***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 003_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG3tren)]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 "003_Opt_OH+.gbw" | 12> | 13> * xyz 3 5 | 14> Fe -0.03330487795136 0.005967864528 -0.04871449695132 newGTO "def2-TZVPP" end | 15> O 0.02377361168393 -0.00251839716862 1.67795009252011 newGTO "def2-TZVP" end | 16> H 0.89388244823168 -0.28250592354696 2.02680592761384 newGTO "def2-TZVP" end | 17> N 1.95675104672153 0.00927332905883 -0.25504453824077 newGTO "def2-TZVP" end | 18> N -1.03166902303114 1.69340659132804 -0.30627601201045 newGTO "def2-TZVP" end | 19> N -0.97739535733118 -1.71688629028451 -0.29445242572036 newGTO "def2-TZVP" end | 20> N 0.01022616642627 0.00822327382735 -2.12378965649247 newGTO "def2-TZVP" end | 21> C -0.40839620811 1.35577826022891 -2.5696070612628 | 22> H -0.72423749783051 1.30026129379129 -3.62427858267664 | 23> H 0.45620058927023 2.02751909907678 -2.49824734000478 | 24> C -1.51037522418548 1.84246069840206 -1.67566223271046 | 25> H -1.72873519007355 2.89778629901072 -1.8988496316614 | 26> H -2.43777463064757 1.27497186517465 -1.85640047921663 | 27> C -1.44862799219744 2.58807051826648 0.6092970627331 | 28> N -2.65704538305568 3.18291899224005 0.50325237815365 | 29> C -3.84496117287322 2.5007655141731 0.04392220544945 | 30> H -3.68501468705754 1.41729404522993 0.00957312652276 | 31> H -4.15934576050371 2.85691671535485 -0.9522455024625 | 32> H -4.66374112360765 2.70256604770782 0.75587740964004 | 33> C -2.84019112518748 4.58512928212363 0.81342585595323 | 34> H -1.86745165456252 5.08450144909267 0.90894084797458 | 35> H -3.42104166641533 4.73018418636496 1.74052197760228 | 36> H -3.39198042259445 5.05451459643885 -0.01893835885886 | 37> N -0.64486781441458 2.95901047427158 1.62056884253164 | 38> C -1.1616959710856 3.33216122355435 2.91875282956624 | 39> H -2.21358129778421 3.03060887634898 3.01183055417221 | 40> H -1.074616340441 4.41776065855055 3.09988148344388 | 41> H -0.57609626209384 2.80510793467744 3.69061352716748 | 42> C 0.78589273561091 3.04993670962345 1.48044557548312 | 43> H 1.06215770474813 2.92122387502942 0.42724497648871 | 44> H 1.30187862889724 2.29735726716075 2.09741937875866 | 45> H 1.11597279729509 4.0500286732402 1.81323575942657 | 46> C 1.39650899357353 -0.29711928827106 -2.54108073697974 | 47> H 1.5350384110977 0.03003948539985 -3.58489001543223 | 48> H 1.5393711461157 -1.38400995547213 -2.49409458298375 | 49> C 2.35489585581765 0.38405593371522 -1.60732428614045 | 50> H 3.37939033847143 0.03985292156612 -1.81729561589626 | 51> H 2.33785373657599 1.47600011482105 -1.75368791164486 | 52> C 2.90300964177112 -0.13940468789732 0.67898095791334 | 53> N 4.06052269387175 0.5407293832492 0.64479174465417 | 54> C 4.1613558454811 1.9101921706425 0.19130943245003 | 55> H 3.17078105531105 2.37569405932287 0.14358907097115 | 56> H 4.65193205529522 1.98079785078324 -0.79415850305062 | 57> H 4.76822065155684 2.47075746396898 0.92188496244559 | 58> C 5.31904163324942 -0.07877039046309 1.0127567959467 | 59> H 5.20497144977947 -1.16776992701126 1.09063731585931 | 60> H 5.7131430359673 0.32669459707098 1.9598346960022 | 61> H 6.0485930042055 0.1317320104664 0.21252807593424 | 62> N 2.68749080329128 -1.01984150613784 1.70277952901187 | 63> C 3.27741536043052 -0.82390972126164 3.01537644590267 | 64> H 3.48999561742229 0.24119210932699 3.17964013933466 | 65> H 4.20293111873804 -1.4088133912385 3.14756866299321 | 66> H 2.55136860928243 -1.16174560654577 3.7728498159441 | 67> C 2.23899811303607 -2.37446161281133 1.43308023351169 | 68> H 2.01206617586122 -2.48055158278646 0.36542285402157 | 69> H 1.34935039147461 -2.62811232094498 2.03254674103676 | 70> H 3.04246451215925 -3.08523096417941 1.69570529474512 | 71> C -0.94177866885258 -1.03026485249626 -2.57643205680732 | 72> H -0.70586100744204 -1.29976979427762 -3.61920066152691 | 73> H -1.95234333111225 -0.6047199934358 -2.5476018549801 | 74> C -0.85910796016974 -2.2153581770777 -1.65976674847967 | 75> H -1.67693212466895 -2.9155191647658 -1.89055848341953 | 76> H 0.08594581037508 -2.7600975796964 -1.81527793804289 | 77> C -1.52818179698942 -2.51856825234138 0.63455917037803 | 78> N -1.50577382201783 -3.86482256777197 0.50961217921266 | 79> C -0.36674558292027 -4.60767916671113 0.02537218345883 | 80> H 0.51751175951143 -3.96509391862224 -0.04129686036016 | 81> H -0.56433028887228 -5.05985354140964 -0.96149476480812 | 82> H -0.14511309204354 -5.41876806430034 0.74024331599147 | 83> C -2.66108386748355 -4.66684373108411 0.8531087129161 | 84> H -3.54680095106774 -4.02778466209932 0.96882900185262 | 85> H -2.50418430003233 -5.24613314957391 1.78008172478228 | 86> H -2.84778563414872 -5.37655382016549 0.02873573812967 | 87> N -2.17236271561623 -2.00381962712736 1.69694912640177 | 88> C -2.14690782531116 -2.65653708015122 2.98720086079205 | 89> H -1.38592874141707 -3.4486677610573 2.99883294522458 | 90> H -3.12767148798138 -3.09048362963949 3.24905268629364 | 91> H -1.88436304087032 -1.90640861745412 3.75260068572403 | 92> C -2.95260542429998 -0.79499175600322 1.62707874280235 | 93> H -3.05417842950709 -0.48599852748152 0.58024033719565 | 94> H -2.4949877825749 0.0178727224642 2.2134126080068 | 95> H -3.9591459280353 -0.9966455077887 2.03373252671715 | 96> * | 97> | 98> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.033305 0.005968 -0.048714 O 0.023774 -0.002518 1.677950 H 0.893882 -0.282506 2.026806 N 1.956751 0.009273 -0.255045 N -1.031669 1.693407 -0.306276 N -0.977395 -1.716886 -0.294452 N 0.010226 0.008223 -2.123790 C -0.408396 1.355778 -2.569607 H -0.724237 1.300261 -3.624279 H 0.456201 2.027519 -2.498247 C -1.510375 1.842461 -1.675662 H -1.728735 2.897786 -1.898850 H -2.437775 1.274972 -1.856400 C -1.448628 2.588071 0.609297 N -2.657045 3.182919 0.503252 C -3.844961 2.500766 0.043922 H -3.685015 1.417294 0.009573 H -4.159346 2.856917 -0.952246 H -4.663741 2.702566 0.755877 C -2.840191 4.585129 0.813426 H -1.867452 5.084501 0.908941 H -3.421042 4.730184 1.740522 H -3.391980 5.054515 -0.018938 N -0.644868 2.959010 1.620569 C -1.161696 3.332161 2.918753 H -2.213581 3.030609 3.011831 H -1.074616 4.417761 3.099881 H -0.576096 2.805108 3.690614 C 0.785893 3.049937 1.480446 H 1.062158 2.921224 0.427245 H 1.301879 2.297357 2.097419 H 1.115973 4.050029 1.813236 C 1.396509 -0.297119 -2.541081 H 1.535038 0.030039 -3.584890 H 1.539371 -1.384010 -2.494095 C 2.354896 0.384056 -1.607324 H 3.379390 0.039853 -1.817296 H 2.337854 1.476000 -1.753688 C 2.903010 -0.139405 0.678981 N 4.060523 0.540729 0.644792 C 4.161356 1.910192 0.191309 H 3.170781 2.375694 0.143589 H 4.651932 1.980798 -0.794159 H 4.768221 2.470757 0.921885 C 5.319042 -0.078770 1.012757 H 5.204971 -1.167770 1.090637 H 5.713143 0.326695 1.959835 H 6.048593 0.131732 0.212528 N 2.687491 -1.019842 1.702780 C 3.277415 -0.823910 3.015376 H 3.489996 0.241192 3.179640 H 4.202931 -1.408813 3.147569 H 2.551369 -1.161746 3.772850 C 2.238998 -2.374462 1.433080 H 2.012066 -2.480552 0.365423 H 1.349350 -2.628112 2.032547 H 3.042465 -3.085231 1.695705 C -0.941779 -1.030265 -2.576432 H -0.705861 -1.299770 -3.619201 H -1.952343 -0.604720 -2.547602 C -0.859108 -2.215358 -1.659767 H -1.676932 -2.915519 -1.890558 H 0.085946 -2.760098 -1.815278 C -1.528182 -2.518568 0.634559 N -1.505774 -3.864823 0.509612 C -0.366746 -4.607679 0.025372 H 0.517512 -3.965094 -0.041297 H -0.564330 -5.059854 -0.961495 H -0.145113 -5.418768 0.740243 C -2.661084 -4.666844 0.853109 H -3.546801 -4.027785 0.968829 H -2.504184 -5.246133 1.780082 H -2.847786 -5.376554 0.028736 N -2.172363 -2.003820 1.696949 C -2.146908 -2.656537 2.987201 H -1.385929 -3.448668 2.998833 H -3.127671 -3.090484 3.249053 H -1.884363 -1.906409 3.752601 C -2.952605 -0.794992 1.627079 H -3.054178 -0.485999 0.580240 H -2.494988 0.017873 2.213413 H -3.959146 -0.996646 2.033733 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.062937 0.011278 -0.092057 1 O 8.0000 0 15.999 0.044926 -0.004759 3.170866 2 H 1.0000 0 1.008 1.689193 -0.533859 3.830108 3 N 7.0000 0 14.007 3.697724 0.017524 -0.481964 4 N 7.0000 0 14.007 -1.949572 3.200075 -0.578778 5 N 7.0000 0 14.007 -1.847010 -3.244445 -0.556434 6 N 7.0000 0 14.007 0.019325 0.015540 -4.013381 7 C 6.0000 0 12.011 -0.771757 2.562050 -4.855854 8 H 1.0000 0 1.008 -1.368611 2.457138 -6.848894 9 H 1.0000 0 1.008 0.862094 3.831456 -4.721003 10 C 6.0000 0 12.011 -2.854196 3.481746 -3.166543 11 H 1.0000 0 1.008 -3.266836 5.476022 -3.588306 12 H 1.0000 0 1.008 -4.606726 2.409348 -3.508089 13 C 6.0000 0 12.011 -2.737510 4.890744 1.151405 14 N 7.0000 0 14.007 -5.021088 6.014845 0.951009 15 C 6.0000 0 12.011 -7.265924 4.725762 0.083001 16 H 1.0000 0 1.008 -6.963669 2.678298 0.018091 17 H 1.0000 0 1.008 -7.860024 5.398790 -1.799483 18 H 1.0000 0 1.008 -8.813193 5.107110 1.428401 19 C 6.0000 0 12.011 -5.367183 8.664639 1.537152 20 H 1.0000 0 1.008 -3.528972 9.608315 1.717649 21 H 1.0000 0 1.008 -6.464832 8.938753 3.289110 22 H 1.0000 0 1.008 -6.409914 9.551648 -0.035788 23 N 7.0000 0 14.007 -1.218624 5.591719 3.062431 24 C 6.0000 0 12.011 -2.195287 6.296872 5.515644 25 H 1.0000 0 1.008 -4.183062 5.727021 5.691535 26 H 1.0000 0 1.008 -2.030731 8.348358 5.857927 27 H 1.0000 0 1.008 -1.088664 5.300886 6.974249 28 C 6.0000 0 12.011 1.485122 5.763545 2.797637 29 H 1.0000 0 1.008 2.007187 5.520313 0.807376 30 H 1.0000 0 1.008 2.460194 4.341376 3.963548 31 H 1.0000 0 1.008 2.108883 7.653445 3.426519 32 C 6.0000 0 12.011 2.639020 -0.561474 -4.801947 33 H 1.0000 0 1.008 2.900802 0.056766 -6.774460 34 H 1.0000 0 1.008 2.908990 -2.615400 -4.713156 35 C 6.0000 0 12.011 4.450108 0.725761 -3.037403 36 H 1.0000 0 1.008 6.386122 0.075311 -3.434191 37 H 1.0000 0 1.008 4.417903 2.789236 -3.313990 38 C 6.0000 0 12.011 5.485893 -0.263437 1.283088 39 N 7.0000 0 14.007 7.673276 1.021830 1.218480 40 C 6.0000 0 12.011 7.863823 3.609740 0.361522 41 H 1.0000 0 1.008 5.991908 4.489411 0.271344 42 H 1.0000 0 1.008 8.790878 3.743165 -1.500742 43 H 1.0000 0 1.008 9.010631 4.669055 1.742110 44 C 6.0000 0 12.011 10.051532 -0.148854 1.913833 45 H 1.0000 0 1.008 9.835971 -2.206765 2.061006 46 H 1.0000 0 1.008 10.796276 0.617363 3.703551 47 H 1.0000 0 1.008 11.430184 0.248937 0.401620 48 N 7.0000 0 14.007 5.078622 -1.927221 3.217787 49 C 6.0000 0 12.011 6.193417 -1.556964 5.698236 50 H 1.0000 0 1.008 6.595136 0.455787 6.008649 51 H 1.0000 0 1.008 7.942389 -2.662271 5.948043 52 H 1.0000 0 1.008 4.821388 -2.195381 7.129653 53 C 6.0000 0 12.011 4.231093 -4.487082 2.708129 54 H 1.0000 0 1.008 3.802254 -4.687563 0.690549 55 H 1.0000 0 1.008 2.549903 -4.966413 3.840957 56 H 1.0000 0 1.008 5.749425 -5.830242 3.204419 57 C 6.0000 0 12.011 -1.779704 -1.946918 -4.868751 58 H 1.0000 0 1.008 -1.333884 -2.456209 -6.839298 59 H 1.0000 0 1.008 -3.689394 -1.142755 -4.814270 60 C 6.0000 0 12.011 -1.623479 -4.186420 -3.136505 61 H 1.0000 0 1.008 -3.168942 -5.509533 -3.572638 62 H 1.0000 0 1.008 0.162414 -5.215829 -3.430378 63 C 6.0000 0 12.011 -2.887845 -4.759404 1.199143 64 N 7.0000 0 14.007 -2.845500 -7.303456 0.963027 65 C 6.0000 0 12.011 -0.693049 -8.707252 0.047946 66 H 1.0000 0 1.008 0.977955 -7.492942 -0.078040 67 H 1.0000 0 1.008 -1.066430 -9.561737 -1.816962 68 H 1.0000 0 1.008 -0.274224 -10.239988 1.398857 69 C 6.0000 0 12.011 -5.028720 -8.819057 1.612142 70 H 1.0000 0 1.008 -6.702482 -7.611410 1.830821 71 H 1.0000 0 1.008 -4.732223 -9.913755 3.363867 72 H 1.0000 0 1.008 -5.381535 -10.160214 0.054303 73 N 7.0000 0 14.007 -4.105171 -3.786670 3.206769 74 C 6.0000 0 12.011 -4.057068 -5.020128 5.644992 75 H 1.0000 0 1.008 -2.619026 -6.517038 5.666973 76 H 1.0000 0 1.008 -5.910443 -5.840168 6.139820 77 H 1.0000 0 1.008 -3.560930 -3.602590 7.091388 78 C 6.0000 0 12.011 -5.579616 -1.502317 3.074733 79 H 1.0000 0 1.008 -5.771561 -0.918404 1.096495 80 H 1.0000 0 1.008 -4.714844 0.033775 4.182744 81 H 1.0000 0 1.008 -7.481702 -1.883387 3.843198 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.727628598730 0.00000000 0.00000000 H 2 1 0 0.978357192463 112.77808776 0.00000000 N 1 2 3 2.000726266974 94.02637701 341.96634981 N 1 2 3 1.977503061167 98.68746960 221.63779522 N 1 2 3 1.979878885600 97.78916533 100.52335591 N 1 2 3 2.075532933114 176.89714523 346.08647806 C 7 1 2 1.479831845932 107.23264120 248.32396039 H 8 7 1 1.102347437034 108.87008458 198.97604317 H 8 7 1 1.097203530086 108.36068658 81.04197330 C 5 1 2 1.458285080258 112.04001867 192.89415498 H 11 5 1 1.100547960360 110.70627345 200.49687652 H 11 5 1 1.102170380973 112.18345869 80.95863434 C 5 1 2 1.346310654837 129.40798745 3.83102341 N 14 5 1 1.351059870119 121.07836795 219.61457417 C 15 14 5 1.444805003761 123.53656921 38.26577659 H 16 15 14 1.095752326743 110.90384439 12.37891471 H 16 15 14 1.103644620940 111.64209354 250.08105018 H 16 15 14 1.103632310071 108.57607450 130.91224793 C 15 14 5 1.447737423101 121.51821669 220.07857734 H 20 15 14 1.097596352288 110.31562101 12.43418777 H 20 15 14 1.103601148634 111.95437639 250.24494739 H 20 15 14 1.103460098113 108.27915256 130.88137927 N 14 5 1 1.343985672159 120.65718375 42.74392310 C 24 14 5 1.446248418983 122.20195240 211.47016417 H 25 24 14 1.098207640406 110.33539607 13.95390112 H 25 24 14 1.104045553676 111.88711281 251.94533341 H 25 24 14 1.102942031563 108.36940793 132.66783997 C 24 14 5 1.440478344771 122.56358277 33.25565864 H 29 24 14 1.096412709104 109.65181006 8.24140261 H 29 24 14 1.101487146187 111.57200323 246.29079726 H 29 24 14 1.104484535583 108.94646040 127.07869482 C 7 1 2 1.479576291688 107.54163059 8.46564313 H 33 7 1 1.102615559700 108.87318658 199.22492083 H 33 7 1 1.097245923093 108.32083754 81.36512789 C 4 1 2 1.458643824360 111.56347460 195.72365534 H 36 4 1 1.100978027882 110.51621237 200.49119511 H 36 4 1 1.101841567264 111.93524315 80.83930690 C 4 1 2 1.337876716629 129.14836286 8.04115909 N 39 4 1 1.342977186262 122.38156258 217.05663516 C 40 39 4 1.446112671268 123.20767474 36.47723809 H 41 40 39 1.095539892558 110.67077611 14.94404918 H 41 40 39 1.103085323809 111.82514041 252.39965666 H 41 40 39 1.102841305884 108.17883657 133.18047693 C 40 39 4 1.450189011603 121.68048425 219.17063829 H 45 40 39 1.097723723321 110.58591427 12.27327177 H 45 40 39 1.103029609990 111.77105667 249.44602512 H 45 40 39 1.103142088760 107.95998877 130.26126888 N 39 4 1 1.367399310676 118.86768530 37.35488206 C 49 39 4 1.452346691969 121.72154825 209.33177621 H 50 49 39 1.098460211462 110.15545694 24.94464742 H 50 49 39 1.102799394399 112.18959801 262.67663013 H 50 49 39 1.102289833284 108.18992085 143.72989127 C 49 39 4 1.452198001861 120.67971978 49.33699239 H 54 49 39 1.096651934672 109.56983415 353.36680606 H 54 49 39 1.102348331454 111.27781282 231.63969805 H 54 49 39 1.104410814938 109.35895372 112.35579984 C 7 1 2 1.479748606173 106.95185039 128.72201826 H 58 7 1 1.102568102023 108.85565937 199.06861172 H 58 7 1 1.096886750863 108.20495654 81.37502039 C 6 1 2 1.458269292752 112.02283900 196.52249543 H 61 6 1 1.101057036504 110.69324875 202.52973997 H 61 6 1 1.101839995673 111.75932241 83.31217194 C 6 1 2 1.345036139323 128.91683551 7.17264384 N 64 6 1 1.352225776178 121.51966125 215.27345852 C 65 64 6 1.443506019917 123.80856707 40.45245622 H 66 65 64 1.095112601566 110.83007211 10.71986968 H 66 65 64 1.103362023427 111.69331556 248.57572778 H 66 65 64 1.103642558500 108.62506388 129.18063153 C 65 64 6 1.447746219550 121.09010864 221.00748832 H 70 65 64 1.098308896020 110.25527081 13.51201926 H 70 65 64 1.104297364558 112.11009916 251.42787433 H 70 65 64 1.103692331122 108.30051679 132.02161464 N 64 6 1 1.344844831846 120.90691321 38.09473611 C 74 64 6 1.446180335580 121.57487639 213.56768638 H 75 74 64 1.098496921773 110.31022737 12.10741697 H 75 74 64 1.103980682959 111.92469670 250.25927613 H 75 74 64 1.103385411536 108.43558172 130.84929283 C 74 64 6 1.440460126822 122.84349162 35.00511394 H 79 74 64 1.096204605953 109.45459088 8.84942225 H 79 74 64 1.101793977047 111.61344019 247.09017838 H 79 74 64 1.104153667404 108.82313884 127.37340795 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.264744912731 0.00000000 0.00000000 H 2 1 0 1.848827154908 112.77808776 0.00000000 N 1 2 3 3.780824713524 94.02637701 341.96634981 N 1 2 3 3.736939214597 98.68746960 221.63779522 N 1 2 3 3.741428872118 97.78916533 100.52335591 N 1 2 3 3.922188825520 176.89714523 346.08647806 C 7 1 2 2.796476913066 107.23264120 248.32396039 H 8 7 1 2.083134760425 108.87008458 198.97604317 H 8 7 1 2.073414185035 108.36068658 81.04197330 C 5 1 2 2.755759426870 112.04001867 192.89415498 H 11 5 1 2.079734242327 110.70627345 200.49687652 H 11 5 1 2.082800172959 112.18345869 80.95863434 C 5 1 2 2.544158428823 129.40798745 3.83102341 N 14 5 1 2.553133145055 121.07836795 219.61457417 C 15 14 5 2.730285774028 123.53656921 38.26577659 H 16 15 14 2.070671808150 110.90384439 12.37891471 H 16 15 14 2.085586082752 111.64209354 250.08105018 H 16 15 14 2.085562818582 108.57607450 130.91224793 C 15 14 5 2.735827243489 121.51821669 220.07857734 H 20 15 14 2.074156511415 110.31562101 12.43418777 H 20 15 14 2.085503931999 111.95437639 250.24494739 H 20 15 14 2.085237385143 108.27915256 130.88137927 N 14 5 1 2.539764848294 120.65718375 42.74392310 C 24 14 5 2.733013433495 122.20195240 211.47016417 H 25 24 14 2.075311678548 110.33539607 13.95390112 H 25 24 14 2.086343735822 111.88711281 251.94533341 H 25 24 14 2.084258381245 108.36940793 132.66783997 C 24 14 5 2.722109573461 122.56358277 33.25565864 H 29 24 14 2.071919749956 109.65181006 8.24140261 H 29 24 14 2.081509046329 111.57200323 246.29079726 H 29 24 14 2.087173291403 108.94646040 127.07869482 C 7 1 2 2.795993985534 107.54163059 8.46564313 H 33 7 1 2.083641438834 108.87318658 199.22492083 H 33 7 1 2.073494296208 108.32083754 81.36512789 C 4 1 2 2.756437354975 111.56347460 195.72365534 H 36 4 1 2.080546952163 110.51621237 200.49119511 H 36 4 1 2.082178805099 111.93524315 80.83930690 C 4 1 2 2.528220595378 129.14836286 8.04115909 N 39 4 1 2.537859086140 122.38156258 217.05663516 C 40 39 4 2.732756907489 123.20767474 36.47723809 H 41 40 39 2.070270365719 110.67077611 14.94404918 H 41 40 39 2.084529164348 111.82514041 252.39965666 H 41 40 39 2.084068037297 108.17883657 133.18047693 C 40 39 4 2.740460074352 121.68048425 219.17063829 H 45 40 39 2.074397207784 110.58591427 12.27327177 H 45 40 39 2.084423880486 111.77105667 249.44602512 H 45 40 39 2.084636434558 107.95998877 130.26126888 N 39 4 1 2.584010212890 118.86768530 37.35488206 C 49 39 4 2.744537499327 121.72154825 209.33177621 H 50 49 39 2.075788968673 110.15545694 24.94464742 H 50 49 39 2.083988836069 112.18959801 262.67663013 H 50 49 39 2.083025905112 108.18992085 143.72989127 C 49 39 4 2.744256515745 120.67971978 49.33699239 H 54 49 39 2.072371820764 109.56983415 353.36680606 H 54 49 39 2.083136450634 111.27781282 231.63969805 H 54 49 39 2.087033979574 109.35895372 112.35579984 C 7 1 2 2.796319612719 106.95185039 128.72201826 H 58 7 1 2.083551756821 108.85565937 199.06861172 H 58 7 1 2.072815559057 108.20495654 81.37502039 C 6 1 2 2.755729592807 112.02283900 196.52249543 H 61 6 1 2.080696256820 