***************** * 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 = 023_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(Me2TACN-Py2)]2++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "023_Opt_OH+.gbw" | 12> | 13> * xyz 3 3 | 14> Fe 0.00582596369974 0.03210263329105 0.03900459700645 newGTO "def2-TZVPP" end | 15> O -0.07939981217933 0.04082676168865 1.75002476204735 newGTO "def2-TZVP" end | 16> H 0.62885529974072 0.12938378393185 2.40357512414248 newGTO "def2-TZVP" end | 17> N 2.0353313523518 0.03639907037615 -0.09578675697757 newGTO "def2-TZVP" end | 18> N 0.23479465122828 2.04308534339596 -0.13654845034561 newGTO "def2-TZVP" end | 19> N -1.96445895305248 0.01168489659996 -0.26421939186324 newGTO "def2-TZVP" end | 20> N -0.2270051202365 -1.92868021801587 -0.20210583478411 newGTO "def2-TZVP" end | 21> N 0.02205279799876 -0.01094996305561 -1.94499628367053 newGTO "def2-TZVP" end | 22> C -2.91111015594031 0.36269394651832 0.60153855163804 | 23> C -4.25259347436865 0.27057506879406 0.25549287157504 | 24> C -4.59669184867564 -0.18683204446792 -1.01046230418592 | 25> C -3.59251653000361 -0.57722628575093 -1.89487739066516 | 26> C -2.28084166000711 -0.47467213504539 -1.47570685853906 | 27> H -2.58821538750766 0.70965592132039 1.58302558366901 | 28> H -5.01062054427328 0.5625886806228 0.98434367190702 | 29> H -5.64564597152853 -0.25374358769738 -1.31207508624751 | 30> H -3.82115747653145 -0.96392555459857 -2.88965253059124 | 31> C -0.03196458819009 -2.87759967400233 0.70946484462578 | 32> C -0.28798702744192 -4.20894729254333 0.41173016282864 | 33> C -0.74246141372053 -4.54457674540098 -0.85743048787469 | 34> C -0.96682386949235 -3.53641407431483 -1.79307617741413 | 35> C -0.71296757315404 -2.23167457843076 -1.41782740077304 | 36> H -0.93817771873702 -5.5876555014004 -1.12023743928429 | 37> H -1.34767440000572 -3.75510084799631 -2.79245235556105 | 38> H 0.32319231297678 -2.5635659363218 1.69057825365205 | 39> H -0.12498011472934 -4.96537000185759 1.18192709640244 | 40> C -1.06847190831805 -0.99545539212975 -2.19226665481539 | 41> H -1.22836466701132 -1.1741955317692 -3.26332702559404 | 42> C 1.34876631245543 -0.49929490672857 -2.39729431613278 | 43> C 2.42373649845232 0.10527067333648 -1.54391300279809 | 44> H 1.49084506152295 -0.24420588939143 -3.45864168296149 | 45> H 1.35730006705608 -1.59337487826842 -2.31473040212677 | 46> C -0.30440104308321 1.35263599645724 -2.44092456054555 | 47> C 0.37463594174281 2.38633996931869 -1.58855075577835 | 48> H -1.3936527909827 1.47511984733969 -2.40435526800321 | 49> H 0.00545824263435 1.44396459488864 -3.4933256541604 | 50> H -0.07771520909136 3.37365571565157 -1.7648569812331 | 51> H 1.43464458421975 2.48850947621701 -1.82975145800755 | 52> C 1.46402229626166 2.37534750650566 0.62793769161021 | 53> C 2.49093709776278 1.24499008144114 0.63875712320302 | 54> H 2.6259017466974 1.14458194726685 -1.80951393130182 | 55> H 3.37007320763849 -0.43848706469797 -1.68256558820367 | 56> H 3.45796447175504 1.55599575171699 0.21585162112656 | 57> H 2.68028933274948 0.94206568795679 1.67604779411228 | 58> H 1.15143323468047 2.58155506265259 1.65805341182134 | 59> H 1.88044797473291 3.30816064771188 0.2184196274649 | 60> C 2.65843762349008 -1.16077469824522 0.50184833539381 | 61> H 3.74931160474989 -1.00431400235226 0.53493157602734 | 62> H 2.44642528865467 -2.04152112373478 -0.11592179821901 | 63> H 2.29073537629697 -1.31355063879786 1.5246631514114 | 64> C -0.89585209875854 2.8023688949631 0.43033189359618 | 65> H -1.78728217934439 2.67329481356399 -0.19509100146833 | 66> H -0.62400957625761 3.8709162313543 0.44123878931349 | 67> H -1.09036976446181 2.46886343260246 1.45734816580939 | 68> * | 69> | 70> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.005826 0.032103 0.039005 O -0.079400 0.040827 1.750025 H 0.628855 0.129384 2.403575 N 2.035331 0.036399 -0.095787 N 0.234795 2.043085 -0.136548 N -1.964459 0.011685 -0.264219 N -0.227005 -1.928680 -0.202106 N 0.022053 -0.010950 -1.944996 C -2.911110 0.362694 0.601539 C -4.252593 0.270575 0.255493 C -4.596692 -0.186832 -1.010462 C -3.592517 -0.577226 -1.894877 C -2.280842 -0.474672 -1.475707 H -2.588215 0.709656 1.583026 H -5.010621 0.562589 0.984344 H -5.645646 -0.253744 -1.312075 H -3.821157 -0.963926 -2.889653 C -0.031965 -2.877600 0.709465 C -0.287987 -4.208947 0.411730 C -0.742461 -4.544577 -0.857430 C -0.966824 -3.536414 -1.793076 C -0.712968 -2.231675 -1.417827 H -0.938178 -5.587656 -1.120237 H -1.347674 -3.755101 -2.792452 H 0.323192 -2.563566 1.690578 H -0.124980 -4.965370 1.181927 C -1.068472 -0.995455 -2.192267 H -1.228365 -1.174196 -3.263327 C 1.348766 -0.499295 -2.397294 C 2.423736 0.105271 -1.543913 H 1.490845 -0.244206 -3.458642 H 1.357300 -1.593375 -2.314730 C -0.304401 1.352636 -2.440925 C 0.374636 2.386340 -1.588551 H -1.393653 1.475120 -2.404355 H 0.005458 1.443965 -3.493326 H -0.077715 3.373656 -1.764857 H 1.434645 2.488509 -1.829751 C 1.464022 2.375348 0.627938 C 2.490937 1.244990 0.638757 H 2.625902 1.144582 -1.809514 H 3.370073 -0.438487 -1.682566 H 3.457964 1.555996 0.215852 H 2.680289 0.942066 1.676048 H 1.151433 2.581555 1.658053 H 1.880448 3.308161 0.218420 C 2.658438 -1.160775 0.501848 H 3.749312 -1.004314 0.534932 H 2.446425 -2.041521 -0.115922 H 2.290735 -1.313551 1.524663 C -0.895852 2.802369 0.430332 H -1.787282 2.673295 -0.195091 H -0.624010 3.870916 0.441239 H -1.090370 2.468863 1.457348 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.011009 0.060665 0.073708 1 O 8.0000 0 15.999 -0.150044 0.077151 3.307068 2 H 1.0000 0 1.008 1.188364 0.244500 4.542099 3 N 7.0000 0 14.007 3.846219 0.068784 -0.181011 4 N 7.0000 0 14.007 0.443698 3.860872 -0.258039 5 N 7.0000 0 14.007 -3.712289 0.022081 -0.499302 6 N 7.0000 0 14.007 -0.428978 -3.644677 -0.381925 7 N 7.0000 0 14.007 0.041674 -0.020692 -3.675510 8 C 6.0000 0 12.011 -5.501201 0.685392 1.136743 9 C 6.0000 0 12.011 -8.036237 0.511313 0.482812 10 C 6.0000 0 12.011 -8.686489 -0.353061 -1.909497 11 C 6.0000 0 12.011 -6.788872 -1.090800 -3.580799 12 C 6.0000 0 12.011 -4.310166 -0.897000 -2.788682 13 H 1.0000 0 1.008 -4.891018 1.341055 2.991485 14 H 1.0000 0 1.008 -9.468701 1.063139 1.860140 15 H 1.0000 0 1.008 -10.668725 -0.479506 -2.479463 16 H 1.0000 0 1.008 -7.220941 -1.821555 -5.460652 17 C 6.0000 0 12.011 -0.060404 -5.437875 1.340694 18 C 6.0000 0 12.011 -0.544217 -7.953758 0.778057 19 C 6.0000 0 12.011 -1.403049 -8.588005 -1.620309 20 C 6.0000 0 12.011 -1.827032 -6.682854 -3.388423 21 C 6.0000 0 12.011 -1.347313 -4.217254 -2.679305 22 H 1.0000 0 1.008 -1.772899 -10.559139 -2.116942 23 H 1.0000 0 1.008 -2.546736 -7.096112 -5.276970 24 H 1.0000 0 1.008 0.610745 -4.844438 3.194730 25 H 1.0000 0 1.008 -0.236178 -9.383189 2.233519 26 C 6.0000 0 12.011 -2.019119 -1.881138 -4.142784 27 H 1.0000 0 1.008 -2.321273 -2.218908 -6.166794 28 C 6.0000 0 12.011 2.548799 -0.943531 -4.530230 29 C 6.0000 0 12.011 4.580198 0.198933 -2.917573 30 H 1.0000 0 1.008 2.817289 -0.461482 -6.535886 31 H 1.0000 0 1.008 2.564925 -3.011042 -4.374207 32 C 6.0000 0 12.011 -0.575235 2.556112 -4.612679 33 C 6.0000 0 12.011 0.707959 4.509529 -3.001926 34 H 1.0000 0 1.008 -2.633622 2.787573 -4.543573 35 H 1.0000 0 1.008 0.010315 2.728698 -6.601429 36 H 1.0000 0 1.008 -0.146860 6.375285 -3.335096 37 H 1.0000 0 1.008 2.711085 4.702601 -3.457729 38 C 6.0000 0 12.011 2.766601 4.488756 1.186630 39 C 6.0000 0 12.011 4.707189 2.352690 1.207076 40 H 1.0000 0 1.008 4.962235 2.162946 -3.419486 41 H 1.0000 0 1.008 6.368515 -0.828620 -3.179588 42 H 1.0000 0 1.008 6.534606 2.940406 0.407900 43 H 1.0000 0 1.008 5.065013 1.780246 3.167271 44 H 1.0000 0 1.008 2.175893 4.878432 3.133267 45 H 1.0000 0 1.008 3.553532 6.251518 0.412753 46 C 6.0000 0 12.011 5.023719 -2.193546 0.948356 47 H 1.0000 0 1.008 7.085172 -1.897878 1.010874 48 H 1.0000 0 1.008 4.623074 -3.857916 -0.219060 49 H 1.0000 0 1.008 4.328863 -2.482251 2.881196 50 C 6.0000 0 12.011 -1.692915 5.295710 0.813209 51 H 1.0000 0 1.008 -3.377474 5.051795 -0.368669 52 H 1.0000 0 1.008 -1.179207 7.314972 0.833820 53 H 1.0000 0 1.008 -2.060500 4.665476 2.753989 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.713163608202 0.00000000 0.00000000 H 2 1 0 0.967778758573 129.68182103 0.00000000 N 1 2 3 2.033981143238 96.65058766 6.42907213 N 1 2 3 2.031575002958 94.98357655 282.82402368 N 1 2 3 1.993585795640 95.90017040 186.02514662 N 1 2 3 1.989224457909 96.90672952 103.69812169 N 1 2 3 1.984534285602 177.43441625 164.80774542 C 6 1 2 1.329997244279 126.99449568 19.53272208 C 9 6 1 1.388456334908 120.52694709 181.28128902 C 10 9 6 1.389340658550 119.22437030 359.67097850 C 11 10 9 1.393903073908 119.46714595 1.68339827 C 6 1 2 1.343258374775 111.94202497 202.48822281 H 9 6 1 1.089935978617 117.34379559 0.62439778 H 10 9 6 1.091375497868 119.13496153 179.86508843 H 11 10 9 1.093504538980 120.60070782 180.94522999 H 12 11 10 1.091508399405 121.77444462 178.56332108 C 7 1 2 1.330206768382 127.08066752 340.37810412 C 18 7 1 1.388048958625 120.67612209 177.34847786 C 19 18 7 1.389231029996 119.21083784 0.49916825 C 20 19 18 1.393615204884 119.42264859 358.25745342 C 7 1 2 1.343854164000 111.97614096 156.10102508 H 20 19 18 1.093336936619 120.57364102 179.16536965 H 21 20 19 1.091615214727 121.72847420 181.57485394 H 18 7 1 1.089650005378 117.33725640 357.97496252 H 19 18 7 1.091764574093 119.05717732 180.40142151 C 8 1 2 1.489844861524 100.03655929 339.87872048 H 27 8 1 1.097580999131 112.09877706 180.18254509 C 8 1 2 1.484325787562 108.60729794 221.61748299 C 29 8 1 1.499773351987 109.55061108 319.44133275 H 29 8 1 1.100779274322 109.44642683 197.19556597 H 29 8 1 1.097224046851 108.18467919 80.20933436 C 8 1 2 1.487240274852 108.16054181 98.22008326 C 5 1 2 1.498562651254 108.72213581 178.83225157 H 33 8 1 1.096726482395 108.01608994 278.93084158 H 33 8 1 1.100864093192 109.45434383 162.06786845 H 34 5 1 1.100226263889 108.81109523 147.04948747 H 34 5 1 1.091895008241 109.02995189 262.52569220 C 5 1 2 1.485206318863 105.67900062 58.75347991 C 4 1 2 1.485874671427 105.95650286 302.59519673 H 30 29 8 1.091596337910 112.21563547 283.25924691 H 30 29 8 1.100204610182 110.21706158 165.00401351 H 40 4 1 1.100325194059 108.02186481 206.54200386 H 40 4 1 1.097082217984 107.20192061 91.72662891 H 39 5 1 1.096071108395 106.84664538 270.33882512 H 39 5 1 1.100570646055 108.13414505 155.06271503 C 4 1 2 1.476026477080 113.12115406 62.29245325 H 47 4 1 1.102533669853 108.34487371 189.09244054 H 47 4 1 1.096495979983 109.98320841 70.29077950 H 47 4 1 1.097586251038 110.41290325 308.22198183 C 5 1 2 1.475204022935 112.94786926 299.97993466 H 51 5 1 1.096568057502 110.07826411 289.78096054 H 51 5 1 1.102638076398 108.27812205 171.11633411 H 51 5 1 1.097189791734 109.82358681 51.94712266 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.237410042102 0.00000000 0.00000000 H 2 1 0 1.828836811928 129.68182103 0.00000000 N 1 2 3 3.843667322280 96.65058766 6.42907213 N 1 2 3 3.839120376111 94.98357655 282.82402368 N 1 2 3 3.767331178236 95.90017040 186.02514662 N 1 2 3 3.759089444346 96.90672952 103.69812169 N 1 2 3 3.750226303165 177.43441625 164.80774542 C 6 1 2 2.513330550557 126.99449568 19.53272208 C 9 6 1 2.623802221883 120.52694709 181.28128902 C 10 9 6 2.625473351381 119.22437030 359.67097850 C 11 10 9 2.634095066916 119.46714595 1.68339827 C 6 1 2 2.538390455421 111.94202497 202.48822281 H 9 6 1 2.059680503094 117.34379559 0.62439778 H 10 9 6 2.062400800242 119.13496153 179.86508843 H 11 10 9 2.066424104872 120.60070782 180.94522999 H 12 11 10 2.062651947750 121.77444462 178.56332108 C 7 1 2 2.513726493731 127.08066752 340.37810412 C 18 7 1 2.623032392276 120.67612209 177.34847786 C 19 18 7 2.625266183437 119.21083784 0.49916825 C 20 19 18 2.633551073300 119.42264859 358.25745342 C 7 1 2 2.539516333889 111.97614096 156.10102508 H 20 19 18 2.066107382311 120.57364102 179.16536965 H 21 20 19 2.062853799455 121.72847420 181.57485394 H 18 7 1 2.059140091989 117.33725640 357.97496252 H 19 18 7 