**-1 47: 479.17 cm**-1 48: 492.51 cm**-1 49: 494.32 cm**-1 50: 523.77 cm**-1 51: 539.25 cm**-1 52: 590.84 cm**-1 53: 609.48 cm**-1 54: 624.88 cm**-1 55: 658.58 cm**-1 56: 677.06 cm**-1 57: 752.03 cm**-1 58: 757.47 cm**-1 59: 769.16 cm**-1 60: 776.69 cm**-1 61: 780.03 cm**-1 62: 798.58 cm**-1 63: 799.05 cm**-1 64: 810.92 cm**-1 65: 848.95 cm**-1 66: 880.35 cm**-1 67: 888.84 cm**-1 68: 891.95 cm**-1 69: 898.22 cm**-1 70: 919.68 cm**-1 71: 937.02 cm**-1 72: 938.21 cm**-1 73: 942.31 cm**-1 74: 954.41 cm**-1 75: 961.25 cm**-1 76: 980.00 cm**-1 77: 986.44 cm**-1 78: 989.97 cm**-1 79: 990.04 cm**-1 80: 993.33 cm**-1 81: 997.18 cm**-1 82: 1006.75 cm**-1 83: 1027.42 cm**-1 84: 1031.65 cm**-1 85: 1047.45 cm**-1 86: 1098.83 cm**-1 87: 1134.44 cm**-1 88: 1168.00 cm**-1 89: 1176.09 cm**-1 90: 1184.74 cm**-1 91: 1185.12 cm**-1 92: 1189.39 cm**-1 93: 1194.43 cm**-1 94: 1205.66 cm**-1 95: 1220.47 cm**-1 96: 1237.33 cm**-1 97: 1262.95 cm**-1 98: 1282.07 cm**-1 99: 1283.98 cm**-1 100: 1333.14 cm**-1 101: 1334.10 cm**-1 102: 1342.66 cm**-1 103: 1347.14 cm**-1 104: 1350.50 cm**-1 105: 1353.73 cm**-1 106: 1367.48 cm**-1 107: 1397.59 cm**-1 108: 1421.24 cm**-1 109: 1425.12 cm**-1 110: 1427.36 cm**-1 111: 1428.08 cm**-1 112: 1428.80 cm**-1 113: 1430.62 cm**-1 114: 1440.29 cm**-1 115: 1446.45 cm**-1 116: 1446.77 cm**-1 117: 1447.34 cm**-1 118: 1448.34 cm**-1 119: 1451.00 cm**-1 120: 1466.92 cm**-1 121: 1468.09 cm**-1 122: 1470.36 cm**-1 123: 1484.25 cm**-1 124: 1518.28 cm**-1 125: 1635.15 cm**-1 126: 1639.54 cm**-1 127: 1651.63 cm**-1 128: 1673.46 cm**-1 129: 1702.93 cm**-1 130: 1708.41 cm**-1 131: 2996.80 cm**-1 132: 3022.62 cm**-1 133: 3023.08 cm**-1 134: 3025.91 cm**-1 135: 3026.64 cm**-1 136: 3038.61 cm**-1 137: 3087.18 cm**-1 138: 3113.25 cm**-1 139: 3115.07 cm**-1 140: 3116.25 cm**-1 141: 3116.97 cm**-1 142: 3118.07 cm**-1 143: 3129.57 cm**-1 144: 3147.40 cm**-1 145: 3149.33 cm**-1 146: 3152.85 cm**-1 147: 3162.87 cm**-1 148: 3163.49 cm**-1 149: 3166.66 cm**-1 150: 3180.09 cm**-1 151: 3236.79 cm**-1 152: 3238.77 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 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0.000031 0.000001 0.000024 17 0.000004 -0.000002 0.000005 18 -0.000233 0.003410 -0.001276 19 -0.000112 0.000970 -0.000918 20 0.000007 0.000076 -0.000105 21 0.000030 -0.000071 0.000187 22 -0.000098 -0.000229 0.000026 23 -0.000031 -0.000024 -0.000036 24 -0.000086 0.000174 0.000190 25 0.000031 -0.000091 0.000153 26 -0.000018 0.000020 -0.000006 27 -0.000126 -0.000331 -0.001530 28 -0.000218 -0.001902 -0.002967 29 -0.000005 -0.000083 -0.000182 30 -0.000046 0.000011 -0.000028 31 -0.000031 0.000012 -0.000020 32 -0.000007 -0.000002 -0.000008 33 0.000009 -0.000026 -0.000047 34 0.000002 -0.000007 -0.000022 35 0.000005 -0.000003 -0.000002 36 0.000001 0.000026 -0.000016 37 0.000007 0.000044 -0.000019 38 0.000002 -0.000005 0.000005 39 -0.000036 0.000005 -0.000025 40 -0.000046 0.000007 -0.000024 41 -0.000006 0.000006 -0.000004 42 0.000001 0.000001 0.000002 43 0.000002 -0.000002 0.000001 44 -0.000004 -0.000002 0.000002 45 -0.000003 0.000073 -0.000104 46 0.000125 0.000645 -0.000299 47 0.000037 0.000148 -0.000058 48 0.000131 -0.000355 -0.000691 49 -0.000011 0.000036 -0.000073 50 0.000020 -0.000041 -0.000071 51 0.000030 -0.000009 0.000018 52 0.000004 -0.000005 0.000002 53 0.000006 -0.000004 0.000006 54 0.000004 0.000003 0.000005 55 0.000029 -0.000005 0.000019 56 0.000005 -0.000001 0.000004 57 -0.000039 -0.000013 -0.000026 58 -0.000037 -0.000008 -0.000002 59 -0.000022 0.000012 0.000004 60 -0.000040 -0.000004 -0.000016 61 -0.000019 -0.000009 0.000001 62 0.000003 -0.000015 -0.000014 63 -0.000015 0.000011 0.000004 64 -0.000044 0.000011 -0.000012 65 0.000001 0.000022 -0.000007 66 -0.000054 0.000006 0.000003 67 -0.000049 0.000025 -0.000009 68 -0.000018 -0.000008 -0.000008 69 -0.005912 -0.053017 0.026202 70 0.002448 0.057197 -0.028045 71 0.000257 0.004214 -0.002061 72 0.063515 -0.008161 0.005508 73 0.011917 -0.005403 0.001836 74 -0.000193 -0.000158 -0.000010 75 0.001741 -0.026243 -0.053267 76 -0.005650 0.027934 0.057115 77 -0.000280 0.001730 0.003533 78 0.015501 0.003343 0.005384 79 0.059356 0.002667 0.008747 80 0.002795 0.000107 0.000331 81 -0.000006 -0.000001 -0.000003 82 -0.000004 0.000002 0.000001 83 -0.000008 -0.000001 -0.000003 84 0.000041 -0.000007 0.000015 85 0.000037 -0.000004 0.000013 86 0.000024 -0.000006 0.000013 87 0.058483 0.601741 -0.294857 88 -0.060651 -0.653043 0.320271 89 -0.004958 -0.051387 0.025250 90 -0.700733 0.086481 -0.051519 91 -0.157831 0.022367 -0.012228 92 0.000866 -0.000268 0.000142 93 -0.052001 0.299924 0.609145 94 0.057929 -0.318584 -0.646484 95 0.003272 -0.018783 -0.037988 96 -0.197531 -0.012340 -0.029441 97 -0.650294 -0.034085 -0.089302 98 -0.030645 -0.001381 -0.004025 99 -0.000072 0.000103 0.000101 100 0.000024 -0.000041 -0.000045 101 0.000059 -0.000101 -0.000114 102 0.000690 -0.000008 0.000224 103 0.000416 0.000010 0.000144 104 0.000155 -0.000026 0.000053 105 -0.000037 0.000009 0.000049 106 0.000057 0.000076 -0.000087 107 -0.000011 0.000010 0.000062 108 0.000581 -0.000081 0.000177 109 0.000331 -0.000028 0.000103 110 0.000037 0.000011 0.000012 111 -0.000017 0.000050 0.000064 112 0.000010 -0.000029 -0.000034 113 -0.000005 0.000114 0.000180 114 -0.000027 0.000017 0.000075 115 -0.000034 0.000076 -0.000102 116 0.000008 -0.000020 -0.000024 117 0.000006 0.000023 -0.000004 118 -0.000005 -0.000081 0.000022 119 0.000035 -0.000194 0.000082 120 0.000363 -0.000044 0.000104 121 0.000559 -0.000035 0.000170 122 0.000006 -0.000014 -0.000007 123 -0.000125 -0.000038 -0.000117 124 -0.000004 -0.000047 0.000054 125 0.000021 0.000038 -0.000003 126 0.000547 -0.000089 0.000104 127 0.000786 -0.000115 0.000157 128 0.000130 -0.000008 0.000045 129 0.000021 0.000063 -0.000011 130 -0.000069 -0.000138 0.000016 131 0.000053 0.000144 -0.000025 132 0.000124 