110.69324875 202.52973997 H 61 6 1 2.082175835224 111.75932241 83.31217194 C 6 1 2 2.541749943547 128.91683551 7.17264384 N 64 6 1 2.555336388205 121.51966125 215.27345852 C 65 64 6 2.727831050310 123.80856707 40.45245622 H 66 65 64 2.069462902767 110.83007211 10.71986968 H 66 65 64 2.085052050847 111.69331556 248.57572778 H 66 65 64 2.085582185306 108.62506388 129.18063153 C 65 64 6 2.735843866369 121.09010864 221.00748832 H 70 65 64 2.075503023927 110.25527081 13.51201926 H 70 65 64 2.086819589425 112.11009916 251.42787433 H 70 65 64 2.085676241930 108.30051679 132.02161464 N 64 6 1 2.541388424808 120.90691321 38.09473611 C 74 64 6 2.732884774509 121.57487639 213.56768638 H 75 74 64 2.075858341107 110.31022737 12.10741697 H 75 74 64 2.086221147931 111.92469670 250.25927613 H 75 74 64 2.085096247968 108.43558172 130.84929283 C 74 64 6 2.722075146528 122.84349162 35.00511394 H 79 74 64 2.071526491994 109.45459088 8.84942225 H 79 74 64 2.082088872623 111.61344019 247.09017838 H 79 74 64 2.086548041158 108.82313884 127.37340795 --------------------- BASIS SET INFORMATION --------------------- There are 7 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} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 7C basis set group => 5 Atom 8H basis set group => 6 Atom 9H basis set group => 6 Atom 10C basis set group => 5 Atom 11H basis set group => 6 Atom 12H basis set group => 6 Atom 13C basis set group => 5 Atom 14N basis set group => 7 Atom 15C basis set group => 5 Atom 16H basis set group => 6 Atom 17H basis set group => 6 Atom 18H basis set group => 6 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23N basis set group => 7 Atom 24C basis set group => 5 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28C basis set group => 5 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32C basis set group => 5 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35C basis set group => 5 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38C basis set group => 5 Atom 39N basis set group => 7 Atom 40C basis set group => 5 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44C basis set group => 5 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48N basis set group => 7 Atom 49C basis set group => 5 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53C basis set group => 5 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57C basis set group => 5 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60C basis set group => 5 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63C basis set group => 5 Atom 64N basis set group => 7 Atom 65C basis set group => 5 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69C basis set group => 5 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73N basis set group => 7 Atom 74C basis set group => 5 Atom 75H basis set group => 6 Atom 76H basis set group => 6 Atom 77H basis set group => 6 Atom 78C basis set group => 5 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H 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 7C basis set group => 5 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10C basis set group => 5 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 5 Atom 14N basis set group => 4 Atom 15C basis set group => 5 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23N basis set group => 4 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28C basis set group => 5 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32C basis set group => 5 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35C basis set group => 5 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38C basis set group => 5 Atom 39N basis set group => 4 Atom 40C basis set group => 5 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44C basis set group => 5 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48N basis set group => 4 Atom 49C basis set group => 5 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53C basis set group => 5 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 5 Atom 58H basis set group => 3 Atom 59H basis set group => 3 Atom 60C basis set group => 5 Atom 61H basis set group => 3 Atom 62H basis set group => 3 Atom 63C basis set group => 5 Atom 64N basis set group => 4 Atom 65C basis set group => 5 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69C basis set group => 5 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73N basis set group => 4 Atom 74C basis set group => 5 Atom 75H basis set group => 3 Atom 76H basis set group => 3 Atom 77H basis set group => 3 Atom 78C basis set group => 5 Atom 79H basis set group => 3 Atom 80H basis set group => 3 Atom 81H 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 ... 661 # of primitive gaussian functions ... 1189 # of contracted shells ... 335 # of contracted basis functions ... 699 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1195 # of primitive gaussian functions ... 3131 # of contracted shells ... 748 # of contracted aux-basis functions ... 2196 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.14 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.009 sec) 43479 of 56280 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.026 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.703 sec ( 0.028 min) One electron matrix time ... 0.645 sec ( 0.011 min) = 37.9% Schwartz matrix evaluation time ... 0.496 sec ( 0.008 min) = 29.1% Two index repulsion integral time ... 0.186 sec ( 0.003 min) = 10.9% Cholesky decomposition of V ... 0.319 sec ( 0.005 min) = 18.7% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2196 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 003_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 5 Number of Electrons NEL .... 276 Basis Dimension Dim .... 699 Nuclear Repulsion ENuc .... 5059.4715918487 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.184e-04 Time for diagonalization ... 0.212 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.108 sec Total time needed ... 0.323 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 003_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 ( 0.5 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) ... 95330 ( 0.0 sec) # of grid points (after weights+screening) ... 81265 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 81265 Total number of batches ... 1313 Average number of points per batch ... 61 Average number of grid points per atom ... 991 Average number of shells per batch ... 224.89 (67.13%) Average number of basis functions per batch ... 471.39 (67.44%) Average number of large shells per batch ... 151.51 (67.37%) Average number of large basis fcns per batch ... 320.04 (67.89%) Maximum spatial batch extension ... 4.00, 5.04, 7.45 au Average spatial batch extension ... 0.11, 0.11, 0.11 au Time for grid setup = 0.666 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) ... 35166 ( 0.1 sec) # of grid points (after weights+screening) ... 30266 ( 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 ... 30266 Total number of batches ... 510 Average number of points per batch ... 59 Average number of grid points per atom ... 369 Average number of shells per batch ... 233.06 (69.57%) Average number of basis functions per batch ... 494.70 (70.77%) Average number of large shells per batch ... 158.24 (67.90%) Average number of large basis fcns per batch ... 336.85 (68.09%) Maximum spatial batch extension ... 3.98, 4.09, 7.27 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 45210 ( 0.0 sec) # of grid points (after weights+screening) ... 38783 ( 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 ... 38783 Total number of batches ... 643 Average number of points per batch ... 60 Average number of grid points per atom ... 473 Average number of shells per batch ... 229.93 (68.64%) Average number of basis functions per batch ... 485.40 (69.44%) Average number of large shells per batch ... 155.45 (67.61%) Average number of large basis fcns per batch ... 330.12 (68.01%) Maximum spatial batch extension ... 3.80, 4.16, 5.15 au Average spatial batch extension ... 0.13, 0.14, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 82280 ( 0.0 sec) # of grid points (after weights+screening) ... 70406 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 70406 Total number of batches ... 1148 Average number of points per batch ... 61 Average number of grid points per atom ... 859 Average number of shells per batch ... 225.97 (67.45%) Average number of basis functions per batch ... 474.74 (67.92%) Average number of large shells per batch ... 152.56 (67.51%) Average number of large basis fcns per batch ... 321.63 (67.75%) Maximum spatial batch extension ... 4.92, 5.05, 7.65 au Average spatial batch extension ... 0.11, 0.11, 0.12 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 = 1.879 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! ( 0.4s) GEPOL surface points ... 2460 GEPOL Volume ... 4121.9393 GEPOL Surface-area ... 1632.6272 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.9s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2711.77338668 -2711.7733866812 0.000005 0.000005 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -2711.77338668 -0.0000000003 0.000005 0.000007 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 374730 ( 0.0 sec) # of grid points (after weights+screening) ... 310360 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 310360 Total number of batches ... 4889 Average number of points per batch ... 63 Average number of grid points per atom ... 3785 Average number of shells per batch ... 215.37 (64.29%) Average number of basis functions per batch ... 445.81 (63.78%) Average number of large shells per batch ... 140.90 (65.42%) Average number of large basis fcns per batch ... 295.48 (66.28%) Maximum spatial batch extension ... 5.63, 3.87, 6.92 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 2.7 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.001402951 Integrated number of electrons ... 276.000805821 Previous integrated no of electrons ... 275.989926871 Old exchange energy = -29.468015512 Eh New exchange energy = -29.467956901 Eh Exchange energy change after final integration = 0.000058611 Eh Total energy after final integration = -2711.774730794 Eh Final COS-X integration done in = 20.502 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2711.77473079 Eh -73791.14189 eV Components: Nuclear Repulsion : 5059.47159185 Eh 137675.22129 eV Electronic Energy : -7771.24632264 Eh -211466.36318 eV One Electron Energy: -13698.27477383 Eh -372749.00679 eV Two Electron Energy: 5927.02845118 Eh 161282.64361 eV CPCM Dielectric : -0.44559324 Eh -12.12521 eV Virial components: Potential Energy : -5410.66029854 Eh -147231.55183 eV Kinetic Energy : 2698.88556774 Eh 73440.40994 eV Virial Ratio : 2.00477574 DFT components: N(Alpha) : 140.000402841938 electrons N(Beta) : 136.000402979385 electrons N(Total) : 276.000805821323 electrons E(X) : -221.020813147658 Eh E(C) : -11.269194135000 Eh E(XC) : -232.290007282658 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.03203967 Charge-correction : 0.00927906 Eh 0.25250 eV Free-energy (cav+disp) : 0.00703311 Eh 0.19138 eV Corrected G(solv) : -2711.75841863 Eh -73790.69802 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2770e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6663e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.7361e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3862e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (003_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (003_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (003_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 : 6.105678 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.105678 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.517704 -6952.9902 1 1.0000 -30.021401 -816.9238 2 1.0000 -25.927617 -705.5263 3 1.0000 -25.920350 -705.3286 4 1.0000 -25.917558 -705.2526 5 1.0000 -19.000805 -517.0382 6 1.0000 -14.273734 -388.4081 7 1.0000 -14.254383 -387.8815 8 1.0000 -14.253766 -387.8647 9 1.0000 -14.242821 -387.5669 10 1.0000 -14.242365 -387.5545 11 1.0000 -14.241720 -387.5369 12 1.0000 -14.240773 -387.5111 13 1.0000 -14.220445 -386.9580 14 1.0000 -14.214730 -386.8025 15 1.0000 -14.212687 -386.7469 16 1.0000 -10.205916 -277.7171 17 1.0000 -10.195829 -277.4426 18 1.0000 -10.195325 -277.4289 19 1.0000 -10.111862 -275.1578 20 1.0000 -10.110278 -275.1146 21 1.0000 -10.110234 -275.1134 22 1.0000 -10.109030 -275.0807 23 1.0000 -10.105220 -274.9770 24 1.0000 -10.104781 -274.9651 25 1.0000 -10.096789 -274.7476 26 1.0000 -10.092632 -274.6345 27 1.0000 -10.091283 -274.5978 28 1.0000 -10.090648 -274.5805 29 1.0000 -10.088508 -274.5223 30 1.0000 -10.088291 -274.5164 31 1.0000 -10.088199 -274.5138 32 1.0000 -10.086172 -274.4587 33 1.0000 -10.085536 -274.4414 34 1.0000 -10.085357 -274.4365 35 1.0000 -10.085116 -274.4300 36 1.0000 -10.084779 -274.4208 37 1.0000 -3.593699 -97.7895 38 1.0000 -2.391996 -65.0895 39 1.0000 -2.383263 -64.8519 40 1.0000 -2.377144 -64.6854 41 1.0000 -1.025583 -27.9075 42 1.0000 -1.016005 -27.6469 43 1.0000 -1.014322 -27.6011 44 1.0000 -0.997891 -27.1540 45 1.0000 -0.984529 -26.7904 46 1.0000 -0.937839 -25.5199 47 1.0000 -0.930178 -25.3114 48 1.0000 -0.928603 -25.2686 49 1.0000 -0.917454 -24.9652 50 1.0000 -0.911570 -24.8051 51 1.0000 -0.905286 -24.6341 52 1.0000 -0.789606 -21.4863 53 1.0000 -0.786042 -21.3893 54 1.0000 -0.753399 -20.5010 55 1.0000 -0.735376 -20.0106 56 1.0000 -0.732489 -19.9320 57 1.0000 -0.727842 -19.8056 58 1.0000 -0.719671 -19.5832 59 1.0000 -0.714255 -19.4359 60 1.0000 -0.713287 -19.4095 61 1.0000 -0.711238 -19.3538 62 1.0000 -0.708535 -19.2802 63 1.0000 -0.691489 -18.8164 64 1.0000 -0.671993 -18.2859 65 1.0000 -0.663966 -18.0674 66 1.0000 -0.661152 -17.9908 67 1.0000 -0.638209 -17.3665 68 1.0000 -0.635995 -17.3063 69 1.0000 -0.611208 -16.6318 70 1.0000 -0.569207 -15.4889 71 1.0000 -0.565937 -15.3999 72 1.0000 -0.560422 -15.2499 73 1.0000 -0.551946 -15.0192 74 1.0000 -0.548748 -14.9322 75 1.0000 -0.543962 -14.8020 76 1.0000 -0.542709 -14.7679 77 1.0000 -0.537737 -14.6326 78 1.0000 -0.537639 -14.6299 79 1.0000 -0.524801 -14.2806 80 1.0000 -0.520312 -14.1584 81 1.0000 -0.517659 -14.0862 82 1.0000 -0.510394 -13.8885 83 1.0000 -0.502753 -13.6806 84 1.0000 -0.499258 -13.5855 85 1.0000 -0.494506 -13.4562 86 1.0000 -0.478046 -13.0083 87 1.0000 -0.476386 -12.9631 88 1.0000 -0.473916 -12.8959 89 1.0000 -0.471565 -12.8319 90 1.0000 -0.469875 -12.7859 91 1.0000 -0.469162 -12.7665 92 1.0000 -0.465376 -12.6635 93 1.0000 -0.463209 -12.6046 94 1.0000 -0.460283 -12.5249 95 1.0000 -0.456433 -12.4202 96 1.0000 -0.456187 -12.4135 97 1.0000 -0.454179 -12.3588 98 1.0000 -0.447300 -12.1717 99 1.0000 -0.446433 -12.1480 100 1.0000 -0.435032 -11.8378 101 1.0000 -0.433724 -11.8022 102 1.0000 -0.422835 -11.5059 103 1.0000 -0.420373 -11.4389 104 1.0000 -0.419443 -11.4136 105 1.0000 -0.416056 -11.3214 106 1.0000 -0.413459 -11.2508 107 1.0000 -0.412117 -11.2143 108 1.0000 -0.410415 -11.1680 109 1.0000 -0.406776 -11.0689 110 1.0000 -0.404824 -11.0158 111 1.0000 -0.403879 -10.9901 112 1.0000 -0.403349 -10.9757 113 1.0000 -0.401607 -10.9283 114 1.0000 -0.397614 -10.8196 115 1.0000 -0.396259 -10.7827 116 1.0000 -0.394379 -10.7316 117 1.0000 -0.391483 -10.6528 118 1.0000 -0.389632 -10.6024 119 1.0000 -0.387023 -10.5314 120 1.0000 -0.385870 -10.5001 121 1.0000 -0.384069 -10.4510 122 1.0000 -0.381488 -10.3808 123 1.0000 -0.380099 -10.3430 124 1.0000 -0.376997 -10.2586 125 1.0000 -0.374989 -10.2040 126 1.0000 -0.373571 -10.1654 127 1.0000 -0.357073 -9.7164 128 1.0000 -0.346372 -9.4253 129 1.0000 -0.338755 -9.2180 130 1.0000 -0.331060 -9.0086 131 1.0000 -0.329093 -8.9551 132 1.0000 -0.313044 -8.5184 133 1.0000 -0.305569 -8.3150 134 1.0000 -0.274433 -7.4677 135 1.0000 -0.273710 -7.4480 136 1.0000 -0.262382 -7.1398 137 1.0000 -0.259339 -7.0570 138 1.0000 -0.255447 -6.9511 139 1.0000 -0.254872 -6.9354 140 0.0000 -0.191099 -5.2001 141 0.0000 -0.061857 -1.6832 142 0.0000 -0.048258 -1.3132 143 0.0000 -0.046307 -1.2601 144 0.0000 0.000428 0.0116 145 0.0000 0.018328 0.4987 146 0.0000 0.018940 0.5154 147 0.0000 0.024482 0.6662 148 0.0000 0.038404 1.0450 149 0.0000 0.039657 1.0791 150 0.0000 0.046986 1.2785 151 0.0000 0.050790 1.3821 152 0.0000 0.052031 1.4158 153 0.0000 0.054789 1.4909 154 0.0000 0.066173 1.8007 155 0.0000 0.068072 1.8523 156 0.0000 0.070906 1.9294 157 0.0000 0.071460 1.9445 158 0.0000 0.073840 2.0093 159 0.0000 0.074749 2.0340 160 0.0000 0.078572 2.1381 161 0.0000 0.081258 2.2112 162 0.0000 0.082510 2.2452 163 0.0000 0.086696 2.3591 164 0.0000 0.090365 2.4590 165 0.0000 0.092716 2.5229 166 0.0000 0.093290 2.5386 167 0.0000 0.094939 2.5834 168 0.0000 0.096966 2.6386 169 0.0000 0.098634 2.6840 170 0.0000 0.100400 2.7320 171 0.0000 0.101957 2.7744 172 0.0000 0.104365 2.8399 173 0.0000 0.104824 2.8524 174 0.0000 0.107879 2.9355 175 0.0000 0.113332 3.0839 176 0.0000 0.115687 3.1480 177 0.0000 0.116841 3.1794 178 0.0000 0.117474 3.1966 179 0.0000 0.118683 3.2295 180 0.0000 0.119358 3.2479 181 0.0000 0.124899 3.3987 182 0.0000 0.127216 3.4617 183 0.0000 0.129006 3.5104 184 0.0000 0.132129 3.5954 185 0.0000 0.133853 3.6423 186 0.0000 0.135637 3.6909 187 0.0000 0.140796 3.8312 188 0.0000 0.143416 3.9026 189 0.0000 0.145093 3.9482 190 0.0000 0.148864 4.0508 191 0.0000 0.151898 4.1334 192 0.0000 0.153055 4.1648 193 0.0000 0.154054 4.1920 194 0.0000 0.154688 4.2093 195 0.0000 0.159111 4.3296 196 0.0000 0.162183 4.4132 197 0.0000 0.164664 4.4807 198 0.0000 0.167740 4.5644 199 0.0000 0.170443 4.6380 200 0.0000 0.172193 4.6856 201 0.0000 0.176562 4.8045 202 0.0000 0.179171 4.8755 203 0.0000 0.180906 4.9227 204 0.0000 0.184060 5.0085 205 0.0000 0.187800 5.1103 206 0.0000 0.189719 5.1625 207 0.0000 0.193524 5.2661 208 0.0000 0.195828 5.3287 209 0.0000 0.199219 5.4210 210 0.0000 0.202148 5.5007 211 0.0000 0.217356 5.9146 212 0.0000 0.226918 6.1747 213 0.0000 0.229548 6.2463 214 0.0000 0.230792 6.2802 215 0.0000 0.242445 6.5973 216 0.0000 0.244133 6.6432 217 0.0000 0.263459 7.1691 218 0.0000 0.274090 7.4584 219 0.0000 0.278517 7.5788 220 0.0000 0.282393 7.6843 221 0.0000 0.282867 7.6972 222 0.0000 0.293876 7.9968 223 0.0000 0.299133 8.1398 224 0.0000 0.312257 8.4969 225 0.0000 0.314180 8.5493 226 0.0000 0.321388 8.7454 227 0.0000 0.327803 8.9200 228 0.0000 0.338551 9.2124 229 0.0000 0.340971 9.2783 230 0.0000 0.344668 9.3789 231 0.0000 0.361398 9.8341 232 0.0000 0.363745 9.8980 233 0.0000 0.366703 9.9785 234 0.0000 0.373064 10.1516 235 0.0000 0.381527 10.3819 236 0.0000 0.386153 10.5078 237 0.0000 0.389404 10.5962 238 0.0000 0.392663 10.6849 239 0.0000 0.398445 10.8422 240 0.0000 0.402498 10.9525 241 0.0000 0.406611 11.0644 242 0.0000 0.409862 11.1529 243 0.0000 0.410129 11.1602 244 0.0000 0.413794 11.2599 245 0.0000 0.421722 11.4756 246 0.0000 0.424556 11.5528 247 0.0000 0.431414 11.7394 248 0.0000 0.434744 11.8300 249 0.0000 0.443076 12.0567 250 0.0000 0.444978 12.1085 251 0.0000 0.449815 12.2401 252 0.0000 0.456620 12.4253 253 0.0000 0.460954 12.5432 254 0.0000 0.462737 12.5917 