2.063136047753 119.05717732 180.40142151 C 8 1 2 2.815398770310 100.03655929 339.87872048 H 27 8 1 2.074127498153 112.09877706 180.18254509 C 8 1 2 2.804969232010 108.60729794 221.61748299 C 29 8 1 2.834160898209 109.55061108 319.44133275 H 29 8 1 2.080171362365 109.44642683 197.19556597 H 29 8 1 2.073452956101 108.18467919 80.20933436 C 8 1 2 2.810476814808 108.16054181 98.22008326 C 5 1 2 2.831873005392 108.72213581 178.83225157 H 33 8 1 2.072512695545 108.01608994 278.93084158 H 33 8 1 2.080331646800 109.45434383 162.06786845 H 34 5 1 2.079126324098 108.81109523 147.04948747 H 34 5 1 2.063382532571 109.02995189 262.52569220 C 5 1 2 2.806633195021 105.67900062 58.75347991 C 4 1 2 2.807896198328 105.95650286 302.59519673 H 30 29 8 2.062818127442 112.21563547 283.25924691 H 30 29 8 2.079085404521 110.21706158 165.00401351 H 40 4 1 2.079313275025 108.02186481 206.54200386 H 40 4 1 2.073184938386 107.20192061 91.72662891 H 39 5 1 2.071274218170 106.84664538 270.33882512 H 39 5 1 2.079777112077 108.13414505 155.06271503 C 4 1 2 2.789285808097 113.12115406 62.29245325 H 47 4 1 2.083486689450 108.34487371 189.09244054 H 47 4 1 2.072077109114 109.98320841 70.29077950 H 47 4 1 2.074137422819 110.41290325 308.22198183 C 5 1 2 2.787731595006 112.94786926 299.97993466 H 51 5 1 2.072213315884 110.07826411 289.78096054 H 51 5 1 2.083683989226 108.27812205 171.11633411 H 51 5 1 2.073388223312 109.82358681 51.94712266 --------------------- 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 H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13H basis set group => 6 Atom 14H basis set group => 6 Atom 15H basis set group => 6 Atom 16H basis set group => 6 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26C basis set group => 5 Atom 27H basis set group => 6 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32C basis set group => 5 Atom 33C basis set group => 5 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 38C basis set group => 5 Atom 39C basis set group => 5 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 46C basis set group => 5 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50C basis set group => 5 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26C basis set group => 5 Atom 27H basis set group => 3 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46C basis set group => 5 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50C basis set group => 5 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 501 # of primitive gaussian functions ... 959 # of contracted shells ... 256 # of contracted basis functions ... 576 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 859 # of primitive gaussian functions ... 2305 # of contracted shells ... 538 # of contracted aux-basis functions ... 1622 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.82 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) 28422 of 32896 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.014 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.065 sec ( 0.018 min) One electron matrix time ... 0.365 sec ( 0.006 min) = 34.3% Schwartz matrix evaluation time ... 0.427 sec ( 0.007 min) = 40.1% Two index repulsion integral time ... 0.090 sec ( 0.001 min) = 8.4% Cholesky decomposition of V ... 0.138 sec ( 0.002 min) = 12.9% 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 .... 1622 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 023_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 3 Number of Electrons NEL .... 208 Basis Dimension Dim .... 576 Nuclear Repulsion ENuc .... 3418.6035203184 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 ... 9.672e-05 Time for diagonalization ... 0.054 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.104 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 023_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 66834 ( 0.0 sec) # of grid points (after weights+screening) ... 57301 ( 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 ... 57301 Total number of batches ... 924 Average number of points per batch ... 62 Average number of grid points per atom ... 1061 Average number of shells per batch ... 183.76 (71.78%) Average number of basis functions per batch ... 423.83 (73.58%) Average number of large shells per batch ... 133.93 (72.88%) Average number of large basis fcns per batch ... 303.86 (71.69%) Maximum spatial batch extension ... 7.78, 7.27, 12.27 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Time for grid setup = 0.252 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) ... 24456 ( 0.0 sec) # of grid points (after weights+screening) ... 21279 ( 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 ... 21279 Total number of batches ... 355 Average number of points per batch ... 59 Average number of grid points per atom ... 394 Average number of shells per batch ... 187.29 (73.16%) Average number of basis functions per batch ... 434.62 (75.46%) Average number of large shells per batch ... 139.38 (74.42%) Average number of large basis fcns per batch ... 319.12 (73.43%) Maximum spatial batch extension ... 6.89, 5.24, 14.87 au Average spatial batch extension ... 0.17, 0.15, 0.18 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) ... 31112 ( 0.0 sec) # of grid points (after weights+screening) ... 27024 ( 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 ... 27024 Total number of batches ... 446 Average number of points per batch ... 60 Average number of grid points per atom ... 500 Average number of shells per batch ... 187.76 (73.34%) Average number of basis functions per batch ... 435.21 (75.56%) Average number of large shells per batch ... 137.93 (73.46%) Average number of large basis fcns per batch ... 314.00 (72.15%) Maximum spatial batch extension ... 5.85, 5.13, 6.27 au Average spatial batch extension ... 0.15, 0.14, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 57976 ( 0.0 sec) # of grid points (after weights+screening) ... 49886 ( 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 ... 49886 Total number of batches ... 805 Average number of points per batch ... 61 Average number of grid points per atom ... 924 Average number of shells per batch ... 184.17 (71.94%) Average number of basis functions per batch ... 424.98 (73.78%) Average number of large shells per batch ... 135.35 (73.49%) Average number of large basis fcns per batch ... 308.12 (72.50%) Maximum spatial batch extension ... 7.56, 6.56, 11.32 au Average spatial batch extension ... 0.12, 0.12, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.074 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1431 GEPOL Volume ... 2796.1149 GEPOL Surface-area ... 1190.7583 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2350.30046238 -2350.3004623836 0.000001 0.000001 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 259972 ( 0.0 sec) # of grid points (after weights+screening) ... 217149 ( 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 ... 0.7 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 217149 Total number of batches ... 3417 Average number of points per batch ... 63 Average number of grid points per atom ... 4021 Average number of shells per batch ... 172.86 (67.52%) Average number of basis functions per batch ... 394.44 (68.48%) Average number of large shells per batch ... 122.00 (70.58%) Average number of large basis fcns per batch ... 274.24 (69.53%) Maximum spatial batch extension ... 15.56, 14.74, 13.65 au Average spatial batch extension ... 0.10, 0.09, 0.10 au Final grid set up in 1.4 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.000784732 Integrated number of electrons ... 208.000109401 Previous integrated no of electrons ... 208.006392847 Old exchange energy = -23.562042699 Eh New exchange energy = -23.561568906 Eh Exchange energy change after final integration = 0.000473793 Eh Total energy after final integration = -2350.299203859 Eh Final COS-X integration done in = 13.163 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2350.29920386 Eh -63954.89274 eV Components: Nuclear Repulsion : 3418.60352032 Eh 93024.93108 eV Electronic Energy : -5768.90272418 Eh -156979.82382 eV One Electron Energy: -9946.00062633 Eh -270644.43634 eV Two Electron Energy: 4177.09790216 Eh 113664.61251 eV CPCM Dielectric : -0.51212835 Eh -13.93572 eV Virial components: Potential Energy : -4690.95459515 Eh -127647.36400 eV Kinetic Energy : 2340.65539129 Eh 63692.47126 eV Virial Ratio : 2.00412013 DFT components: N(Alpha) : 105.000052839347 electrons N(Beta) : 103.000056561450 electrons N(Total) : 208.000109400797 electrons E(X) : -176.967325359153 Eh E(C) : -8.681875671237 Eh E(XC) : -185.649201030390 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02538913 Charge-correction : 0.00821560 Eh 0.22356 eV Free-energy (cav+disp) : 0.00569936 Eh 0.15509 eV Corrected G(solv) : -2350.28528889 Eh -63954.51410 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7744e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5446e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.3063e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4105e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (023_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (023_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (023_Freq_OH+.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.059746 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.059746 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.523916 -6953.1592 1 1.0000 -30.013724 -816.7150 2 1.0000 -25.934192 -705.7052 3 1.0000 -25.911689 -705.0929 4 1.0000 -25.907520 -704.9795 5 1.0000 -19.021864 -517.6112 6 1.0000 -14.300510 -389.1367 7 1.0000 -14.293770 -388.9533 8 1.0000 -14.290550 -388.8656 9 1.0000 -14.267902 -388.2494 10 1.0000 -14.267828 -388.2473 11 1.0000 -10.164438 -276.5884 12 1.0000 -10.160212 -276.4734 13 1.0000 -10.159886 -276.4646 14 1.0000 -10.140641 -275.9409 15 1.0000 -10.140258 -275.9304 16 1.0000 -10.131349 -275.6880 17 1.0000 -10.131070 -275.6804 18 1.0000 -10.126686 -275.5611 19 1.0000 -10.125231 -275.5215 20 1.0000 -10.124219 -275.4940 21 1.0000 -10.121731 -275.4263 22 1.0000 -10.109005 -275.0800 23 1.0000 -10.108497 -275.0662 24 1.0000 -10.107949 -275.0513 25 1.0000 -10.105724 -274.9907 26 1.0000 -10.105372 -274.9812 27 1.0000 -10.104037 -274.9448 28 1.0000 -10.099859 -274.8311 29 1.0000 -10.099567 -274.8232 30 1.0000 -3.560187 -96.8776 31 1.0000 -2.383891 -64.8690 32 1.0000 -2.337320 -63.6017 33 1.0000 -2.328316 -63.3567 34 1.0000 -1.040052 -28.3013 35 1.0000 -1.018790 -27.7227 36 1.0000 -1.002172 -27.2705 37 1.0000 -0.998574 -27.1726 38 1.0000 -0.982238 -26.7281 39 1.0000 -0.976171 -26.5630 40 1.0000 -0.851014 -23.1573 41 1.0000 -0.829859 -22.5816 42 1.0000 -0.825694 -22.4683 43 1.0000 -0.806727 -21.9522 44 1.0000 -0.791957 -21.5502 45 1.0000 -0.788251 -21.4494 46 1.0000 -0.767661 -20.8891 47 1.0000 -0.724992 -19.7280 48 1.0000 -0.708166 -19.2702 49 1.0000 -0.687883 -18.7182 50 1.0000 -0.681137 -18.5347 51 1.0000 -0.675052 -18.3691 52 1.0000 -0.664281 -18.0760 53 1.0000 -0.652252 -17.7487 54 1.0000 -0.638300 -17.3690 55 1.0000 -0.617173 -16.7941 56 1.0000 -0.615591 -16.7511 57 1.0000 -0.589435 -16.0393 58 1.0000 -0.571156 -15.5419 59 1.0000 -0.570642 -15.5280 60 1.0000 -0.559709 -15.2305 61 1.0000 -0.552840 -15.0435 62 1.0000 -0.538299 -14.6479 63 1.0000 -0.530135 -14.4257 64 1.0000 -0.527556 -14.3555 65 1.0000 -0.526271 -14.3206 66 1.0000 -0.514041 -13.9878 67 1.0000 -0.506364 -13.7789 68 1.0000 -0.500299 -13.6138 69 1.0000 -0.489984 -13.3331 70 1.0000 -0.485163 -13.2020 71 1.0000 -0.483796 -13.1647 72 1.0000 -0.482725 -13.1356 73 1.0000 -0.473235 -12.8774 74 1.0000 -0.471225 -12.8227 75 1.0000 -0.463939 -12.6244 76 1.0000 -0.461551 -12.5594 77 1.0000 -0.460699 -12.5362 78 1.0000 -0.447969 -12.1899 79 1.0000 -0.447030 -12.1643 80 1.0000 -0.441142 -12.0041 81 1.0000 -0.439488 -11.9591 82 1.0000 -0.434612 -11.8264 83 1.0000 -0.433421 -11.7940 84 1.0000 -0.422781 -11.5044 85 1.0000 -0.417521 -11.3613 86 1.0000 -0.405965 -11.0469 87 1.0000 -0.405294 -11.0286 88 1.0000 -0.403153 -10.9703 89 1.0000 -0.395276 -10.7560 90 1.0000 -0.393317 -10.7027 91 1.0000 -0.392731 -10.6868 92 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0.2757 113 0.0000 0.017408 0.4737 114 0.0000 0.031243 0.8502 115 0.0000 0.035791 0.9739 116 0.0000 0.037674 1.0252 117 0.0000 0.041954 1.1416 118 0.0000 0.043436 1.1819 119 0.0000 0.050765 1.3814 120 0.0000 0.053591 1.4583 121 0.0000 0.058408 1.5894 122 0.0000 0.064975 1.7680 123 0.0000 0.065524 1.7830 124 0.0000 0.070212 1.9106 125 0.0000 0.074982 2.0404 126 0.0000 0.080505 2.1907 127 0.0000 0.080846 2.1999 128 0.0000 0.084768 2.3067 129 0.0000 0.088687 2.4133 130 0.0000 0.089976 2.4484 131 0.0000 0.094015 2.5583 132 0.0000 0.096891 2.6365 133 0.0000 0.098231 2.6730 134 0.0000 0.101918 2.7733 135 0.0000 0.106250 2.8912 136 0.0000 0.109558 2.9812 137 0.0000 0.120364 3.2753 138 0.0000 0.121970 3.3190 139 0.0000 0.123819 3.3693 140 0.0000 0.129567 3.5257 141 0.0000 0.135441 3.6855 142 0.0000 0.143564 3.9066 143 0.0000 0.147687 4.0188 144 0.0000 0.150078 4.0838 145 0.0000 0.151021 4.1095 146 0.0000 0.153196 4.1687 147 0.0000 0.160916 4.3787 148 0.0000 0.163371 4.4455 149 0.0000 0.172220 4.6863 150 0.0000 0.177619 4.8333 151 0.0000 0.186860 5.0847 152 0.0000 0.188520 5.1299 153 0.0000 0.196829 5.3560 154 0.0000 0.200263 5.4494 155 0.0000 0.214230 5.8295 156 0.0000 0.222829 6.0635 157 0.0000 0.224850 6.1185 158 0.0000 0.232090 6.3155 159 0.0000 0.235221 6.4007 160 0.0000 0.246034 6.6949 161 0.0000 0.248350 6.7580 162 0.0000 0.253038 6.8855 163 0.0000 0.256957 6.9921 164 0.0000 0.267541 7.2802 165 0.0000 0.268474 7.3056 166 0.0000 0.281826 7.6689 167 0.0000 0.287426 7.8212 168 0.0000 0.294932 8.0255 169 0.0000 0.300257 8.1704 170 0.0000 0.307168 8.3585 171 0.0000 0.308925 8.4063 172 0.0000 0.327612 8.9148 173 0.0000 0.328563 8.9406 174 0.0000 0.344313 9.3692 175 0.0000 0.346906 9.4398 176 0.0000 0.362663 9.8686 177 0.0000 0.366264 9.9665 178 0.0000 0.371158 10.0997 179 0.0000 0.374367 10.1871 180 0.0000 0.385974 10.5029 181 0.0000 0.386631 10.5208 182 0.0000 0.390548 10.6274 183 0.0000 0.398630 10.8473 184 0.0000 0.405123 11.0240 185 0.0000 0.412282 11.2188 186 0.0000 0.414243 11.2721 187 0.0000 0.417790 11.3686 188 0.0000 0.420588 11.4448 189 0.0000 0.426263 11.5992 190 0.0000 0.428531 11.6609 191 0.0000 0.432785 11.7767 192 0.0000 0.435259 11.8440 193 0.0000 0.445468 12.1218 194 0.0000 0.449584 12.2338 195 0.0000 0.449995 12.2450 196 0.0000 0.456301 12.4166 197 0.0000 0.460094 12.5198 198 0.0000 0.466414 12.6918 199 0.0000 0.476503 12.9663 200 0.0000 0.477579 12.9956 201 0.0000 0.488332 13.2882 202 0.0000 0.492719 13.4076 203 0.0000 0.496264 13.5040 204 0.0000 0.502153 13.6643 205 0.0000 0.509551 13.8656 206 0.0000 0.517383 14.0787 207 0.0000 0.522625 14.2213 208 0.0000 0.526294 14.3212 209 0.0000 0.530737 14.4421 210 0.0000 0.540315 14.7027 211 0.0000 0.540853 14.7174 212 0.0000 0.547301 14.8928 213 0.0000 0.552221 15.0267 214 0.0000 0.558149 15.1880 215 0.0000 0.560790 15.2599 216 0.0000 0.564518 15.3613 217 0.0000 0.569442 15.4953 218 0.0000 0.571915 15.5626 219 0.0000 0.578786 15.7496 220 0.0000 0.581777 15.8310 221 0.0000 0.589405 16.0385 222 0.0000 0.597549 16.2601 223 0.0000 0.598589 16.2884 224 0.0000 0.602697 16.4002 225 0.0000 0.607087 16.5197 226 0.0000 0.608547 16.5594 227 0.0000 0.612379 16.6637 228 0.0000 0.616716 16.7817 229 0.0000 0.624267 16.9872 230 0.0000 0.625773 17.0281 231 0.0000 0.628716 17.1082 232 0.0000 0.632237 17.2040 233 0.0000 0.634019 17.2525 234 0.0000 0.639746 17.4084 235 0.0000 0.640981 17.4420 236 0.0000 0.645220 17.5573 237 0.0000 0.648825 17.6554 238 0.0000 0.651029 17.7154 239 0.0000 0.655956 17.8495 240 0.0000 0.656869 17.8743 241 0.0000 0.669207 18.2101 242 0.0000 0.672014 18.2864 243 0.0000 0.675276 18.3752 244 0.0000 0.680736 18.5238 245 0.0000 0.683549 18.6003 246 0.0000 0.683793 18.6070 247 0.0000 0.685864 18.6633 248 0.0000 0.686215 18.6729 249 0.0000 0.689481 18.7617 250 0.0000 0.699130 19.0243 251 0.0000 0.704051 19.1582 252 0.0000 0.706041 19.2124 253 0.0000 0.708952 19.2916 254 0.0000 0.712959 19.4006 255 0.0000 0.721478 19.6324 256 0.0000 0.723273 19.6813 257 0.0000 0.729724 19.8568 258 0.0000 0.737757 20.0754 259 0.0000 0.745660 20.2905 260 0.0000 0.760724 20.7003 261 0.0000 0.763989 20.7892 262 0.0000 0.770261 20.9599 263 0.0000 0.778381 21.1808 264 0.0000 0.784426 21.3453 265 0.0000 0.787733 21.4353 266 0.0000 0.799134 21.7455 267 0.0000 0.803175 21.8555 268 0.0000 0.811075 22.0705 269 0.0000 0.816674 22.2228 270 0.0000 0.828081 22.5332 271 0.0000 0.836418 22.7601 272 0.0000 0.847689 23.0668 273 0.0000 0.855913 23.2906 274 0.0000 0.865765 23.5587 275 0.0000 0.870771 23.6949 276 0.0000 0.879059 23.9204 277 0.0000 0.894837 24.3498 278 0.0000 0.896793 24.4030 279 0.0000 0.906698 24.6725 280 0.0000 0.926330 25.2067 281 0.0000 0.939210 25.5572 282 0.0000 0.949581 25.8394 283 0.0000 0.961897 26.1746 284 0.0000 0.972222 26.4555 285 0.0000 0.980637 26.6845 286 0.0000 0.994820 27.0704 287 0.0000 0.998457 27.1694 288 0.0000 1.005202 27.3529 289 0.0000 1.026982 27.9456 290 0.0000 1.042409 28.3654 291 0.0000 1.047520 28.5045 292 0.0000 1.059778 28.8380 293 0.0000 1.071976 29.1699 294 0.0000 1.082925 29.4679 295 0.0000 1.095921 29.8215 296 0.0000 1.107600 30.1393 297 0.0000 1.111094 30.2344 298 0.0000 1.121827 30.5265 299 0.0000 1.143745 31.1229 300 0.0000 1.160692 31.5840 301 0.0000 1.164378 31.6843 302 0.0000 1.173821 31.9413 303 0.0000 1.191136 32.4125 304 0.0000 1.200211 32.6594 305 0.0000 1.208530 32.8858 306 0.0000 1.220561 33.2131 307 0.0000 1.229100 33.4455 308 0.0000 1.236236 33.6397 309 0.0000 1.254520 34.1372 310 0.0000 1.277881 34.7729 311 0.0000 1.296803 35.2878 312 0.0000 1.307348 35.5747 313 0.0000 1.315464 35.7956 314 0.0000 1.317921 35.8625 315 0.0000 1.325236 36.0615 316 0.0000 1.331954 36.2443 317 0.0000 1.337519 36.3957 318 0.0000 1.341973 36.5169 319 0.0000 1.345768 36.6202 320 0.0000 1.363741 37.1093 321 0.0000 1.386214 37.7208 322 0.0000 1.387360 37.7520 323 0.0000 1.408581 38.3294 324 0.0000 1.414964 38.5031 325 0.0000 1.423500 38.7354 326 0.0000 1.436694 39.0944 327 0.0000 1.443545 39.2809 328 0.0000 1.455755 39.6131 329 0.0000 1.477080 40.1934 330 0.0000 1.496363 40.7181 331 0.0000 1.516063 41.2542 332 0.0000 1.526359 41.5343 333 0.0000 1.528325 41.5878 334 0.0000 1.550325 42.1865 335 0.0000 1.561611 42.4936 336 0.0000 1.570546 42.7367 337 0.0000 1.591365 43.3032 338 0.0000 1.597803 43.4784 339 0.0000 1.603767 43.6407 340 0.0000 1.613232 43.8983 341 0.0000 1.637942 44.5707 342 0.0000 1.643151 44.7124 343 0.0000 1.650058 44.9004 344 0.0000 1.666743 45.3544 345 0.0000 1.672532 45.5119 346 0.0000 1.686647 45.8960 347 0.0000 1.691972 46.0409 348 0.0000 1.721016 46.8312 349 0.0000 1.727144 46.9980 350 0.0000 1.738052 47.2948 351 0.0000 1.742690 47.4210 352 0.0000 1.753807 47.7235 353 0.0000 1.754460 47.7413 354 0.0000 1.762540 47.9611 355 0.0000 1.764099 48.0036 356 0.0000 1.780053 48.4377 357 0.0000 1.781266 48.4707 358 0.0000 1.807260 49.1780 359 0.0000 1.811210 49.2855 360 0.0000 1.820332 49.5338 361 0.0000 1.829177 49.7744 362 0.0000 1.845325 50.2138 363 0.0000 1.853226 50.4288 364 0.0000 1.855288 50.4850 365 0.0000 1.865668 50.7674 366 0.0000 1.870051 50.8867 367 0.0000 1.884340 51.2755 368 0.0000 1.892867 51.5075 369 0.0000 1.899468 51.6872 370 0.0000 1.911239 52.0075 371 0.0000 1.920568 52.2613 372 0.0000 1.924422 52.3662 373 0.0000 1.930566 52.5334 374 0.0000 1.935786 52.6754 375 0.0000 1.942940 52.8701 376 0.0000 1.973526 53.7024 377 0.0000 1.984210 53.9931 378 0.0000 1.994338 54.2687 379 0.0000 1.997428 54.3528 380 0.0000 2.002456 54.4896 381 0.0000 2.018947 54.9384 382 0.0000 2.021497 55.0077 383 0.0000 2.023603 55.0650 384 0.0000 2.032250 55.3003 385 0.0000 2.044832 55.6427 386 0.0000 2.050099 55.7860 387 0.0000 2.054240 55.8987 388 0.0000 2.061175 56.0874 389 0.0000 2.065417 56.2029 390 0.0000 2.079611 56.5891 391 0.0000 2.082542 56.6688 392 0.0000 2.095083 57.0101 393 0.0000 2.108070 57.3635 394 0.0000 2.115594 57.5682 395 0.0000 2.119855 57.6842 396 0.0000 2.128381 57.9162 397 0.0000 2.149011 58.4776 398 0.0000 2.152153 58.5631 399 0.0000 2.153923 58.6112 400 0.0000 2.159145 58.7533 401 0.0000 2.162274 58.8385 402 0.0000 2.174454 59.1699 403 0.0000 2.183548 59.4174 404 0.0000 2.194463 59.7144 405 0.0000 2.206898 60.0527 406 0.0000 2.212108 60.1945 407 0.0000 2.223603 60.5073 408 0.0000 2.232568 60.7513 409 0.0000 2.262371 61.5623 410 0.0000 2.270566 61.7852 411 0.0000 2.282008 62.0966 412 0.0000 2.292691 62.3873 413 0.0000 2.305017 62.7227 414 0.0000 2.319754 63.1237 415 0.0000 2.341297 63.7099 416 0.0000 2.349964 63.9458 417 0.0000 2.354614 64.0723 418 0.0000 2.369441 64.4758 419 0.0000 2.373804 64.5945 420 0.0000 2.383522 64.8589 421 0.0000 2.396986 65.2253 422 0.0000 2.402719 65.3813 423 0.0000 2.409692 65.5711 424 0.0000 2.423365 65.9431 425 0.0000 2.426241 66.0214 426 0.0000 2.439695 66.3875 427 0.0000 2.443523 66.4916 428 0.0000 2.452007 66.7225 429 0.0000 2.470675 67.2305 430 0.0000 2.480362 67.4941 431 0.0000 2.510323 68.3094 432 0.0000 2.517391 68.5017 433 0.0000 2.530776 68.8659 434 0.0000 2.544007 69.2260 435 0.0000 2.547538 69.3220 436 0.0000 2.565159 69.8015 437 0.0000 2.585999 70.3686 438 0.0000 2.592250 70.5387 439 0.0000 2.610649 71.0394 440 0.0000 2.621030 71.3219 441 0.0000 2.639647 71.8284 442 0.0000 2.647836 72.0513 443 0.0000 2.657558 72.3158 444 0.0000 2.665101 72.5211 445 0.0000 2.689073 73.1734 446 0.0000 2.703784 73.5737 447 0.0000 2.721681 74.0607 448 0.0000 2.754634 74.9574 449 0.0000 2.770938 75.4011 450 0.0000 2.786398 75.8217 451 0.0000 2.797352 76.1198 452 0.0000 2.817517 76.6685 453 0.0000 2.843831 77.3846 454 0.0000 2.847755 77.4914 455 0.0000 2.869271 78.0768 456 0.0000 2.882802 78.4450 457 0.0000 2.897664 78.8494 458 0.0000 2.907212 79.1093 459 0.0000 2.940164 80.0059 460 0.0000 2.958716 80.5108 461 0.0000 2.980475 81.1028 462 0.0000 3.012178 81.9655 463 0.0000 3.042095 82.7796 464 0.0000 3.045874 82.8824 465 0.0000 3.119590 84.8884 466 0.0000 3.131977 85.2254 467 0.0000 3.167016 86.1789 468 0.0000 3.213122 87.4335 469 0.0000 3.234891 88.0259 470 0.0000 3.273289 89.0707 471 0.0000 3.289292 89.5062 472 0.0000 3.291714 89.5721 473 0.0000 3.376859 91.8890 474 0.0000 3.584821 97.5479 475 0.0000 3.618123 98.4541 476 0.0000 3.662497 99.6616 477 0.0000 3.742852 101.8482 478 0.0000 3.780405 102.8700 479 0.0000 3.858819 105.0038 480 0.0000 3.902360 106.1886 481 0.0000 3.948633 107.4478 482 0.0000 3.982284 108.3635 483 0.0000 3.993060 108.6567 484 0.0000 4.012217 109.1780 485 0.0000 4.037882 109.8764 486 0.0000 4.046279 110.1048 487 0.0000 4.055642 110.3596 488 0.0000 4.059286 110.4588 489 0.0000 4.076705 110.9328 490 0.0000 4.079827 111.0177 491 0.0000 4.092760 111.3697 492 0.0000 4.108979 111.8110 493 0.0000 4.129774 112.3769 494 0.0000 4.143247 112.7435 495 0.0000 4.146366 112.8284 496 0.0000 4.160737 113.2194 497 0.0000 4.170764 113.4923 498 0.0000 4.184183 113.8574 499 0.0000 4.185746 113.8999 500 0.0000 4.200503 114.3015 501 0.0000 4.205986 114.4507 502 0.0000 4.219321 114.8136 503 0.0000 4.239368 115.3591 504 0.0000 4.241925 115.4286 505 0.0000 4.286423 116.6395 506 0.0000 4.319706 117.5452 507 0.0000 4.364776 118.7716 508 0.0000 4.398777 119.6968 509 0.0000 4.471823 121.6845 510 0.0000 4.552847 123.8893 511 0.0000 4.565651 124.2377 512 0.0000 4.567759 124.2950 513 0.0000 4.592646 124.9722 514 0.0000 4.594527 125.0234 515 0.0000 4.601769 125.2205 516 0.0000 4.610941 125.4701 517 0.0000 4.656897 126.7206 518 0.0000 4.664323 126.9227 519 0.0000 4.689457 127.6066 520 0.0000 4.738401 128.9385 521 0.0000 4.750372 129.2642 522 0.0000 4.755487 129.4034 523 0.0000 4.792699 130.4160 524 0.0000 4.815146 131.0268 525 0.0000 4.859105 132.2230 526 0.0000 4.906327 133.5079 527 0.0000 4.954265 134.8124 528 0.0000 4.970405 135.2516 529 0.0000 4.975984 135.4034 530 0.0000 5.008986 136.3014 531 0.0000 5.026323 136.7732 532 0.0000 5.032161 136.9321 533 