0.000021 -0.000131 133 -0.000066 -0.000050 0.000047 134 -0.000030 -0.000047 0.000052 135 0.000091 0.000028 0.000046 136 -0.000028 -0.000010 -0.000012 137 -0.000025 -0.000017 -0.000007 138 0.000010 0.000001 0.000005 139 0.000005 -0.000003 0.000003 140 0.000098 -0.000018 0.000050 141 -0.000026 0.000013 -0.000002 142 0.000095 -0.000054 0.000014 143 -0.000020 0.000012 0.000006 144 -0.000000 0.000003 -0.000001 145 0.000047 -0.000040 0.000048 146 -0.000020 0.000015 -0.000017 147 -0.000549 0.000074 -0.000215 148 -0.000495 0.000068 -0.000196 149 -0.000201 0.000020 -0.000061 150 0.000049 -0.000002 0.000060 151 -0.000002 -0.000003 -0.000007 152 -0.000023 -0.000003 -0.000024 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 26.20 0.592780 ( -0.474952 0.604530 -0.041773) 7: 29.80 0.159519 ( -0.253342 -0.189141 -0.244054) 8: 43.66 2.587133 ( -0.297000 -0.077263 -1.578909) 9: 68.22 0.069568 ( -0.175032 -0.016197 0.196644) 10: 71.83 0.128167 ( 0.319414 -0.153145 -0.051853) 11: 92.35 4.999030 ( 0.858581 -0.970733 -1.821962) 12: 93.58 11.421110 ( 0.759313 -0.534963 3.249364) 13: 131.98 8.926679 ( -1.845039 2.347473 0.108991) 14: 146.12 9.338407 ( -2.223367 -1.736699 1.174275) 15: 164.27 0.107966 ( 0.277670 -0.142225 -0.103137) 16: 188.66 0.265347 ( -0.327822 0.396042 0.032099) 17: 199.52 1.855189 ( 0.884533 0.913977 -0.487275) 18: 203.96 11.240531 ( -2.374339 -1.978015 -1.300194) 19: 210.16 1.926284 ( 0.174134 -1.284241 -0.496676) 20: 220.99 2.265750 ( 0.779020 -0.220793 1.268909) 21: 224.05 2.475987 ( -0.218762 -0.896447 -1.274564) 22: 228.88 6.152284 ( -1.684673 1.815949 0.128407) 23: 246.26 3.462005 ( -1.566107 0.784680 0.627369) 24: 247.50 5.264132 ( -1.042121 1.966168 -0.558837) 25: 252.15 9.404857 ( 0.472026 0.334466 3.011674) 26: 261.13 0.614180 ( 0.600949 -0.293717 0.408375) 27: 263.82 0.403053 ( -0.291108 0.496046 -0.268788) 28: 266.54 2.373974 ( -1.276185 0.667820 0.547123) 29: 273.02 8.453462 ( 1.872478 2.014126 -0.943709) 30: 279.18 0.450367 ( 0.034913 -0.137145 -0.656003) 31: 280.62 2.149711 ( 1.002448 -0.295011 1.028483) 32: 285.87 1.207119 ( 0.598050 -0.863076 -0.323350) 33: 288.84 6.237339 ( -1.728530 -1.486487 1.019745) 34: 319.49 1.998123 ( 0.812553 -1.156463 0.021759) 35: 333.69 4.272990 ( 1.686756 0.674799 0.986150) 36: 339.05 34.691820 ( 3.759946 -4.528560 -0.216266) 37: 350.45 16.742489 ( -2.714363 3.057065 0.170515) 38: 365.63 29.669502 ( -4.185282 -3.484875 0.092525) 39: 384.40 3.605656 ( 1.057554 0.878632 -1.309673) 40: 394.88 0.784558 ( 0.687705 0.279461 -0.483240) 41: 403.67 38.628031 ( -4.041993 4.713697 0.267184) 42: 418.69 125.112877 ( -8.189273 -7.597319 0.573951) 43: 423.37 30.188295 ( 3.673769 -4.081431 -0.183408) 44: 459.48 9.514043 ( -1.661175 -1.567539 2.073008) 45: 466.00 68.821999 ( -5.441225 6.251874 0.359364) 46: 474.11 85.468644 ( 6.718571 6.350513 -0.020670) 47: 479.17 24.590921 ( -3.759791 3.220706 0.286259) 48: 492.51 0.285487 ( 