255 0.0000 0.466711 12.6998 256 0.0000 0.473516 12.8850 257 0.0000 0.475984 12.9522 258 0.0000 0.477664 12.9979 259 0.0000 0.487526 13.2663 260 0.0000 0.497406 13.5351 261 0.0000 0.500016 13.6061 262 0.0000 0.507139 13.8000 263 0.0000 0.514047 13.9879 264 0.0000 0.515407 14.0249 265 0.0000 0.518411 14.1067 266 0.0000 0.519233 14.1291 267 0.0000 0.521638 14.1945 268 0.0000 0.524473 14.2716 269 0.0000 0.529349 14.4043 270 0.0000 0.537740 14.6327 271 0.0000 0.538554 14.6548 272 0.0000 0.543789 14.7972 273 0.0000 0.547261 14.8917 274 0.0000 0.557373 15.1669 275 0.0000 0.561751 15.2860 276 0.0000 0.561859 15.2890 277 0.0000 0.565919 15.3994 278 0.0000 0.569830 15.5059 279 0.0000 0.579633 15.7726 280 0.0000 0.585729 15.9385 281 0.0000 0.587521 15.9873 282 0.0000 0.593615 16.1531 283 0.0000 0.595574 16.2064 284 0.0000 0.595984 16.2176 285 0.0000 0.601298 16.3621 286 0.0000 0.602288 16.3891 287 0.0000 0.606583 16.5060 288 0.0000 0.609916 16.5967 289 0.0000 0.610167 16.6035 290 0.0000 0.614050 16.7091 291 0.0000 0.616375 16.7724 292 0.0000 0.618768 16.8375 293 0.0000 0.620288 16.8789 294 0.0000 0.623274 16.9601 295 0.0000 0.624949 17.0057 296 0.0000 0.627168 17.0661 297 0.0000 0.630579 17.1589 298 0.0000 0.634300 17.2602 299 0.0000 0.636689 17.3252 300 0.0000 0.638523 17.3751 301 0.0000 0.640714 17.4347 302 0.0000 0.641110 17.4455 303 0.0000 0.643533 17.5114 304 0.0000 0.645997 17.5785 305 0.0000 0.647047 17.6070 306 0.0000 0.649714 17.6796 307 0.0000 0.651938 17.7401 308 0.0000 0.654213 17.8020 309 0.0000 0.656942 17.8763 310 0.0000 0.658191 17.9103 311 0.0000 0.660326 17.9684 312 0.0000 0.663581 18.0570 313 0.0000 0.666002 18.1228 314 0.0000 0.668311 18.1857 315 0.0000 0.669453 18.2167 316 0.0000 0.670933 18.2570 317 0.0000 0.674797 18.3622 318 0.0000 0.677065 18.4239 319 0.0000 0.678858 18.4727 320 0.0000 0.680022 18.5043 321 0.0000 0.684972 18.6390 322 0.0000 0.687102 18.6970 323 0.0000 0.688439 18.7334 324 0.0000 0.691212 18.8088 325 0.0000 0.693448 18.8697 326 0.0000 0.696231 18.9454 327 0.0000 0.696985 18.9659 328 0.0000 0.698425 19.0051 329 0.0000 0.701536 19.0898 330 0.0000 0.703435 19.1415 331 0.0000 0.705636 19.2013 332 0.0000 0.708046 19.2669 333 0.0000 0.711493 19.3607 334 0.0000 0.714107 19.4318 335 0.0000 0.727487 19.7959 336 0.0000 0.730725 19.8840 337 0.0000 0.735325 20.0092 338 0.0000 0.736374 20.0377 339 0.0000 0.740723 20.1561 340 0.0000 0.742455 20.2032 341 0.0000 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2.4722 165 0.0000 0.093167 2.5352 166 0.0000 0.094100 2.5606 167 0.0000 0.095732 2.6050 168 0.0000 0.097483 2.6527 169 0.0000 0.098964 2.6929 170 0.0000 0.100876 2.7450 171 0.0000 0.102264 2.7828 172 0.0000 0.104895 2.8543 173 0.0000 0.105387 2.8677 174 0.0000 0.108207 2.9445 175 0.0000 0.114121 3.1054 176 0.0000 0.116398 3.1673 177 0.0000 0.117118 3.1869 178 0.0000 0.118008 3.2112 179 0.0000 0.119389 3.2487 180 0.0000 0.120159 3.2697 181 0.0000 0.125320 3.4101 182 0.0000 0.127829 3.4784 183 0.0000 0.129740 3.5304 184 0.0000 0.132686 3.6106 185 0.0000 0.134513 3.6603 186 0.0000 0.136346 3.7102 187 0.0000 0.141607 3.8533 188 0.0000 0.144733 3.9384 189 0.0000 0.146299 3.9810 190 0.0000 0.149517 4.0686 191 0.0000 0.152482 4.1493 192 0.0000 0.153740 4.1835 193 0.0000 0.155378 4.2281 194 0.0000 0.156133 4.2486 195 0.0000 0.163051 4.4368 196 0.0000 0.164298 4.4708 197 0.0000 0.166096 4.5197 198 0.0000 0.169149 4.6028 199 0.0000 0.171647 4.6707 200 0.0000 0.174061 4.7364 201 0.0000 0.177933 4.8418 202 0.0000 0.180521 4.9122 203 0.0000 0.182188 4.9576 204 0.0000 0.185800 5.0559 205 0.0000 0.189334 5.1520 206 0.0000 0.190564 5.1855 207 0.0000 0.195423 5.3177 208 0.0000 0.197602 5.3770 209 0.0000 0.200395 5.4530 210 0.0000 0.203815 5.5461 211 0.0000 0.218115 5.9352 212 0.0000 0.229141 6.2352 213 0.0000 0.231475 6.2988 214 0.0000 0.232811 6.3351 215 0.0000 0.245320 6.6755 216 0.0000 0.246955 6.7200 217 0.0000 0.265590 7.2271 218 0.0000 0.276755 7.5309 219 0.0000 0.279520 7.6061 220 0.0000 0.285705 7.7744 221 0.0000 0.286808 7.8045 222 0.0000 0.300150 8.1675 223 0.0000 0.303213 8.2508 224 0.0000 0.315854 8.5948 225 0.0000 0.316995 8.6259 226 0.0000 0.324788 8.8379 227 0.0000 0.330938 9.0053 228 0.0000 0.340600 9.2682 229 0.0000 0.346138 9.4189 230 0.0000 0.347689 9.4611 231 0.0000 0.362832 9.8732 232 0.0000 0.366406 9.9704 233 0.0000 0.368734 10.0338 234 0.0000 0.374083 10.1793 235 0.0000 0.382811 10.4168 236 0.0000 0.387525 10.5451 237 0.0000 0.391325 10.6485 238 0.0000 0.394474 10.7342 239 0.0000 0.399974 10.8838 240 0.0000 0.403686 10.9848 241 0.0000 0.407873 11.0988 242 0.0000 0.411397 11.1947 243 0.0000 0.412020 11.2116 244 0.0000 0.414574 11.2811 245 0.0000 0.422809 11.5052 246 0.0000 0.428404 11.6575 247 0.0000 0.432896 11.7797 248 0.0000 0.435572 11.8525 249 0.0000 0.444427 12.0935 250 0.0000 0.446558 12.1515 251 0.0000 0.453196 12.3321 252 0.0000 0.458431 12.4745 253 0.0000 0.461674 12.5628 254 0.0000 0.464715 12.6456 255 0.0000 0.470163 12.7938 256 0.0000 0.475460 12.9379 257 0.0000 0.480314 13.0700 258 0.0000 0.481784 13.1100 259 0.0000 0.488859 13.3025 260 0.0000 0.498549 13.5662 261 0.0000 0.500715 13.6251 262 0.0000 0.508932 13.8487 263 0.0000 0.515317 14.0225 264 0.0000 0.516685 14.0597 265 0.0000 0.519940 14.1483 266 0.0000 0.520319 14.1586 267 0.0000 0.522754 14.2249 268 0.0000 0.526032 14.3141 269 0.0000 0.531986 14.4761 270 0.0000 0.539113 14.6700 271 0.0000 0.539523 14.6812 272 0.0000 0.545838 14.8530 273 0.0000 0.549663 14.9571 274 0.0000 0.558990 15.2109 275 0.0000 0.563090 15.3224 276 0.0000 0.565009 15.3747 277 0.0000 0.569749 15.5037 278 0.0000 0.570912 15.5353 279 0.0000 0.580320 15.7913 280 0.0000 0.586558 15.9610 281 0.0000 0.589413 16.0387 282 0.0000 0.595552 16.2058 283 0.0000 0.596397 16.2288 284 0.0000 0.596692 16.2368 285 0.0000 0.602084 16.3835 286 0.0000 0.603015 16.4089 287 0.0000 0.607561 16.5326 288 0.0000 0.611078 16.6283 289 0.0000 0.611392 16.6368 290 0.0000 0.615400 16.7459 291 0.0000 0.616818 16.7845 292 0.0000 0.619898 16.8683 293 0.0000 0.621090 16.9007 294 0.0000 0.624249 16.9867 295 0.0000 0.626410 17.0455 296 0.0000 0.628460 17.1013 297 0.0000 0.632011 17.1979 298 0.0000 0.635102 17.2820 299 0.0000 0.637273 17.3411 300 0.0000 0.639111 17.3911 301 0.0000 0.642137 17.4734 302 0.0000 0.642347 17.4791 303 0.0000 0.644418 17.5355 304 0.0000 0.646798 17.6003 305 0.0000 0.648355 17.6426 306 0.0000 0.650749 17.7078 307 0.0000 0.652792 17.7634 308 0.0000 0.654744 17.8165 309 0.0000 0.657440 17.8899 310 0.0000 0.658852 17.9283 311 0.0000 0.660951 17.9854 312 0.0000 0.664366 18.0783 313 0.0000 0.666615 18.1395 314 0.0000 0.669274 18.2119 315 0.0000 0.670139 18.2354 316 0.0000 0.671309 18.2672 317 0.0000 0.675246 18.3744 318 0.0000 0.677532 18.4366 319 0.0000 0.679309 18.4849 320 0.0000 0.681131 18.5345 321 0.0000 0.685390 18.6504 322 0.0000 0.687674 18.7126 323 0.0000 0.689227 18.7548 324 0.0000 0.692422 18.8418 325 0.0000 0.694111 18.8877 326 0.0000 0.696758 18.9597 327 0.0000 0.697971 18.9928 328 0.0000 0.699106 19.0237 329 0.0000 0.703082 19.1318 330 0.0000 0.704411 19.1680 331 0.0000 0.707259 19.2455 332 0.0000 0.709079 19.2950 333 0.0000 0.713066 19.4035 334 0.0000 0.715715 19.4756 335 0.0000 0.728740 19.8300 336 0.0000 0.731606 19.9080 337 0.0000 0.736260 20.0346 338 0.0000 0.737054 20.0563 339 0.0000 0.742718 20.2104 340 0.0000 0.744560 20.2605 341 0.0000 0.752182 20.4679 342 0.0000 0.760191 20.6859 343 0.0000 0.765897 20.8411 344 0.0000 0.768566 20.9137 345 0.0000 0.776306 21.1244 346 0.0000 0.777811 21.1653 347 0.0000 0.790953 21.5229 348 0.0000 0.792456 21.5638 349 0.0000 0.801226 21.8025 350 0.0000 0.805984 21.9319 351 0.0000 0.809439 22.0260 352 0.0000 0.815812 22.1994 353 0.0000 0.820972 22.3398 354 0.0000 0.831347 22.6221 355 0.0000 0.838374 22.8133 356 0.0000 0.842590 22.9280 357 0.0000 0.850913 23.1545 358 0.0000 0.860113 23.4049 359 0.0000 0.862892 23.4805 360 0.0000 0.866875 23.5889 361 0.0000 0.871229 23.7073 362 0.0000 0.874918 23.8077 363 0.0000 0.886570 24.1248 364 0.0000 0.901858 24.5408 365 0.0000 0.914349 24.8807 366 0.0000 0.920010 25.0348 367 0.0000 0.922838 25.1117 368 0.0000 0.932403 25.3720 369 0.0000 0.937778 25.5182 370 0.0000 0.942160 25.6375 371 0.0000 0.953973 25.9589 372 0.0000 0.956199 26.0195 373 0.0000 0.962842 26.2003 374 0.0000 0.963903 26.2291 375 0.0000 0.970280 26.4027 376 0.0000 0.979664 26.6580 377 0.0000 0.986520 26.8446 378 0.0000 0.994092 27.0506 379 0.0000 1.001759 27.2592 380 0.0000 1.010847 27.5065 381 0.0000 1.020560 27.7708 382 0.0000 1.025242 27.8982 383 0.0000 1.032045 28.0834 384 0.0000 1.034866 28.1601 385 0.0000 1.053626 28.6706 386 0.0000 1.064020 28.9535 387 0.0000 1.073636 29.2151 388 0.0000 1.076648 29.2971 389 0.0000 1.086015 29.5520 390 0.0000 1.091460 29.7001 391 0.0000 1.102113 29.9900 392 0.0000 1.121270 30.5113 393 0.0000 1.132361 30.8131 394 0.0000 1.135053 30.8864 395 0.0000 1.139006 30.9939 396 0.0000 1.144331 31.1388 397 0.0000 1.154190 31.4071 398 0.0000 1.156625 31.4734 399 0.0000 1.176034 32.0015 400 0.0000 1.177022 32.0284 401 0.0000 1.185553 32.2605 402 0.0000 1.195867 32.5412 403 0.0000 1.212080 32.9824 404 0.0000 1.218414 33.1547 405 0.0000 1.225187 33.3390 406 0.0000 1.246536 33.9200 407 0.0000 1.250742 34.0344 408 0.0000 1.259997 34.2863 409 0.0000 1.271934 34.6111 410 0.0000 1.275384 34.7050 411 0.0000 1.287228 35.0272 412 0.0000 1.301301 35.4102 413 0.0000 1.307989 35.5922 414 0.0000 1.317976 35.8639 415 0.0000 1.320601 35.9354 416 0.0000 1.340489 36.4766 417 0.0000 1.352552 36.8048 418 0.0000 1.358777 36.9742 419 0.0000 1.367229 37.2042 420 0.0000 1.369026 37.2531 421 0.0000 1.391353 37.8606 422 0.0000 1.401877 38.1470 423 0.0000 1.406244 38.2658 424 0.0000 1.429087 38.8874 425 0.0000 1.443295 39.2741 426 0.0000 1.449151 39.4334 427 0.0000 1.461830 39.7784 428 0.0000 1.467363 39.9290 429 0.0000 1.479684 40.2643 430 0.0000 1.490276 40.5525 431 0.0000 1.498687 40.7814 432 0.0000 1.507785 41.0289 433 0.0000 1.518885 41.3310 434 0.0000 1.520762 41.3820 435 0.0000 1.527723 41.5715 436 0.0000 1.533666 41.7332 437 0.0000 1.545422 42.0531 438 0.0000 1.572542 42.7910 439 0.0000 1.591827 43.3158 440 0.0000 1.600171 43.5429 441 0.0000 1.605314 43.6828 442 0.0000 1.615763 43.9671 443 0.0000 1.637281 44.5527 444 0.0000 1.645656 44.7806 445 0.0000 1.659812 45.1658 446 0.0000 1.686405 45.8894 447 0.0000 1.710254 46.5384 448 0.0000 1.713219 46.6191 449 0.0000 1.717342 46.7312 450 0.0000 1.727540 47.0088 451 0.0000 1.737058 47.2677 452 0.0000 1.740948 47.3736 453 0.0000 1.743615 47.4462 454 0.0000 1.748023 47.5661 455 0.0000 1.758543 47.8524 456 0.0000 1.778388 48.3924 457 0.0000 1.786550 48.6145 458 0.0000 1.789842 48.7041 459 0.0000 1.811221 49.2858 460 0.0000 1.815587 49.4046 461 0.0000 1.821510 49.5658 462 0.0000 1.836190 49.9653 463 0.0000 1.842535 50.1379 464 0.0000 1.849027 50.3146 465 0.0000 1.856201 50.5098 466 0.0000 1.863291 50.7027 467 0.0000 1.869121 50.8614 468 0.0000 1.875908 51.0460 469 0.0000 1.890397 51.4403 470 0.0000 1.892013 51.4843 471 0.0000 1.895633 51.5828 472 0.0000 1.898639 51.6646 473 0.0000 1.900832 51.7243 474 0.0000 1.905397 51.8485 475 0.0000 1.916606 52.1535 476 0.0000 1.922545 52.3151 477 0.0000 1.924073 52.3567 478 0.0000 1.928746 52.4838 479 0.0000 1.932103 52.5752 480 0.0000 1.950790 53.0837 481 0.0000 1.956430 53.2372 482 0.0000 1.961801 53.3833 483 0.0000 1.970474 53.6193 484 0.0000 1.975842 53.7654 485 0.0000 1.977581 53.8127 486 0.0000 1.982767 53.9538 487 0.0000 1.984511 54.0013 488 0.0000 1.990795 54.1723 489 0.0000 1.992742 54.2253 490 0.0000 1.995683 54.3053 491 0.0000 1.998061 54.3700 492 0.0000 2.017420 54.8968 493 0.0000 2.018250 54.9194 494 0.0000 2.022517 55.0355 495 0.0000 2.024800 55.0976 496 0.0000 2.033673 55.3390 497 0.0000 2.043642 55.6103 498 0.0000 2.051077 55.8127 499 0.0000 2.056888 55.9708 500 0.0000 2.062055 56.1114 501 0.0000 2.064708 56.1836 502 0.0000 2.066278 56.2263 503 0.0000 2.074538 56.4511 504 0.0000 2.077379 56.5283 505 0.0000 2.079224 56.5786 506 0.0000 2.081352 56.6365 507 0.0000 2.082080 56.6563 508 0.0000 2.082702 56.6732 509 0.0000 2.087784 56.8115 510 0.0000 2.091006 56.8992 511 0.0000 2.092389 56.9368 512 0.0000 2.095907 57.0325 513 0.0000 2.098228 57.0957 514 0.0000 2.102639 57.2157 515 0.0000 2.104581 57.2686 516 0.0000 2.110355 57.4257 517 0.0000 2.112125 57.4739 518 0.0000 2.118959 57.6598 519 0.0000 2.128348 57.9153 520 0.0000 2.132239 58.0212 521 0.0000 2.135738 58.1164 522 0.0000 2.148860 58.4734 523 0.0000 2.149355 58.4869 524 0.0000 2.151190 58.5369 525 0.0000 2.163112 58.8613 526 0.0000 2.177466 59.2519 527 0.0000 2.207887 60.0796 528 0.0000 2.220911 60.4341 529 0.0000 2.221901 60.4610 530 0.0000 2.230736 60.7014 531 0.0000 2.243963 61.0613 532 0.0000 2.247827 61.1665 533 0.0000 2.249885 61.2225 534 0.0000 2.271841 61.8199 535 0.0000 2.275795 61.9275 536 0.0000 2.288171 62.2643 537 0.0000 2.291726 62.3610 538 0.0000 2.298544 62.5466 539 0.0000 2.307809 62.7987 540 0.0000 2.308986 62.8307 541 0.0000 2.318846 63.0990 542 0.0000 2.331516 63.4438 543 0.0000 2.345273 63.8181 544 0.0000 2.349776 63.9407 545 0.0000 2.365912 64.3798 546 0.0000 2.391675 65.0808 547 0.0000 2.395465 65.1839 548 0.0000 2.440016 66.3962 549 0.0000 2.443779 66.4986 550 0.0000 2.445577 66.5475 551 0.0000 2.450632 66.6851 552 0.0000 2.463076 67.0237 553 0.0000 2.470201 67.2176 554 0.0000 2.480691 67.5030 555 0.0000 2.483818 67.5881 556 0.0000 2.505464 68.1771 557 0.0000 2.507366 68.2289 558 0.0000 2.511453 68.3401 559 0.0000 2.518228 68.5245 560 0.0000 2.521138 68.6037 561 0.0000 2.524863 68.7050 562 0.0000 2.527783 68.7845 563 0.0000 2.557921 69.6046 564 0.0000 2.576015 70.0969 565 0.0000 2.581044 70.2338 566 0.0000 2.608140 70.9711 567 0.0000 2.623107 71.3784 568 0.0000 2.630649 71.5836 569 0.0000 2.648670 72.0740 570 0.0000 2.657689 72.3194 571 0.0000 2.668964 72.6262 572 0.0000 2.686159 73.0941 573 0.0000 2.689362 73.1813 574 0.0000 2.698811 73.4384 575 0.0000 2.716692 73.9250 576 0.0000 2.729563 74.2752 577 0.0000 2.741941 74.6120 578 0.0000 2.749351 74.8136 579 0.0000 2.755113 74.9704 580 0.0000 2.759509 75.0900 581 0.0000 2.760836 75.1262 582 0.0000 2.780299 75.6558 583 0.0000 2.798946 76.1632 584 0.0000 2.820290 76.7440 585 0.0000 2.844434 77.4010 586 0.0000 2.863644 77.9237 587 0.0000 2.882945 78.4489 588 0.0000 2.932594 79.7999 589 0.0000 2.935953 79.8914 590 0.0000 2.945687 80.1562 591 0.0000 2.954838 80.4052 592 0.0000 2.961121 80.5762 593 0.0000 2.981074 81.1192 594 0.0000 2.995590 81.5142 595 0.0000 3.005195 81.7755 596 0.0000 3.028143 82.4000 597 0.0000 3.099668 84.3462 598 0.0000 3.101931 84.4078 599 0.0000 3.114629 84.7534 600 0.0000 3.129592 85.1605 601 0.0000 3.179885 86.5291 602 0.0000 3.192436 86.8706 603 0.0000 3.207602 87.2833 604 0.0000 3.214243 87.4640 605 0.0000 3.221836 87.6706 606 0.0000 3.230520 87.9069 607 0.0000 3.235234 88.0352 608 0.0000 3.241683 88.2107 609 0.0000 3.306651 89.9785 610 0.0000 3.569061 97.1191 611 0.0000 3.677358 100.0660 612 0.0000 3.691335 100.4463 613 0.0000 3.732003 101.5530 614 0.0000 3.772975 102.6679 615 0.0000 3.786808 103.0443 616 0.0000 3.813600 103.7733 617 0.0000 3.943188 107.2996 618 0.0000 3.949035 107.4587 619 0.0000 4.000529 108.8599 620 0.0000 4.005308 108.9900 621 0.0000 4.062371 110.5427 622 0.0000 4.065332 110.6233 623 0.0000 4.069842 110.7460 624 0.0000 4.074815 110.8814 625 0.0000 4.094437 111.4153 626 0.0000 4.105146 111.7067 627 0.0000 4.122018 112.1658 628 0.0000 4.134822 112.5142 629 0.0000 4.139008 112.6281 630 0.0000 4.207556 114.4934 631 0.0000 4.218098 114.7803 632 0.0000 4.221314 114.8678 633 0.0000 4.236224 115.2735 634 0.0000 4.255380 115.7948 635 0.0000 4.264516 116.0434 636 0.0000 4.320665 117.5713 637 0.0000 4.321194 117.5857 638 0.0000 4.324783 117.6833 639 0.0000 4.479044 121.8810 640 0.0000 4.481284 121.9419 641 0.0000 4.489052 122.1533 642 0.0000 4.591615 124.9442 643 0.0000 4.623514 125.8122 644 0.0000 4.653116 126.6177 645 0.0000 4.655119 126.6722 646 0.0000 4.676549 127.2554 647 0.0000 4.687526 127.5541 648 0.0000 4.723132 128.5230 649 0.0000 4.733678 128.8099 650 0.0000 4.742804 129.0583 651 0.0000 4.751608 129.2978 652 0.0000 4.786102 130.2365 653 0.0000 4.796133 130.5094 654 0.0000 4.935564 134.3035 655 0.0000 4.954334 134.8143 656 0.0000 4.970030 135.2414 657 0.0000 4.997305 135.9836 658 0.0000 5.000481 136.0700 659 0.0000 5.065376 137.8359 660 0.0000 5.071191 137.9941 661 0.0000 5.081700 138.2801 662 0.0000 5.117267 139.2479 663 0.0000 5.131660 139.6396 664 0.0000 5.137629 139.8020 665 0.0000 5.156903 140.3265 666 0.0000 5.194287 141.3437 667 0.0000 5.235647 142.4692 668 0.0000 5.240807 142.6096 669 0.0000 5.349278 145.5612 670 0.0000 5.379439 146.3820 671 0.0000 5.439030 148.0035 672 0.0000 6.080082 165.4474 673 0.0000 6.318819 171.9438 674 0.0000 6.473963 176.1655 675 0.0000 6.499516 176.8608 676 0.0000 6.799627 185.0273 677 0.0000 6.951072 189.1483 678 0.0000 8.400345 228.5850 679 0.0000 8.404563 228.6998 680 0.0000 8.407217 228.7720 681 0.0000 8.426548 229.2980 682 0.0000 8.430446 229.4041 683 0.0000 8.435004 229.5281 684 0.0000 8.496421 231.1994 685 0.0000 8.502501 231.3648 686 0.0000 8.632394 234.8994 687 0.0000 9.193615 250.1710 688 0.0000 9.200152 250.3489 689 0.0000 9.211071 250.6460 690 0.0000 9.371119 255.0011 691 0.0000 9.377985 255.1879 692 0.0000 9.522636 259.1241 693 0.0000 9.662179 262.9213 694 0.0000 31.986443 870.3954 695 0.0000 32.026881 871.4957 696 0.0000 32.049069 872.0995 697 0.0000 32.147029 874.7651 698 0.0000 43.799831 1191.8540 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.517656 3.331335 1 O : -0.437778 0.247012 2 H : 0.329655 0.004555 3 N : -0.668679 0.107753 4 N : -0.781979 0.140787 5 N : -0.743154 0.128030 6 N : -0.906669 -0.110921 7 C : 0.167019 0.007049 8 H : 0.156259 -0.008466 9 H : 0.151903 0.000028 10 C : 0.089916 -0.006509 11 H : 0.149555 0.003597 12 H : 0.157536 0.006051 13 C : 0.459638 -0.004358 14 N : -0.292137 0.019584 15 C : -0.239245 -0.001313 16 H : 0.192757 0.000046 17 H : 0.157856 0.001033 18 H : 0.170505 0.001070 19 C : -0.207011 0.000593 20 H : 0.169911 -0.000003 21 H : 0.157062 0.000937 22 H : 0.165562 0.000804 23 N : -0.289313 0.027332 24 C : -0.208190 -0.000265 25 H : 0.171863 -0.000013 26 H : 0.157366 0.001279 27 H : 0.160832 0.001859 28 C : -0.235470 -0.000953 29 H : 0.217806 0.000750 30 H : 0.165613 0.001789 31 H : 0.160277 0.000357 32 C : 0.168685 0.006442 33 H : 0.158366 -0.009381 34 H : 0.153167 0.000065 35 C : 0.090507 -0.004390 36 H : 0.154069 0.002773 37 H : 0.162386 0.003986 38 C : 0.427726 -0.002568 39 N : -0.277321 0.019838 40 C : -0.237357 -0.001349 41 H : 0.189500 0.000050 42 H : 0.167030 0.001074 43 H : 0.176970 0.001198 44 C : -0.217186 0.000189 45 H : 0.177292 -0.000008 46 H : 0.164202 0.000832 47 H : 0.175575 0.001040 48 N : -0.382641 0.027508 49 C : -0.207218 -0.000739 50 H : 0.176120 0.000028 51 H : 0.162469 0.001466 52 H : 0.174207 0.001496 53 C : -0.252134 -0.001346 54 H : 0.235134 0.000566 55 H : 0.172853 0.001456 56 H : 0.176320 0.001571 57 C : 0.177055 0.006622 58 H : 0.156522 -0.008196 59 H : 0.150049 0.000132 60 C : 0.075362 -0.005958 61 H : 0.154249 