0.0000 5.047006 137.3360 534 0.0000 5.056615 137.5975 535 0.0000 5.077796 138.1739 536 0.0000 5.090960 138.5321 537 0.0000 5.107534 138.9831 538 0.0000 5.127908 139.5375 539 0.0000 5.138078 139.8142 540 0.0000 5.156251 140.3087 541 0.0000 5.195120 141.3664 542 0.0000 5.218030 141.9898 543 0.0000 5.226774 142.2277 544 0.0000 5.268075 143.3516 545 0.0000 5.328709 145.0015 546 0.0000 5.360221 145.8590 547 0.0000 5.562988 151.3766 548 0.0000 6.153796 167.4533 549 0.0000 6.317311 171.9028 550 0.0000 6.411923 174.4773 551 0.0000 6.461703 175.8319 552 0.0000 6.790145 184.7692 553 0.0000 7.000135 190.4834 554 0.0000 8.375171 227.9000 555 0.0000 8.387836 228.2446 556 0.0000 8.391039 228.3318 557 0.0000 8.398707 228.5404 558 0.0000 8.439673 229.6552 559 0.0000 8.450209 229.9419 560 0.0000 8.473182 230.5670 561 0.0000 8.505675 231.4512 562 0.0000 8.672078 235.9792 563 0.0000 9.102529 247.6924 564 0.0000 9.203944 250.4521 565 0.0000 9.221574 250.9318 566 0.0000 9.235782 251.3184 567 0.0000 9.448629 257.1103 568 0.0000 9.493103 258.3205 569 0.0000 9.686603 263.5859 570 0.0000 31.910018 868.3157 571 0.0000 32.121776 874.0780 572 0.0000 32.157177 875.0413 573 0.0000 32.211478 876.5189 574 0.0000 32.244055 877.4054 575 0.0000 43.798169 1191.8088 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: -0.126631 1.898030 1 O : -0.424164 0.335435 2 H : 0.392486 0.006595 3 N : -0.832461 -0.055473 4 N : -0.809974 -0.052013 5 N : -0.185834 -0.025796 6 N : -0.160944 -0.025213 7 N : -0.871027 -0.063391 8 C : 0.043493 0.000828 9 C : -0.020209 -0.000511 10 C : -0.010872 -0.000186 11 C : -0.115130 -0.001230 12 C : 0.186602 -0.002808 13 H : 0.168705 -0.000986 14 H : 0.149409 0.000328 15 H : 0.150387 -0.000160 16 H : 0.131590 -0.000609 17 C : 0.039187 0.000444 18 C : -0.023035 -0.000143 19 C : -0.009790 -0.001473 20 C : -0.114677 -0.000547 21 C : 0.188348 -0.003269 22 H : 0.149617 -0.000100 23 H : 0.131890 -0.000631 24 H : 0.169019 -0.000743 25 H : 0.150449 0.000205 26 C : 0.396837 0.003881 27 H : 0.143733 -0.001680 28 C : 0.186734 0.003721 29 C : 0.138755 0.001277 30 H : 0.174492 -0.003380 31 H : 0.179443 -0.000058 32 C : 0.180515 0.003933 33 C : 0.138554 0.000277 34 H : 0.178384 -0.000103 35 H : 0.173223 -0.002742 36 H : 0.168296 -0.002166 37 H : 0.172282 0.000001 38 C : 0.141758 0.003118 39 C : 0.106964 0.002335 40 H : 0.172292 0.000001 41 H : 0.171001 -0.002399 42 H : 0.172408 -0.003854 43 H : 0.171744 -0.000094 44 H : 0.166618 -0.000193 45 H : 0.169325 -0.003873 46 C : 0.028417 0.002886 47 H : 0.180788 -0.004726 48 H : 0.195871 -0.000052 49 H : 0.179931 -0.000658 50 C : 0.011395 0.003494 51 H : 0.194813 0.000009 52 H : 0.177897 -0.004833 53 H : 0.181095 -0.000703 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.735941 s : 6.735941 pz : 4.124680 p : 12.716672 px : 4.288394 py : 4.303598 dz2 : 1.023276 d : 6.657640 dxz : 1.226585 dyz : 1.329928 dx2y2 : 1.098383 dxy : 1.979468 f0 : 0.005304 f : 0.016234 f+1 : 0.002744 f-1 : 0.003111 f+2 : 0.000652 f-2 : 0.000126 f+3 : 0.002301 f-3 : 0.001997 g0 : 0.000059 g : 0.000144 g+1 : 0.000023 g-1 : 0.000027 g+2 : 0.000003 g-2 : 0.000010 g+3 : 0.000003 g-3 : 0.000002 g+4 : 0.000010 g-4 : 0.000007 1 O s : 3.780379 s : 3.780379 pz : 1.411737 p : 4.624567 px : 1.537101 py : 1.675729 dz2 : 0.003051 d : 0.017641 dxz : 0.007664 dyz : 0.002896 dx2y2 : 0.002704 dxy : 0.001327 f0 : 0.000364 f : 0.001577 f+1 : 0.000444 f-1 : 0.000294 f+2 : 0.000308 f-2 : 0.000068 f+3 : 0.000071 f-3 : 0.000028 2 H s : 0.559459 s : 0.559459 pz : 0.018004 p : 0.048055 px : 0.016419 py : 0.013633 3 N s : 3.521050 s : 3.521050 pz : 1.403902 p : 4.210589 px : 1.446924 py : 1.359762 dz2 : 0.022220 d : 0.097537 dxz : 0.016077 dyz : 0.023545 dx2y2 : 0.015886 dxy : 0.019809 f0 : 0.000383 f : 0.003286 f+1 : 0.000409 f-1 : 0.000871 f+2 : 0.000374 f-2 : 0.000310 f+3 : 0.000345 f-3 : 0.000594 4 N s : 3.517757 s : 3.517757 pz : 1.388023 p : 4.190695 px : 1.365061 py : 1.437611 dz2 : 0.022809 d : 0.098223 dxz : 0.024007 dyz : 0.015970 dx2y2 : 0.016450 dxy : 0.018987 f0 : 0.000398 f : 0.003298 f+1 : 0.000873 f-1 : 0.000416 f+2 : 0.000377 f-2 : 0.000301 f+3 : 0.000497 f-3 : 0.000436 5 N s : 3.429830 s : 3.429830 pz : 1.146301 p : 3.683679 px : 1.234330 py : 1.303048 dz2 : 0.017819 d : 0.067449 dxz : 0.013891 dyz : 0.013362 dx2y2 : 0.009581 dxy : 0.012797 f0 : 0.000930 f : 0.004875 f+1 : 0.000850 f-1 : 0.000766 f+2 : 0.000809 f-2 : 0.000699 f+3 : 0.000439 f-3 : 0.000382 6 N s : 3.424183 s : 3.424183 pz : 1.118745 p : 3.664315 px : 1.310878 py : 1.234692 dz2 : 0.017984 d : 0.067575 dxz : 0.013747 dyz : 0.014229 dx2y2 : 0.008702 dxy : 0.012914 f0 : 0.000966 f : 0.004871 f+1 : 0.000752 f-1 : 0.000904 f+2 : 0.000754 f-2 : 0.000714 f+3 : 0.000388 f-3 : 0.000393 7 N s : 3.580985 s : 3.580985 pz : 1.437012 p : 4.190496 px : 1.368025 py : 1.385459 dz2 : 0.015023 d : 0.096102 dxz : 0.016917 dyz : 0.017235 dx2y2 : 0.024604 dxy : 0.022322 f0 : 0.000423 f : 0.003444 f+1 : 0.000516 f-1 : 0.000553 f+2 : 0.000299 f-2 : 0.000315 f+3 : 0.000777 f-3 : 0.000561 8 C s : 3.286388 s : 3.286388 pz : 0.846286 p : 2.615340 px : 0.894241 py : 0.874813 dz2 : 0.011489 d : 0.054780 dxz : 0.019868 dyz : 0.005449 dx2y2 : 0.007853 dxy : 0.010120 9 C s : 3.217047 s : 3.217047 pz : 0.905982 p : 2.768480 px : 0.923181 py : 0.939317 dz2 : 0.007558 d : 0.034682 dxz : 0.012155 dyz : 0.004380 dx2y2 : 0.005605 dxy : 0.004984 10 C s : 3.233403 s : 3.233403 pz : 0.942492 p : 2.740894 px : 0.910893 py : 0.887509 dz2 : 0.009319 d : 0.036575 dxz : 0.010676 dyz : 0.005451 dx2y2 : 0.007064 dxy : 0.004065 11 C s : 3.357337 s : 3.357337 pz : 0.827138 p : 2.723028 px : 0.974915 py : 0.920974 dz2 : 0.009170 d : 0.034765 dxz : 0.009217 dyz : 0.004531 dx2y2 : 0.006185 dxy : 0.005661 12 C s : 2.936004 s : 2.936004 pz : 1.044888 p : 2.816565 px : 0.834480 py : 0.937197 dz2 : 0.016622 d : 0.060829 dxz : 0.016960 dyz : 0.009122 dx2y2 : 0.007959 dxy : 0.010166 13 H s : 0.831295 s : 0.831295 14 H s : 0.850591 s : 0.850591 15 H s : 0.849613 s : 0.849613 16 H s : 0.868410 s : 0.868410 17 C s : 3.287968 s : 3.287968 pz : 0.847297 p : 2.618025 px : 0.874455 py : 0.896274 dz2 : 0.011828 d : 0.054820 dxz : 0.005518 dyz : 0.020375 dx2y2 : 0.007827 dxy : 0.009272 18 C s : 3.216762 s : 3.216762 pz : 0.905230 p : 2.771575 px : 0.942578 py : 0.923767 dz2 : 0.007883 d : 0.034699 dxz : 0.004125 dyz : 0.012367 dx2y2 : 0.005590 dxy : 0.004733 19 C s : 3.232668 s : 3.232668 pz : 0.946165 p : 2.740541 px : 0.882723 py : 0.911652 dz2 : 0.009661 d : 0.036581 dxz : 0.005538 dyz : 0.010604 dx2y2 : 0.006552 dxy : 0.004225 20 C s : 3.357478 s : 3.357478 pz : 0.820964 p : 2.722436 px : 0.925673 py : 0.975798 dz2 : 0.009541 d : 0.034764 dxz : 0.004434 dyz : 0.009200 dx2y2 : 0.005939 dxy : 0.005649 21 C s : 2.933767 s : 2.933767 pz : 1.050444 p : 2.817151 px : 0.939385 py : 0.827322 dz2 : 0.016557 d : 0.060734 dxz : 0.008987 dyz : 0.017426 dx2y2 : 0.008094 dxy : 0.009670 22 H s : 0.850383 s : 0.850383 23 H s : 0.868110 s : 0.868110 24 H s : 0.830981 s : 0.830981 25 H s : 0.849551 s : 0.849551 26 C s : 2.924596 s : 2.924596 pz : 0.996586 p : 2.624655 px : 0.806375 py : 0.821693 dz2 : 0.011875 d : 0.053912 dxz : 0.009037 dyz : 0.009252 dx2y2 : 0.008371 dxy : 0.015378 27 H s : 0.856267 s : 0.856267 28 C s : 2.876746 s : 2.876746 pz : 1.040932 p : 2.888334 px : 0.773213 py : 1.074189 dz2 : 0.012017 d : 0.048186 dxz : 0.009792 dyz : 0.003768 dx2y2 : 0.014799 dxy : 0.007810 29 C s : 2.852715 s : 2.852715 pz : 0.775053 p : 2.961574 px : 1.095312 py : 1.091210 dz2 : 0.015756 d : 0.046956 dxz : 0.009714 dyz : 0.006116 dx2y2 : 0.008239 dxy : 0.007132 30 H s : 0.825508 s : 0.825508 31 H s : 0.820557 s : 0.820557 32 C s : 2.883287 s : 2.883287 pz : 1.039410 p : 2.888312 px : 1.080769 py : 0.768133 dz2 : 0.011734 d : 0.047885 dxz : 0.003976 dyz : 0.009892 dx2y2 : 0.015748 dxy : 0.006536 33 C s : 2.852915 s : 2.852915 pz : 0.777685 p : 2.961574 px : 1.094287 py : 1.089603 dz2 : 0.015867 d : 0.046956 dxz : 0.006353 dyz : 0.009473 dx2y2 : 0.009528 dxy : 0.005735 34 H s : 0.821616 s : 0.821616 35 H s : 0.826777 s : 0.826777 36 H s : 0.831704 s : 0.831704 37 H s : 0.827718 s : 0.827718 38 C s : 2.902579 s : 2.902579 pz : 1.016400 p : 2.908885 px : 0.817288 py : 1.075197 dz2 : 0.009460 d : 0.046778 dxz : 0.010846 dyz : 0.005843 dx2y2 : 0.009249 dxy : 0.011380 39 C s : 2.926111 s : 2.926111 pz : 1.021868 p : 2.920198 px : 1.082431 py : 0.815899 dz2 : 0.009551 d : 0.046727 dxz : 0.005996 dyz : 0.010348 dx2y2 : 0.010014 dxy : 0.010818 40 H s : 0.827708 s : 0.827708 41 H s : 0.828999 s : 0.828999 42 H s : 0.827592 s : 0.827592 43 H s : 0.828256 s : 0.828256 44 H s : 0.833382 s : 0.833382 45 H s : 0.830675 s : 0.830675 46 C s : 2.966129 s : 2.966129 pz : 1.035149 p : 2.963444 px : 1.024594 py : 0.903701 dz2 : 0.008767 d : 0.042010 dxz : 0.004214 dyz : 0.010202 dx2y2 : 0.011674 dxy : 0.007153 47 H s : 0.819212 s : 0.819212 48 H s : 0.804129 s : 0.804129 49 H s : 0.820069 s : 0.820069 50 C s : 2.978053 s : 2.978053 pz : 1.044044 p : 2.968484 px : 0.923705 py : 1.000734 dz2 : 0.008935 d : 0.042068 dxz : 0.009940 dyz : 0.004119 dx2y2 : 0.010815 dxy : 0.008259 51 H s : 0.805187 s : 0.805187 52 H s : 0.822103 s : 0.822103 53 H s : 0.818905 s : 0.818905 SPIN 0 Fes : 0.043646 s : 0.043646 pz : 0.006474 p : 0.000664 px : -0.002058 py : -0.003752 dz2 : 0.124289 d : 1.852989 dxz : 0.830588 dyz : 0.716269 dx2y2 : 0.167413 dxy : 0.014430 f0 : 0.000040 f : 0.000729 f+1 : 0.000164 f-1 : 0.000361 f+2 : -0.000003 f-2 : 0.000004 f+3 : 0.000092 f-3 : 0.000071 g0 : -0.000006 g : 0.000001 g+1 : 0.000003 g-1 : 0.000001 g+2 : -0.000008 g-2 : 0.000008 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.008055 s : 0.008055 pz : 0.004402 p : 0.325799 px : 0.085455 py : 0.235942 dz2 : 0.000059 d : 0.001586 dxz : 0.001078 dyz : 0.000420 dx2y2 : 0.000016 dxy : 0.000012 f0 : 0.000023 f : -0.000004 f+1 : 0.000015 f-1 : -0.000031 f+2 : -0.000006 f-2 : 0.000008 f+3 : -0.000010 f-3 : -0.000004 2 H s : 0.004330 s : 0.004330 pz : 0.000412 p : 0.002265 px : -0.000106 py : 0.001959 3 N s : -0.004859 s : -0.004859 pz : -0.002181 p : -0.051371 px : -0.047167 py : -0.002023 dz2 : 0.000128 d : 0.000692 dxz : 0.000619 dyz : 0.000020 dx2y2 : 0.000237 dxy : -0.000311 f0 : 0.000025 f : 0.000065 f+1 : -0.000002 f-1 : 0.000000 f+2 : 0.000026 f-2 : 0.000003 f+3 : 0.000013 f-3 : 0.000000 4 N s : -0.005072 s : -0.005072 pz : -0.002801 p : -0.047402 px : -0.003815 py : -0.040786 dz2 : 0.000099 d : 0.000402 dxz : -0.000001 dyz : 0.000385 dx2y2 : 0.000195 dxy : -0.000277 f0 : 0.000024 f : 0.000059 f+1 : 0.000000 f-1 : -0.000003 f+2 : 0.000021 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000011 5 N s : -0.001118 s : -0.001118 pz : -0.004158 p : -0.025405 px : -0.022321 py : 0.001074 dz2 : 0.000165 d : 0.000682 dxz : 0.000680 dyz : -0.000017 dx2y2 : 0.000272 dxy : -0.000418 f0 : 0.000020 f : 0.000045 f+1 : 0.000021 f-1 : 0.000000 f+2 : 0.000009 f-2 : -0.000001 f+3 : 0.000004 f-3 : -0.000009 6 N s : -0.000781 s : -0.000781 pz : -0.003462 p : -0.024748 px : 0.000811 py : -0.022096 dz2 : 0.000095 d : 0.000285 dxz : -0.000012 dyz : 0.000411 dx2y2 : 0.000166 dxy : -0.000375 f0 : 0.000018 f : 0.000031 f+1 : 0.000000 f-1 : 0.000010 f+2 : 0.000007 f-2 : 0.000001 f+3 : -0.000006 f-3 : 0.000001 7 N s : -0.007329 s : -0.007329 pz : -0.055184 p : -0.058430 px : -0.001471 py : -0.001775 dz2 : 0.000302 d : 0.002203 dxz : 0.000932 dyz : 0.000877 dx2y2 : 0.000016 dxy : 0.000076 f0 : 0.000017 f : 0.000164 f+1 : 0.000075 f-1 : 0.000067 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000002 f-3 : 0.000004 8 C s : -0.000394 s : -0.000394 pz : 0.000472 p : 0.001373 px : 0.000616 py : 0.000285 dz2 : -0.000123 d : -0.000151 dxz : -0.000003 dyz : -0.000011 dx2y2 : -0.000031 dxy : 0.000016 9 C s : -0.000021 s : -0.000021 pz : -0.000007 p : -0.000510 px : -0.001036 py : 0.000533 dz2 : -0.000002 d : 0.000020 dxz : 0.000011 dyz : -0.000004 dx2y2 : 0.000005 dxy : 0.000009 10 C s : -0.000045 s : -0.000045 pz : 0.000273 p : -0.000129 px : 0.000111 py : -0.000513 dz2 : -0.000003 d : -0.000012 dxz : -0.000001 dyz : -0.000003 dx2y2 : -0.000004 dxy : -0.000001 11 C s : 0.000014 s : 0.000014 pz : 0.000023 p : -0.001198 px : -0.001399 py : 0.000178 dz2 : -0.000019 d : -0.000046 dxz : -0.000008 dyz : -0.000004 dx2y2 : -0.000011 dxy : -0.000005 12 C s : -0.000802 s : -0.000802 pz : -0.001896 p : -0.001833 px : 0.000524 py : -0.000461 dz2 : -0.000052 d : -0.000174 dxz : -0.000102 dyz : -0.000011 dx2y2 : -0.000021 dxy : 0.000013 13 H s : -0.000986 s : -0.000986 14 H s : 0.000328 s : 0.000328 15 H s : -0.000160 s : -0.000160 16 H s : -0.000609 s : -0.000609 17 C s : -0.000311 s : -0.000311 pz : 0.001054 p : 0.000945 px : -0.000846 py : 0.000738 dz2 : -0.000135 d : -0.000190 dxz : -0.000010 dyz : -0.000016 dx2y2 : -0.000045 dxy : 0.000016 18 C s : 0.000064 s : 0.000064 pz : 0.000125 p : -0.000218 px : 0.001010 py : -0.001352 dz2 : -0.000002 d : 0.000011 dxz : -0.000000 dyz : 0.000014 dx2y2 : 0.000005 dxy : -0.000005 19 C s : -0.000207 s : -0.000207 pz : 0.000124 p : -0.001261 px : -0.001356 py : -0.000028 dz2 : -0.000004 d : -0.000006 dxz : 0.000003 dyz : -0.000005 dx2y2 : -0.000001 dxy : 0.000000 20 C s : 0.000098 s : 0.000098 pz : 0.000147 p : -0.000589 px : 0.000416 py : -0.001151 dz2 : -0.000019 d : -0.000057 dxz : -0.000006 dyz : -0.000007 dx2y2 : -0.000010 dxy : -0.000016 21 C s : -0.000964 s : -0.000964 pz : -0.001947 p : -0.002150 px : -0.000958 py : 0.000754 dz2 : -0.000066 d : -0.000155 dxz : 0.000004 dyz : -0.000088 dx2y2 : -0.000017 dxy : 0.000013 22 H s : -0.000100 s : -0.000100 23 H s : -0.000631 s : -0.000631 24 H s : -0.000743 s : -0.000743 25 H s : 0.000205 s : 0.000205 26 C s : -0.000018 s : -0.000018 pz : 0.000060 p : 0.004134 px : 0.002457 py : 0.001618 dz2 : -0.000007 d : -0.000235 dxz : -0.000112 dyz : -0.000082 dx2y2 : 0.000013 dxy : -0.000047 27 H s : -0.001680 s : -0.001680 28 C s : 0.000518 s : 0.000518 pz : 0.000066 p : 0.003518 px : 0.003149 py : 0.000304 dz2 : -0.000130 d : -0.000315 dxz : -0.000155 dyz : 0.000000 dx2y2 : -0.000035 dxy : 0.000006 29 C s : 0.000607 s : 0.000607 pz : 0.001329 p : 0.000921 px : -0.000465 py : 0.000057 dz2 : -0.000107 d : -0.000251 dxz : -0.000134 dyz : -0.000000 dx2y2 : 0.000002 dxy : -0.000011 30 H s : -0.003380 s : -0.003380 31 H s : -0.000058 s : -0.000058 32 C s : 0.000181 s : 0.000181 pz : -0.000040 p : 0.004015 px : 0.000140 py : 0.003914 dz2 : -0.000111 d : -0.000262 dxz : -0.000002 dyz : -0.000129 dx2y2 : -0.000026 dxy : 0.000005 33 C s : 0.000741 s : 0.000741 pz : 0.000055 p : -0.000229 px : 0.000130 py : -0.000414 dz2 : -0.000093 d : -0.000235 dxz : -0.000002 dyz : -0.000137 dx2y2 : 0.000003 dxy : -0.000006 34 H s : -0.000103 s : -0.000103 35 H s : -0.002742 s : -0.002742 36 H s : -0.002166 s : -0.002166 37 H s : 0.000001 s : 0.000001 38 C s : 0.000899 s : 0.000899 pz : 0.001791 p : 0.002474 px : -0.000203 py : 0.000885 dz2 : -0.000028 d : -0.000255 dxz : -0.000031 dyz : -0.000001 dx2y2 : -0.000045 dxy : -0.000150 39 C s : 0.000330 s : 0.000330 pz : 0.001706 p : 0.002263 px : 0.000647 py : -0.000090 dz2 : -0.000023 d : -0.000258 dxz : -0.000005 dyz : -0.000026 dx2y2 : -0.000086 dxy : -0.000119 40 H s : 0.000001 s : 0.000001 41 H s : -0.002399 s : -0.002399 42 H s : -0.003854 s : -0.003854 43 H s : -0.000094 s : -0.000094 44 H s : -0.000193 s : -0.000193 45 H s : -0.003873 s : -0.003873 46 C s : 0.000883 s : 0.000883 pz : 0.000860 p : 0.002322 px : -0.000238 py : 0.001699 dz2 : -0.000056 d : -0.000319 dxz : -0.000021 dyz : -0.000024 dx2y2 : -0.000187 dxy : -0.000030 47 H s : -0.004726 s : -0.004726 48 H s : -0.000052 s : -0.000052 49 H s : -0.000658 s : -0.000658 50 C s : 0.001097 s : 0.001097 pz : 0.001219 p : 0.002707 px : 0.001414 py : 0.000073 dz2 : -0.000057 d : -0.000309 dxz : -0.000024 dyz : -0.000015 dx2y2 : -0.000207 dxy : -0.000007 51 H s : 0.000009 s : 0.000009 52 H s : -0.004833 s : -0.004833 53 H s : -0.000703 s : -0.000703 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.692105 1.843098 1 O : -0.042592 0.332526 2 H : 0.206537 0.013153 3 N : -0.594950 -0.046040 4 N : -0.592238 -0.041527 5 N : -0.460133 -0.012940 6 N : -0.458673 -0.013606 7 N : -0.580685 -0.042373 8 C : 0.255350 -0.000248 9 C : -0.068935 -0.000514 10 C : -0.030576 -0.000142 11 C : -0.061986 -0.001164 12 C : 0.291880 -0.002618 13 H : 0.191344 -0.000945 14 H : 0.173717 0.000280 15 H : 0.170507 -0.000153 16 H : 0.175805 -0.000459 17 C : 0.254883 -0.001221 18 C : -0.069734 -0.000312 19 C : -0.030559 -0.001157 20 C : -0.062020 -0.000671 21 C : 0.292004 -0.003008 22 H : 0.170300 -0.000127 23 H : 0.175879 -0.000464 24 H : 0.190139 -0.000897 25 H : 0.173680 0.000226 26 C : 0.206051 0.003526 27 H : 0.196352 -0.001283 28 C : 0.086143 0.001542 29 C : 0.074254 -0.000232 30 H : 0.185846 -0.002657 31 H : 0.180914 -0.000073 32 C : 0.086655 0.002122 33 C : 0.074471 -0.001155 34 H : 0.181002 -0.000092 35 H : 0.185185 -0.002158 36 H : 0.184214 -0.001627 37 H : 0.168853 0.000003 38 C : 0.080891 0.000230 39 C : 0.078802 0.000382 40 H : 0.169082 0.000008 41 H : 0.184715 -0.001831 42 H : 0.178118 -0.002987 43 H : 0.178905 -0.000134 44 H : 0.180264 -0.000162 45 H : 0.177189 -0.003014 46 C : -0.018566 0.000103 47 H : 0.172239 -0.003683 48 H : 0.169536 -0.000181 49 H : 0.170680 -0.000826 50 C : -0.020256 0.000093 51 H : 0.168100 -0.000119 52 H : 0.170591 -0.003713 53 H : 0.172934 -0.000778 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.267768 s : 6.267768 pz : 4.360744 p : 13.067238 px : 4.351776 py : 4.354718 dz2 : 1.274161 d : 7.315632 dxz : 1.312810 dyz : 1.430663 dx2y2 : 1.233635 dxy : 2.064363 f0 : 0.016065 f : 0.041187 f+1 : 0.006219 f-1 : 0.006788 f+2 : 0.001450 f-2 : 0.000187 f+3 : 0.005686 f-3 : 0.004792 g0 : 0.000117 g : 0.000281 g+1 : 0.000045 g-1 : 0.000047 g+2 : 0.000013 g-2 : 0.000013 g+3 : 0.000006 g-3 : 0.000005 g+4 : 0.000020 g-4 : 0.000015 1 O s : 3.438556 s : 3.438556 pz : 1.422076 p : 4.560521 px : 1.525240 py : 1.613206 dz2 : 0.012691 d : 0.040383 dxz : 0.015020 dyz : 0.007267 dx2y2 : 0.003889 dxy : 0.001515 f0 : 0.000888 f : 0.003132 f+1 : 0.000882 f-1 : 0.000541 f+2 : 0.000568 f-2 : 0.000126 f+3 : 0.000106 f-3 : 0.000021 2 H s : 0.630228 s : 0.630228 pz : 0.057840 p : 0.163235 px : 0.067201 py : 0.038194 3 N s : 3.198012 s : 3.198012 pz : 1.323163 p : 4.060742 px : 1.405312 py : 1.332268 dz2 : 0.077969 d : 0.314656 dxz : 0.046564 dyz : 0.077635 dx2y2 : 0.055593 dxy : 0.056895 f0 : 0.002818 f : 0.021540 f+1 : 0.002796 f-1 : 0.004814 f+2 : 0.002469 f-2 : 0.003383 f+3 : 0.002171 f-3 : 0.003089 4 N s : 3.196017 s : 3.196017 pz : 1.320418 p : 4.058985 px : 1.334120 py : 1.404447 dz2 : 0.079083 d : 0.315589 dxz : 0.077680 dyz : 0.047078 dx2y2 : 0.056252 dxy : 0.055497 f0 : 0.002883 f : 0.021647 f+1 : 0.004796 f-1 : 0.002872 f+2 : 0.002584 f-2 : 0.003263 f+3 : 0.002844 f-3 : 0.002405 5 N s : 3.176163 s : 3.176163 pz : 1.309283 p : 3.978953 px : 1.368050 py : 1.301619 dz2 : 0.080131 d : 0.280206 dxz : 0.072456 dyz : 0.054649 dx2y2 : 0.035873 dxy : 0.037098 f0 : 0.004335 f : 0.024812 f+1 : 0.005578 f-1 : 0.003876 f+2 : 0.003727 f-2 : 0.003821 f+3 : 0.001773 f-3 : 0.001702 6 N s : 3.175779 s : 3.175779 pz : 1.308223 p : 3.976849 px : 1.301487 py : 1.367139 dz2 : 0.081947 d : 0.281186 dxz : 0.055227 dyz : 0.075433 dx2y2 : 0.033798 dxy : 0.034781 f0 : 0.004708 f : 0.024860 f+1 : 0.003532 f-1 : 0.005777 f+2 : 0.003829 f-2 : 0.003907 f+3 : 0.001486 f-3 : 0.001620 7 N s : 3.186995 s : 3.186995 pz : 1.425631 p : 4.053369 px : 1.311657 py : 1.316081 dz2 : 0.052029 d : 0.318931 dxz : 0.047370 dyz : 0.048867 dx2y2 : 0.080517 dxy : 0.090148 f0 : 0.001659 f : 0.021389 f+1 : 0.002678 f-1 : 0.002788 f+2 : 0.002871 f-2 : 0.002945 f+3 : 0.004604 f-3 : 0.003845 8 C s : 2.797027 s : 2.797027 pz : 0.978546 p : 2.823952 px : 0.982344 py : 0.863062 dz2 : 0.029497 d : 0.123672 dxz : 0.039508 dyz : 0.010357 dx2y2 : 0.023164 dxy : 0.021146 9 C s : 2.896688 s : 2.896688 pz : 1.068565 p : 3.084844 px : 1.060563 py : 0.955716 dz2 : 0.020466 d : 0.087404 dxz : 0.032467 dyz : 0.009631 dx2y2 : 0.014346 dxy : 0.010493 10 C s : 2.903730 s : 2.903730 pz : 1.055142 p : 3.036340 px : 1.087114 py : 0.894083 dz2 : 0.025223 d : 0.090507 dxz : 0.029163 dyz : 0.013249 dx2y2 : 0.014722 dxy : 0.008150 11 C s : 2.894070 s : 2.894070 pz : 1.067263 p : 3.079775 px : 1.047938 py : 0.964573 dz2 : 0.021834 d : 0.088141 dxz : 0.026274 dyz : 0.008438 dx2y2 : 0.018349 dxy : 0.013245 12 C s : 2.746717 s : 2.746717 pz : 0.913744 p : 2.817946 px : 1.014301 py : 0.889900 dz2 : 0.034748 d : 0.143457 dxz : 0.046722 dyz : 0.018834 dx2y2 : 0.019594 dxy : 0.023560 13 H s : 0.808656 s : 0.808656 14 H s : 0.826283 s : 0.826283 15 H s : 0.829493 s : 0.829493 16 H s : 0.824195 s : 0.824195 17 C s : 2.796773 s : 2.796773 pz : 0.975931 p : 2.824516 px : 0.867445 py : 0.981140 dz2 : 0.030438 d : 0.123829 dxz : 0.010578 dyz : 0.040376 dx2y2 : 0.022514 dxy : 0.019923 18 C s : 2.896705 s : 2.896705 pz : 1.072930 p : 3.085614 px : 0.953224 py : 1.059460 dz2 : 0.021329 d : 0.087416 dxz : 0.009199 dyz : 0.032575 dx2y2 : 0.013975 dxy : 0.010339 19 C s : 2.903546 s : 2.903546 pz : 1.060221 p : 3.036446 px : 0.890581 py : 1.085645 dz2 : 0.026445 d : 0.090566 dxz : 0.012984 dyz : 0.029497 dx2y2 : 0.013634 dxy : 0.008007 20 C s : 2.894127 s : 2.894127 pz : 1.071482 p : 3.079763 px : 0.960375 py : 1.047905 dz2 : 0.022842 d : 0.088130 dxz : 0.008015 dyz : 0.026596 dx2y2 : 0.017722 dxy : 0.012955 21 C s : 2.746877 s : 2.746877 pz : 0.913251 p : 2.817893 px : 0.892145 py : 1.012497 dz2 : 0.034761 d : 0.143225 dxz : 0.018406 dyz : 0.047860 dx2y2 : 0.019927 dxy : 0.022271 22 H s : 0.829700 s : 0.829700 23 H s : 0.824121 s : 0.824121 24 H s : 0.809861 s : 0.809861 25 H s : 0.826320 s : 0.826320 26 C s : 2.792529 s : 2.792529 pz : 1.066933 p : 2.878066 px : 0.895290 py : 0.915842 dz2 : 0.026438 d : 0.123355 dxz : 0.019709 dyz : 0.020802 dx2y2 : 0.022316 dxy : 0.034090 27 H s : 0.803648 s : 0.803648 28 C s : 2.829721 s : 2.829721 pz : 1.059885 p : 2.976842 px : 0.843125 py : 1.073832 dz2 : 0.026311 d : 0.107295 dxz : 0.023585 dyz : 0.006922 dx2y2 : 0.033063 dxy : 0.017414 29 C s : 2.838332 s : 2.838332 pz : 0.816173 p : 2.982236 px : 1.053998 py : 1.112065 dz2 : 0.032804 d : 0.105178 dxz : 0.023745 dyz : 0.014596 dx2y2 : 0.017782 dxy : 0.016252 30 H s : 0.814154 s : 0.814154 31 H s : 0.819086 s : 0.819086 32 C s : 2.830727 s : 2.830727 pz : 1.053526 p : 2.976036 px : 1.089915 py : 0.832595 dz2 : 0.025759 d : 0.106582 dxz : 0.007930 dyz : 0.023308 dx2y2 : 0.033934 dxy : 0.015652 33 C s : 2.837166 s : 2.837166 pz : 0.817529 p : 2.983151 px : 1.104970 py : 1.060652 dz2 : 0.032878 d : 0.105212 dxz : 0.015385 dyz : 0.023179 dx2y2 : 0.021058 dxy : 0.012712 34 H s : 0.818998 s : 0.818998 35 H s : 0.814815 s : 0.814815 36 H s : 0.815786 s : 0.815786 37 H s : 0.831147 s : 0.831147 38 C s : 2.836252 s : 2.836252 pz : 1.039427 p : 2.979035 px : 0.890067 py : 1.049541 dz2 : 0.022760 d : 0.103822 dxz : 0.021287 dyz : 0.012036 dx2y2 : 0.018837 dxy : 0.028902 39 C s : 2.837058 s : 2.837058 pz : 1.043574 p : 2.980443 px : 1.045449 py : 0.891420 dz2 : 0.022947 d : 0.103696 dxz : 0.012399 dyz : 0.020237 dx2y2 : 0.021003 dxy : 0.027111 40 H s : 0.830918 s : 0.830918 41 H s : 0.815285 s : 0.815285 42 H s : 0.821882 s : 0.821882 43 H s : 0.821095 s : 0.821095 44 H s : 0.819736 s : 0.819736 45 H s : 0.822811 s : 0.822811 46 C s : 2.878133 s : 2.878133 pz : 1.066771 p : 3.050089 px : 1.055849 py : 0.927469 dz2 : 0.019597 d : 0.090345 dxz : 0.008417 dyz : 0.021888 dx2y2 : 0.026849 dxy : 0.013594 47 H s : 0.827761 s : 0.827761 48 H s : 0.830464 s : 0.830464 49 H s : 0.829320 s : 0.829320 50 C s : 2.878488 s : 2.878488 pz : 1.075147 p : 3.051417 px : 0.948065 py : 1.028205 dz2 : 0.019845 d : 0.090351 dxz : 0.021532 dyz : 0.007974 dx2y2 : 0.025281 dxy : 0.015719 51 H s : 0.831900 s : 0.831900 52 H s : 0.829409 s : 0.829409 53 H s : 0.827066 s : 0.827066 SPIN 0 Fes : 0.006298 s : 0.006298 pz : 0.005422 p : 0.013743 px : 0.005351 py : 0.002971 dz2 : 0.112137 d : 1.821603 dxz : 