0.205997 0.467530 -0.156421) 49: 494.32 23.834951 ( -1.987361 -1.519345 4.192486) 50: 523.77 6.411120 ( -1.496499 -1.591486 1.280149) 51: 539.25 73.595512 ( 6.192159 5.311269 2.653884) 52: 590.84 0.163011 ( -0.320777 0.237956 0.059081) 53: 609.48 1.239390 ( 0.760370 -0.813034 -0.014247) 54: 624.88 0.345516 ( -0.484372 -0.320668 0.089842) 55: 658.58 26.815888 ( -3.490257 3.819269 0.217207) 56: 677.06 7.885956 ( 1.911741 2.045332 0.218683) 57: 752.03 6.769093 ( 1.754265 -1.914193 -0.165870) 58: 757.47 47.134834 ( 0.065996 -0.532437 6.844486) 59: 769.16 0.389685 ( 0.171303 -0.582311 -0.145788) 60: 776.69 53.980076 ( -1.732658 -0.549916 -7.118677) 61: 780.03 0.317135 ( 0.263767 -0.490337 0.084449) 62: 798.58 0.415008 ( -0.318972 0.536005 0.161134) 63: 799.05 4.414242 ( -0.457874 -0.258847 -2.034107) 64: 810.92 7.834243 ( -1.738452 -1.716961 1.365310) 65: 848.95 0.649890 ( -0.574489 0.560098 0.078375) 66: 880.35 171.969120 ( 2.225407 1.217843 12.865984) 67: 888.84 63.997797 ( 3.005506 3.253111 -6.661982) 68: 891.95 2.785777 ( -1.366162 0.957759 -0.045578) 69: 898.22 2.482555 ( -1.033762 1.186868 0.072356) 70: 919.68 4.513642 ( 1.418326 1.355271 0.815620) 71: 937.02 3.441376 ( -0.476977 0.997989 -1.489257) 72: 938.21 2.948434 ( -0.194037 0.374411 -1.664512) 73: 942.31 76.361364 ( -6.014862 6.312100 0.583265) 74: 954.41 5.684383 ( -0.215707 -0.337637 -2.350288) 75: 961.25 19.486587 ( -2.628103 -2.127230 -2.838056) 76: 980.00 1.692132 ( 1.002403 -0.813426 0.160181) 77: 986.44 191.579379 (-10.150119 -9.267595 1.632832) 78: 989.97 34.928161 ( -3.801777 -4.509887 -0.368195) 79: 990.04 2.291898 ( 1.506713 0.096880 -0.111033) 80: 993.33 23.707303 ( -2.810557 -2.571718 -3.032217) 81: 997.18 0.405915 ( -0.535688 0.343150 0.034658) 82: 1006.75 10.602887 ( -2.241603 2.361453 0.040530) 83: 1027.42 69.657285 ( 5.644848 -6.133657 -0.413797) 84: 1031.65 2.396751 ( -0.537806 0.906732 -1.133734) 85: 1047.45 87.568493 ( -6.806893 -6.420441 0.112433) 86: 1098.83 0.896371 ( 0.600144 -0.725845 -0.096680) 87: 1134.44 0.038476 ( -0.169769 -0.096891 0.016324) 88: 1168.00 111.190915 ( 7.264043 -7.622391 -0.569000) 89: 1176.09 7.057322 ( -1.528492 -1.632769 1.433562) 90: 1184.74 27.022125 ( 2.048698 4.300669 -2.080675) 91: 1185.12 13.520200 ( 3.168158 0.206324 -1.854833) 92: 1189.39 15.132803 ( -3.352386 -0.261517 -1.955996) 93: 1194.43 49.603498 ( -4.354688 5.485171 0.743702) 94: 1205.66 3.381723 ( -0.263468 -0.515955 1.745308) 95: 1220.47 34.863174 ( -4.007004 4.309880 0.481692) 96: 1237.33 99.013217 ( -7.323265 -6.736682 -0.010964) 97: 1262.95 0.075487 ( -0.093773 -0.251896 -0.056935) 98: 1282.07 9.493691 ( -0.374247 3.051742 0.201251) 99: 1283.98 62.662851 ( 6.141553 4.979255 -0.388840) 100: 1333.14 14.953879 ( 0.660490 -0.595338 -3.763403) 101: 1334.10 24.844375 ( -0.687121 -0.555352 4.905489) 102: 1342.66 24.147875 ( -3.379804 3.567157 -0.013824) 103: 1347.14 0.612458 ( -0.459200 -0.495515 