0.003251 62 H : 0.159051 0.005576 63 C : 0.444945 -0.003031 64 N : -0.290863 0.015056 65 C : -0.226792 -0.001183 66 H : 0.176660 0.000029 67 H : 0.160128 0.000729 68 H : 0.167095 0.000828 69 C : -0.207692 0.000723 70 H : 0.169153 -0.000026 71 H : 0.155799 0.000464 72 H : 0.164490 0.000620 73 N : -0.285336 0.027343 74 C : -0.216380 -0.000330 75 H : 0.177055 -0.000023 76 H : 0.156676 0.001182 77 H : 0.162563 0.001869 78 C : -0.237477 -0.001378 79 H : 0.222469 0.000941 80 H : 0.170706 0.001523 81 H : 0.158870 0.000612 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.738583 s : 6.738583 pz : 4.144633 p : 12.545569 px : 4.255040 py : 4.145896 dz2 : 1.060761 d : 6.184538 dxz : 1.167411 dyz : 1.282224 dx2y2 : 1.350990 dxy : 1.323151 f0 : 0.004636 f : 0.013542 f+1 : 0.002333 f-1 : 0.002756 f+2 : 0.000309 f-2 : 0.000322 f+3 : 0.001786 f-3 : 0.001400 g0 : 0.000043 g : 0.000113 g+1 : 0.000017 g-1 : 0.000021 g+2 : 0.000006 g-2 : 0.000005 g+3 : 0.000003 g-3 : 0.000001 g+4 : 0.000009 g-4 : 0.000009 1 O s : 3.790703 s : 3.790703 pz : 1.460318 p : 4.624915 px : 1.466026 py : 1.698571 dz2 : 0.005816 d : 0.020825 dxz : 0.004526 dyz : 0.003441 dx2y2 : 0.004052 dxy : 0.002989 f0 : 0.000357 f : 0.001335 f+1 : 0.000146 f-1 : 0.000220 f+2 : 0.000183 f-2 : 0.000105 f+3 : 0.000128 f-3 : 0.000197 2 H s : 0.618061 s : 0.618061 pz : 0.013992 p : 0.052284 px : 0.023355 py : 0.014937 3 N s : 3.593011 s : 3.593011 pz : 1.157690 p : 4.019388 px : 1.299194 py : 1.562504 dz2 : 0.013153 d : 0.052476 dxz : 0.014497 dyz : 0.011336 dx2y2 : 0.006639 dxy : 0.006851 f0 : 0.000709 f : 0.003804 f+1 : 0.000706 f-1 : 0.000519 f+2 : 0.000639 f-2 : 0.000447 f+3 : 0.000357 f-3 : 0.000426 4 N s : 3.662765 s : 3.662765 pz : 1.174495 p : 4.062825 px : 1.579736 py : 1.308594 dz2 : 0.013552 d : 0.052650 dxz : 0.012697 dyz : 0.012981 dx2y2 : 0.007766 dxy : 0.005655 f0 : 0.000668 f : 0.003739 f+1 : 0.000570 f-1 : 0.000618 f+2 : 0.000510 f-2 : 0.000522 f+3 : 0.000390 f-3 : 0.000462 5 N s : 3.644671 s : 3.644671 pz : 1.171807 p : 4.042632 px : 1.445734 py : 1.425091 dz2 : 0.013202 d : 0.052102 dxz : 0.011304 dyz : 0.014257 dx2y2 : 0.005441 dxy : 0.007898 f0 : 0.000670 f : 0.003749 f+1 : 0.000522 f-1 : 0.000679 f+2 : 0.000418 f-2 : 0.000634 f+3 : 0.000377 f-3 : 0.000449 6 N s : 3.561374 s : 3.561374 pz : 1.444042 p : 4.242314 px : 1.399949 py : 1.398322 dz2 : 0.013867 d : 0.099711 dxz : 0.018034 dyz : 0.018099 dx2y2 : 0.024749 dxy : 0.024963 f0 : 0.000362 f : 0.003270 f+1 : 0.000495 f-1 : 0.000521 f+2 : 0.000306 f-2 : 0.000282 f+3 : 0.000668 f-3 : 0.000637 7 C s : 2.893055 s : 2.893055 pz : 1.043818 p : 2.890790 px : 1.004108 py : 0.842864 dz2 : 0.012509 d : 0.049135 dxz : 0.006362 dyz : 0.007495 dx2y2 : 0.009756 dxy : 0.013013 8 H s : 0.843741 s : 0.843741 9 H s : 0.848097 s : 0.848097 10 C s : 2.888551 s : 2.888551 pz : 0.824710 p : 2.969221 px : 1.073043 py : 1.071468 dz2 : 0.015653 d : 0.052313 dxz : 0.012769 dyz : 0.007831 dx2y2 : 0.008215 dxy : 0.007844 11 H s : 0.850445 s : 0.850445 12 H s : 0.842464 s : 0.842464 13 C s : 2.809625 s : 2.809625 pz : 0.905054 p : 2.622928 px : 0.831913 py : 0.885960 dz2 : 0.017106 d : 0.107809 dxz : 0.030555 dyz : 0.021071 dx2y2 : 0.018792 dxy : 0.020285 14 N s : 3.406367 s : 3.406367 pz : 1.548352 p : 3.856750 px : 1.124223 py : 1.184175 dz2 : 0.003046 d : 0.029020 dxz : 0.004356 dyz : 0.004157 dx2y2 : 0.008714 dxy : 0.008748 15 C s : 3.133496 s : 3.133496 pz : 1.085237 p : 3.062529 px : 0.910635 py : 1.066657 dz2 : 0.008847 d : 0.043220 dxz : 0.012896 dyz : 0.003650 dx2y2 : 0.009970 dxy : 0.007858 16 H s : 0.807243 s : 0.807243 17 H s : 0.842144 s : 0.842144 18 H s : 0.829495 s : 0.829495 19 C s : 3.130375 s : 3.130375 pz : 1.102280 p : 3.033641 px : 1.122725 py : 0.808636 dz2 : 0.007584 d : 0.042995 dxz : 0.007493 dyz : 0.009741 dx2y2 : 0.010619 dxy : 0.007560 20 H s : 0.830089 s : 0.830089 21 H s : 0.842938 s : 0.842938 22 H s : 0.834438 s : 0.834438 23 N s : 3.405761 s : 3.405761 pz : 1.163773 p : 3.854238 px : 1.139227 py : 1.551238 dz2 : 0.007246 d : 0.029313 dxz : 0.009003 dyz : 0.004097 dx2y2 : 0.004102 dxy : 0.004866 24 C s : 3.127093 s : 3.127093 pz : 0.858707 p : 3.038070 px : 1.086757 py : 1.092606 dz2 : 0.012272 d : 0.043027 dxz : 0.008220 dyz : 0.009849 dx2y2 : 0.008824 dxy : 0.003861 25 H s : 0.828137 s : 0.828137 26 H s : 0.842634 s : 0.842634 27 H s : 0.839168 s : 0.839168 28 C s : 3.150240 s : 3.150240 pz : 1.125395 p : 3.041805 px : 0.818590 py : 1.097821 dz2 : 0.008747 d : 0.043425 dxz : 0.006740 dyz : 0.004463 dx2y2 : 0.012079 dxy : 0.011397 29 H s : 0.782194 s : 0.782194 30 H s : 0.834387 s : 0.834387 31 H s : 0.839723 s : 0.839723 32 C s : 2.891362 s : 2.891362 pz : 1.044180 p : 2.890975 px : 0.794832 py : 1.051962 dz2 : 0.012089 d : 0.048978 dxz : 0.009878 dyz : 0.004308 dx2y2 : 0.016109 dxy : 0.006594 33 H s : 0.841634 s : 0.841634 34 H s : 0.846833 s : 0.846833 35 C s : 2.886145 s : 2.886145 pz : 0.822111 p : 2.971323 px : 1.078830 py : 1.070383 dz2 : 0.015665 d : 0.052024 dxz : 0.010131 dyz : 0.010041 dx2y2 : 0.011573 dxy : 0.004615 36 H s : 0.845931 s : 0.845931 37 H s : 0.837614 s : 0.837614 38 C s : 2.829275 s : 2.829275 pz : 0.882320 p : 2.635874 px : 0.904897 py : 0.848656 dz2 : 0.016166 d : 0.107126 dxz : 0.032833 dyz : 0.019801 dx2y2 : 0.016994 dxy : 0.021331 39 N s : 3.403737 s : 3.403737 pz : 1.529926 p : 3.844056 px : 1.129417 py : 1.184714 dz2 : 0.003091 d : 0.029528 dxz : 0.004698 dyz : 0.003988 dx2y2 : 0.008703 dxy : 0.009048 40 C s : 3.136628 s : 3.136628 pz : 1.092367 p : 3.057934 px : 1.144618 py : 0.820949 dz2 : 0.008536 d : 0.042795 dxz : 0.006304 dyz : 0.010192 dx2y2 : 0.010524 dxy : 0.007240 41 H s : 0.810500 s : 0.810500 42 H s : 0.832970 s : 0.832970 43 H s : 0.823030 s : 0.823030 44 C s : 3.135991 s : 3.135991 pz : 1.103387 p : 3.038619 px : 0.874824 py : 1.060407 dz2 : 0.007813 d : 0.042576 dxz : 0.013228 dyz : 0.003575 dx2y2 : 0.010242 dxy : 0.007717 45 H s : 0.822708 s : 0.822708 46 H s : 0.835798 s : 0.835798 47 H s : 0.824425 s : 0.824425 48 N s : 3.453234 s : 3.453234 pz : 1.159664 p : 3.900693 px : 1.530250 py : 1.210779 dz2 : 0.006944 d : 0.028714 dxz : 0.004887 dyz : 0.008408 dx2y2 : 0.004557 dxy : 0.003919 49 C s : 3.129595 s : 3.129595 pz : 0.851605 p : 3.035135 px : 1.063460 py : 1.120070 dz2 : 0.012423 d : 0.042488 dxz : 0.012521 dyz : 0.004695 dx2y2 : 0.006784 dxy : 0.006065 50 H s : 0.823880 s : 0.823880 51 H s : 0.837531 s : 0.837531 52 H s : 0.825793 s : 0.825793 53 C s : 3.162367 s : 3.162367 pz : 1.125773 p : 3.047217 px : 1.089144 py : 0.832299 dz2 : 0.009127 d : 0.042550 dxz : 0.005640 dyz : 0.004749 dx2y2 : 0.009855 dxy : 0.013179 54 H s : 0.764866 s : 0.764866 55 H s : 0.827147 s : 0.827147 56 H s : 0.823680 s : 0.823680 57 C s : 2.888925 s : 2.888925 pz : 1.039694 p : 2.885032 px : 0.968647 py : 0.876691 dz2 : 0.012080 d : 0.048988 dxz : 0.004774 dyz : 0.009496 dx2y2 : 0.008155 dxy : 0.014482 58 H s : 0.843478 s : 0.843478 59 H s : 0.849951 s : 0.849951 60 C s : 2.885113 s : 2.885113 pz : 0.828816 p : 2.987318 px : 1.069407 py : 1.089096 dz2 : 0.015629 d : 0.052207 dxz : 0.007818 dyz : 0.012672 dx2y2 : 0.004211 dxy : 0.011877 61 H s : 0.845751 s : 0.845751 62 H s : 0.840949 s : 0.840949 63 C s : 2.813591 s : 2.813591 pz : 0.904191 p : 2.633765 px : 0.883884 py : 0.845690 dz2 : 0.017849 d : 0.107699 dxz : 0.015900 dyz : 0.037104 dx2y2 : 0.022245 dxy : 0.014601 64 N s : 3.404699 s : 3.404699 pz : 1.542850 p : 3.857135 px : 1.214881 py : 1.099404 dz2 : 0.003118 d : 0.029029 dxz : 0.003800 dyz : 0.004710 dx2y2 : 0.008951 dxy : 0.008450 65 C s : 3.129353 s : 3.129353 pz : 1.082895 p : 3.054074 px : 0.918795 py : 1.052384 dz2 : 0.008714 d : 0.043365 dxz : 0.006187 dyz : 0.010740 dx2y2 : 0.005417 dxy : 0.012307 66 H s : 0.823340 s : 0.823340 67 H s : 0.839872 s : 0.839872 68 H s : 0.832905 s : 0.832905 69 C s : 3.130757 s : 3.130757 pz : 1.099813 p : 3.033906 px : 0.905695 py : 1.028397 dz2 : 0.007491 d : 0.043029 dxz : 0.005224 dyz : 0.012238 dx2y2 : 0.005599 dxy : 0.012476 70 H s : 0.830847 s : 0.830847 71 H s : 0.844201 s : 0.844201 72 H s : 0.835510 s : 0.835510 73 N s : 3.400850 s : 3.400850 pz : 1.148300 p : 3.855204 px : 1.435125 py : 1.271780 dz2 : 0.007294 d : 0.029282 dxz : 0.005857 dyz : 0.007413 dx2y2 : 0.004384 dxy : 0.004334 74 C s : 3.131933 s : 3.131933 pz : 0.864947 p : 3.041334 px : 1.115214 py : 1.061174 dz2 : 0.011518 d : 0.043113 dxz : 0.006689 dyz : 0.012457 dx2y2 : 0.003681 dxy : 0.008768 75 H s : 0.822945 s : 0.822945 76 H s : 0.843324 s : 0.843324 77 H s : 0.837437 s : 0.837437 78 C s : 3.150852 s : 3.150852 pz : 1.131881 p : 3.043254 px : 1.006731 py : 0.904641 dz2 : 0.008452 d : 0.043371 dxz : 0.004074 dyz : 0.007339 dx2y2 : 0.012144 dxy : 0.011362 79 H s : 0.777531 s : 0.777531 80 H s : 0.829294 s : 0.829294 81 H s : 0.841130 s : 0.841130 SPIN 0 Fes : 0.062730 s : 0.062730 pz : 0.015332 p : 0.036092 px : 0.007331 py : 0.013428 dz2 : 0.269065 d : 3.232263 dxz : 0.848339 dyz : 0.748856 dx2y2 : 0.677419 dxy : 0.688584 f0 : 0.000038 f : 0.000269 f+1 : 0.000157 f-1 : 0.000327 f+2 : 0.000005 f-2 : 0.000006 f+3 : -0.000275 f-3 : 0.000010 g0 : -0.000014 g : -0.000018 g+1 : -0.000003 g-1 : -0.000004 g+2 : 0.000002 g-2 : 0.000002 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000001 g-4 : -0.000000 1 O s : 0.005607 s : 0.005607 pz : -0.022894 p : 0.240428 px : 0.064779 py : 0.198543 dz2 : 0.000288 d : 0.000897 dxz : 0.000400 dyz : -0.000150 dx2y2 : 0.000184 dxy : 0.000175 f0 : 0.000017 f : 0.000079 f+1 : 0.000095 f-1 : 0.000005 f+2 : -0.000010 f-2 : -0.000001 f+3 : -0.000011 f-3 : -0.000016 2 H s : 0.003020 s : 0.003020 pz : -0.000084 p : 0.001535 px : 0.000118 py : 0.001500 3 N s : 0.018912 s : 0.018912 pz : 0.003392 p : 0.085445 px : 0.027044 py : 0.055009 dz2 : 0.000104 d : 0.003349 dxz : 0.000602 dyz : 0.000071 dx2y2 : 0.000737 dxy : 0.001836 f0 : 0.000021 f : 0.000047 f+1 : 0.000018 f-1 : 0.000004 f+2 : 0.000014 f-2 : 0.000012 f+3 : -0.000004 f-3 : -0.000018 4 N s : 0.021250 s : 0.021250 pz : 0.005824 p : 0.115864 px : 0.071991 py : 0.038048 dz2 : 0.000065 d : 0.003637 dxz : 0.000344 dyz : 0.000530 dx2y2 : 0.001662 dxy : 0.001038 f0 : 0.000019 f : 0.000036 f+1 : 0.000013 f-1 : 0.000014 f+2 : 0.000018 f-2 : 0.000012 f+3 : -0.000010 f-3 : -0.000030 5 N s : 0.021220 s : 0.021220 pz : 0.003407 p : 0.103396 px : 0.048569 py : 0.051419 dz2 : 0.000031 d : 0.003377 dxz : 0.000124 dyz : 0.000574 dx2y2 : 0.001619 dxy : 0.001028 f0 : 0.000017 f : 0.000039 f+1 : 0.000004 f-1 : 0.000018 f+2 : 0.000019 f-2 : 0.000015 f+3 : -0.000008 f-3 : -0.000027 6 N s : -0.012468 s : -0.012468 pz : -0.095185 p : -0.100412 px : -0.002591 py : -0.002636 dz2 : 0.000542 d : 0.001821 dxz : 0.000629 dyz : 0.000629 dx2y2 : 0.000005 dxy : 0.000016 f0 : 0.000029 f : 0.000138 f+1 : 0.000050 f-1 : 0.000049 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000003 7 C s : 0.000282 s : 0.000282 pz : 0.001176 p : 0.007382 px : 0.001910 py : 0.004295 dz2 : -0.000363 d : -0.000615 dxz : -0.000075 dyz : -0.000128 dx2y2 : -0.000030 dxy : -0.000018 8 H s : -0.008466 s : -0.008466 9 H s : 0.000028 s : 0.000028 10 C s : -0.001843 s : -0.001843 pz : -0.003858 p : -0.005586 px : -0.001522 py : -0.000206 dz2 : 0.000169 d : 0.000919 dxz : 0.000387 dyz : 0.000209 dx2y2 : 0.000038 dxy : 0.000117 11 H s : 0.003597 s : 0.003597 12 H s : 0.006051 s : 0.006051 13 C s : -0.001400 s : -0.001400 pz : -0.001648 p : -0.005116 px : 0.000689 py : -0.004157 dz2 : 0.000239 d : 0.002158 dxz : 0.000583 dyz : 0.000259 dx2y2 : 0.000540 dxy : 0.000538 14 N s : 0.001528 s : 0.001528 pz : 0.012730 p : 0.018072 px : 0.002685 py : 0.002657 dz2 : -0.000009 d : -0.000016 dxz : -0.000006 dyz : 0.000008 dx2y2 : -0.000018 dxy : 0.000009 15 C s : -0.000263 s : -0.000263 pz : -0.000300 p : -0.001206 px : -0.000673 py : -0.000234 dz2 : 0.000043 d : 0.000157 dxz : 0.000102 dyz : 0.000003 dx2y2 : 0.000010 dxy : -0.000001 16 H s : 0.000046 s : 0.000046 17 H s : 0.001033 s : 0.001033 18 H s : 0.001070 s : 0.001070 19 C s : -0.000139 s : -0.000139 pz : -0.000223 p : 0.000597 px : -0.000148 py : 0.000968 dz2 : 0.000012 d : 0.000135 dxz : 0.000021 dyz : 0.000084 dx2y2 : 0.000005 dxy : 0.000014 20 H s : -0.000003 s : -0.000003 21 H s : 0.000937 s : 0.000937 22 H s : 0.000804 s : 0.000804 23 N s : 0.001677 s : 0.001677 pz : 0.005752 p : 0.025715 px : 0.001914 py : 0.018049 dz2 : -0.000026 d : -0.000061 dxz : 0.000011 dyz : -0.000012 dx2y2 : -0.000022 dxy : -0.000012 24 C s : -0.000320 s : -0.000320 pz : 0.000362 p : -0.000151 px : -0.000244 py : -0.000269 dz2 : 0.000047 d : 0.000207 dxz : 0.000008 dyz : 0.000127 dx2y2 : 0.000020 dxy : 0.000005 25 H s : -0.000013 s : -0.000013 26 H s : 0.001279 s : 0.001279 27 H s : 0.001859 s : 0.001859 28 C s : -0.000347 s : -0.000347 pz : 0.000303 p : -0.000743 px : -0.001165 py : 0.000118 dz2 : 0.000002 d : 0.000137 dxz : 0.000021 dyz : -0.000008 dx2y2 : -0.000010 dxy : 0.000132 29 H s : 0.000750 s : 0.000750 30 H s : 0.001789 s : 0.001789 31 H s : 0.000357 s : 0.000357 32 C s : 0.000984 s : 0.000984 pz : 0.000664 p : 0.006128 px : 0.004622 py : 0.000842 dz2 : -0.000356 d : -0.000670 dxz : -0.000245 dyz : -0.000006 dx2y2 : -0.000063 dxy : -0.000001 33 H s : -0.009381 s : -0.009381 34 H s : 0.000065 s : 0.000065 35 C s : -0.001401 s : -0.001401 pz : -0.002491 p : -0.003681 px : 0.000493 py : -0.001682 dz2 : 0.000166 d : 0.000692 dxz : 0.000185 dyz : 0.000240 dx2y2 : 0.000110 dxy : -0.000009 36 H s : 0.002773 s : 0.002773 37 H s : 0.003986 s : 0.003986 38 C s : -0.001034 s : -0.001034 pz : -0.000268 p : -0.003435 px : -0.002489 py : -0.000679 dz2 : 0.000191 d : 0.001901 dxz : 0.000102 dyz : 0.000701 dx2y2 : 0.000201 dxy : 0.000705 39 N s : 0.001504 s : 0.001504 pz : 0.012796 p : 0.018363 px : 0.002875 py : 0.002692 dz2 : -0.000010 d : -0.000029 dxz : 0.000013 dyz : -0.000011 dx2y2 : -0.000014 dxy : -0.000007 40 C s : -0.000281 s : -0.000281 pz : -0.000351 p : -0.001235 px : -0.000144 py : -0.000741 dz2 : 0.000040 d : 0.000167 dxz : 0.000025 dyz : 0.000094 dx2y2 : 0.000003 dxy : 0.000005 41 H s : 0.000050 s : 0.000050 42 H s : 0.001074 s : 0.001074 43 H s : 0.001198 s : 0.001198 44 C s : -0.000172 s : -0.000172 pz : -0.000293 p : 0.000221 px : 0.000448 py : 0.000066 dz2 : 0.000017 d : 0.000140 dxz : 0.000108 dyz : 0.000002 dx2y2 : 0.000005 dxy : 0.000008 45 H s : -0.000008 s : -0.000008 46 H s : 0.000832 s : 0.000832 47 H s : 0.001040 s : 0.001040 48 N s : 0.001187 s : 0.001187 pz : 0.004202 p : 0.026382 px : 0.019324 py : 0.002855 dz2 : -0.000017 d : -0.000060 dxz : -0.000013 dyz : 0.000004 dx2y2 : -0.000023 dxy : -0.000012 49 C s : -0.000309 s : -0.000309 pz : -0.000170 p : -0.000630 px : -0.000363 py : -0.000098 dz2 : 0.000054 d : 0.000200 dxz : 0.000111 dyz : 0.000006 dx2y2 : 0.000020 dxy : 0.000010 50 H s : 0.000028 s : 0.000028 51 H s : 0.001466 s : 0.001466 52 H s : 0.001496 s : 0.001496 53 C s : -0.000383 s : -0.000383 pz : -0.000084 p : -0.001140 px : -0.000142 py : -0.000914 dz2 : 0.000004 d : 0.000177 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000039 dxy : 0.000130 54 H s : 0.000566 s : 0.000566 55 H s : 0.001456 s : 0.001456 56 H s : 0.001571 s : 0.001571 57 C s : 0.000440 s : 0.000440 pz : 0.000785 p : 0.006777 px : 0.002104 py : 0.003887 dz2 : -0.000340 d : -0.000595 dxz : -0.000031 dyz : -0.000170 dx2y2 : 0.000009 dxy : -0.000064 58 H s : -0.008196 s : -0.008196 59 H s : 0.000132 s : 0.000132 60 C s : -0.001709 s : -0.001709 pz : -0.003656 p : -0.005084 px : -0.001324 py : -0.000105 dz2 : 0.000187 d : 0.000836 dxz : 0.000219 dyz : 0.000292 dx2y2 : 0.000029 dxy : 0.000109 61 H s : 0.003251 s : 0.003251 62 H s : 0.005576 s : 0.005576 63 C s : -0.000995 s : -0.000995 pz : -0.000797 p : -0.004030 px : -0.003623 py : 0.000389 dz2 : 0.000221 d : 0.001994 dxz : 0.000628 dyz : 0.000168 dx2y2 : 0.000884 dxy : 0.000093 64 N s : 0.001300 s : 0.001300 pz : 0.008984 p : 0.013770 px : 0.002191 py : 0.002596 dz2 : -0.000005 d : -0.000014 dxz : -0.000001 dyz : 0.000010 dx2y2 : 0.000009 dxy : -0.000028 65 C s : -0.000206 s : -0.000206 pz : -0.000340 p : -0.001104 px : -0.000473 py : -0.000290 dz2 : 0.000035 d : 0.000127 dxz : 0.000028 dyz : 0.000055 dx2y2 : -0.000000 dxy : 0.000009 66 H s : 0.000029 s : 0.000029 67 H s : 0.000729 s : 0.000729 68 H s : 0.000828 s : 0.000828 69 C s : -0.000074 s : -0.000074 pz : -0.000241 p : 0.000700 px : 0.000865 py : 0.000076 dz2 : 0.000008 d : 0.000097 dxz : 0.000030 dyz : 0.000045 dx2y2 : 0.000015 dxy : -0.000001 70 H s : -0.000026 s : -0.000026 71 H s : 0.000464 s : 0.000464 72 H s : 0.000620 s : 0.000620 73 N s : 0.001634 s : 0.001634 pz : 0.004768 p : 0.025774 px : 0.012513 py : 0.008493 dz2 : -0.000023 d : -0.000065 dxz : -0.000011 dyz : 0.000005 dx2y2 : -0.000012 dxy : -0.000023 74 C s : -0.000299 s : -0.000299 pz : 0.000187 p : -0.000235 px : 0.000088 py : -0.000510 dz2 : 0.000034 d : 0.000204 dxz : 0.000085 dyz : 0.000066 dx2y2 : 0.000000 dxy : 0.000018 75 H s : -0.000023 s : -0.000023 76 H s : 0.001182 s : 0.001182 77 H s : 0.001869 s : 0.001869 78 C s : -0.000378 s : -0.000378 pz : 0.000032 p : -0.001159 px : -0.000266 py : -0.000925 dz2 : 0.000005 d : 0.000158 dxz : -0.000003 dyz : 0.000019 dx2y2 : 0.000113 dxy : 0.000024 79 H s : 0.000941 s : 0.000941 80 H s : 0.001523 s : 0.001523 81 H s : 0.000612 s : 0.000612 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.376864 3.274083 1 O : -0.094492 0.256484 2 H : 0.157722 0.010314 3 N : -0.578825 0.109167 4 N : -0.581062 0.141440 5 N : -0.573610 0.129451 6 N : -0.621541 -0.084223 7 C : 0.083983 0.004850 8 H : 0.171104 -0.006681 9 H : 0.168548 -0.000043 10 C : 0.070488 -0.001846 11 H : 0.166507 0.002693 12 H : 0.151269 0.004748 13 C : 0.335378 0.002810 14 N : -0.010521 0.018108 15 C : -0.246752 -0.000564 16 H : 0.141119 0.000042 17 H : 0.139272 0.000862 18 H : 0.147245 0.000899 19 C : -0.245631 0.000794 20 H : 0.144821 0.000031 21 H : 0.136785 0.000779 22 H : 0.143903 0.000687 23 N : 0.009744 0.025012 24 C : -0.245538 0.000400 25 H : 0.143885 0.000016 26 H : 0.136652 0.001150 27 H : 0.142692 0.001529 28 C : -0.231669 -0.000482 29 H : 0.153828 0.000113 30 H : 0.136112 0.001014 31 H : 0.142601 0.000350 32 C : 0.083944 0.003461 33 H : 0.172745 -0.007287 34 H : 0.169716 0.000022 35 C : 0.070259 -0.001282 36 H : 0.168236 0.002040 37 H : 0.154527 0.003135 38 C : 0.335941 0.003278 39 N : 0.003120 0.018376 40 C : -0.245371 -0.000575 41 H : 0.141788 0.000036 42 H : 0.144082 0.000911 43 H : 0.151677 0.000999 44 C : -0.244915 0.000501 45 H : 0.146726 0.000016 46 H : 0.141550 0.000694 47 H : 0.149850 0.000848 48 N : -0.024947 0.025157 49 C : -0.251377 0.000001 50 H : 0.146635 0.000046 51 H : 0.137504 0.001239 52 H : 0.146656 0.001246 53 C : -0.238304 -0.000612 54 H : 0.155565 0.000041 55 H : 0.137673 0.001069 56 H : 0.148197 0.001245 57 C : 0.083932 0.004816 58 H : 0.171370 -0.006392 59 H : 0.169339 0.000053 60 C : 0.068403 -0.001723 61 H : 0.167864 0.002395 62 H : 0.152353 0.004412 63 C : 0.333569 0.002619 64 N : -0.012097 0.014010 65 C : -0.245608 -0.000616 66 H : 0.137908 0.000028 67 H : 0.140126 0.000614 68 H : 0.145978 0.000691 69 C : -0.245769 0.000717 70 H : 0.144640 0.000001 