0.823191 dyz : 0.718083 dx2y2 : 0.150387 dxy : 0.017806 f0 : -0.000055 f : 0.001448 f+1 : 0.000401 f-1 : 0.000926 f+2 : -0.000032 f-2 : 0.000005 f+3 : 0.000104 f-3 : 0.000100 g0 : -0.000008 g : 0.000004 g+1 : 0.000002 g-1 : 0.000003 g+2 : -0.000005 g-2 : 0.000010 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.011159 s : 0.011159 pz : 0.007005 p : 0.310031 px : 0.081608 py : 0.221418 dz2 : 0.000845 d : 0.010835 dxz : 0.006510 dyz : 0.003514 dx2y2 : 0.000046 dxy : -0.000080 f0 : 0.000091 f : 0.000501 f+1 : 0.000148 f-1 : 0.000253 f+2 : 0.000019 f-2 : -0.000004 f+3 : -0.000006 f-3 : -0.000001 2 H s : 0.004583 s : 0.004583 pz : 0.001016 p : 0.008570 px : 0.001116 py : 0.006438 3 N s : -0.003339 s : -0.003339 pz : -0.001490 p : -0.046231 px : -0.042536 py : -0.002205 dz2 : 0.000663 d : 0.003306 dxz : 0.002051 dyz : 0.000087 dx2y2 : 0.001249 dxy : -0.000744 f0 : 0.000038 f : 0.000224 f+1 : 0.000005 f-1 : -0.000000 f+2 : 0.000136 f-2 : 0.000008 f+3 : 0.000061 f-3 : -0.000023 4 N s : -0.002538 s : -0.002538 pz : -0.001842 p : -0.041684 px : -0.003385 py : -0.036457 dz2 : 0.000656 d : 0.002490 dxz : 0.000078 dyz : 0.001329 dx2y2 : 0.001030 dxy : -0.000602 f0 : 0.000029 f : 0.000205 f+1 : -0.000002 f-1 : 0.000005 f+2 : 0.000116 f-2 : 0.000013 f+3 : -0.000005 f-3 : 0.000049 5 N s : -0.001338 s : -0.001338 pz : -0.002100 p : -0.015553 px : -0.013828 py : 0.000375 dz2 : 0.000527 d : 0.003745 dxz : 0.003025 dyz : -0.000159 dx2y2 : 0.001534 dxy : -0.001182 f0 : 0.000048 f : 0.000206 f+1 : 0.000102 f-1 : -0.000006 f+2 : 0.000029 f-2 : -0.000003 f+3 : 0.000044 f-3 : -0.000009 6 N s : -0.000944 s : -0.000944 pz : -0.001669 p : -0.015497 px : 0.000151 py : -0.013979 dz2 : 0.000318 d : 0.002691 dxz : -0.000148 dyz : 0.002288 dx2y2 : 0.001228 dxy : -0.000995 f0 : 0.000043 f : 0.000144 f+1 : -0.000009 f-1 : 0.000052 f+2 : 0.000023 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000030 7 N s : -0.003914 s : -0.003914 pz : -0.045365 p : -0.047168 px : -0.000705 py : -0.001099 dz2 : 0.001590 d : 0.008114 dxz : 0.003031 dyz : 0.002985 dx2y2 : 0.000143 dxy : 0.000365 f0 : 0.000047 f : 0.000596 f+1 : 0.000276 f-1 : 0.000246 f+2 : 0.000020 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000000 8 C s : -0.000075 s : -0.000075 pz : 0.000477 p : 0.000337 px : -0.000232 py : 0.000092 dz2 : -0.000320 d : -0.000509 dxz : -0.000022 dyz : -0.000051 dx2y2 : -0.000134 dxy : 0.000017 9 C s : -0.000066 s : -0.000066 pz : -0.000052 p : -0.000529 px : -0.000946 py : 0.000469 dz2 : -0.000001 d : 0.000081 dxz : 0.000038 dyz : -0.000012 dx2y2 : 0.000026 dxy : 0.000028 10 C s : 0.000023 s : 0.000023 pz : 0.000214 p : -0.000125 px : 0.000079 py : -0.000419 dz2 : -0.000011 d : -0.000040 dxz : -0.000009 dyz : -0.000009 dx2y2 : -0.000011 dxy : -0.000001 11 C s : -0.000114 s : -0.000114 pz : -0.000020 p : -0.000954 px : -0.001171 py : 0.000238 dz2 : -0.000040 d : -0.000096 dxz : -0.000019 dyz : -0.000010 dx2y2 : -0.000014 dxy : -0.000013 12 C s : -0.000092 s : -0.000092 pz : -0.001424 p : -0.002125 px : -0.000442 py : -0.000259 dz2 : -0.000067 d : -0.000400 dxz : -0.000311 dyz : -0.000004 dx2y2 : -0.000063 dxy : 0.000045 13 H s : -0.000945 s : -0.000945 14 H s : 0.000280 s : 0.000280 15 H s : -0.000153 s : -0.000153 16 H s : -0.000459 s : -0.000459 17 C s : -0.000222 s : -0.000222 pz : 0.000960 p : -0.000435 px : -0.000905 py : -0.000491 dz2 : -0.000347 d : -0.000563 dxz : -0.000040 dyz : -0.000034 dx2y2 : -0.000165 dxy : 0.000022 18 C s : -0.000120 s : -0.000120 pz : 0.000038 p : -0.000262 px : 0.000871 py : -0.001171 dz2 : 0.000000 d : 0.000070 dxz : -0.000002 dyz : 0.000047 dx2y2 : 0.000027 dxy : -0.000002 19 C s : -0.000003 s : -0.000003 pz : 0.000117 p : -0.001128 px : -0.001229 py : -0.000016 dz2 : -0.000013 d : -0.000026 dxz : 0.000006 dyz : -0.000015 dx2y2 : -0.000004 dxy : 0.000000 20 C s : -0.000086 s : -0.000086 pz : 0.000056 p : -0.000464 px : 0.000458 py : -0.000978 dz2 : -0.000039 d : -0.000121 dxz : -0.000014 dyz : -0.000019 dx2y2 : -0.000010 dxy : -0.000039 21 C s : -0.000140 s : -0.000140 pz : -0.001365 p : -0.002510 px : -0.000853 py : -0.000292 dz2 : -0.000096 d : -0.000359 dxz : 0.000020 dyz : -0.000268 dx2y2 : -0.000049 dxy : 0.000034 22 H s : -0.000127 s : -0.000127 23 H s : -0.000464 s : -0.000464 24 H s : -0.000897 s : -0.000897 25 H s : 0.000226 s : 0.000226 26 C s : 0.000295 s : 0.000295 pz : 0.000495 p : 0.003870 px : 0.001995 py : 0.001381 dz2 : -0.000058 d : -0.000640 dxz : -0.000255 dyz : -0.000201 dx2y2 : 0.000034 dxy : -0.000160 27 H s : -0.001283 s : -0.001283 28 C s : 0.000038 s : 0.000038 pz : -0.000250 p : 0.002315 px : 0.002311 py : 0.000253 dz2 : -0.000288 d : -0.000811 dxz : -0.000420 dyz : -0.000006 dx2y2 : -0.000086 dxy : -0.000010 29 C s : -0.000055 s : -0.000055 pz : 0.000925 p : 0.000436 px : -0.000520 py : 0.000031 dz2 : -0.000201 d : -0.000613 dxz : -0.000384 dyz : -0.000005 dx2y2 : 0.000005 dxy : -0.000028 30 H s : -0.002657 s : -0.002657 31 H s : -0.000073 s : -0.000073 32 C s : 0.000020 s : 0.000020 pz : -0.000193 p : 0.002809 px : 0.000108 py : 0.002894 dz2 : -0.000267 d : -0.000708 dxz : -0.000009 dyz : -0.000348 dx2y2 : -0.000087 dxy : 0.000004 33 C s : -0.000058 s : -0.000058 pz : -0.000096 p : -0.000538 px : 0.000094 py : -0.000536 dz2 : -0.000158 d : -0.000559 dxz : -0.000014 dyz : -0.000378 dx2y2 : 0.000007 dxy : -0.000015 34 H s : -0.000092 s : -0.000092 35 H s : -0.002158 s : -0.002158 36 H s : -0.001627 s : -0.001627 37 H s : 0.000003 s : 0.000003 38 C s : -0.000004 s : -0.000004 pz : 0.001353 p : 0.000873 px : -0.000682 py : 0.000201 dz2 : -0.000060 d : -0.000639 dxz : -0.000081 dyz : -0.000001 dx2y2 : -0.000103 dxy : -0.000394 39 C s : 0.000040 s : 0.000040 pz : 0.001236 p : 0.001022 px : 0.000145 py : -0.000359 dz2 : -0.000051 d : -0.000681 dxz : -0.000015 dyz : -0.000076 dx2y2 : -0.000202 dxy : -0.000337 40 H s : 0.000008 s : 0.000008 41 H s : -0.001831 s : -0.001831 42 H s : -0.002987 s : -0.002987 43 H s : -0.000134 s : -0.000134 44 H s : -0.000162 s : -0.000162 45 H s : -0.003014 s : -0.003014 46 C s : 0.000081 s : 0.000081 pz : 0.000655 p : 0.000829 px : -0.001114 py : 0.001287 dz2 : -0.000145 d : -0.000807 dxz : -0.000059 dyz : -0.000058 dx2y2 : -0.000435 dxy : -0.000111 47 H s : -0.003683 s : -0.003683 48 H s : -0.000181 s : -0.000181 49 H s : -0.000826 s : -0.000826 50 C s : -0.000013 s : -0.000013 pz : 0.001020 p : 0.000865 px : 0.001083 py : -0.001237 dz2 : -0.000142 d : -0.000759 dxz : -0.000058 dyz : -0.000035 dx2y2 : -0.000484 dxy : -0.000041 51 H s : -0.000119 s : -0.000119 52 H s : -0.003713 s : -0.003713 53 H s : -0.000778 s : -0.000778 ***************************** * 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 26.1266 26.0000 -0.1266 6.9935 5.6695 1.3240 1 O 8.4242 8.0000 -0.4242 2.3381 2.2675 0.0705 2 H 0.6075 1.0000 0.3925 0.8691 0.8691 0.0001 3 N 7.8325 7.0000 -0.8325 3.7257 3.7226 0.0031 4 N 7.8100 7.0000 -0.8100 3.7363 3.7339 0.0025 5 N 7.1858 7.0000 -0.1858 3.2136 3.2130 0.0006 6 N 7.1609 7.0000 -0.1609 3.1907 3.1901 0.0006 7 N 7.8710 7.0000 -0.8710 3.6857 3.6821 0.0036 8 C 5.9565 6.0000 0.0435 3.8557 3.8557 0.0000 9 C 6.0202 6.0000 -0.0202 3.6827 3.6827 0.0000 10 C 6.0109 6.0000 -0.0109 3.7182 3.7182 0.0000 11 C 6.1151 6.0000 -0.1151 3.7738 3.7738 0.0000 12 C 5.8134 6.0000 0.1866 3.9434 3.9434 0.0000 13 H 0.8313 1.0000 0.1687 0.9432 0.9432 0.0000 14 H 0.8506 1.0000 0.1494 0.9488 0.9488 0.0000 15 H 0.8496 1.0000 0.1504 0.9460 0.9460 0.0000 16 H 0.8684 1.0000 0.1316 0.9615 0.9615 0.0000 17 C 5.9608 6.0000 0.0392 3.8619 3.8619 0.0000 18 C 6.0230 6.0000 -0.0230 3.6841 3.6841 0.0000 19 C 6.0098 6.0000 -0.0098 3.7181 3.7181 0.0000 20 C 6.1147 6.0000 -0.1147 3.7723 3.7723 0.0000 21 C 5.8117 6.0000 0.1883 3.9454 3.9454 0.0000 22 H 0.8504 1.0000 0.1496 0.9461 0.9461 0.0000 23 H 0.8681 1.0000 0.1319 0.9614 0.9614 0.0000 24 H 0.8310 1.0000 0.1690 0.9409 0.9409 0.0000 25 H 0.8496 1.0000 0.1504 0.9487 0.9487 0.0000 26 C 5.6032 6.0000 0.3968 3.4506 3.4505 0.0000 27 H 0.8563 1.0000 0.1437 0.9716 0.9716 0.0000 28 C 5.8133 6.0000 0.1867 4.0493 4.0493 0.0000 29 C 5.8612 6.0000 0.1388 4.0991 4.0991 0.0000 30 H 0.8255 1.0000 0.1745 0.9451 0.9451 0.0000 31 H 0.8206 1.0000 0.1794 0.9533 0.9533 0.0000 32 C 5.8195 6.0000 0.1805 4.0507 4.0507 0.0000 33 C 5.8614 6.0000 0.1386 4.1014 4.1014 0.0000 34 H 0.8216 1.0000 0.1784 0.9540 0.9540 0.0000 35 H 0.8268 1.0000 0.1732 0.9453 0.9452 0.0000 36 H 0.8317 1.0000 0.1683 0.9550 0.9550 0.0000 37 H 0.8277 1.0000 0.1723 0.9628 0.9628 0.0000 38 C 5.8582 6.0000 0.1418 4.0095 4.0095 0.0000 39 C 5.8930 6.0000 0.1070 4.0203 4.0203 0.0000 40 H 0.8277 1.0000 0.1723 0.9634 0.9634 -0.0000 41 H 0.8290 1.0000 0.1710 0.9544 0.9544 0.0000 42 H 0.8276 1.0000 0.1724 0.9450 0.9450 0.0000 43 H 0.8283 1.0000 0.1717 0.9491 0.9491 0.0000 44 H 0.8334 1.0000 0.1666 0.9520 0.9520 0.0000 45 H 0.8307 1.0000 0.1693 0.9450 0.9450 0.0000 46 C 5.9716 6.0000 0.0284 3.8692 3.8691 0.0000 47 H 0.8192 1.0000 0.1808 0.9418 0.9418 0.0000 48 H 0.8041 1.0000 0.1959 0.9360 0.9360 0.0000 49 H 0.8201 1.0000 0.1799 0.9559 0.9559 0.0000 50 C 5.9886 6.0000 0.0114 3.8884 3.8884 0.0000 51 H 0.8052 1.0000 0.1948 0.9339 0.9339 0.0000 52 H 0.8221 1.0000 0.1779 0.9420 0.9420 0.0000 53 H 0.8189 1.0000 0.1811 0.9540 0.9540 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.3936 B( 0-Fe, 3-N ) : 0.4996 B( 0-Fe, 4-N ) : 0.5122 B( 0-Fe, 5-N ) : 0.6141 B( 0-Fe, 6-N ) : 0.6214 B( 0-Fe, 7-N ) : 0.5955 B( 0-Fe, 28-C ) : 0.1082 B( 0-Fe, 32-C ) : 0.1076 B( 0-Fe, 46-C ) : 0.1079 B( 1-O , 2-H ) : 0.8031 B( 3-N , 29-C ) : 0.9367 B( 3-N , 39-C ) : 1.0102 B( 3-N , 46-C ) : 1.0446 B( 4-N , 33-C ) : 0.9374 B( 4-N , 38-C ) : 1.0157 B( 4-N , 50-C ) : 1.0441 B( 5-N , 8-C ) : 1.3544 B( 5-N , 12-C ) : 1.2477 B( 6-N , 17-C ) : 1.3408 B( 6-N , 21-C ) : 1.2455 B( 7-N , 26-C ) : 0.8894 B( 7-N , 28-C ) : 0.9524 B( 7-N , 32-C ) : 0.9559 B( 8-C , 9-C ) : 1.3037 B( 8-C , 13-H ) : 0.9453 B( 9-C , 10-C ) : 1.3409 B( 9-C , 14-H ) : 0.9595 B( 10-C , 11-C ) : 1.2910 B( 10-C , 15-H ) : 0.9619 B( 11-C , 12-C ) : 1.4196 B( 11-C , 16-H ) : 0.9663 B( 12-C , 26-C ) : 0.9467 B( 17-C , 18-C ) : 1.3052 B( 17-C , 24-H ) : 0.9448 B( 18-C , 19-C ) : 1.3419 B( 18-C , 25-H ) : 0.9603 B( 19-C , 20-C ) : 1.2905 B( 19-C , 22-H ) : 0.9616 B( 20-C , 21-C ) : 1.4206 B( 20-C , 23-H ) : 0.9670 B( 21-C , 26-C ) : 0.9497 B( 26-C , 27-H ) : 0.8414 B( 28-C , 29-C ) : 1.2783 B( 28-C , 30-H ) : 0.8451 B( 28-C , 31-H ) : 0.8003 B( 29-C , 40-H ) : 0.8322 B( 29-C , 41-H ) : 0.8396 B( 32-C , 33-C ) : 1.2754 B( 32-C , 34-H ) : 0.8011 B( 32-C , 35-H ) : 0.8470 B( 33-C , 36-H ) : 0.8412 B( 33-C , 37-H ) : 0.8332 B( 38-C , 39-C ) : 1.1888 B( 38-C , 44-H ) : 0.8571 B( 38-C , 45-H ) : 0.8489 B( 39-C , 42-H ) : 0.8461 B( 39-C , 43-H ) : 0.8583 B( 46-C , 47-H ) : 0.8782 B( 46-C , 48-H ) : 0.8765 B( 46-C , 49-H ) : 0.8791 B( 50-C , 51-H ) : 0.8787 B( 50-C , 52-H ) : 0.8797 B( 50-C , 53-H ) : 0.8883 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 40 sec Total time .... 40.263 sec Sum of individual times .... 38.532 sec ( 95.7%) Fock matrix formation .... 34.960 sec ( 86.8%) Split-RI-J .... 2.906 sec ( 8.3% of F) Chain of spheres X .... 27.794 sec ( 79.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.651 sec ( 7.6% of F) Basis function eval. .... 0.242 sec ( 9.1% of XC) Density eval. .... 0.531 sec ( 20.0% of XC) XC-Functional eval. .... 0.022 sec ( 0.8% of XC) XC-Potential eval. .... 0.818 sec ( 30.8% of XC) Diagonalization .... 0.166 sec ( 0.4%) Density matrix formation .... 0.046 sec ( 0.1%) Population analysis .... 0.197 sec ( 0.5%) Initial guess .... 0.280 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.186 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.162 sec ( 0.4%) Grid generation .... 2.721 sec ( 6.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2350.299203858808 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 023_Freq_OH+.gbw Electron density file ... 