0.395043) 104: 1350.50 36.027410 ( 4.126224 -4.355946 0.165574) 105: 1353.73 53.973524 ( 4.990244 4.668938 2.696666) 106: 1367.48 1.022587 ( -0.138324 0.106022 -0.996099) 107: 1397.59 187.215479 ( 9.934366 9.115424 2.330859) 108: 1421.24 73.564176 ( -4.678526 -5.617959 4.484876) 109: 1425.12 599.722865 ( 16.907703 -17.671043 -1.259639) 110: 1427.36 292.601756 ( 11.890922 12.109876 -2.135095) 111: 1428.08 28.253610 ( 5.200907 -0.768732 -0.783090) 112: 1428.80 23.418243 ( 1.114037 4.687015 -0.457227) 113: 1430.62 402.674575 ( 14.857717 13.482829 0.368957) 114: 1440.29 0.972940 ( 0.978421 0.057927 -0.110797) 115: 1446.45 41.073573 ( -6.311149 0.976772 -0.537484) 116: 1446.77 167.009290 ( 4.190023 -11.978841 -2.441384) 117: 1447.34 157.669505 (-11.387165 4.554114 -2.694813) 118: 1448.34 52.767152 ( 2.271087 -6.500638 -2.313228) 119: 1451.00 70.948041 ( 5.914446 5.772431 -1.626778) 120: 1466.92 7.073436 ( 2.152584 -1.301064 0.864320) 121: 1468.09 3.076372 ( -0.262774 1.534666 0.807540) 122: 1470.36 34.466014 ( -3.976035 4.303125 0.374532) 123: 1484.25 182.189072 ( 9.181717 -9.865721 -0.743429) 124: 1518.28 538.657165 ( 17.055154 15.592169 2.159427) 125: 1635.15 0.491900 ( -0.095234 -0.190091 0.668353) 126: 1639.54 274.223066 ( 11.306101 -12.048635 -1.107037) 127: 1651.63 490.529770 (-14.158456 17.030237 0.197334) 128: 1673.46 1433.123114 ( 27.316743 25.073316 7.632004) 129: 1702.93 1555.002083 ( 26.904730 -28.778207 -1.718244) 130: 1708.41 105.761373 ( 5.114113 -3.627428 -8.151625) 131: 2996.80 109.859935 ( -5.572401 -5.397610 7.047985) 132: 3022.62 47.155826 ( -1.668311 0.351557 6.651990) 133: 3023.08 48.938954 ( -1.488685 2.367115 -6.412452) 134: 3025.91 21.268351 ( -2.863836 3.493161 -0.929850) 135: 3026.64 19.421472 ( -2.620029 2.210366 2.769694) 136: 3038.61 43.826656 ( -4.643790 -4.000278 -2.501928) 137: 3087.18 35.408222 ( -4.059775 4.346573 0.183709) 138: 3113.25 19.599406 ( 2.537602 -2.675366 -2.449979) 139: 3115.07 11.439849 ( 1.404215 -1.524845 2.672616) 140: 3116.25 43.281798 ( -4.230278 4.635008 -1.975663) 141: 3116.97 47.815146 ( 4.657410 -4.790026 -1.783068) 142: 3118.07 5.763550 ( 1.763065 1.504794 -0.625098) 143: 3129.57 37.536656 ( -1.875341 -1.203947 5.707036) 144: 3147.40 7.257276 ( 2.100748 1.648771 0.354529) 145: 3149.33 6.682726 ( -1.644433 -1.961468 -0.362227) 146: 3152.85 20.658456 ( -2.927208 3.464357 -0.296880) 147: 3162.87 5.910492 ( -1.394175 1.989073 0.101768) 148: 3163.49 3.924226 ( -1.621022 -1.138212 0.031436) 149: 3166.66 3.482359 ( -1.268640 -1.364192 0.109055) 150: 3180.09 43.906505 ( 4.836551 4.528846 0.061878) 151: 3236.79 0.564010 ( -0.744752 -0.016139 -0.095365) 152: 3238.77 3.112181 ( 1.271761 1.200431 0.231880) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 147 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 442.26 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. 26.20 E(vib) ... 0.56 freq. 29.80 E(vib) ... 