71 H : 0.135759 0.000393 72 H : 0.143606 0.000524 73 N : 0.008746 0.025065 74 C : -0.247005 0.000326 75 H : 0.143760 0.000010 76 H : 0.136562 0.001063 77 H : 0.142431 0.001528 78 C : -0.231008 -0.000861 79 H : 0.153141 0.000218 80 H : 0.140653 0.000988 81 H : 0.142713 0.000531 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.296700 s : 6.296700 pz : 4.346077 p : 13.033148 px : 4.340026 py : 4.347045 dz2 : 1.349101 d : 7.014153 dxz : 1.276638 dyz : 1.387615 dx2y2 : 1.508623 dxy : 1.492176 f0 : 0.013648 f : 0.032615 f+1 : 0.005192 f-1 : 0.005884 f+2 : 0.000776 f-2 : 0.000833 f+3 : 0.003788 f-3 : 0.002495 g0 : 0.000096 g : 0.000248 g+1 : 0.000035 g-1 : 0.000041 g+2 : 0.000012 g-2 : 0.000012 g+3 : 0.000008 g-3 : 0.000001 g+4 : 0.000021 g-4 : 0.000022 1 O s : 3.466712 s : 3.466712 pz : 1.480115 p : 4.583149 px : 1.479596 py : 1.623438 dz2 : 0.015200 d : 0.041698 dxz : 0.009083 dyz : 0.006874 dx2y2 : 0.006518 dxy : 0.004024 f0 : 0.001015 f : 0.002933 f+1 : 0.000429 f-1 : 0.000485 f+2 : 0.000320 f-2 : 0.000181 f+3 : 0.000179 f-3 : 0.000324 2 H s : 0.664797 s : 0.664797 pz : 0.039129 p : 0.177481 px : 0.094201 py : 0.044151 3 N s : 3.219508 s : 3.219508 pz : 1.274801 p : 4.109280 px : 1.363879 py : 1.470600 dz2 : 0.066404 d : 0.229731 dxz : 0.072943 dyz : 0.038267 dx2y2 : 0.030225 dxy : 0.021892 f0 : 0.003927 f : 0.020306 f+1 : 0.004661 f-1 : 0.002338 f+2 : 0.003939 f-2 : 0.002845 f+3 : 0.001346 f-3 : 0.001251 4 N s : 3.219555 s : 3.219555 pz : 1.270669 p : 4.113245 px : 1.476671 py : 1.365905 dz2 : 0.066344 d : 0.228223 dxz : 0.048293 dyz : 0.060888 dx2y2 : 0.025765 dxy : 0.026932 f0 : 0.003866 f : 0.020039 f+1 : 0.002671 f-1 : 0.004263 f+2 : 0.002998 f-2 : 0.003487 f+3 : 0.001429 f-3 : 0.001325 5 N s : 3.220173 s : 3.220173 pz : 1.271805 p : 4.104819 px : 1.420914 py : 1.412101 dz2 : 0.066155 d : 0.228564 dxz : 0.043265 dyz : 0.066964 dx2y2 : 0.021692 dxy : 0.030488 f0 : 0.003901 f : 0.020054 f+1 : 0.003006 f-1 : 0.003966 f+2 : 0.002901 f-2 : 0.003630 f+3 : 0.001382 f-3 : 0.001269 6 N s : 3.202990 s : 3.202990 pz : 1.422521 p : 4.078167 px : 1.327126 py : 1.328520 dz2 : 0.052513 d : 0.319050 dxz : 0.047248 dyz : 0.047931 dx2y2 : 0.085876 dxy : 0.085482 f0 : 0.001444 f : 0.021334 f+1 : 0.002551 f-1 : 0.002637 f+2 : 0.003246 f-2 : 0.003168 f+3 : 0.004239 f-3 : 0.004048 7 C s : 2.833656 s : 2.833656 pz : 1.047059 p : 2.973077 px : 1.054647 py : 0.871371 dz2 : 0.027295 d : 0.109284 dxz : 0.015837 dyz : 0.015628 dx2y2 : 0.020172 dxy : 0.030351 8 H s : 0.828896 s : 0.828896 9 H s : 0.831452 s : 0.831452 10 C s : 2.821458 s : 2.821458 pz : 0.857230 p : 2.991767 px : 1.049803 py : 1.084734 dz2 : 0.031624 d : 0.116286 dxz : 0.031356 dyz : 0.017430 dx2y2 : 0.018040 dxy : 0.017837 11 H s : 0.833493 s : 0.833493 12 H s : 0.848731 s : 0.848731 13 C s : 2.712508 s : 2.712508 pz : 0.907592 p : 2.706605 px : 0.917664 py : 0.881349 dz2 : 0.040376 d : 0.245509 dxz : 0.070559 dyz : 0.044170 dx2y2 : 0.040869 dxy : 0.049536 14 N s : 3.059820 s : 3.059820 pz : 1.497329 p : 3.883468 px : 1.179781 py : 1.206359 dz2 : 0.005724 d : 0.067233 dxz : 0.008875 dyz : 0.008064 dx2y2 : 0.022481 dxy : 0.022090 15 C s : 2.947814 s : 2.947814 pz : 1.132936 p : 3.201550 px : 0.975535 py : 1.093079 dz2 : 0.019805 d : 0.097388 dxz : 0.029441 dyz : 0.007487 dx2y2 : 0.022860 dxy : 0.017795 16 H s : 0.858881 s : 0.858881 17 H s : 0.860728 s : 0.860728 18 H s : 0.852755 s : 0.852755 19 C s : 2.951438 s : 2.951438 pz : 1.143862 p : 3.196959 px : 1.150838 py : 0.902259 dz2 : 0.016734 d : 0.097234 dxz : 0.016892 dyz : 0.022129 dx2y2 : 0.024456 dxy : 0.017023 20 H s : 0.855179 s : 0.855179 21 H s : 0.863215 s : 0.863215 22 H s : 0.856097 s : 0.856097 23 N s : 3.053361 s : 3.053361 pz : 1.197037 p : 3.869092 px : 1.187501 py : 1.484553 dz2 : 0.017633 d : 0.067803 dxz : 0.023070 dyz : 0.007988 dx2y2 : 0.009735 dxy : 0.009377 24 C s : 2.949829 s : 2.949829 pz : 0.938065 p : 3.198512 px : 1.122021 py : 1.138425 dz2 : 0.028120 d : 0.097198 dxz : 0.018780 dyz : 0.022088 dx2y2 : 0.020494 dxy : 0.007716 25 H s : 0.856115 s : 0.856115 26 H s : 0.863348 s : 0.863348 27 H s : 0.857308 s : 0.857308 28 C s : 2.944571 s : 2.944571 pz : 1.141393 p : 3.188508 px : 0.905257 py : 1.141857 dz2 : 0.020384 d : 0.098591 dxz : 0.014768 dyz : 0.009795 dx2y2 : 0.027905 dxy : 0.025739 29 H s : 0.846172 s : 0.846172 30 H s : 0.863888 s : 0.863888 31 H s : 0.857399 s : 0.857399 32 C s : 2.833640 s : 2.833640 pz : 1.048122 p : 2.973463 px : 0.840202 py : 1.085139 dz2 : 0.026207 d : 0.108953 dxz : 0.023636 dyz : 0.008946 dx2y2 : 0.034235 dxy : 0.015929 33 H s : 0.827255 s : 0.827255 34 H s : 0.830284 s : 0.830284 35 C s : 2.822627 s : 2.822627 pz : 0.856689 p : 2.991459 px : 1.056295 py : 1.078475 dz2 : 0.031810 d : 0.115654 dxz : 0.025046 dyz : 0.022731 dx2y2 : 0.026822 dxy : 0.009246 36 H s : 0.831764 s : 0.831764 37 H s : 0.845473 s : 0.845473 38 C s : 2.713453 s : 2.713453 pz : 0.902293 p : 2.705916 px : 0.910615 py : 0.893008 dz2 : 0.038716 d : 0.244689 dxz : 0.068797 dyz : 0.048057 dx2y2 : 0.039165 dxy : 0.049955 39 N s : 3.060214 s : 3.060214 pz : 1.477603 p : 3.868483 px : 1.171018 py : 1.219861 dz2 : 0.005874 d : 0.068183 dxz : 0.009289 dyz : 0.007928 dx2y2 : 0.021988 dxy : 0.023105 40 C s : 2.949131 s : 2.949131 pz : 1.137097 p : 3.199685 px : 1.151676 py : 0.910911 dz2 : 0.018952 d : 0.096555 dxz : 0.013838 dyz : 0.023206 dx2y2 : 0.024209 dxy : 0.016350 41 H s : 0.858212 s : 0.858212 42 H s : 0.855918 s : 0.855918 43 H s : 0.848323 s : 0.848323 44 C s : 2.952405 s : 2.952405 pz : 1.143104 p : 3.196467 px : 0.948944 py : 1.104420 dz2 : 0.017265 d : 0.096043 dxz : 0.030613 dyz : 0.007208 dx2y2 : 0.023609 dxy : 0.017348 45 H s : 0.853274 s : 0.853274 46 H s : 0.858450 s : 0.858450 47 H s : 0.850150 s : 0.850150 48 N s : 3.072399 s : 3.072399 pz : 1.190919 p : 3.886865 px : 1.471706 py : 1.224241 dz2 : 0.016773 d : 0.065682 dxz : 0.010438 dyz : 0.020581 dx2y2 : 0.009794 dxy : 0.008096 49 C s : 2.952794 s : 2.952794 pz : 0.932516 p : 3.201525 px : 1.118173 py : 1.150837 dz2 : 0.028600 d : 0.097058 dxz : 0.029643 dyz : 0.010163 dx2y2 : 0.015109 dxy : 0.013543 50 H s : 0.853365 s : 0.853365 51 H s : 0.862496 s : 0.862496 52 H s : 0.853344 s : 0.853344 53 C s : 2.950504 s : 2.950504 pz : 1.139074 p : 3.190536 px : 1.130933 py : 0.920529 dz2 : 0.021295 d : 0.097264 dxz : 0.012384 dyz : 0.010308 dx2y2 : 0.022694 dxy : 0.030583 54 H s : 0.844435 s : 0.844435 55 H s : 0.862327 s : 0.862327 56 H s : 0.851803 s : 0.851803 57 C s : 2.832731 s : 2.832731 pz : 1.044984 p : 2.974232 px : 0.993280 py : 0.935968 dz2 : 0.026246 d : 0.109105 dxz : 0.008732 dyz : 0.024024 dx2y2 : 0.020904 dxy : 0.029201 58 H s : 0.828630 s : 0.828630 59 H s : 0.830661 s : 0.830661 60 C s : 2.821189 s : 2.821189 pz : 0.859107 p : 2.994437 px : 1.095671 py : 1.039659 dz2 : 0.031821 d : 0.115970 dxz : 0.016383 dyz : 0.031986 dx2y2 : 0.008666 dxy : 0.027114 61 H s : 0.832136 s : 0.832136 62 H s : 0.847647 s : 0.847647 63 C s : 2.712464 s : 2.712464 pz : 0.911155 p : 2.708538 px : 0.875890 py : 0.921493 dz2 : 0.043046 d : 0.245429 dxz : 0.036516 dyz : 0.080861 dx2y2 : 0.054824 dxy : 0.030181 64 N s : 3.059567 s : 3.059567 pz : 1.494413 p : 3.885281 px : 1.235080 py : 1.155787 dz2 : 0.005858 d : 0.067249 dxz : 0.007459 dyz : 0.009748 dx2y2 : 0.022485 dxy : 0.021699 65 C s : 2.947379 s : 2.947379 pz : 1.130868 p : 3.200297 px : 0.987244 py : 1.082185 dz2 : 0.019420 d : 0.097933 dxz : 0.013540 dyz : 0.024443 dx2y2 : 0.011999 dxy : 0.028531 66 H s : 0.862092 s : 0.862092 67 H s : 0.859874 s : 0.859874 68 H s : 0.854022 s : 0.854022 69 C s : 2.951534 s : 2.951534 pz : 1.141468 p : 3.196957 px : 0.981936 py : 1.073553 dz2 : 0.016536 d : 0.097279 dxz : 0.011191 dyz : 0.028376 dx2y2 : 0.012163 dxy : 0.029012 70 H s : 0.855360 s : 0.855360 71 H s : 0.864241 s : 0.864241 72 H s : 0.856394 s : 0.856394 73 N s : 3.052716 s : 3.052716 pz : 1.184695 p : 3.870703 px : 1.401520 py : 1.284489 dz2 : 0.017974 d : 0.067834 dxz : 0.013063 dyz : 0.018511 dx2y2 : 0.008443 dxy : 0.009843 74 C s : 2.950195 s : 2.950195 pz : 0.942606 p : 3.199474 px : 1.153138 py : 1.103730 dz2 : 0.026335 d : 0.097336 dxz : 0.014375 dyz : 0.029000 dx2y2 : 0.007505 dxy : 0.020121 75 H s : 0.856240 s : 0.856240 76 H s : 0.863438 s : 0.863438 77 H s : 0.857569 s : 0.857569 78 C s : 2.943882 s : 2.943882 pz : 1.143517 p : 3.188669 px : 1.065147 py : 0.980005 dz2 : 0.019621 d : 0.098457 dxz : 0.008782 dyz : 0.016454 dx2y2 : 0.027877 dxy : 0.025724 79 H s : 0.846859 s : 0.846859 80 H s : 0.859347 s : 0.859347 81 H s : 0.857287 s : 0.857287 SPIN 0 Fes : 0.008947 s : 0.008947 pz : 0.010660 p : 0.061118 px : 0.024448 py : 0.026010 dz2 : 0.246866 d : 3.203042 dxz : 0.839206 dyz : 0.748106 dx2y2 : 0.679509 dxy : 0.689355 f0 : -0.000108 f : 0.000985 f+1 : 0.000479 f-1 : 0.000962 f+2 : 0.000061 f-2 : 0.000040 f+3 : -0.000435 f-3 : -0.000013 g0 : -0.000015 g : -0.000010 g+1 : -0.000002 g-1 : -0.000001 g+2 : 0.000004 g-2 : 0.000004 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.008725 s : 0.008725 pz : -0.015980 p : 0.237593 px : 0.064382 py : 0.189192 dz2 : 0.001364 d : 0.009508 dxz : 0.004611 dyz : 0.003001 dx2y2 : 0.000347 dxy : 0.000185 f0 : 0.000120 f : 0.000658 f+1 : 0.000309 f-1 : 0.000217 f+2 : 0.000008 f-2 : 0.000019 f+3 : -0.000004 f-3 : -0.000009 2 H s : 0.004958 s : 0.004958 pz : -0.000374 p : 0.005356 px : 0.000679 py : 0.005052 3 N s : 0.011776 s : 0.011776 pz : 0.004191 p : 0.086911 px : 0.029956 py : 0.052765 dz2 : 0.000217 d : 0.009921 dxz : 0.002054 dyz : 0.000119 dx2y2 : 0.003223 dxy : 0.004307 f0 : 0.000084 f : 0.000559 f+1 : 0.000131 f-1 : -0.000005 f+2 : 0.000096 f-2 : 0.000025 f+3 : 0.000121 f-3 : 0.000107 4 N s : 0.013594 s : 0.013594 pz : 0.006213 p : 0.116383 px : 0.070232 py : 0.039939 dz2 : 0.000308 d : 0.010821 dxz : 0.000866 dyz : 0.001895 dx2y2 : 0.004237 dxy : 0.003515 f0 : 0.000101 f : 0.000641 f+1 : 0.000033 f-1 : 0.000127 f+2 : 0.000077 f-2 : 0.000065 f+3 : 0.000123 f-3 : 0.000116 5 N s : 0.013655 s : 0.013655 pz : 0.004526 p : 0.105045 px : 0.047837 py : 0.052682 dz2 : 0.000253 d : 0.010136 dxz : 0.000367 dyz : 0.001793 dx2y2 : 0.004113 dxy : 0.003609 f0 : 0.000097 f : 0.000615 f+1 : 0.000019 f-1 : 0.000117 f+2 : 0.000038 f-2 : 0.000101 f+3 : 0.000124 f-3 : 0.000119 6 N s : -0.005679 s : -0.005679 pz : -0.082029 p : -0.086794 px : -0.002288 py : -0.002476 dz2 : 0.002831 d : 0.007806 dxz : 0.002249 dyz : 0.002187 dx2y2 : 0.000284 dxy : 0.000254 f0 : 0.000094 f : 0.000443 f+1 : 0.000162 f-1 : 0.000157 f+2 : 0.000026 f-2 : 0.000026 f+3 : -0.000004 f-3 : -0.000017 7 C s : 0.000871 s : 0.000871 pz : 0.000361 p : 0.005559 px : 0.001714 py : 0.003484 dz2 : -0.000828 d : -0.001580 dxz : -0.000210 dyz : -0.000387 dx2y2 : -0.000097 dxy : -0.000057 8 H s : -0.006681 s : -0.006681 9 H s : -0.000043 s : -0.000043 10 C s : -0.000269 s : -0.000269 pz : -0.003216 p : -0.003987 px : -0.000693 py : -0.000078 dz2 : 0.000403 d : 0.002411 dxz : 0.001084 dyz : 0.000505 dx2y2 : 0.000115 dxy : 0.000303 11 H s : 0.002693 s : 0.002693 12 H s : 0.004748 s : 0.004748 13 C s : -0.000207 s : -0.000207 pz : 0.000603 p : -0.002061 px : -0.000286 py : -0.002378 dz2 : 0.000517 d : 0.005078 dxz : 0.001302 dyz : 0.000589 dx2y2 : 0.001188 dxy : 0.001482 14 N s : 0.001608 s : 0.001608 pz : 0.011740 p : 0.016514 px : 0.002236 py : 0.002537 dz2 : 0.000011 d : -0.000014 dxz : -0.000004 dyz : 0.000020 dx2y2 : -0.000064 dxy : 0.000022 15 C s : -0.000172 s : -0.000172 pz : -0.000171 p : -0.000818 px : -0.000497 py : -0.000150 dz2 : 0.000102 d : 0.000426 dxz : 0.000268 dyz : 0.000014 dx2y2 : 0.000028 dxy : 0.000014 16 H s : 0.000042 s : 0.000042 17 H s : 0.000862 s : 0.000862 18 H s : 0.000899 s : 0.000899 19 C s : -0.000049 s : -0.000049 pz : -0.000101 p : 0.000486 px : -0.000146 py : 0.000732 dz2 : 0.000039 d : 0.000358 dxz : 0.000051 dyz : 0.000185 dx2y2 : 0.000033 dxy : 0.000050 20 H s : 0.000031 s : 0.000031 21 H s : 0.000779 s : 0.000779 22 H s : 0.000687 s : 0.000687 23 N s : 0.001250 s : 0.001250 pz : 0.005282 p : 0.023873 px : 0.001228 py : 0.017363 dz2 : -0.000039 d : -0.000111 dxz : -0.000008 dyz : -0.000017 dx2y2 : -0.000017 dxy : -0.000031 24 C s : -0.000172 s : -0.000172 pz : 0.000263 p : 0.000029 px : -0.000156 py : -0.000078 dz2 : 0.000190 d : 0.000542 dxz : 0.000025 dyz : 0.000266 dx2y2 : 0.000046 dxy : 0.000015 25 H s : 0.000016 s : 0.000016 26 H s : 0.001150 s : 0.001150 27 H s : 0.001529 s : 0.001529 28 C s : -0.000327 s : -0.000327 pz : 0.000346 p : -0.000575 px : -0.000852 py : -0.000069 dz2 : 0.000026 d : 0.000420 dxz : 0.000059 dyz : -0.000003 dx2y2 : 0.000010 dxy : 0.000327 29 H s : 0.000113 s : 0.000113 30 H s : 0.001014 s : 0.001014 31 H s : 0.000350 s : 0.000350 32 C s : 0.000680 s : 0.000680 pz : -0.000084 p : 0.004458 px : 0.003818 py : 0.000724 dz2 : -0.000774 d : -0.001677 dxz : -0.000701 dyz : -0.000031 dx2y2 : -0.000153 dxy : -0.000018 33 H s : -0.007287 s : -0.007287 34 H s : 0.000022 s : 0.000022 35 C s : -0.000215 s : -0.000215 pz : -0.002295 p : -0.002936 px : 0.000350 py : -0.000991 dz2 : 0.000376 d : 0.001868 dxz : 0.000573 dyz : 0.000626 dx2y2 : 0.000299 dxy : -0.000006 36 H s : 0.002040 s : 0.002040 37 H s : 0.003135 s : 0.003135 38 C s : -0.000161 s : -0.000161 pz : 0.001418 p : -0.001025 px : -0.001161 py : -0.001282 dz2 : 0.000418 d : 0.004465 dxz : 0.000190 dyz : 0.001573 dx2y2 : 0.000665 dxy : 0.001619 39 N s : 0.001585 s : 0.001585 pz : 0.011805 p : 0.016832 px : 0.002631 py : 0.002396 dz2 : 0.000007 d : -0.000042 dxz : 0.000031 dyz : -0.000008 dx2y2 : -0.000028 dxy : -0.000044 40 C s : -0.000183 s : -0.000183 pz : -0.000208 p : -0.000841 px : -0.000084 py : -0.000549 dz2 : 0.000100 d : 0.000449 dxz : 0.000069 dyz : 0.000235 dx2y2 : 0.000029 dxy : 0.000015 41 H s : 0.000036 s : 0.000036 42 H s : 0.000911 s : 0.000911 43 H s : 0.000999 s : 0.000999 44 C s : -0.000059 s : -0.000059 pz : -0.000158 p : 0.000189 px : 0.000254 py : 0.000093 dz2 : 0.000052 d : 0.000372 dxz : 0.000243 dyz : 0.000007 dx2y2 : 0.000040 dxy : 0.000030 45 H s : 0.000016 s : 0.000016 46 H s : 0.000694 s : 0.000694 47 H s : 0.000848 s : 0.000848 48 N s : 0.001150 s : 0.001150 pz : 0.003866 p : 0.024145 px : 0.017743 py : 0.002535 dz2 : -0.000030 d : -0.000137 dxz : -0.000035 dyz : -0.000015 dx2y2 : -0.000042 dxy : -0.000014 49 C s : -0.000197 s : -0.000197 pz : -0.000138 p : -0.000346 px : -0.000174 py : -0.000034 dz2 : 0.000192 d : 0.000544 dxz : 0.000252 dyz : 0.000025 dx2y2 : 0.000048 dxy : 0.000028 50 H s : 0.000046 s : 0.000046 51 H s : 0.001239 s : 0.001239 52 H s : 0.001246 s : 0.001246 53 C s : -0.000246 s : -0.000246 pz : -0.000035 p : -0.000875 px : -0.000117 py : -0.000723 dz2 : 0.000025 d : 0.000510 dxz : 0.000014 dyz : 0.000019 dx2y2 : 0.000123 dxy : 0.000328 54 H s : 0.000041 s : 0.000041 55 H s : 0.001069 s : 0.001069 56 H s : 0.001245 s : 0.001245 57 C s : 0.001040 s : 0.001040 pz : 0.000270 p : 0.005314 px : 0.001643 py : 0.003401 dz2 : -0.000787 d : -0.001538 dxz : -0.000116 dyz : -0.000466 dx2y2 : 0.000010 dxy : -0.000180 58 H s : -0.006392 s : -0.006392 59 H s : 0.000053 s : 0.000053 60 C s : -0.000179 s : -0.000179 pz : -0.003188 p : -0.003786 px : -0.000768 py : 0.000170 dz2 : 0.000425 d : 0.002242 dxz : 0.000505 dyz : 0.000924 dx2y2 : 0.000080 dxy : 0.000307 61 H s : 0.002395 s : 0.002395 62 H s : 0.004412 s : 0.004412 63 C s : -0.000299 s : -0.000299 pz : 0.001124 p : -0.001819 px : -0.002872 py : -0.000071 dz2 : 0.000499 d : 0.004737 dxz : 0.001394 dyz : 0.000402 dx2y2 : 0.002168 dxy : 0.000274 64 N s : 0.001483 s : 0.001483 pz : 0.008175 p : 0.012542 px : 0.002061 py : 0.002306 dz2 : 0.000014 d : -0.000014 dxz : 0.000009 dyz : 0.000021 dx2y2 : 0.000006 dxy : -0.000063 65 C s : -0.000164 s : -0.000164 pz : -0.000234 p : -0.000795 px : -0.000337 py : -0.000224 dz2 : 0.000083 d : 0.000343 dxz : 0.000076 dyz : 0.000147 dx2y2 : 0.000003 dxy : 0.000034 66 H s : 0.000028 s : 0.000028 67 H s : 0.000614 s : 0.000614 68 H s : 0.000691 s : 0.000691 69 C s : -0.000043 s : -0.000043 pz : -0.000153 p : 0.000500 px : 0.000711 py : -0.000058 dz2 : 0.000030 d : 0.000259 dxz : 0.000062 dyz : 0.000101 dx2y2 : 0.000040 dxy : 0.000027 70 H s : 0.000001 s : 0.000001 71 H s : 0.000393 s : 0.000393 72 H s : 0.000524 s : 0.000524 73 N s : 0.001264 s : 0.001264 pz : 0.004305 p : 0.023924 px : 0.012269 py : 0.007351 dz2 : -0.000035 d : -0.000124 dxz : -0.000028 dyz : -0.000015 dx2y2 : -0.000016 dxy : -0.000030 74 C s : -0.000169 s : -0.000169 pz : 0.000112 p : -0.000043 px : 0.000182 py : -0.000337 dz2 : 0.000146 d : 0.000538 dxz : 0.000204 dyz : 0.000140 dx2y2 : 0.000007 dxy : 0.000041 75 H s : 0.000010 s : 0.000010 76 H s : 0.001063 s : 0.001063 77 H s : 0.001528 s : 0.001528 78 C s : -0.000389 s : -0.000389 pz : 0.000109 p : -0.000941 px : -0.000288 py : -0.000761 dz2 : 0.000030 d : 0.000469 dxz : 0.000002 dyz : 0.000061 dx2y2 : 0.000296 dxy : 0.000079 79 H s : 0.000218 s : 0.000218 80 H s : 0.000988 s : 0.000988 81 H s : 0.000531 s : 0.000531 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.4823 26.0000 0.5177 7.2492 4.7994 2.4498 1 O 8.4378 8.0000 -0.4378 2.2142 2.1604 0.0538 2 H 0.6703 1.0000 0.3297 0.9535 0.9535 0.0000 3 N 7.6687 7.0000 -0.6687 3.0577 3.0505 0.0072 4 N 7.7820 7.0000 -0.7820 3.1640 3.1527 0.0113 5 N 7.7432 7.0000 -0.7432 3.1533 3.1433 0.0100 6 N 7.9067 7.0000 -0.9067 3.6986 3.6876 0.0110 7 C 5.8330 6.0000 0.1670 3.9742 3.9741 0.0000 8 H 0.8437 1.0000 0.1563 0.9493 0.9492 0.0001 9 H 0.8481 1.0000 0.1519 0.9648 0.9648 -0.0000 10 C 5.9101 6.0000 0.0899 3.9959 3.9959 0.0000 11 H 0.8504 1.0000 0.1496 0.9480 0.9480 0.0000 12 H 0.8425 1.0000 0.1575 0.9500 0.9500 0.0000 13 C 5.5404 6.0000 0.4596 4.0418 4.0417 0.0001 14 N 7.2921 7.0000 -0.2921 3.4182 3.4180 0.0002 15 C 6.2392 6.0000 -0.2392 3.8282 3.8282 0.0000 16 H 0.8072 1.0000 0.1928 0.9737 0.9737 0.0000 17 H 0.8421 1.0000 0.1579 0.9497 0.9497 0.0000 18 H 0.8295 1.0000 0.1705 0.9453 0.9453 0.0000 19 C 6.2070 6.0000 -0.2070 3.8385 3.8385 0.0000 20 H 0.8301 1.0000 0.1699 0.9519 0.9519 0.0000 21 H 0.8429 1.0000 0.1571 0.9503 0.9503 0.0000 22 H 0.8344 1.0000 0.1656 0.9491 0.9491 0.0000 23 N 7.2893 7.0000 -0.2893 3.4360 3.4354 0.0006 24 C 6.2082 6.0000 -0.2082 3.8430 3.8430 0.0000 25 H 0.8281 1.0000 0.1719 0.9519 0.9519 0.0000 26 H 0.8426 1.0000 0.1574 0.9507 0.9507 0.0000 27 H 0.8392 1.0000 0.1608 0.9519 0.9519 0.0000 28 C 6.2355 6.0000 -0.2355 3.8436 3.8436 0.0000 29 H 0.7822 1.0000 0.2178 0.9451 0.9451 0.0000 30 H 0.8344 1.0000 0.1656 0.9456 0.9456 0.0000 31 H 0.8397 1.0000 0.1603 0.9451 0.9451 0.0000 32 C 5.8313 6.0000 0.1687 3.9650 3.9650 0.0000 33 H 0.8416 1.0000 0.1584 0.9488 0.9487 0.0001 34 H 0.8468 1.0000 0.1532 0.9678 0.9678 -0.0000 35 C 5.9095 6.0000 0.0905 4.0004 4.0004 0.0000 36 H 0.8459 1.0000 0.1541 0.9470 0.9470 0.0000 37 H 0.8376 1.0000 0.1624 0.9486 0.9486 0.0000 38 C 5.5723 6.0000 0.4277 4.0658 4.0657 0.0001 39 N 7.2773 7.0000 -0.2773 3.4445 3.4442 0.0002 40 C 6.2374 6.0000 -0.2374 3.8239 3.8239 0.0000 41 H 0.8105 1.0000 0.1895 0.9696 0.9696 0.0000 42 H 0.8330 1.0000 0.1670 0.9481 0.9481 0.0000 43 H 0.8230 1.0000 0.1770 0.9449 0.9449 0.0000 44 C 6.2172 6.0000 -0.2172 