023_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.659616, -0.557038 -0.926224) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -9.24311 -8.18519 2.08046 Nuclear contribution : 10.92587 9.23836 -2.94864 ----------------------------------------- Total Dipole Moment : 1.68275 1.05317 -0.86818 ----------------------------------------- Magnitude (a.u.) : 2.16669 Magnitude (Debye) : 5.50729 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.009813 0.008310 0.006261 Rotational constants in MHz : 294.180651 249.126094 187.694276 Dipole components along the rotational axes: x,y,z [a.u.] : 1.803203 0.311461 -1.160175 x,y,z [Debye]: 4.583378 0.791671 -2.948931 ************************************************************ * 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 ... 54 Basis set dimensions ... 576 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 ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 258.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.4 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 32.2 sec) Making the Q(x) pseudodensities ... done ( 1.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 160.2 sec) Exchange-correlation integral derivatives ... done ( 206.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 225.6 sec) XC Response fock operator R(S(x)) ... done ( 92.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.163594480912 CP-SCF ITERATION 2: 0.009370535229 CP-SCF ITERATION 3: 0.007830740307 CP-SCF ITERATION 4: 0.004808756600 CP-SCF ITERATION 5: 0.003956799761 CP-SCF ITERATION 6: 0.003314416491 CP-SCF ITERATION 7: 0.000809423529 CP-SCF ITERATION 8: 0.000258558392 CP-SCF ITERATION 9: 0.000058985756 CP-SCF ITERATION 10: 0.000028190101 CP-SCF ITERATION 11: 0.000018558110 CP-SCF ITERATION 12: 0.000007440074 CP-SCF ITERATION 13: 0.000001834660 CP-SCF ITERATION 14: 0.000000828635 CP-SCF ITERATION 15: 0.000000189670 CP-SCF ITERATION 16: 0.000000058718 CP-SCF ITERATION 17: 0.000000013073 CP-SCF ITERATION 18: 0.000000009903 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.017359430172 CP-SCF ITERATION 2: 0.001477200900 CP-SCF ITERATION 3: 0.000179592696 CP-SCF ITERATION 4: 0.000100678691 CP-SCF ITERATION 5: 0.000120360733 CP-SCF ITERATION 6: 0.000058495141 CP-SCF ITERATION 7: 0.000045140090 CP-SCF ITERATION 8: 0.000012960292 CP-SCF ITERATION 9: 0.000002828975 CP-SCF ITERATION 10: 0.000001196011 CP-SCF ITERATION 11: 0.000000703039 CP-SCF ITERATION 12: 0.000000391375 CP-SCF ITERATION 13: 0.000000110506 CP-SCF ITERATION 14: 0.000000042416 CP-SCF ITERATION 15: 0.000000010773 CP-SCF ITERATION 16: 0.000000009923 ... done ( 3863.7 sec) Forming perturbed density Hessian contributions ... done ( 4.4 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 ( 3.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 676.9 sec) Exchange-correlation Hessian ... done ( 80.8 sec) Dipol derivatives ... done ( 10.7 sec) Total SCF Hessian time: 0 days 1 hours 34 min 23 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2420.9 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: -201.64 cm**-1 ***imaginary mode*** 7: -55.79 cm**-1 ***imaginary mode*** 8: 58.28 cm**-1 9: 70.77 cm**-1 10: 90.76 cm**-1 11: 129.49 cm**-1 12: 134.48 cm**-1 13: 151.97 cm**-1 14: 165.63 cm**-1 15: 186.66 cm**-1 16: 194.06 cm**-1 17: 212.39 cm**-1 18: 233.04 cm**-1 19: 250.61 cm**-1 20: 260.41 cm**-1 21: 266.46 cm**-1 22: 290.52 cm**-1 23: 298.27 cm**-1 24: 317.69 cm**-1 25: 333.64 cm**-1 26: 338.05 cm**-1 27: 339.19 cm**-1 28: 349.23 cm**-1 29: 360.49 cm**-1 30: 368.31 cm**-1 31: 372.83 cm**-1 32: 395.99 cm**-1 33: 425.94 cm**-1 34: 431.89 cm**-1 35: 439.18 cm**-1 36: 454.35 cm**-1 37: 459.90 cm**-1 38: 485.69 cm**-1 39: 491.79 cm**-1 40: 508.40 cm**-1 41: 524.64 cm**-1 42: 551.08 cm**-1 43: 565.82 cm**-1 44: 575.42 cm**-1 45: 637.28 cm**-1 46: 640.36 cm**-1 47: 653.33 cm**-1 48: 656.46 cm**-1 49: 660.77 cm**-1 50: 694.62 cm**-1 51: 749.31 cm**-1 52: 757.97 cm**-1 53: 760.32 cm**-1 54: 765.12 cm**-1 55: 767.29 cm**-1 56: 790.72 cm**-1 57: 801.66 cm**-1 58: 817.26 cm**-1 59: 850.25 cm**-1 60: 872.50 cm**-1 61: 886.34 cm**-1 62: 906.45 cm**-1 63: 915.81 cm**-1 64: 921.46 cm**-1 65: 930.92 cm**-1 66: 981.83 cm**-1 67: 984.37 cm**-1 68: 989.59 cm**-1 69: 991.42 cm**-1 70: 994.99 cm**-1 71: 1013.49 cm**-1 72: 1020.27 cm**-1 73: 1033.84 cm**-1 74: 1036.71 cm**-1 75: 1039.69 cm**-1 76: 1040.44 cm**-1 77: 1041.41 cm**-1 78: 1068.08 cm**-1 79: 1070.32 cm**-1 80: 1071.41 cm**-1 81: 1073.56 cm**-1 82: 1088.64 cm**-1 83: 1109.73 cm**-1 84: 1113.90 cm**-1 85: 1119.91 cm**-1 86: 1140.86 cm**-1 87: 1142.12 cm**-1 88: 1144.39 cm**-1 89: 1149.74 cm**-1 90: 1156.52 cm**-1 91: 1158.12 cm**-1 92: 1187.93 cm**-1 93: 1206.01 cm**-1 94: 1212.44 cm**-1 95: 1223.25 cm**-1 96: 1264.83 cm**-1 97: 1268.61 cm**-1 98: 1275.22 cm**-1 99: 1285.77 cm**-1 100: 1288.46 cm**-1 101: 1292.23 cm**-1 102: 1298.18 cm**-1 103: 1304.97 cm**-1 104: 1309.99 cm**-1 105: 1329.69 cm**-1 106: 1344.89 cm**-1 107: 1367.32 cm**-1 108: 1373.69 cm**-1 109: 1377.98 cm**-1 110: 1381.34 cm**-1 111: 1398.70 cm**-1 112: 1400.48 cm**-1 113: 1417.65 cm**-1 114: 1419.30 cm**-1 115: 1424.48 cm**-1 116: 1431.98 cm**-1 117: 1439.26 cm**-1 118: 1440.71 cm**-1 119: 1441.92 cm**-1 120: 1452.45 cm**-1 121: 1455.12 cm**-1 122: 1457.01 cm**-1 123: 1461.37 cm**-1 124: 1462.83 cm**-1 125: 1471.50 cm**-1 126: 1473.43 cm**-1 127: 1485.78 cm**-1 128: 1498.46 cm**-1 129: 1510.73 cm**-1 130: 1632.38 cm**-1 131: 1635.38 cm**-1 132: 1665.44 cm**-1 133: 1670.72 cm**-1 134: 3047.61 cm**-1 135: 3048.97 cm**-1 136: 3077.51 cm**-1 137: 3080.93 cm**-1 138: 3082.01 cm**-1 139: 3084.83 cm**-1 140: 3094.05 cm**-1 141: 3097.04 cm**-1 142: 3133.09 cm**-1 143: 3138.59 cm**-1 144: 3143.35 cm**-1 145: 3147.93 cm**-1 146: 3148.52 cm**-1 147: 3149.20 cm**-1 148: 3157.06 cm**-1 149: 3180.00 cm**-1 150: 3191.83 cm**-1 151: 3195.16 cm**-1 152: 3199.83 cm**-1 153: 3212.01 cm**-1 154: 3212.56 cm**-1 155: 3227.44 cm**-1 156: 3228.19 cm**-1 157: 3231.65 cm**-1 158: 3233.25 cm**-1 159: 3244.98 cm**-1 160: 3246.67 cm**-1 161: 3764.33 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 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-0.000150 106 -0.000049 -0.000009 0.000032 -0.000018 0.000027 0.000620 107 0.000057 0.000050 -0.000615 0.000391 -0.000058 -0.000163 108 -0.000010 -0.000031 0.000140 -0.000078 0.000093 0.000063 109 -0.000043 0.000042 -0.000357 0.000235 -0.000077 0.000238 110 0.000005 0.000052 0.000092 -0.000084 -0.000119 -0.000207 111 -0.000081 -0.000076 0.000348 -0.000048 0.000119 0.000203 112 -0.000006 -0.000022 0.000015 0.000005 0.000032 -0.000000 113 0.000021 0.000045 -0.000064 0.000025 -0.000089 -0.000188 114 0.000000 0.000003 0.000018 -0.000024 -0.000005 -0.000116 115 -0.000003 -0.000002 -0.000013 0.000015 0.000015 0.000063 116 0.000011 0.000024 -0.000082 0.000079 -0.000055 -0.000016 117 0.000006 0.000012 -0.000000 -0.000011 -0.000024 -0.000053 118 -0.000009 -0.000007 -0.000004 0.000005 0.000015 -0.000066 119 0.000012 0.000038 -0.000029 0.000040 -0.000056 -0.000126 120 -0.000028 -0.000042 0.000028 -0.000023 0.000007 0.000005 121 -0.000209 -0.000326 0.000045 -0.000023 0.000174 0.000113 122 0.000043 0.000060 -0.000048 0.000052 -0.000037 -0.000129 123 0.000082 0.000281 -0.000053 0.000072 -0.000308 0.000162 124 -0.000052 -0.000147 0.000063 -0.000090 0.000138 0.000088 125 -0.000038 -0.000057 -0.000065 0.000085 0.000105 -0.000250 126 -0.000015 0.000009 -0.000101 0.000108 0.000021 0.000488 127 -0.000003 0.000013 -0.000010 0.000020 -0.000003 0.000076 128 0.000003 -0.000018 0.000091 -0.000098 0.000019 0.001227 129 -0.000044 -0.000116 0.000055 -0.000076 0.000190 0.000672 130 0.000017 0.000086 -0.000054 0.000055 -0.000115 0.000147 131 -0.000181 -0.000491 0.000323 -0.000350 0.000791 -0.003099 132 0.000016 0.000045 -0.000180 0.000159 -0.000079 0.000474 133 -0.000026 -0.000041 0.000224 -0.000210 0.000089 -0.000095 134 -0.000097 -0.000253 0.000974 -0.000946 0.000463 -0.001545 135 0.000014 0.000011 -0.000051 0.000028 -0.000030 0.000501 136 0.000021 0.000086 -0.000091 0.000071 -0.000163 0.000213 137 -0.000013 -0.000085 0.000072 -0.000065 0.000158 0.000337 138 -0.000313 -0.000754 0.000053 -0.000079 0.001440 0.000136 139 0.000118 0.000381 0.000013 -0.000010 -0.000491 0.000167 140 0.000867 0.002263 -0.000112 0.000170 -0.004017 -0.000086 141 0.001535 0.003636 -0.000237 0.000333 -0.006832 -0.000057 142 0.000382 0.000917 -0.000091 0.000117 -0.001756 -0.000519 143 0.000109 0.000300 0.000048 -0.000032 -0.000495 0.000397 144 -0.000887 -0.002435 0.000075 -0.000105 0.003863 -0.000307 145 -0.002746 -0.007761 0.000256 -0.000341 0.011550 -0.000203 146 -0.001814 -0.005170 0.000184 -0.000220 0.007440 0.000373 147 0.003334 0.008466 -0.000460 0.000639 -0.016035 -0.000453 148 0.001259 0.003268 -0.000161 0.000239 -0.006219 -0.000531 149 -0.008881 -0.022419 0.001178 -0.001698 0.042365 -0.001935 150 0.000012 -0.000013 -0.000362 0.000229 0.000044 0.000149 151 -0.000036 -0.000041 0.001168 -0.001224 0.000054 0.000117 152 0.000116 0.000102 -0.003397 0.003394 -0.000097 -0.000105 153 -0.000373 -0.000253 0.011185 -0.009687 0.000045 -0.000044 154 -0.000077 -0.000055 0.002527 -0.002395 -0.000001 -0.000139 155 -0.000241 -0.000190 0.007228 -0.005996 0.000048 0.000084 156 0.000073 0.000105 -0.002144 0.002292 -0.000153 -0.000517 157 0.000184 0.000167 -0.005764 0.006052 -0.000210 0.000150 158 0.000008 -0.000047 -0.000331 0.000310 0.000079 0.000220 159 0.000212 0.000210 -0.006519 0.006876 -0.000188 -0.000240 160 0.000379 0.000385 -0.011652 0.012291 -0.000332 -0.000465 161 -0.001117 -0.001094 0.034376 -0.036159 0.000960 0.000762 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 58.28 0.447813 ( -0.262681 -0.192470 0.584608) 9: 70.77 2.038972 ( 0.889454 -1.115445 0.060210) 10: 90.76 0.251443 ( -0.449622 0.206197 0.082256) 11: 129.49 1.669652 ( 1.290229 -0.067825 -0.019029) 12: 134.48 3.938660 ( 1.003491 -1.677532 0.342859) 13: 151.97 2.925987 ( -1.117840 -0.647341 1.121325) 14: 165.63 0.220746 ( -0.039078 0.417462 -0.211999) 15: 186.66 3.190070 ( -0.576620 -0.907798 1.426002) 16: 194.06 1.730791 ( -0.164449 1.304901 0.031330) 17: 212.39 0.539553 ( -0.112249 -0.497546 -0.528584) 18: 233.04 0.405670 ( 0.527665 -0.029488 0.355486) 19: 250.61 0.521686 ( 0.135447 -0.615361 -0.353087) 20: 260.41 0.205623 ( 0.246429 -0.372704 -0.077383) 21: 266.46 7.873768 ( -1.901567 -1.875025 -0.861448) 22: 290.52 3.094349 ( -0.462774 -0.783958 -1.505191) 23: 298.27 1.008320 ( 0.374434 -0.616456 0.698643) 24: 317.69 0.673188 ( -0.678363 -0.341590 -0.310369) 25: 333.64 0.025627 ( 0.074165 0.129395 -0.058169) 26: 338.05 13.095495 ( -1.920690 -2.023597 -2.304669) 27: 339.19 0.996650 ( -0.093696 -0.947918 -0.298869) 28: 349.23 0.833697 ( -0.518253 0.740670 -0.128523) 29: 360.49 10.381151 ( -1.547819 2.572549 -1.169359) 30: 368.31 0.326153 ( -0.510702 0.243063 -0.079105) 31: 372.83 10.731643 ( -2.106248 -2.508800 0.035820) 32: 395.99 10.597649 ( -2.261935 -2.334015 -0.183499) 33: 425.94 0.593289 ( -0.630280 0.254578 -0.362252) 34: 431.89 4.391188 ( -1.500270 -1.380532 0.484259) 35: 439.18 6.479870 ( -1.627366 1.806722 -0.753197) 36: 454.35 2.511810 ( -1.173287 1.064347 0.048713) 37: 459.90 8.238968 ( -2.044359 -1.789689 0.925514) 38: 485.69 17.259939 ( -0.765134 -1.941395 -3.592421) 39: 491.79 0.595690 ( 0.521686 -0.495410 -0.279468) 40: 508.40 23.540854 ( -2.743917 -0.412396 3.980164) 41: 524.64 19.270605 ( 0.765403 -0.668647 -4.270559) 42: 551.08 22.998238 ( -3.273441 -3.144933 1.546679) 43: 565.82 198.790650 ( -5.131333 -2.598560 12.872745) 44: 575.42 89.323041 ( -5.690201 1.811555 7.325498) 45: 637.28 20.331235 ( -2.500424 3.751245 -0.085324) 46: 640.36 28.316694 ( 4.397174 2.821825 -1.009385) 47: 653.33 3.426758 ( -1.221501 1.347290 -0.345692) 48: 656.46 0.381940 ( -0.477408 0.256220 0.297274) 49: 660.77 2.949422 ( -1.159715 -1.192072 0.428307) 50: 694.62 10.113778 ( 1.578600 1.217149 -2.477973) 51: 749.31 67.920007 ( 1.698279 1.228561 7.970351) 52: 757.97 82.449529 ( 0.374343 1.125538 -9.002364) 53: 760.32 3.376819 ( -1.089440 -0.145578 1.472667) 54: 765.12 57.508935 ( 5.713109 -4.985045 -0.136567) 55: 767.29 50.649680 ( -4.180071 -5.182947 2.512716) 56: 790.72 6.056324 ( 1.288490 1.445512 -1.518754) 57: 801.66 21.040578 ( -3.070917 3.407159 0.036173) 58: 817.26 20.055428 ( 3.048082 2.143272 -2.484152) 59: 850.25 8.908587 ( -2.043239 -2.169618 0.162844) 60: 872.50 7.895311 ( -1.895109 2.074361 0.030004) 61: 886.34 3.297890 ( 0.269156 0.305480 -1.769782) 62: 906.45 0.194302 ( -0.439344 0.028213 0.021959) 63: 915.81 2.155577 ( 1.062085 0.851864 -0.549435) 64: 921.46 4.552831 ( -1.552465 1.363626 -0.532174) 65: 930.92 28.364345 ( 1.731501 1.662518 4.754186) 66: 981.83 6.490102 ( -2.277876 1.129681 -0.158765) 67: 984.37 12.973920 ( -2.196117 -2.842294 -0.268987) 68: 989.59 0.058463 ( -0.215384 0.045292 0.100105) 69: 991.42 2.576434 ( -1.445779 0.683200 -0.139272) 70: 994.99 1.927229 ( -0.006445 -1.370057 0.223899) 71: 1013.49 13.214982 ( 2.845611 2.249546 0.238801) 72: 1020.27 9.777784 ( 1.567098 -2.703496 0.114431) 73: 1033.84 12.298683 ( 2.514090 -2.432915 0.242821) 74: 1036.71 42.241861 ( 4.827157 4.298509 0.680613) 75: 1039.69 0.829725 ( 0.792926 -0.426882 0.136991) 76: 1040.44 8.275161 ( 1.965064 1.997466 0.651011) 77: 1041.41 2.375086 ( -1.195328 -0.966703 -0.108454) 78: 1068.08 1.995289 ( -0.498520 0.782960 1.064772) 79: 1070.32 1.983165 ( -0.605175 1.268549 0.087821) 80: 1071.41 2.595289 ( -1.013903 0.205305 -1.234965) 81: 1073.56 69.369434 ( 1.792011 1.684430 -7.957438) 82: 1088.64 21.926549 ( 3.009320 -3.570601 -0.348351) 83: 1109.73 40.441181 ( 4.724808 4.214065 0.599193) 84: 1113.90 4.727427 ( -1.296095 1.738557 0.158060) 85: 1119.91 13.983730 ( 2.134068 1.721665 2.542706) 86: 1140.86 0.518866 ( -0.441662 0.339306 -0.456807) 87: 1142.12 1.465580 ( -0.355895 -0.351782 -1.102347) 88: 1144.39 1.749175 ( 0.621874 -1.056205 0.496870) 89: 1149.74 35.966607 ( 4.046758 -4.426097 0.004605) 90: 1156.52 6.041847 ( 1.688510 1.467641 -1.018240) 91: 1158.12 2.214091 ( -0.288501 1.356538 -0.539132) 92: 1187.93 8.243934 ( -1.944270 2.109210 -0.122406) 93: 1206.01 0.603796 ( 0.627454 -0.438499 -0.133479) 94: 1212.44 11.903164 ( 2.107877 2.012433 -1.846654) 95: 1223.25 7.414124 ( -1.814010 -1.458988 1.412391) 96: 1264.83 0.212817 ( 0.288970 -0.302768 -0.194023) 97: 1268.61 24.581509 ( 3.284158 -3.713939 0.049731) 98: 1275.22 58.566246 ( 4.823692 4.058641 -4.338856) 99: 1285.77 26.009780 ( -3.323118 3.866186 0.138823) 100: 1288.46 6.995235 ( 2.228709 -1.363085 0.412420) 101: 1292.23 34.508745 ( -4.355629 -3.899549 -0.575109) 102: 1298.18 5.503412 ( 1.273852 1.207637 1.556383) 103: 1304.97 12.683590 ( 1.800182 1.946178 2.378093) 104: 1309.99 2.105974 ( 0.935464 -1.094266 0.182926) 105: 1329.69 11.976889 ( -2.095855 -1.586766 2.250878) 106: 1344.89 1.565405 ( -0.736658 1.010060 -0.050196) 107: 1367.32 9.216951 ( -1.172900 -1.284290 -2.488344) 108: 1373.69 5.498697 ( 1.645347 -1.664076 0.149607) 109: 1377.98 4.192545 ( 1.092960 1.395502 1.024967) 110: 1381.34 3.701913 ( -1.676872 0.868440 -0.368547) 111: 1398.70 1.822094 ( -0.174782 -1.274086 -0.410182) 112: 1400.48 10.475444 ( 2.293106 -2.255699 0.359070) 113: 1417.65 2.607432 ( 1.080188 0.633471 -1.019480) 114: 1419.30 3.869996 ( 0.088281 -1.841440 0.686514) 115: 1424.48 11.650950 ( 2.417029 1.769099 -1.636829) 116: 1431.98 0.331039 ( -0.168110 0.028479 -0.549515) 117: 1439.26 9.599172 ( 2.434517 -1.762593 -0.752043) 118: 1440.71 16.341657 ( -1.358227 2.575060 2.804629) 119: 1441.92 27.644068 ( 1.256736 -1.490825 4.882840) 120: 1452.45 10.666838 ( -0.910391 0.840390 3.021882) 121: 1455.12 40.112603 ( 1.986170 1.922082 5.698538) 122: 1457.01 41.809482 ( -5.816492 -2.398380 -1.491870) 123: 1461.37 35.276180 ( -2.470457 -5.385695 -0.409038) 124: 1462.83 18.518313 ( 0.486599 0.597682 4.233711) 125: 1471.50 2.500661 ( 1.274428 -0.917323 0.187119) 126: 1473.43 9.927818 ( 0.246360 0.052156 3.140765) 127: 1485.78 28.813610 ( 3.820312 3.413110 -1.602968) 128: 1498.46 47.077988 ( 4.530963 -5.152343 0.041526) 129: 1510.73 85.107611 ( 0.890095 1.223440 9.100469) 130: 1632.38 7.203003 ( -1.717792 2.055998 0.158320) 131: 1635.38 4.798455 ( -0.222934 0.009598 -2.179143) 132: 1665.44 36.326410 ( -4.076721 4.428279 -0.311610) 133: 1670.72 38.541461 ( 4.186906 3.879728 2.441104) 134: 3047.61 1.159669 ( -0.874079 0.560843 0.284799) 135: 3048.97 1.074526 ( 0.139530 0.910345 -0.475741) 136: 3077.51 1.351449 ( 0.480701 -1.031543 0.237263) 137: 3080.93 1.415909 ( -0.751651 0.914455 -0.121254) 138: 3082.01 0.824527 ( -0.311036 0.032304 0.852490) 139: 3084.83 0.324864 ( 0.375009 0.075045 -0.422612) 140: 3094.05 0.437033 ( -0.446637 0.483979 0.057550) 141: 3097.04 1.286812 ( 0.839526 0.628535 -0.432378) 142: 3133.09 5.423151 ( -0.157080 -0.123442 2.320181) 143: 3138.59 0.270868 ( -0.503578 0.130184 0.018155) 144: 3143.35 0.428695 ( -0.020838 -0.003043 -0.654409) 145: 3147.93 0.980541 ( 0.312574 -0.025120 -0.939259) 146: 3148.52 1.332464 ( -0.886501 0.699242 -0.240088) 147: 3149.20 0.992453 ( 0.387155 -0.666080 0.631586) 148: 3157.06 1.275268 ( 0.712868 0.836172 -0.260584) 149: 3180.00 0.070183 ( -0.143591 -0.211257 -0.070251) 150: 3191.83 0.886477 ( 0.119024 -0.524007 -0.773128) 151: 3195.16 0.405310 ( -0.231248 -0.410161 -0.428487) 152: 3199.83 2.296028 ( 1.122470 1.010108 -0.125582) 153: 3212.01 0.130358 ( 0.216401 -0.008236 0.288896) 154: 3212.56 0.412541 ( 0.052965 0.520909 0.372008) 155: 3227.44 3.964805 ( 0.944346 0.716995 1.599667) 156: 3228.19 8.519317 ( 1.113567 0.484941 2.654076) 157: 3231.65 10.596264 ( -0.552048 -3.125048 -0.724972) 158: 3233.25 10.254795 ( 3.089614 0.058209 0.840057) 159: 3244.98 5.881050 ( 0.033847 -0.720946 -2.315198) 160: 3246.67 4.559144 ( 0.530254 0.681142 1.952952) 161: 3764.33 561.083118 ( -8.800972 -1.577581 -21.934841) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 154 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 398.32 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. 58.28 E(vib) ... 0.51 freq. 70.77 E(vib) ... 0.50 freq. 90.76 E(vib) ... 0.47 freq. 129.49 E(vib) ... 0.43 freq. 134.48 E(vib) ... 0.42 freq. 151.97 E(vib) ... 0.40 freq. 165.63 E(vib) ... 0.39 freq. 186.66 E(vib) ... 0.37 freq. 194.06 E(vib) ... 0.36 freq. 212.39 E(vib) ... 0.34 freq. 233.04 E(vib) ... 0.32 freq. 250.61 E(vib) ... 0.30 freq. 260.41 E(vib) ... 0.30 freq. 266.46 E(vib) ... 0.29 freq. 290.52 E(vib) ... 0.27 freq. 298.27 E(vib) ... 0.27 freq. 317.69 E(vib) ... 0.25 freq. 333.64 E(vib) ... 0.24 freq. 338.05 E(vib) ... 0.24 freq. 339.19 E(vib) ... 0.23 freq. 349.23 E(vib) ... 0.23 freq. 360.49 E(vib) ... 0.22 freq. 368.31 E(vib) ... 0.21 freq. 372.83 E(vib) ... 0.21 freq. 395.99 E(vib) ... 0.20 freq. 425.94 E(vib) ... 0.18 freq. 431.89 E(vib) ... 0.18 freq. 439.18 E(vib) ... 0.17 freq. 454.35 E(vib) ... 0.16 freq. 459.90 E(vib) ... 0.16 freq. 485.69 E(vib) ... 0.15 freq. 491.79 E(vib) ... 0.14 freq. 508.40 E(vib) ... 0.14 freq. 524.64 E(vib) ... 0.13 freq. 551.08 E(vib) ... 0.12 freq. 565.82 E(vib) ... 0.11 freq. 575.42 E(vib) ... 0.11 freq. 637.28 E(vib) ... 0.09 freq. 640.36 E(vib) ... 0.09 freq. 653.33 E(vib) ... 0.08 freq. 656.46 E(vib) ... 0.08 freq. 660.77 E(vib) ... 0.08 freq. 694.62 E(vib) ... 0.07 freq. 749.31 E(vib) ... 0.06 freq. 757.97 E(vib) ... 0.06 freq. 760.32 E(vib) ... 0.06 freq. 765.12 E(vib) ... 0.06 freq. 767.29 E(vib) ... 0.06 freq. 790.72 E(vib) ... 0.05 freq. 801.66 E(vib) ... 0.05 freq. 817.26 E(vib) ... 0.05 freq. 850.25 E(vib) ... 0.04 freq. 872.50 E(vib) ... 0.04 freq. 886.34 E(vib) ... 0.04 freq. 906.45 E(vib) ... 0.03 freq. 915.81 E(vib) ... 0.03 freq. 921.46 E(vib) ... 0.03 freq. 930.92 E(vib) ... 0.03 freq. 981.83 E(vib) ... 0.02 freq. 984.37 E(vib) ... 0.02 freq. 989.59 E(vib) ... 0.02 freq. 991.42 E(vib) ... 0.02 freq. 994.99 E(vib) ... 0.02 freq. 1013.49 E(vib) ... 0.02 freq. 1020.27 E(vib) ... 0.02 freq. 1033.84 E(vib) ... 0.02 freq. 1036.71 E(vib) ... 0.02 freq. 1039.69 E(vib) ... 0.02 freq. 1040.44 E(vib) ... 0.02 freq. 1041.41 E(vib) ... 0.02 freq. 1068.08 E(vib) ... 0.02 freq. 1070.32 E(vib) ... 0.02 freq. 1071.41 E(vib) ... 0.02 freq. 1073.56 E(vib) ... 0.02 freq. 1088.64 E(vib) ... 0.02 freq. 1109.73 E(vib) ... 0.02 freq. 1113.90 E(vib) ... 0.01 freq. 1119.91 E(vib) ... 0.01 freq. 1140.86 E(vib) ... 0.01 freq. 1142.12 E(vib) ... 0.01 freq. 1144.39 E(vib) ... 0.01 freq. 1149.74 E(vib) ... 0.01 freq. 1156.52 E(vib) ... 0.01 freq. 1158.12 E(vib) ... 0.01 freq. 1187.93 E(vib) ... 0.01 freq. 1206.01 E(vib) ... 0.01 freq. 1212.44 E(vib) ... 0.01 freq. 1223.25 E(vib) ... 0.01 freq. 1264.83 E(vib) ... 0.01 freq. 1268.61 E(vib) ... 0.01 freq. 1275.22 E(vib) ... 0.01 freq. 1285.77 E(vib) ... 0.01 freq. 1288.46 E(vib) ... 0.01 freq. 1292.23 E(vib) ... 0.01 freq. 1298.18 E(vib) ... 0.01 freq. 1304.97 E(vib) ... 0.01 freq. 1309.99 E(vib) ... 0.01 freq. 1329.69 E(vib) ... 0.01 freq. 1344.89 E(vib) ... 0.01 freq. 1367.32 E(vib) ... 0.01 freq. 1373.69 E(vib) ... 0.01 freq. 1377.98 E(vib) ... 0.01 freq. 1381.34 E(vib) ... 0.01 freq. 1398.70 E(vib) ... 0.00 freq. 1400.48 E(vib) ... 0.00 freq. 1417.65 E(vib) ... 0.00 freq. 1419.30 E(vib) ... 0.00 freq. 1424.48 E(vib) ... 0.00 freq. 1431.98 E(vib) ... 0.00 freq. 1439.26 E(vib) ... 0.00 freq. 1440.71 E(vib) ... 0.00 freq. 1441.92 E(vib) ... 0.00 freq. 1452.45 E(vib) ... 0.00 freq. 1455.12 E(vib) ... 0.00 freq. 1457.01 E(vib) ... 0.00 freq. 1461.37 E(vib) ... 0.00 freq. 1462.83 E(vib) ... 0.00 freq. 1471.50 E(vib) ... 0.00 freq. 1473.43 E(vib) ... 0.00 freq. 1485.78 E(vib) ... 0.00 freq. 1498.46 E(vib) ... 0.00 freq. 1510.73 E(vib) ... 0.00 freq. 1632.38 E(vib) ... 0.00 freq. 1635.38 E(vib) ... 0.00 freq. 1665.44 E(vib) ... 0.00 freq. 1670.72 E(vib) ... 0.00 freq. 3047.61 E(vib) ... 0.00 freq. 3048.97 E(vib) ... 0.00 freq. 3077.51 E(vib) ... 0.00 freq. 3080.93 E(vib) ... 0.00 freq. 3082.01 E(vib) ... 0.00 freq. 3084.83 E(vib) ... 0.00 freq. 3094.05 E(vib) ... 0.00 freq. 3097.04 E(vib) ... 0.00 freq. 3133.09 E(vib) ... 0.00 freq. 3138.59 E(vib) ... 0.00 freq. 3143.35 E(vib) ... 0.00 freq. 3147.93 E(vib) ... 0.00 freq. 3148.52 E(vib) ... 0.00 freq. 3149.20 E(vib) ... 0.00 freq. 3157.06 E(vib) ... 0.00 freq. 3180.00 E(vib) ... 0.00 freq. 3191.83 E(vib) ... 0.00 freq. 3195.16 E(vib) ... 0.00 freq. 3199.83 E(vib) ... 0.00 freq. 3212.01 E(vib) ... 0.00 freq. 3212.56 E(vib) ... 0.00 freq. 3227.44 E(vib) ... 0.00 freq. 3228.19 E(vib) ... 0.00 freq. 3231.65 E(vib) ... 0.00 freq. 3233.25 E(vib) ... 0.00 freq. 3244.98 E(vib) ... 0.00 freq. 3246.67 E(vib) ... 0.00 freq. 3764.33 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 ... -2350.29920386 Eh Zero point energy ... 0.46482214 Eh 291.68 kcal/mol Thermal vibrational correction ... 0.01842639 Eh 11.56 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 -2349.81312278 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02125893 Eh 13.34 kcal/mol Non-thermal (ZPE) correction 0.46482214 Eh 291.68 kcal/mol ----------------------------------------------------------------------- Total correction 0.48608108 Eh 305.02 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2349.81312278 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2349.81217857 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: 0.009813 0.008310 0.006261 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 ... 0.03022074 Eh 18.96 kcal/mol Rotational entropy ... 0.01635037 Eh 10.26 kcal/mol Translational entropy ... 0.02082864 Eh 13.07 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06843704 Eh 42.94 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2349.81217857 Eh Total entropy correction ... -0.06843704 Eh -42.94 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2349.88061561 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.41858825 Eh 262.67 kcal/mol Timings for individual modules: Sum of individual times ... 5707.351 sec (= 95.123 min) GTO integral calculation ... 2.025 sec (= 0.034 min) 0.0 % SCF iterations ... 40.831 sec (= 0.681 min) 0.7 % Analytical frequency calculation... 5664.495 sec (= 94.408 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 35 minutes 12 seconds 77 msec