0.55 freq. 43.66 E(vib) ... 0.53 freq. 68.22 E(vib) ... 0.50 freq. 71.83 E(vib) ... 0.50 freq. 92.35 E(vib) ... 0.47 freq. 93.58 E(vib) ... 0.47 freq. 131.98 E(vib) ... 0.42 freq. 146.12 E(vib) ... 0.41 freq. 164.27 E(vib) ... 0.39 freq. 188.66 E(vib) ... 0.36 freq. 199.52 E(vib) ... 0.35 freq. 203.96 E(vib) ... 0.35 freq. 210.16 E(vib) ... 0.34 freq. 220.99 E(vib) ... 0.33 freq. 224.05 E(vib) ... 0.33 freq. 228.88 E(vib) ... 0.32 freq. 246.26 E(vib) ... 0.31 freq. 247.50 E(vib) ... 0.31 freq. 252.15 E(vib) ... 0.30 freq. 261.13 E(vib) ... 0.30 freq. 263.82 E(vib) ... 0.29 freq. 266.54 E(vib) ... 0.29 freq. 273.02 E(vib) ... 0.29 freq. 279.18 E(vib) ... 0.28 freq. 280.62 E(vib) ... 0.28 freq. 285.87 E(vib) ... 0.27 freq. 288.84 E(vib) ... 0.27 freq. 319.49 E(vib) ... 0.25 freq. 333.69 E(vib) ... 0.24 freq. 339.05 E(vib) ... 0.23 freq. 350.45 E(vib) ... 0.23 freq. 365.63 E(vib) ... 0.22 freq. 384.40 E(vib) ... 0.20 freq. 394.88 E(vib) ... 0.20 freq. 403.67 E(vib) ... 0.19 freq. 418.69 E(vib) ... 0.18 freq. 423.37 E(vib) ... 0.18 freq. 459.48 E(vib) ... 0.16 freq. 466.00 E(vib) ... 0.16 freq. 474.11 E(vib) ... 0.15 freq. 479.17 E(vib) ... 0.15 freq. 492.51 E(vib) ... 0.14 freq. 494.32 E(vib) ... 0.14 freq. 523.77 E(vib) ... 0.13 freq. 539.25 E(vib) ... 0.12 freq. 590.84 E(vib) ... 0.10 freq. 609.48 E(vib) ... 0.10 freq. 624.88 E(vib) ... 0.09 freq. 658.58 E(vib) ... 0.08 freq. 677.06 E(vib) ... 0.08 freq. 752.03 E(vib) ... 0.06 freq. 757.47 E(vib) ... 0.06 freq. 769.16 E(vib) ... 0.06 freq. 776.69 E(vib) ... 0.05 freq. 780.03 E(vib) ... 0.05 freq. 798.58 E(vib) ... 0.05 freq. 799.05 E(vib) ... 0.05 freq. 810.92 E(vib) ... 0.05 freq. 848.95 E(vib) ... 0.04 freq. 880.35 E(vib) ... 0.04 freq. 888.84 E(vib) ... 0.04 freq. 891.95 E(vib) ... 0.03 freq. 898.22 E(vib) ... 0.03 freq. 919.68 E(vib) ... 0.03 freq. 937.02 E(vib) ... 0.03 freq. 938.21 E(vib) ... 0.03 freq. 942.31 E(vib) ... 0.03 freq. 954.41 E(vib) ... 0.03 freq. 961.25 E(vib) ... 0.03 freq. 980.00 E(vib) ... 0.02 freq. 986.44 E(vib) ... 0.02 freq. 989.97 E(vib) ... 0.02 freq. 990.04 E(vib) ... 0.02 freq. 993.33 E(vib) ... 0.02 freq. 997.18 E(vib) ... 0.02 freq. 1006.75 E(vib) ... 0.02 freq. 1027.42 E(vib) ... 0.02 freq. 1031.65 E(vib) ... 0.02 freq. 1047.45 E(vib) ... 0.02 freq. 1098.83 E(vib) ... 0.02 freq. 1134.44 E(vib) ... 0.01 freq. 1168.00 E(vib) ... 0.01 freq. 1176.09 E(vib) ... 0.01 freq. 1184.74 E(vib) ... 0.01 freq. 1185.12 E(vib) ... 0.01 freq. 1189.39 E(vib) ... 0.01 freq. 1194.43 E(vib) ... 0.01 freq. 1205.66 E(vib) ... 0.01 freq. 1220.47 E(vib) ... 0.01 freq. 1237.33 E(vib) ... 0.01 freq. 1262.95 E(vib) ... 0.01 freq. 1282.07 E(vib) ... 0.01 freq. 1283.98 E(vib) ... 0.01 freq. 1333.14 E(vib) ... 0.01 freq. 1334.10 E(vib) ... 0.01 freq. 1342.66 E(vib) ... 0.01 freq. 1347.14 E(vib) ... 0.01 freq. 1350.50 E(vib) ... 0.01 freq. 1353.73 E(vib) ... 0.01 freq. 1367.48 E(vib) ... 0.01 freq. 1397.59 E(vib) ... 