3.8311 3.8311 0.0000 45 H 0.8227 1.0000 0.1773 0.9492 0.9492 0.0000 46 H 0.8358 1.0000 0.1642 0.9495 0.9495 0.0000 47 H 0.8244 1.0000 0.1756 0.9477 0.9477 0.0000 48 N 7.3826 7.0000 -0.3826 3.3418 3.3412 0.0006 49 C 6.2072 6.0000 -0.2072 3.8219 3.8219 0.0000 50 H 0.8239 1.0000 0.1761 0.9518 0.9518 0.0000 51 H 0.8375 1.0000 0.1625 0.9526 0.9526 0.0000 52 H 0.8258 1.0000 0.1742 0.9441 0.9440 0.0000 53 C 6.2521 6.0000 -0.2521 3.8007 3.8007 0.0000 54 H 0.7649 1.0000 0.2351 0.9355 0.9355 0.0000 55 H 0.8271 1.0000 0.1729 0.9478 0.9478 0.0000 56 H 0.8237 1.0000 0.1763 0.9449 0.9449 0.0000 57 C 5.8229 6.0000 0.1771 3.9613 3.9612 0.0000 58 H 0.8435 1.0000 0.1565 0.9488 0.9488 0.0001 59 H 0.8500 1.0000 0.1500 0.9684 0.9684 -0.0000 60 C 5.9246 6.0000 0.0754 4.0177 4.0177 0.0000 61 H 0.8458 1.0000 0.1542 0.9457 0.9457 0.0000 62 H 0.8409 1.0000 0.1591 0.9497 0.9497 0.0000 63 C 5.5551 6.0000 0.4449 4.0540 4.0539 0.0001 64 N 7.2909 7.0000 -0.2909 3.4131 3.4129 0.0001 65 C 6.2268 6.0000 -0.2268 3.8326 3.8326 0.0000 66 H 0.8233 1.0000 0.1767 0.9810 0.9810 0.0000 67 H 0.8399 1.0000 0.1601 0.9489 0.9489 0.0000 68 H 0.8329 1.0000 0.1671 0.9465 0.9465 0.0000 69 C 6.2077 6.0000 -0.2077 3.8372 3.8372 0.0000 70 H 0.8308 1.0000 0.1692 0.9531 0.9531 0.0000 71 H 0.8442 1.0000 0.1558 0.9515 0.9515 0.0000 72 H 0.8355 1.0000 0.1645 0.9503 0.9503 0.0000 73 N 7.2853 7.0000 -0.2853 3.4372 3.4366 0.0006 74 C 6.2164 6.0000 -0.2164 3.8405 3.8405 0.0000 75 H 0.8229 1.0000 0.1771 0.9499 0.9499 0.0000 76 H 0.8433 1.0000 0.1567 0.9511 0.9511 0.0000 77 H 0.8374 1.0000 0.1626 0.9505 0.9505 0.0000 78 C 6.2375 6.0000 -0.2375 3.8396 3.8396 0.0000 79 H 0.7775 1.0000 0.2225 0.9499 0.9499 0.0000 80 H 0.8293 1.0000 0.1707 0.9469 0.9469 0.0000 81 H 0.8411 1.0000 0.1589 0.9450 0.9450 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.2348 B( 0-Fe, 3-N ) : 0.6140 B( 0-Fe, 4-N ) : 0.6546 B( 0-Fe, 5-N ) : 0.6496 B( 0-Fe, 6-N ) : 0.4295 B( 1-O , 2-H ) : 0.7974 B( 3-N , 35-C ) : 0.9634 B( 3-N , 38-C ) : 1.2999 B( 4-N , 10-C ) : 0.9578 B( 4-N , 13-C ) : 1.2552 B( 5-N , 60-C ) : 0.9694 B( 5-N , 63-C ) : 1.2580 B( 6-N , 7-C ) : 0.9692 B( 6-N , 32-C ) : 0.9663 B( 6-N , 57-C ) : 0.9594 B( 7-C , 8-H ) : 0.8620 B( 7-C , 9-H ) : 0.8462 B( 7-C , 10-C ) : 1.1738 B( 10-C , 11-H ) : 0.8626 B( 10-C , 12-H ) : 0.8386 B( 13-C , 14-N ) : 1.2902 B( 13-C , 23-N ) : 1.3073 B( 14-N , 15-C ) : 0.9753 B( 14-N , 19-C ) : 0.9633 B( 15-C , 16-H ) : 0.9182 B( 15-C , 17-H ) : 0.9286 B( 15-C , 18-H ) : 0.9285 B( 19-C , 20-H ) : 0.9400 B( 19-C , 21-H ) : 0.9348 B( 19-C , 22-H ) : 0.9332 B( 23-N , 24-C ) : 0.9698 B( 23-N , 28-C ) : 0.9759 B( 24-C , 25-H ) : 0.9375 B( 24-C , 26-H ) : 0.9351 B( 24-C , 27-H ) : 0.9335 B( 28-C , 29-H ) : 0.8950 B( 28-C , 30-H ) : 0.9176 B( 28-C , 31-H ) : 0.9281 B( 32-C , 33-H ) : 0.8606 B( 32-C , 34-H ) : 0.8457 B( 32-C , 35-C ) : 1.1681 B( 35-C , 36-H ) : 0.8636 B( 35-C , 37-H ) : 0.8381 B( 38-C , 39-N ) : 1.3282 B( 38-C , 48-N ) : 1.2126 B( 39-N , 40-C ) : 0.9690 B( 39-N , 44-C ) : 0.9524 B( 40-C , 41-H ) : 0.9220 B( 40-C , 42-H ) : 0.9278 B( 40-C , 43-H ) : 0.9265 B( 44-C , 45-H ) : 0.9383 B( 44-C , 46-H ) : 0.9325 B( 44-C , 47-H ) : 0.9302 B( 48-N , 49-C ) : 0.9545 B( 48-N , 53-C ) : 0.9398 B( 49-C , 50-H ) : 0.9395 B( 49-C , 51-H ) : 0.9301 B( 49-C , 52-H ) : 0.9267 B( 53-C , 54-H ) : 0.8867 B( 53-C , 55-H ) : 0.9242 B( 53-C , 56-H ) : 0.9246 B( 57-C , 58-H ) : 0.8659 B( 57-C , 59-H ) : 0.8395 B( 57-C , 60-C ) : 1.1801 B( 60-C , 61-H ) : 0.8605 B( 60-C , 62-H ) : 0.8371 B( 63-C , 64-N ) : 1.2909 B( 63-C , 73-N ) : 1.3092 B( 64-N , 65-C ) : 0.9718 B( 64-N , 69-C ) : 0.9631 B( 65-C , 66-H ) : 0.9239 B( 65-C , 67-H ) : 0.9300 B( 65-C , 68-H ) : 0.9285 B( 69-C , 70-H ) : 0.9414 B( 69-C , 71-H ) : 0.9336 B( 69-C , 72-H ) : 0.9340 B( 73-N , 74-C ) : 0.9708 B( 73-N , 78-C ) : 0.9756 B( 74-C , 75-H ) : 0.9359 B( 74-C , 76-H ) : 0.9346 B( 74-C , 77-H ) : 0.9331 B( 78-C , 79-H ) : 0.8899 B( 78-C , 80-H ) : 0.9169 B( 78-C , 81-H ) : 0.9256 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 12 sec Total time .... 72.467 sec Sum of individual times .... 69.706 sec ( 96.2%) Fock matrix formation .... 62.702 sec ( 86.5%) Split-RI-J .... 5.828 sec ( 9.3% of F) Chain of spheres X .... 49.324 sec ( 78.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.689 sec ( 5.9% of F) Basis function eval. .... 0.424 sec ( 11.5% of XC) Density eval. .... 0.916 sec ( 24.8% of XC) XC-Functional eval. .... 0.039 sec ( 1.1% of XC) XC-Potential eval. .... 1.024 sec ( 27.7% of XC) Diagonalization .... 0.281 sec ( 0.4%) Density matrix formation .... 0.118 sec ( 0.2%) Population analysis .... 0.336 sec ( 0.5%) Initial guess .... 0.513 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.329 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.537 sec ( 0.7%) Grid generation .... 5.219 sec ( 7.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2711.774730794200 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 003_Freq_OH+.gbw Electron density file ... 003_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.027531, -0.047121 0.621163) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.40056 0.91826 -9.94691 Nuclear contribution : 1.33518 -1.06749 9.04637 ----------------------------------------- Total Dipole Moment : 0.93463 -0.14923 -0.90054 ----------------------------------------- Magnitude (a.u.) : 1.30644 Magnitude (Debye) : 3.32070 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004488 0.004358 0.003218 Rotational constants in MHz : 134.533235 130.658455 96.465280 Dipole components along the rotational axes: x,y,z [a.u.] : -0.642401 0.666611 -0.921810 x,y,z [Debye]: -1.632852 1.694390 -2.343054 ************************************************************ * 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 ... 82 Basis set dimensions ... 699 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 710.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.9 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 6): done ( 0.3 sec) IBatch 2 (of 6): done ( 19.3 sec) IBatch 3 (of 6): done ( 17.1 sec) IBatch 4 (of 6): done ( 17.5 sec) IBatch 5 (of 6): done ( 18.1 sec) IBatch 6 (of 6): done ( 17.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.9 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 6): IBatch 2 (of 6): IBatch 3 (of 6): IBatch 4 (of 6): IBatch 5 (of 6): IBatch 6 (of 6): done ( 3.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.1 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 234.7 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 299.7 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 5.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 6): IBatch 2 (of 6): IBatch 3 (of 6): IBatch 4 (of 6): IBatch 5 (of 6): IBatch 6 (of 6): done ( 625.0 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 13.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 32.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: ORCA finished by error termination in SCF Hessian Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scfhess_mpi 003_Freq_OH+.scfhess.inp 003_Freq_OH+ [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 003_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG3tren)]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 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "003_Opt_OH+.gbw" | 12> | 13> * xyz 3 5 | 14> Fe -0.03330487795136 0.005967864528 -0.04871449695132 newGTO "def2-TZVPP" end | 15> O 0.02377361168393 -0.00251839716862 1.67795009252011 newGTO "def2-TZVP" end | 16> H 0.89388244823168 -0.28250592354696 2.02680592761384 newGTO "def2-TZVP" end | 17> N 1.95675104672153 0.00927332905883 -0.25504453824077 newGTO "def2-TZVP" end | 18> N -1.03166902303114 1.69340659132804 -0.30627601201045 newGTO "def2-TZVP" end | 19> N -0.97739535733118 -1.71688629028451 -0.29445242572036 newGTO "def2-TZVP" end | 20> N 0.01022616642627 0.00822327382735 -2.12378965649247 newGTO "def2-TZVP" end | 21> C -0.40839620811 1.35577826022891 -2.5696070612628 | 22> H -0.72423749783051 1.30026129379129 -3.62427858267664 | 23> H 0.45620058927023 2.02751909907678 -2.49824734000478 | 24> C -1.51037522418548 1.84246069840206 -1.67566223271046 | 25> H -1.72873519007355 2.89778629901072 -1.8988496316614 | 26> H -2.43777463064757 1.27497186517465 -1.85640047921663 | 27> C -1.44862799219744 2.58807051826648 0.6092970627331 | 28> N -2.65704538305568 3.18291899224005 0.50325237815365 | 29> C -3.84496117287322 2.5007655141731 0.04392220544945 | 30> H -3.68501468705754 1.41729404522993 0.00957312652276 | 31> H -4.15934576050371 2.85691671535485 -0.9522455024625 | 32> H -4.66374112360765 2.70256604770782 0.75587740964004 | 33> C -2.84019112518748 4.58512928212363 0.81342585595323 | 34> H -1.86745165456252 5.08450144909267 0.90894084797458 | 35> H -3.42104166641533 4.73018418636496 1.74052197760228 | 36> H -3.39198042259445 5.05451459643885 -0.01893835885886 | 37> N -0.64486781441458 2.95901047427158 1.62056884253164 | 38> C -1.1616959710856 3.33216122355435 2.91875282956624 | 39> H -2.21358129778421 3.03060887634898 3.01183055417221 | 40> H -1.074616340441 4.41776065855055 3.09988148344388 | 41> H -0.57609626209384 2.80510793467744 3.69061352716748 | 42> C 0.78589273561091 3.04993670962345 1.48044557548312 | 43> H 1.06215770474813 2.92122387502942 0.42724497648871 | 44> H 1.30187862889724 2.29735726716075 2.09741937875866 | 45> H 1.11597279729509 4.0500286732402 1.81323575942657 | 46> C 1.39650899357353 -0.29711928827106 -2.54108073697974 | 47> H 1.5350384110977 0.03003948539985 -3.58489001543223 | 48> H 1.5393711461157 -1.38400995547213 -2.49409458298375 | 49> C 2.35489585581765 0.38405593371522 -1.60732428614045 | 50> H 3.37939033847143 0.03985292156612 -1.81729561589626 | 51> H 2.33785373657599 1.47600011482105 -1.75368791164486 | 52> C 2.90300964177112 -0.13940468789732 0.67898095791334 | 53> N 4.06052269387175 0.5407293832492 0.64479174465417 | 54> C 4.1613558454811 1.9101921706425 0.19130943245003 | 55> H 3.17078105531105 2.37569405932287 0.14358907097115 | 56> H 4.65193205529522 1.98079785078324 -0.79415850305062 | 57> H 4.76822065155684 2.47075746396898 0.92188496244559 | 58> C 5.31904163324942 -0.07877039046309 1.0127567959467 | 59> H 5.20497144977947 -1.16776992701126 1.09063731585931 | 60> H 5.7131430359673 0.32669459707098 1.9598346960022 | 61> H 6.0485930042055 0.1317320104664 0.21252807593424 | 62> N 2.68749080329128 -1.01984150613784 1.70277952901187 | 63> C 3.27741536043052 -0.82390972126164 3.01537644590267 | 64> H 3.48999561742229 0.24119210932699 3.17964013933466 | 65> H 4.20293111873804 -1.4088133912385 3.14756866299321 | 66> H 2.55136860928243 -1.16174560654577 3.7728498159441 | 67> C 2.23899811303607 -2.37446161281133 1.43308023351169 | 68> H 2.01206617586122 -2.48055158278646 0.36542285402157 | 69> H 1.34935039147461 -2.62811232094498 2.03254674103676 | 70> H 3.04246451215925 -3.08523096417941 1.69570529474512 | 71> C -0.94177866885258 -1.03026485249626 -2.57643205680732 | 72> H -0.70586100744204 -1.29976979427762 -3.61920066152691 | 73> H -1.95234333111225 -0.6047199934358 -2.5476018549801 | 74> C -0.85910796016974 -2.2153581770777 -1.65976674847967 | 75> H -1.67693212466895 -2.9155191647658 -1.89055848341953 | 76> H 0.08594581037508 -2.7600975796964 -1.81527793804289 | 77> C -1.52818179698942 -2.51856825234138 0.63455917037803 | 78> N -1.50577382201783 -3.86482256777197 0.50961217921266 | 79> C -0.36674558292027 -4.60767916671113 0.02537218345883 | 80> H 0.51751175951143 -3.96509391862224 -0.04129686036016 | 81> H -0.56433028887228 -5.05985354140964 -0.96149476480812 | 82> H -0.14511309204354 -5.41876806430034 0.74024331599147 | 83> C -2.66108386748355 -4.66684373108411 0.8531087129161 | 84> H -3.54680095106774 -4.02778466209932 0.96882900185262 | 85> H -2.50418430003233 -5.24613314957391 1.78008172478228 | 86> H -2.84778563414872 -5.37655382016549 0.02873573812967 | 87> N -2.17236271561623 -2.00381962712736 1.69694912640177 | 88> C -2.14690782531116 -2.65653708015122 2.98720086079205 | 89> H -1.38592874141707 -3.4486677610573 2.99883294522458 | 90> H -3.12767148798138 -3.09048362963949 3.24905268629364 | 91> H -1.88436304087032 -1.90640861745412 3.75260068572403 | 92> C -2.95260542429998 -0.79499175600322 1.62707874280235 | 93> H -3.05417842950709 -0.48599852748152 0.58024033719565 | 94> H -2.4949877825749 0.0178727224642 2.2134126080068 | 95> H -3.9591459280353 -0.9966455077887 2.03373252671715 | 96> * | 97> | 98> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.033305 0.005968 -0.048714 O 0.023774 -0.002518 1.677950 H 0.893882 -0.282506 2.026806 N 1.956751 0.009273 -0.255045 N -1.031669 1.693407 -0.306276 N -0.977395 -1.716886 -0.294452 N 0.010226 0.008223 -2.123790 C -0.408396 1.355778 -2.569607 H -0.724237 1.300261 -3.624279 H 0.456201 2.027519 -2.498247 C -1.510375 1.842461 -1.675662 H -1.728735 2.897786 -1.898850 H -2.437775 1.274972 -1.856400 C -1.448628 2.588071 0.609297 N -2.657045 3.182919 0.503252 C -3.844961 2.500766 0.043922 H -3.685015 1.417294 0.009573 H -4.159346 2.856917 -0.952246 H -4.663741 2.702566 0.755877 C -2.840191 4.585129 0.813426 H -1.867452 5.084501 0.908941 H -3.421042 4.730184 1.740522 H -3.391980 5.054515 -0.018938 N -0.644868 2.959010 1.620569 C -1.161696 3.332161 2.918753 H -2.213581 3.030609 3.011831 H -1.074616 4.417761 3.099881 H -0.576096 2.805108 3.690614 C 0.785893 3.049937 1.480446 H 1.062158 2.921224 0.427245 H 1.301879 2.297357 2.097419 H 1.115973 4.050029 1.813236 C 1.396509 -0.297119 -2.541081 H 1.535038 0.030039 -3.584890 H 1.539371 -1.384010 -2.494095 C 2.354896 0.384056 -1.607324 H 3.379390 0.039853 -1.817296 H 2.337854 1.476000 -1.753688 C 2.903010 -0.139405 0.678981 N 4.060523 0.540729 0.644792 C 4.161356 1.910192 0.191309 H 3.170781 2.375694 0.143589 H 4.651932 1.980798 -0.794159 H 4.768221 2.470757 0.921885 C 5.319042 -0.078770 1.012757 H 5.204971 -1.167770 1.090637 H 5.713143 0.326695 1.959835 H 6.048593 0.131732 0.212528 N 2.687491 -1.019842 1.702780 C 3.277415 -0.823910 3.015376 H 3.489996 0.241192 3.179640 H 4.202931 -1.408813 3.147569 H 2.551369 -1.161746 3.772850 C 2.238998 -2.374462 1.433080 H 2.012066 -2.480552 0.365423 H 1.349350 -2.628112 2.032547 H 3.042465 -3.085231 1.695705 C -0.941779 -1.030265 -2.576432 H -0.705861 -1.299770 -3.619201 H -1.952343 -0.604720 -2.547602 C -0.859108 -2.215358 -1.659767 H -1.676932 -2.915519 -1.890558 H 0.085946 -2.760098 -1.815278 C -1.528182 -2.518568 0.634559 N -1.505774 -3.864823 0.509612 C -0.366746 -4.607679 0.025372 H 0.517512 -3.965094 -0.041297 H -0.564330 -5.059854 -0.961495 H -0.145113 -5.418768 0.740243 C -2.661084 -4.666844 0.853109 H -3.546801 -4.027785 0.968829 H -2.504184 -5.246133 1.780082 H -2.847786 -5.376554 0.028736 N -2.172363 -2.003820 1.696949 C -2.146908 -2.656537 2.987201 H -1.385929 -3.448668 2.998833 H -3.127671 -3.090484 3.249053 H -1.884363 -1.906409 3.752601 C -2.952605 -0.794992 1.627079 H -3.054178 -0.485999 0.580240 H -2.494988 0.017873 2.213413 H -3.959146 -0.996646 2.033733 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.062937 0.011278 -0.092057 1 O 8.0000 0 15.999 0.044926 -0.004759 3.170866 2 H 1.0000 0 1.008 1.689193 -0.533859 3.830108 3 N 7.0000 0 14.007 3.697724 0.017524 -0.481964 4 N 7.0000 0 14.007 -1.949572 3.200075 -0.578778 5 N 7.0000 0 14.007 -1.847010 -3.244445 -0.556434 6 N 7.0000 0 14.007 0.019325 0.015540 -4.013381 7 C 6.0000 0 12.011 -0.771757 2.562050 -4.855854 8 H 1.0000 0 1.008 -1.368611 2.457138 -6.848894 9 H 1.0000 0 1.008 0.862094 3.831456 -4.721003 10 C 6.0000 0 12.011 -2.854196 3.481746 -3.166543 11 H 1.0000 0 1.008 -3.266836 5.476022 -3.588306 12 H 1.0000 0 1.008 -4.606726 2.409348 -3.508089 13 C 6.0000 0 12.011 -2.737510 4.890744 1.151405 14 N 7.0000 0 14.007 -5.021088 6.014845 0.951009 15 C 6.0000 0 12.011 -7.265924 4.725762 0.083001 16 H 1.0000 0 1.008 -6.963669 2.678298 0.018091 17 H 1.0000 0 1.008 -7.860024 5.398790 -1.799483 18 H 1.0000 0 1.008 -8.813193 5.107110 1.428401 19 C 6.0000 0 12.011 -5.367183 8.664639 1.537152 20 H 1.0000 0 1.008 -3.528972 9.608315 1.717649 21 H 1.0000 0 1.008 -6.464832 8.938753 3.289110 22 H 1.0000 0 1.008 -6.409914 9.551648 -0.035788 23 N 7.0000 0 14.007 -1.218624 5.591719 3.062431 24 C 6.0000 0 12.011 -2.195287 6.296872 5.515644 25 H 1.0000 0 1.008 -4.183062 5.727021 5.691535 26 H 1.0000 0 1.008 -2.030731 8.348358 5.857927 27 H 1.0000 0 1.008 -1.088664 5.300886 6.974249 28 C 6.0000 0 12.011 1.485122 5.763545 2.797637 29 H 1.0000 0 1.008 2.007187 5.520313 0.807376 30 H 1.0000 0 1.008 2.460194 4.341376 3.963548 31 H 1.0000 0 1.008 2.108883 7.653445 3.426519 32 C 6.0000 0 12.011 2.639020 -0.561474 -4.801947 33 H 1.0000 0 1.008 2.900802 0.056766 -6.774460 34 H 1.0000 0 1.008 2.908990 -2.615400 -4.713156 35 C 6.0000 0 12.011 4.450108 0.725761 -3.037403 36 H 1.0000 0 1.008 6.386122 0.075311 -3.434191 37 H 1.0000 0 1.008 4.417903 2.789236 -3.313990 38 C 6.0000 0 12.011 5.485893 -0.263437 1.283088 39 N 7.0000 0 14.007 7.673276 1.021830 1.218480 40 C 6.0000 0 12.011 7.863823 3.609740 0.361522 41 H 1.0000 0 1.008 5.991908 4.489411 0.271344 42 H 1.0000 0 1.008 8.790878 3.743165 -1.500742 43 H 1.0000 0 1.008 9.010631 4.669055 1.742110 44 C 6.0000 0 12.011 10.051532 -0.148854 1.913833 45 H 1.0000 0 1.008 9.835971 -2.206765 2.061006 46 H 1.0000 0 1.008 10.796276 0.617363 3.703551 47 H 1.0000 0 1.008 11.430184 0.248937 0.401620 48 N 7.0000 0 14.007 5.078622 -1.927221 3.217787 49 C 6.0000 0 12.011 6.193417 -1.556964 5.698236 50 H 1.0000 0 1.008 6.595136 0.455787 6.008649 51 H 1.0000 0 1.008 7.942389 -2.662271 5.948043 52 H 1.0000 0 1.008 4.821388 -2.195381 7.129653 53 C 6.0000 0 12.011 4.231093 -4.487082 2.708129 54 H 1.0000 0 1.008 3.802254 -4.687563 0.690549 55 H 1.0000 0 1.008 2.549903 -4.966413 3.840957 56 H 1.0000 0 1.008 5.749425 -5.830242 3.204419 57 C 6.0000 0 12.011 -1.779704 -1.946918 -4.868751 58 H 1.0000 0 1.008 -1.333884 -2.456209 -6.839298 59 H 1.0000 0 1.008 -3.689394 -1.142755 -4.814270 60 C 6.0000 0 12.011 -1.623479 -4.186420 -3.136505 61 H 1.0000 0 1.008 -3.168942 -5.509533 -3.572638 62 H 1.0000 0 1.008 0.162414 -5.215829 -3.430378 63 C 6.0000 0 12.011 -2.887845 -4.759404 1.199143 64 N 7.0000 0 14.007 -2.845500 -7.303456 0.963027 65 C 6.0000 0 12.011 -0.693049 -8.707252 0.047946 66 H 1.0000 0 1.008 0.977955 -7.492942 -0.078040 67 H 1.0000 0 1.008 -1.066430 -9.561737 -1.816962 68 H 1.0000 0 1.008 -0.274224 -10.239988 1.398857 69 C 6.0000 0 12.011 -5.028720 -8.819057 1.612142 70 H 1.0000 0 1.008 -6.702482 -7.611410 1.830821 71 H 1.0000 0 1.008 -4.732223 -9.913755 3.363867 72 H 1.0000 0 1.008 -5.381535 -10.160214 0.054303 73 N 7.0000 0 14.007 -4.105171 -3.786670 3.206769 74 C 6.0000 0 12.011 -4.057068 -5.020128 5.644992 75 H 1.0000 0 1.008 -2.619026 -6.517038 5.666973 76 H 1.0000 0 1.008 -5.910443 -5.840168 6.139820 77 H 1.0000 0 1.008 -3.560930 -3.602590 7.091388 78 C 6.0000 0 12.011 -5.579616 -1.502317 3.074733 79 H 1.0000 0 1.008 -5.771561 -0.918404 1.096495 80 H 1.0000 0 1.008 -4.714844 0.033775 4.182744 81 H 1.0000 0 1.008 -7.481702 -1.883387 3.843198 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.727628598730 