0.00 freq. 1421.24 E(vib) ... 0.00 freq. 1425.12 E(vib) ... 0.00 freq. 1427.36 E(vib) ... 0.00 freq. 1428.08 E(vib) ... 0.00 freq. 1428.80 E(vib) ... 0.00 freq. 1430.62 E(vib) ... 0.00 freq. 1440.29 E(vib) ... 0.00 freq. 1446.45 E(vib) ... 0.00 freq. 1446.77 E(vib) ... 0.00 freq. 1447.34 E(vib) ... 0.00 freq. 1448.34 E(vib) ... 0.00 freq. 1451.00 E(vib) ... 0.00 freq. 1466.92 E(vib) ... 0.00 freq. 1468.09 E(vib) ... 0.00 freq. 1470.36 E(vib) ... 0.00 freq. 1484.25 E(vib) ... 0.00 freq. 1518.28 E(vib) ... 0.00 freq. 1635.15 E(vib) ... 0.00 freq. 1639.54 E(vib) ... 0.00 freq. 1651.63 E(vib) ... 0.00 freq. 1673.46 E(vib) ... 0.00 freq. 1702.93 E(vib) ... 0.00 freq. 1708.41 E(vib) ... 0.00 freq. 2996.80 E(vib) ... 0.00 freq. 3022.62 E(vib) ... 0.00 freq. 3023.08 E(vib) ... 0.00 freq. 3025.91 E(vib) ... 0.00 freq. 3026.64 E(vib) ... 0.00 freq. 3038.61 E(vib) ... 0.00 freq. 3087.18 E(vib) ... 0.00 freq. 3113.25 E(vib) ... 0.00 freq. 3115.07 E(vib) ... 0.00 freq. 3116.25 E(vib) ... 0.00 freq. 3116.97 E(vib) ... 0.00 freq. 3118.07 E(vib) ... 0.00 freq. 3129.57 E(vib) ... 0.00 freq. 3147.40 E(vib) ... 0.00 freq. 3149.33 E(vib) ... 0.00 freq. 3152.85 E(vib) ... 0.00 freq. 3162.87 E(vib) ... 0.00 freq. 3163.49 E(vib) ... 0.00 freq. 3166.66 E(vib) ... 0.00 freq. 3180.09 E(vib) ... 0.00 freq. 3236.79 E(vib) ... 0.00 freq. 3238.77 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 ... -2593.11799901 Eh Zero point energy ... 0.39481971 Eh 247.75 kcal/mol Thermal vibrational correction ... 0.02451887 Eh 15.39 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 -2592.69582789 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02735141 Eh 17.16 kcal/mol Non-thermal (ZPE) correction 0.39481971 Eh 247.75 kcal/mol ----------------------------------------------------------------------- Total correction 0.42217112 Eh 264.92 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2592.69582789 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2592.69488368 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: 0.007915 0.005869 0.003776 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.04220051 Eh 26.48 kcal/mol Rotational entropy ... 0.01685478 Eh 10.58 kcal/mol Translational entropy ... 0.02097685 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.08106942 Eh 50.87 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2592.69488368 Eh Total entropy correction ... -0.08106942 Eh -50.87 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2592.77595310 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.34204591 Eh 214.64 kcal/mol Timings for individual modules: Sum of individual times ... 4426.728 sec (= 73.779 min) GTO integral calculation ... 5.767 sec (= 0.096 min) 0.1 % SCF iterations ... 210.877 sec (= 3.515 min) 4.8 % Analytical frequency calculation... 4210.084 sec (= 70.168 min) 95.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 13 minutes 57 seconds 24 msec