0.00000000 0.00000000 H 2 1 0 0.978357192463 112.77808776 0.00000000 N 1 2 3 2.000726266974 94.02637701 341.96634981 N 1 2 3 1.977503061167 98.68746960 221.63779522 N 1 2 3 1.979878885600 97.78916533 100.52335591 N 1 2 3 2.075532933114 176.89714523 346.08647806 C 7 1 2 1.479831845932 107.23264120 248.32396039 H 8 7 1 1.102347437034 108.87008458 198.97604317 H 8 7 1 1.097203530086 108.36068658 81.04197330 C 5 1 2 1.458285080258 112.04001867 192.89415498 H 11 5 1 1.100547960360 110.70627345 200.49687652 H 11 5 1 1.102170380973 112.18345869 80.95863434 C 5 1 2 1.346310654837 129.40798745 3.83102341 N 14 5 1 1.351059870119 121.07836795 219.61457417 C 15 14 5 1.444805003761 123.53656921 38.26577659 H 16 15 14 1.095752326743 110.90384439 12.37891471 H 16 15 14 1.103644620940 111.64209354 250.08105018 H 16 15 14 1.103632310071 108.57607450 130.91224793 C 15 14 5 1.447737423101 121.51821669 220.07857734 H 20 15 14 1.097596352288 110.31562101 12.43418777 H 20 15 14 1.103601148634 111.95437639 250.24494739 H 20 15 14 1.103460098113 108.27915256 130.88137927 N 14 5 1 1.343985672159 120.65718375 42.74392310 C 24 14 5 1.446248418983 122.20195240 211.47016417 H 25 24 14 1.098207640406 110.33539607 13.95390112 H 25 24 14 1.104045553676 111.88711281 251.94533341 H 25 24 14 1.102942031563 108.36940793 132.66783997 C 24 14 5 1.440478344771 122.56358277 33.25565864 H 29 24 14 1.096412709104 109.65181006 8.24140261 H 29 24 14 1.101487146187 111.57200323 246.29079726 H 29 24 14 1.104484535583 108.94646040 127.07869482 C 7 1 2 1.479576291688 107.54163059 8.46564313 H 33 7 1 1.102615559700 108.87318658 199.22492083 H 33 7 1 1.097245923093 108.32083754 81.36512789 C 4 1 2 1.458643824360 111.56347460 195.72365534 H 36 4 1 1.100978027882 110.51621237 200.49119511 H 36 4 1 1.101841567264 111.93524315 80.83930690 C 4 1 2 1.337876716629 129.14836286 8.04115909 N 39 4 1 1.342977186262 122.38156258 217.05663516 C 40 39 4 1.446112671268 123.20767474 36.47723809 H 41 40 39 1.095539892558 110.67077611 14.94404918 H 41 40 39 1.103085323809 111.82514041 252.39965666 H 41 40 39 1.102841305884 108.17883657 133.18047693 C 40 39 4 1.450189011603 121.68048425 219.17063829 H 45 40 39 1.097723723321 110.58591427 12.27327177 H 45 40 39 1.103029609990 111.77105667 249.44602512 H 45 40 39 1.103142088760 107.95998877 130.26126888 N 39 4 1 1.367399310676 118.86768530 37.35488206 C 49 39 4 1.452346691969 121.72154825 209.33177621 H 50 49 39 1.098460211462 110.15545694 24.94464742 H 50 49 39 1.102799394399 112.18959801 262.67663013 H 50 49 39 1.102289833284 108.18992085 143.72989127 C 49 39 4 1.452198001861 120.67971978 49.33699239 H 54 49 39 1.096651934672 109.56983415 353.36680606 H 54 49 39 1.102348331454 111.27781282 231.63969805 H 54 49 39 1.104410814938 109.35895372 112.35579984 C 7 1 2 1.479748606173 106.95185039 128.72201826 H 58 7 1 1.102568102023 108.85565937 199.06861172 H 58 7 1 1.096886750863 108.20495654 81.37502039 C 6 1 2 1.458269292752 112.02283900 196.52249543 H 61 6 1 1.101057036504 110.69324875 202.52973997 H 61 6 1 1.101839995673 111.75932241 83.31217194 C 6 1 2 1.345036139323 128.91683551 7.17264384 N 64 6 1 1.352225776178 121.51966125 215.27345852 C 65 64 6 1.443506019917 123.80856707 40.45245622 H 66 65 64 1.095112601566 110.83007211 10.71986968 H 66 65 64 1.103362023427 111.69331556 248.57572778 H 66 65 64 1.103642558500 108.62506388 129.18063153 C 65 64 6 1.447746219550 121.09010864 221.00748832 H 70 65 64 1.098308896020 110.25527081 13.51201926 H 70 65 64 1.104297364558 112.11009916 251.42787433 H 70 65 64 1.103692331122 108.30051679 132.02161464 N 64 6 1 1.344844831846 120.90691321 38.09473611 C 74 64 6 1.446180335580 121.57487639 213.56768638 H 75 74 64 1.098496921773 110.31022737 12.10741697 H 75 74 64 1.103980682959 111.92469670 250.25927613 H 75 74 64 1.103385411536 108.43558172 130.84929283 C 74 64 6 1.440460126822 122.84349162 35.00511394 H 79 74 64 1.096204605953 109.45459088 8.84942225 H 79 74 64 1.101793977047 111.61344019 247.09017838 H 79 74 64 1.104153667404 108.82313884 127.37340795 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.264744912731 0.00000000 0.00000000 H 2 1 0 1.848827154908 112.77808776 0.00000000 N 1 2 3 3.780824713524 94.02637701 341.96634981 N 1 2 3 3.736939214597 98.68746960 221.63779522 N 1 2 3 3.741428872118 97.78916533 100.52335591 N 1 2 3 3.922188825520 176.89714523 346.08647806 C 7 1 2 2.796476913066 107.23264120 248.32396039 H 8 7 1 2.083134760425 108.87008458 198.97604317 H 8 7 1 2.073414185035 108.36068658 81.04197330 C 5 1 2 2.755759426870 112.04001867 192.89415498 H 11 5 1 2.079734242327 110.70627345 200.49687652 H 11 5 1 2.082800172959 112.18345869 80.95863434 C 5 1 2 2.544158428823 129.40798745 3.83102341 N 14 5 1 2.553133145055 121.07836795 219.61457417 C 15 14 5 2.730285774028 123.53656921 38.26577659 H 16 15 14 2.070671808150 110.90384439 12.37891471 H 16 15 14 2.085586082752 111.64209354 250.08105018 H 16 15 14 2.085562818582 108.57607450 130.91224793 C 15 14 5 2.735827243489 121.51821669 220.07857734 H 20 15 14 2.074156511415 110.31562101 12.43418777 H 20 15 14 2.085503931999 111.95437639 250.24494739 H 20 15 14 2.085237385143 108.27915256 130.88137927 N 14 5 1 2.539764848294 120.65718375 42.74392310 C 24 14 5 2.733013433495 122.20195240 211.47016417 H 25 24 14 2.075311678548 110.33539607 13.95390112 H 25 24 14 2.086343735822 111.88711281 251.94533341 H 25 24 14 2.084258381245 108.36940793 132.66783997 C 24 14 5 2.722109573461 122.56358277 33.25565864 H 29 24 14 2.071919749956 109.65181006 8.24140261 H 29 24 14 2.081509046329 111.57200323 246.29079726 H 29 24 14 2.087173291403 108.94646040 127.07869482 C 7 1 2 2.795993985534 107.54163059 8.46564313 H 33 7 1 2.083641438834 108.87318658 199.22492083 H 33 7 1 2.073494296208 108.32083754 81.36512789 C 4 1 2 2.756437354975 111.56347460 195.72365534 H 36 4 1 2.080546952163 110.51621237 200.49119511 H 36 4 1 2.082178805099 111.93524315 80.83930690 C 4 1 2 2.528220595378 129.14836286 8.04115909 N 39 4 1 2.537859086140 122.38156258 217.05663516 C 40 39 4 2.732756907489 123.20767474 36.47723809 H 41 40 39 2.070270365719 110.67077611 14.94404918 H 41 40 39 2.084529164348 111.82514041 252.39965666 H 41 40 39 2.084068037297 108.17883657 133.18047693 C 40 39 4 2.740460074352 121.68048425 219.17063829 H 45 40 39 2.074397207784 110.58591427 12.27327177 H 45 40 39 2.084423880486 111.77105667 249.44602512 H 45 40 39 2.084636434558 107.95998877 130.26126888 N 39 4 1 2.584010212890 118.86768530 37.35488206 C 49 39 4 2.744537499327 121.72154825 209.33177621 H 50 49 39 2.075788968673 110.15545694 24.94464742 H 50 49 39 2.083988836069 112.18959801 262.67663013 H 50 49 39 2.083025905112 108.18992085 143.72989127 C 49 39 4 2.744256515745 120.67971978 49.33699239 H 54 49 39 2.072371820764 109.56983415 353.36680606 H 54 49 39 2.083136450634 111.27781282 231.63969805 H 54 49 39 2.087033979574 109.35895372 112.35579984 C 7 1 2 2.796319612719 106.95185039 128.72201826 H 58 7 1 2.083551756821 108.85565937 199.06861172 H 58 7 1 2.072815559057 108.20495654 81.37502039 C 6 1 2 2.755729592807 112.02283900 196.52249543 H 61 6 1 2.080696256820 110.69324875 202.52973997 H 61 6 1 2.082175835224 111.75932241 83.31217194 C 6 1 2 2.541749943547 128.91683551 7.17264384 N 64 6 1 2.555336388205 121.51966125 215.27345852 C 65 64 6 2.727831050310 123.80856707 40.45245622 H 66 65 64 2.069462902767 110.83007211 10.71986968 H 66 65 64 2.085052050847 111.69331556 248.57572778 H 66 65 64 2.085582185306 108.62506388 129.18063153 C 65 64 6 2.735843866369 121.09010864 221.00748832 H 70 65 64 2.075503023927 110.25527081 13.51201926 H 70 65 64 2.086819589425 112.11009916 251.42787433 H 70 65 64 2.085676241930 108.30051679 132.02161464 N 64 6 1 2.541388424808 120.90691321 38.09473611 C 74 64 6 2.732884774509 121.57487639 213.56768638 H 75 74 64 2.075858341107 110.31022737 12.10741697 H 75 74 64 2.086221147931 111.92469670 250.25927613 H 75 74 64 2.085096247968 108.43558172 130.84929283 C 74 64 6 2.722075146528 122.84349162 35.00511394 H 79 74 64 2.071526491994 109.45459088 8.84942225 H 79 74 64 2.082088872623 111.61344019 247.09017838 H 79 74 64 2.086548041158 108.82313884 127.37340795 --------------------- BASIS SET INFORMATION --------------------- There are 7 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} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 7C basis set group => 5 Atom 8H basis set group => 6 Atom 9H basis set group => 6 Atom 10C basis set group => 5 Atom 11H basis set group => 6 Atom 12H basis set group => 6 Atom 13C basis set group => 5 Atom 14N basis set group => 7 Atom 15C basis set group => 5 Atom 16H basis set group => 6 Atom 17H basis set group => 6 Atom 18H basis set group => 6 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23N basis set group => 7 Atom 24C basis set group => 5 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28C basis set group => 5 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32C basis set group => 5 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35C basis set group => 5 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38C basis set group => 5 Atom 39N basis set group => 7 Atom 40C basis set group => 5 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44C basis set group => 5 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48N basis set group => 7 Atom 49C basis set group => 5 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53C basis set group => 5 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57C basis set group => 5 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60C basis set group => 5 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63C basis set group => 5 Atom 64N basis set group => 7 Atom 65C basis set group => 5 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69C basis set group => 5 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73N basis set group => 7 Atom 74C basis set group => 5 Atom 75H basis set group => 6 Atom 76H basis set group => 6 Atom 77H basis set group => 6 Atom 78C basis set group => 5 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H 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 7C basis set group => 5 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10C basis set group => 5 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 5 Atom 14N basis set group => 4 Atom 15C basis set group => 5 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23N basis set group => 4 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28C basis set group => 5 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32C basis set group => 5 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35C basis set group => 5 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38C basis set group => 5 Atom 39N basis set group => 4 Atom 40C basis set group => 5 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44C basis set group => 5 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48N basis set group => 4 Atom 49C basis set group => 5 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53C basis set group => 5 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 5 Atom 58H basis set group => 3 Atom 59H basis set group => 3 Atom 60C basis set group => 5 Atom 61H basis set group => 3 Atom 62H basis set group => 3 Atom 63C basis set group => 5 Atom 64N basis set group => 4 Atom 65C basis set group => 5 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69C basis set group => 5 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73N basis set group => 4 Atom 74C basis set group => 5 Atom 75H basis set group => 3 Atom 76H basis set group => 3 Atom 77H basis set group => 3 Atom 78C basis set group => 5 Atom 79H basis set group => 3 Atom 80H basis set group => 3 Atom 81H 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 ... 661 # of primitive gaussian functions ... 1189 # of contracted shells ... 335 # of contracted basis functions ... 699 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1195 # of primitive gaussian functions ... 3131 # of contracted shells ... 748 # of contracted aux-basis functions ... 2196 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.14 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 ( 0.008 sec) 43479 of 56280 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.007 sec) Storage of shell pair data ... done ( 0.007 sec) Shell pair data done in ( 0.023 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.747 sec ( 0.029 min) One electron matrix time ... 0.681 sec ( 0.011 min) = 39.0% Schwartz matrix evaluation time ... 0.568 sec ( 0.009 min) = 32.5% Two index repulsion integral time ... 0.176 sec ( 0.003 min) = 10.1% Cholesky decomposition of V ... 0.268 sec ( 0.004 min) = 15.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2196 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 003_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 5 Number of Electrons NEL .... 276 Basis Dimension Dim .... 699 Nuclear Repulsion ENuc .... 5059.4715918487 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.184e-04 Time for diagonalization ... 0.096 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.093 sec Total time needed ... 0.192 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 003_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 ( 0.5 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) ... 95330 ( 0.0 sec) # of grid points (after weights+screening) ... 81265 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 81265 Total number of batches ... 1313 Average number of points per batch ... 61 Average number of grid points per atom ... 991 Average number of shells per batch ... 224.89 (67.13%) Average number of basis functions per batch ... 471.39 (67.44%) Average number of large shells per batch ... 151.51 (67.37%) Average number of large basis fcns per batch ... 320.04 (67.89%) Maximum spatial batch extension ... 4.00, 5.04, 7.45 au Average spatial batch extension ... 0.11, 0.11, 0.11 au Time for grid setup = 0.656 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) ... 35166 ( 0.0 sec) # of grid points (after weights+screening) ... 30266 ( 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 ... 30266 Total number of batches ... 510 Average number of points per batch ... 59 Average number of grid points per atom ... 369 Average number of shells per batch ... 233.06 (69.57%) Average number of basis functions per batch ... 494.70 (70.77%) Average number of large shells per batch ... 158.24 (67.90%) Average number of large basis fcns per batch ... 336.85 (68.09%) Maximum spatial batch extension ... 3.98, 4.09, 7.27 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 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) ... 45210 ( 0.0 sec) # of grid points (after weights+screening) ... 38783 ( 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 ... 38783 Total number of batches ... 643 Average number of points per batch ... 60 Average number of grid points per atom ... 473 Average number of shells per batch ... 229.93 (68.64%) Average number of basis functions per batch ... 485.40 (69.44%) Average number of large shells per batch ... 155.45 (67.61%) Average number of large basis fcns per batch ... 330.12 (68.01%) Maximum spatial batch extension ... 3.80, 4.16, 5.15 au Average spatial batch extension ... 0.13, 0.14, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 82280 ( 0.0 sec) # of grid points (after weights+screening) ... 70406 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 70406 Total number of batches ... 1148 Average number of points per batch ... 61 Average number of grid points per atom ... 859 Average number of shells per batch ... 225.97 (67.45%) Average number of basis functions per batch ... 474.74 (67.92%) Average number of large shells per batch ... 152.56 (67.51%) Average number of large basis fcns per batch ... 321.63 (67.75%) Maximum spatial batch extension ... 4.92, 5.05, 7.65 au Average spatial batch extension ... 0.11, 0.11, 0.12 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 = 1.953 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! ( 0.4s) GEPOL surface points ... 2460 GEPOL Volume ... 4121.9393 GEPOL Surface-area ... 1632.6272 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.9s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2711.77338668 -2711.7733866812 0.000005 0.000005 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -2711.77338668 -0.0000000003 0.000005 0.000007 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 374730 ( 0.0 sec) # of grid points (after weights+screening) ... 310360 ( 1.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 310360 Total number of batches ... 4889 Average number of points per batch ... 63 Average number of grid points per atom ... 3785 Average number of shells per batch ... 215.37 (64.29%) Average number of basis functions per batch ... 445.81 (63.78%) Average number of large shells per batch ... 140.90 (65.42%) Average number of large basis fcns per batch ... 295.48 (66.28%) Maximum spatial batch extension ... 5.63, 3.87, 6.92 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 2.7 sec Final integration ... done ( 2.3 sec) Change in XC energy ... -0.001402951 Integrated number of electrons ... 276.000805821 Previous integrated no of electrons ... 275.989926871 Old exchange energy = -29.468015512 Eh New exchange energy = -29.467956901 Eh Exchange energy change after final integration = 0.000058611 Eh Total energy after final integration = -2711.774730794 Eh Final COS-X integration done in = 22.882 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2711.77473079 Eh -73791.14189 eV Components: Nuclear Repulsion : 5059.47159185 Eh 137675.22129 eV Electronic Energy : -7771.24632264 Eh -211466.36318 eV One Electron Energy: -13698.27477383 Eh -372749.00679 eV Two Electron Energy: 5927.02845118 Eh 161282.64361 eV CPCM Dielectric : -0.44559324 Eh -12.12521 eV Virial components: Potential Energy : -5410.66029854 Eh -147231.55183 eV Kinetic Energy : 2698.88556774 Eh 73440.40994 eV Virial Ratio : 2.00477574 DFT components: N(Alpha) : 140.000402841938 electrons N(Beta) : 136.000402979385 electrons N(Total) : 276.000805821323 electrons E(X) : -221.020813147658 Eh E(C) : -11.269194135000 Eh E(XC) : -232.290007282658 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.03203967 Charge-correction : 0.00927906 Eh 0.25250 eV Free-energy (cav+disp) : 0.00703311 Eh 0.19138 eV Corrected G(solv) : -2711.75841863 Eh -73790.69802 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2770e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6663e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.7361e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3862e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (003_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (003_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (003_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 : 6.105678 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.105678 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.517704 -6952.9902 1 1.0000 -30.021401 -816.9238 2 1.0000 -25.927617 -705.5263 3 1.0000 -25.920350 -705.3286 4 1.0000 -25.917558 -705.2526 5 1.0000 -19.000805 -517.0382 6 1.0000 -14.273734 -388.4081 7 1.0000 -14.254383 -387.8815 8 1.0000 -14.253766 -387.8647 9 1.0000 -14.242821 -387.5669 10 1.0000 -14.242365 -387.5545 11 1.0000 -14.241720 -387.5369 12 1.0000 -14.240773 -387.5111 13 1.0000 -14.220445 -386.9580 14 1.0000 -14.214730 -386.8025 15 1.0000 -14.212687 -386.7469 16 1.0000 -10.205916 -277.7171 17 1.0000 -10.195829 -277.4426 18 1.0000 -10.195325 -277.4289 19 1.0000 -10.111862 -275.1578 20 1.0000 -10.110278 -275.1146 21 1.0000 -10.110234 -275.1134 22 1.0000 -10.109030 -275.0807 23 1.0000 -10.105220 -274.9770 24 1.0000 -10.104781 -274.9651 25 1.0000 -10.096789 -274.7476 26 1.0000 -10.092632 -274.6345 27 1.0000 -10.091283 -274.5978 28 1.0000 -10.090648 -274.5805 29 1.0000 -10.088508 -274.5223 30 1.0000 -10.088291 -274.5164 31 1.0000 -10.088199 -274.5138 32 1.0000 -10.086172 -274.4587 33 1.0000 -10.085536 -274.4414 34 1.0000 -10.085357 -274.4365 35 1.0000 -10.085116 -274.4300 36 1.0000 -10.084779 -274.4208 37 1.0000 -3.593699 -97.7895 38 1.0000 -2.391996 -65.0895 39 1.0000 -2.383263 -64.8519 40 1.0000 -2.377144 -64.6854 41 1.0000 -1.025583 -27.9075 42 1.0000 -1.016005 -27.6469 43 1.0000 -1.014322 -27.6011 44 1.0000 -0.997891 -27.1540 45 1.0000 -0.984529 -26.7904 46 1.0000 -0.937839 -25.5199 47 1.0000 -0.930178 -25.3114 48 1.0000 -0.928603 -25.2686 49 1.0000 -0.917454 -24.9652 50 1.0000 -0.911570 -24.8051 51 1.0000 -0.905286 -24.6341 52 1.0000 -0.789606 -21.4863 53 1.0000 -0.786042 -21.3893 54 1.0000 -0.753399 -20.5010 55 1.0000 -0.735376 -20.0106 56 1.0000 -0.732489 -19.9320 57 1.0000 -0.727842 -19.8056 58 1.0000 -0.719671 -19.5832 59 1.0000 -0.714255 -19.4359 60 1.0000 -0.713287 -19.4095 61 1.0000 -0.711238 -19.3538 62 1.0000 -0.708535 -19.2802 63 1.0000 -0.691489 -18.8164 64 1.0000 -0.671993 -18.2859 65 1.0000 -0.663966 -18.0674 66 1.0000 -0.661152 -17.9908 67 1.0000 -0.638209 -17.3665 68 1.0000 -0.635995 -17.3063 69 1.0000 -0.611208 -16.6318 70 1.0000 -0.569207 -15.4889 71 1.0000 -0.565937 -15.3999 72 1.0000 -0.560422 -15.2499 73 1.0000 -0.551946 -15.0192 74 1.0000 -0.548748 -14.9322 75 1.0000 -0.543962 -14.8020 76 1.0000 -0.542709 -14.7679 77 1.0000 -0.537737 -14.6326 78 1.0000 -0.537639 -14.6299 79 1.0000 -0.524801 -14.2806 80 1.0000 -0.520312 -14.1584 81 1.0000 -0.517659 -14.0862 82 1.0000 -0.510394 -13.8885 83 1.0000 -0.502753 -13.6806 84 1.0000 -0.499258 -13.5855 85 1.0000 -0.494506 -13.4562 86 1.0000 -0.478046 -13.0083 87 1.0000 -0.476386 -12.9631 88 1.0000 -0.473916 -12.8959 89 1.0000 -0.471565 -12.8319 90 1.0000 -0.469875 -12.7859 91 1.0000 -0.469162 -12.7665 92 1.0000 -0.465376 -12.6635 93 1.0000 -0.463209 -12.6046 94 1.0000 -0.460283 -12.5249 95 1.0000 -0.456433 -12.4202 96 1.0000 -0.456187 -12.4135 97 1.0000 -0.454179 -12.3588 98 1.0000 -0.447300 -12.1717 99 1.0000 -0.446433 -12.1480 100 1.0000 -0.435032 -11.8378 101 1.0000 -0.433724 -11.8022 102 1.0000 -0.422835 -11.5059 103 1.0000 -0.420373 -11.4389 104 1.0000 -0.419443 -11.4136 105 1.0000 -0.416056 -11.3214 106 1.0000 -0.413459 -11.2508 107 1.0000 -0.412117 -11.2143 108 1.0000 -0.410415 -11.1680 109 1.0000 -0.406776 -11.0689 110 1.0000 -0.404824 -11.0158 111 1.0000 -0.403879 -10.9901 112 1.0000 -0.403349 -10.9757 113 1.0000 -0.401607 -10.9283 114 1.0000 -0.397614 -10.8196 115 1.0000 -0.396259 -10.7827 116 1.0000 -0.394379 -10.7316 117 1.0000 -0.391483 -10.6528 118 1.0000 -0.389632 -10.6024 119 1.0000 -0.387023 -10.5314 120 1.0000 -0.385870 -10.5001 121 1.0000 -0.384069 -10.4510 122 1.0000 -0.381488 -10.3808 123 1.0000 -0.380099 -10.3430 124 1.0000 -0.376997 -10.2586 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2.518228 68.5245 560 0.0000 2.521138 68.6037 561 0.0000 2.524863 68.7050 562 0.0000 2.527783 68.7845 563 0.0000 2.557921 69.6046 564 0.0000 2.576015 70.0969 565 0.0000 2.581044 70.2338 566 0.0000 2.608140 70.9711 567 0.0000 2.623107 71.3784 568 0.0000 2.630649 71.5836 569 0.0000 2.648670 72.0740 570 0.0000 2.657689 72.3194 571 0.0000 2.668964 72.6262 572 0.0000 2.686159 73.0941 573 0.0000 2.689362 73.1813 574 0.0000 2.698811 73.4384 575 0.0000 2.716692 73.9250 576 0.0000 2.729563 74.2752 577 0.0000 2.741941 74.6120 578 0.0000 2.749351 74.8136 579 0.0000 2.755113 74.9704 580 0.0000 2.759509 75.0900 581 0.0000 2.760836 75.1262 582 0.0000 2.780299 75.6558 583 0.0000 2.798946 76.1632 584 0.0000 2.820290 76.7440 585 0.0000 2.844434 77.4010 586 0.0000 2.863644 77.9237 587 0.0000 2.882945 78.4489 588 0.0000 2.932594 79.7999 589 0.0000 2.935953 79.8914 590 0.0000 2.945687 80.1562 591 0.0000 2.954838 80.4052 592 0.0000 2.961121 80.5762 593 0.0000 2.981074 81.1192 594 0.0000 2.995590 81.5142 595 0.0000 3.005195 81.7755 596 0.0000 3.028143 82.4000 597 0.0000 3.099668 84.3462 598 0.0000 3.101931 84.4078 599 0.0000 3.114629 84.7534 600 0.0000 3.129592 85.1605 601 0.0000 3.179885 86.5291 602 0.0000 3.192436 86.8706 603 0.0000 3.207602 87.2833 604 0.0000 3.214243 87.4640 605 0.0000 3.221836 87.6706 606 0.0000 3.230520 87.9069 607 0.0000 3.235234 88.0352 608 0.0000 3.241683 88.2107 609 0.0000 3.306651 89.9785 610 0.0000 3.569061 97.1191 611 0.0000 3.677358 100.0660 612 0.0000 3.691335 100.4463 613 0.0000 3.732003 101.5530 614 0.0000 3.772975 102.6679 615 0.0000 3.786808 103.0443 616 0.0000 3.813600 103.7733 617 0.0000 3.943188 107.2996 618 0.0000 3.949035 107.4587 619 0.0000 4.000529 108.8599 620 0.0000 4.005308 108.9900 621 0.0000 4.062371 110.5427 622 0.0000 4.065332 110.6233 623 0.0000 4.069842 110.7460 624 0.0000 4.074815 110.8814 625 0.0000 4.094437 111.4153 626 0.0000 4.105146 111.7067 627 0.0000 4.122018 112.1658 628 0.0000 4.134822 112.5142 629 0.0000 4.139008 112.6281 630 0.0000 4.207556 114.4934 631 0.0000 4.218098 114.7803 632 0.0000 4.221314 114.8678 633 0.0000 4.236224 115.2735 634 0.0000 4.255380 115.7948 635 0.0000 4.264516 116.0434 636 0.0000 4.320665 117.5713 637 0.0000 4.321194 117.5857 638 0.0000 4.324783 117.6833 639 0.0000 4.479044 121.8810 640 0.0000 4.481284 121.9419 641 0.0000 4.489052 122.1533 642 0.0000 4.591615 124.9442 643 0.0000 4.623514 125.8122 644 0.0000 4.653116 126.6177 645 0.0000 4.655119 126.6722 646 0.0000 4.676549 127.2554 647 0.0000 4.687526 127.5541 648 0.0000 4.723132 128.5230 649 0.0000 4.733678 128.8099 650 0.0000 4.742804 129.0583 651 0.0000 4.751608 129.2978 652 0.0000 4.786102 130.2365 653 0.0000 4.796133 130.5094 654 0.0000 4.935564 134.3035 655 0.0000 4.954334 134.8143 656 0.0000 4.970030 135.2414 657 0.0000 4.997305 135.9836 658 0.0000 5.000481 136.0700 659 0.0000 5.065376 137.8359 660 0.0000 5.071191 137.9941 661 0.0000 5.081700 138.2801 662 0.0000 5.117267 139.2479 663 0.0000 5.131660 139.6396 664 0.0000 5.137629 139.8020 665 0.0000 5.156903 140.3265 666 0.0000 5.194287 141.3437 667 0.0000 5.235647 142.4692 668 0.0000 5.240807 142.6096 669 0.0000 5.349278 145.5612 670 0.0000 5.379439 146.3820 671 0.0000 5.439030 148.0035 672 0.0000 6.080082 165.4474 673 0.0000 6.318819 171.9438 674 0.0000 6.473963 176.1655 675 0.0000 6.499516 176.8608 676 0.0000 6.799627 185.0273 677 0.0000 6.951072 189.1483 678 0.0000 8.400345 228.5850 679 0.0000 8.404563 228.6998 680 0.0000 8.407217 228.7720 681 0.0000 8.426548 229.2980 682 0.0000 8.430446 229.4041 683 0.0000 8.435004 229.5281 684 0.0000 8.496421 231.1994 685 0.0000 8.502501 231.3648 686 0.0000 8.632394 234.8994 687 0.0000 9.193615 250.1710 688 0.0000 9.200152 250.3489 689 0.0000 9.211071 250.6460 690 0.0000 9.371119 255.0011 691 0.0000 9.377985 255.1879 692 0.0000 9.522636 259.1241 693 0.0000 9.662179 262.9213 694 0.0000 31.986443 870.3954 695 0.0000 32.026881 871.4957 696 0.0000 32.049069 872.0995 697 0.0000 32.147029 874.7651 698 0.0000 43.799831 1191.8540 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.517656 3.331335 1 O : -0.437778 0.247012 2 H : 0.329655 0.004555 3 N : -0.668679 0.107753 4 N : -0.781979 0.140787 5 N : -0.743154 0.128030 6 N : -0.906669 -0.110921 7 C : 0.167019 0.007049 8 H : 0.156259 -0.008466 9 H : 0.151903 0.000028 10 C : 0.089916 -0.006509 11 H : 0.149555 0.003597 12 H : 0.157536 0.006051 13 C : 0.459638 -0.004358 14 N : -0.292137 0.019584 15 C : -0.239245 -0.001313 16 H : 0.192757 0.000046 17 H : 0.157856 0.001033 18 H : 0.170505 0.001070 19 C : -0.207011 0.000593 20 H : 0.169911 -0.000003 21 H : 0.157062 0.000937 22 H : 0.165562 0.000804 23 N : -0.289313 0.027332 24 C : -0.208190 -0.000265 25 H : 0.171863 -0.000013 26 H : 0.157366 0.001279 27 H : 0.160832 0.001859 28 C : -0.235470 -0.000953 29 H : 0.217806 0.000750 30 H : 0.165613 0.001789 31 H : 0.160277 0.000357 32 C : 0.168685 0.006442 33 H : 0.158366 -0.009381 34 H : 0.153167 0.000065 35 C : 0.090507 -0.004390 36 H : 0.154069 0.002773 37 H : 0.162386 0.003986 38 C : 0.427726 -0.002568 39 N : -0.277321 0.019838 40 C : -0.237357 -0.001349 41 H : 0.189500 0.000050 42 H : 0.167030 0.001074 43 H : 0.176970 0.001198 44 C : -0.217186 0.000189 45 H : 0.177292 -0.000008 46 H : 0.164202 0.000832 47 H : 0.175575 0.001040 48 N : -0.382641 0.027508 49 C : -0.207218 -0.000739 50 H : 0.176120 0.000028 51 H : 0.162469 0.001466 52 H : 0.174207 0.001496 53 C : -0.252134 -0.001346 54 H : 0.235134 0.000566 55 H : 0.172853 0.001456 56 H : 0.176320 0.001571 57 C : 0.177055 0.006622 58 H : 0.156522 -0.008196 59 H : 0.150049 0.000132 60 C : 0.075362 -0.005958 61 H : 0.154249 0.003251 62 H : 0.159051 0.005576 63 C : 0.444945 -0.003031 64 N : -0.290863 0.015056 65 C : -0.226792 -0.001183 66 H : 0.176660 0.000029 67 H : 0.160128 0.000729 68 H : 0.167095 0.000828 69 C : -0.207692 0.000723 70 H : 0.169153 -0.000026 71 H : 0.155799 0.000464 72 H : 0.164490 0.000620 73 N : -0.285336 0.027343 74 C : -0.216380 -0.000330 75 H : 0.177055 -0.000023 76 H : 0.156676 0.001182 77 H : 0.162563 0.001869 78 C : -0.237477 -0.001378 79 H : 0.222469 0.000941 80 H : 0.170706 0.001523 81 H : 0.158870 0.000612 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.738583 s : 6.738583 pz : 4.144633 p : 12.545569 px : 4.255040 py : 4.145896 dz2 : 1.060761 d : 6.184538 dxz : 1.167411 dyz : 1.282224 dx2y2 : 1.350990 dxy : 1.323151 f0 : 0.004636 f : 0.013542 f+1 : 0.002333 f-1 : 0.002756 f+2 : 0.000309 f-2 : 0.000322 f+3 : 0.001786 f-3 : 0.001400 g0 : 0.000043 g : 0.000113 g+1 : 0.000017 g-1 : 0.000021 g+2 : 0.000006 g-2 : 0.000005 g+3 : 0.000003 g-3 : 0.000001 g+4 : 0.000009 g-4 : 0.000009 1 O s : 3.790703 s : 3.790703 pz : 1.460318 p : 4.624915 px : 1.466026 py : 1.698571 dz2 : 0.005816 d : 0.020825 dxz : 0.004526 dyz : 0.003441 dx2y2 : 0.004052 dxy : 0.002989 f0 : 0.000357 f : 0.001335 f+1 : 0.000146 f-1 : 0.000220 f+2 : 0.000183 f-2 : 0.000105 f+3 : 0.000128 f-3 : 0.000197 2 H s : 0.618061 s : 0.618061 pz : 0.013992 p : 0.052284 px : 0.023355 py : 0.014937 3 N s : 3.593011 s : 3.593011 pz : 1.157690 p : 4.019388 px : 1.299194 py : 1.562504 dz2 : 0.013153 d : 0.052476 dxz : 0.014497 dyz : 0.011336 dx2y2 : 0.006639 dxy : 0.006851 f0 : 0.000709 f : 0.003804 f+1 : 0.000706 f-1 : 0.000519 f+2 : 0.000639 f-2 : 0.000447 f+3 : 0.000357 f-3 : 0.000426 4 N s : 3.662765 s : 3.662765 pz : 1.174495 p : 4.062825 px : 1.579736 py : 1.308594 dz2 : 0.013552 d : 0.052650 dxz : 0.012697 dyz : 0.012981 dx2y2 : 0.007766 dxy : 0.005655 f0 : 0.000668 f : 0.003739 f+1 : 0.000570 f-1 : 0.000618 f+2 : 0.000510 f-2 : 0.000522 f+3 : 0.000390 f-3 : 0.000462 5 N s : 3.644671 s : 3.644671 pz : 1.171807 p : 4.042632 px : 1.445734 py : 1.425091 dz2 : 0.013202 d : 0.052102 dxz : 0.011304 dyz : 0.014257 dx2y2 : 0.005441 dxy : 0.007898 f0 : 0.000670 f : 0.003749 f+1 : 0.000522 f-1 : 0.000679 f+2 : 0.000418 f-2 : 0.000634 f+3 : 0.000377 f-3 : 0.000449 6 N s : 3.561374 s : 3.561374 pz : 1.444042 p : 4.242314 px : 1.399949 py : 1.398322 dz2 : 0.013867 d : 0.099711 dxz : 0.018034 dyz : 0.018099 dx2y2 : 0.024749 dxy : 0.024963 f0 : 0.000362 f : 0.003270 f+1 : 0.000495 f-1 : 0.000521 f+2 : 0.000306 f-2 : 0.000282 f+3 : 0.000668 f-3 : 0.000637 7 C s : 2.893055 s : 2.893055 pz : 1.043818 p : 2.890790 px : 1.004108 py : 0.842864 dz2 : 0.012509 d : 0.049135 dxz : 0.006362 dyz : 0.007495 dx2y2 : 0.009756 dxy : 0.013013 8 H s : 0.843741 s : 0.843741 9 H s : 0.848097 s : 0.848097 10 C s : 2.888551 s : 2.888551 pz : 0.824710 p : 2.969221 px : 1.073043 py : 1.071468 dz2 : 0.015653 d : 0.052313 dxz : 0.012769 dyz : 0.007831 dx2y2 : 0.008215 dxy : 0.007844 11 H s : 0.850445 s : 0.850445 12 H s : 0.842464 s : 0.842464 13 C s : 2.809625 s : 2.809625 pz : 0.905054 p : 2.622928 px : 0.831913 py : 0.885960 dz2 : 0.017106 d : 0.107809 dxz : 0.030555 dyz : 0.021071 dx2y2 : 0.018792 dxy : 0.020285 14 N s : 3.406367 s : 3.406367 pz : 1.548352 p : 3.856750 px : 1.124223 py : 1.184175 dz2 : 0.003046 d : 0.029020 dxz : 0.004356 dyz : 0.004157 dx2y2 : 0.008714 dxy : 0.008748 15 C s : 3.133496 s : 3.133496 pz : 1.085237 p : 3.062529 px : 0.910635 py : 1.066657 dz2 : 0.008847 d : 0.043220 dxz : 0.012896 dyz : 0.003650 dx2y2 : 0.009970 dxy : 0.007858 16 H s : 0.807243 s : 0.807243 17 H s : 0.842144 s : 0.842144 18 H s : 0.829495 s : 0.829495 19 C s : 3.130375 s : 3.130375 pz : 1.102280 p : 3.033641 px : 1.122725 py : 0.808636 dz2 : 0.007584 d : 0.042995 dxz : 0.007493 dyz : 0.009741 dx2y2 : 0.010619 dxy : 0.007560 20 H s : 0.830089 s : 0.830089 21 H s : 0.842938 s : 0.842938 22 H s : 0.834438 s : 0.834438 23 N s : 3.405761 s : 3.405761 pz : 1.163773 p : 3.854238 px : 1.139227 py : 1.551238 dz2 : 0.007246 d : 0.029313 dxz : 0.009003 dyz : 0.004097 dx2y2 : 0.004102 dxy : 0.004866 24 C s : 3.127093 s : 3.127093 pz : 0.858707 p : 3.038070 px : 1.086757 py : 1.092606 dz2 : 0.012272 d : 0.043027 dxz : 0.008220 dyz : 0.009849 dx2y2 : 0.008824 dxy : 0.003861 25 H s : 0.828137 s : 0.828137 26 H s : 0.842634 s : 0.842634 27 H s : 0.839168 s : 0.839168 28 C s : 3.150240 s : 3.150240 pz : 1.125395 p : 3.041805 px : 0.818590 py : 1.097821 dz2 : 0.008747 d : 0.043425 dxz : 0.006740 dyz : 0.004463 dx2y2 : 0.012079 dxy : 0.011397 29 H s : 0.782194 s : 0.782194 30 H s : 0.834387 s : 0.834387 31 H s : 0.839723 s : 0.839723 32 C s : 2.891362 s : 2.891362 pz : 1.044180 p : 2.890975 px : 0.794832 py : 1.051962 dz2 : 0.012089 d : 0.048978 dxz : 0.009878 dyz : 0.004308 dx2y2 : 0.016109 dxy : 0.006594 33 H s : 0.841634 s : 0.841634 34 H s : 0.846833 s : 0.846833 35 C s : 2.886145 s : 2.886145 pz : 0.822111 p : 2.971323 px : 1.078830 py : 1.070383 dz2 : 0.015665 d : 0.052024 dxz : 0.010131 dyz : 0.010041 dx2y2 : 0.011573 dxy : 0.004615 36 H s : 0.845931 s : 0.845931 37 H s : 0.837614 s : 0.837614 38 C s : 2.829275 s : 2.829275 pz : 0.882320 p : 2.635874 px : 0.904897 py : 0.848656 dz2 : 0.016166 d : 0.107126 dxz : 0.032833 dyz : 0.019801 dx2y2 : 0.016994 dxy : 0.021331 39 N s : 3.403737 s : 3.403737 pz : 1.529926 p : 3.844056 px : 1.129417 py : 1.184714 dz2 : 0.003091 d : 0.029528 dxz : 0.004698 dyz : 0.003988 dx2y2 : 0.008703 dxy : 0.009048 40 C s : 3.136628 s : 3.136628 pz : 1.092367 p : 3.057934 px : 1.144618 py : 0.820949 dz2 : 0.008536 d : 0.042795 dxz : 0.006304 dyz : 0.010192 dx2y2 : 0.010524 dxy : 0.007240 41 H s : 0.810500 s : 0.810500 42 H s : 0.832970 s : 0.832970 43 H s : 0.823030 s : 0.823030 44 C s : 3.135991 s : 3.135991 pz : 1.103387 p : 3.038619 px : 0.874824 py : 1.060407 dz2 : 0.007813 d : 0.042576 dxz : 0.013228 dyz : 0.003575 dx2y2 : 0.010242 dxy : 0.007717 45 H s : 0.822708 s : 0.822708 46 H s : 0.835798 s : 0.835798 47 H s : 0.824425 s : 0.824425 48 N s : 3.453234 s : 3.453234 pz : 1.159664 p : 3.900693 px : 1.530250 py : 1.210779 dz2 : 0.006944 d : 0.028714 dxz : 0.004887 dyz : 0.008408 dx2y2 : 0.004557 dxy : 0.003919 49 C s : 3.129595 s : 3.129595 pz : 0.851605 p : 3.035135 px : 1.063460 py : 1.120070 dz2 : 0.012423 d : 0.042488 dxz : 0.012521 dyz : 0.004695 dx2y2 : 0.006784 dxy : 0.006065 50 H s : 0.823880 s : 0.823880 51 H s : 0.837531 s : 0.837531 52 H s : 0.825793 s : 0.825793 53 C s : 3.162367 s : 3.162367 pz : 1.125773 p : 3.047217 px : 1.089144 py : 0.832299 dz2 : 0.009127 d : 0.042550 dxz : 0.005640 dyz : 0.004749 dx2y2 : 0.009855 dxy : 0.013179 54 H s : 0.764866 s : 0.764866 55 H s : 0.827147 s : 0.827147 56 H s : 0.823680 s : 0.823680 57 C s : 2.888925 s : 2.888925 pz : 1.039694 p : 2.885032 px : 0.968647 py : 0.876691 dz2 : 0.012080 d : 0.048988 dxz : 0.004774 dyz : 0.009496 dx2y2 : 0.008155 dxy : 0.014482 58 H s : 0.843478 s : 0.843478 59 H s : 0.849951 s : 0.849951 60 C s : 2.885113 s : 2.885113 pz : 0.828816 p : 2.987318 px : 1.069407 py : 1.089096 dz2 : 0.015629 d : 0.052207 dxz : 0.007818 dyz : 0.012672 dx2y2 : 0.004211 dxy : 0.011877 61 H s : 0.845751 s : 0.845751 62 H s : 0.840949 s : 0.840949 63 C s : 2.813591 s : 2.813591 pz : 0.904191 p : 2.633765 px : 0.883884 py : 0.845690 dz2 : 0.017849 d : 0.107699 dxz : 0.015900 dyz : 0.037104 dx2y2 : 0.022245 dxy : 0.014601 64 N s : 3.404699 s : 3.404699 pz : 1.542850 p : 3.857135 px : 1.214881 py : 1.099404 dz2 : 0.003118 d : 0.029029 dxz : 0.003800 dyz : 0.004710 dx2y2 : 0.008951 dxy : 0.008450 65 C s : 3.129353 s : 3.129353 pz : 1.082895 p : 3.054074 px : 0.918795 py : 1.052384 dz2 : 0.008714 d : 0.043365 dxz : 0.006187 dyz : 0.010740 dx2y2 : 0.005417 dxy : 0.012307 66 H s : 0.823340 s : 0.823340 67 H s : 0.839872 s : 0.839872 68 H s : 0.832905 s : 0.832905 69 C s : 3.130757 s : 3.130757 pz : 1.099813 p : 3.033906 px : 0.905695 py : 1.028397 dz2 : 0.007491 d : 0.043029 dxz : 0.005224 dyz : 0.012238 dx2y2 : 0.005599 dxy : 0.012476 70 H s : 0.830847 s : 0.830847 71 H s : 0.844201 s : 0.844201 72 H s : 0.835510 s : 0.835510 73 N s : 3.400850 s : 3.400850 pz : 1.148300 p : 3.855204 px : 1.435125 py : 1.271780 dz2 : 0.007294 d : 0.029282 dxz : 0.005857 dyz : 0.007413 dx2y2 : 0.004384 dxy : 0.004334 74 C s : 3.131933 s : 3.131933 pz : 0.864947 p : 3.041334 px : 1.115214 py : 1.061174 dz2 : 0.011518 d : 0.043113 dxz : 0.006689 dyz : 0.012457 dx2y2 : 0.003681 dxy : 0.008768 75 H s : 0.822945 s : 0.822945 76 H s : 0.843324 s : 0.843324 77 H s : 0.837437 s : 0.837437 78 C s : 3.150852 s : 3.150852 pz : 1.131881 p : 3.043254 px : 1.006731 py : 0.904641 dz2 : 0.008452 d : 0.043371 dxz : 0.004074 dyz : 0.007339 dx2y2 : 0.012144 dxy : 0.011362 79 H s : 0.777531 s : 0.777531 80 H s : 0.829294 s : 0.829294 81 H s : 0.841130 s : 0.841130 SPIN 0 Fes : 0.062730 s : 0.062730 pz : 0.015332 p : 0.036092 px : 0.007331 py : 0.013428 dz2 : 0.269065 d : 3.232263 dxz : 0.848339 dyz : 0.748856 dx2y2 : 0.677419 dxy : 0.688584 f0 : 0.000038 f : 0.000269 f+1 : 0.000157 f-1 : 0.000327 f+2 : 0.000005 f-2 : 0.000006 f+3 : -0.000275 f-3 : 0.000010 g0 : -0.000014 g : -0.000018 g+1 : -0.000003 g-1 : -0.000004 g+2 : 0.000002 g-2 : 0.000002 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000001 g-4 : -0.000000 1 O s : 0.005607 s : 0.005607 pz : -0.022894 p : 0.240428 px : 0.064779 py : 0.198543 dz2 : 0.000288 d : 0.000897 dxz : 0.000400 dyz : -0.000150 dx2y2 : 0.000184 dxy : 0.000175 f0 : 0.000017 f : 0.000079 f+1 : 0.000095 f-1 : 0.000005 f+2 : -0.000010 f-2 : -0.000001 f+3 : -0.000011 f-3 : -0.000016 2 H s : 0.003020 s : 0.003020 pz : -0.000084 p : 0.001535 px : 0.000118 py : 0.001500 3 N s : 0.018912 s : 0.018912 pz : 0.003392 p : 0.085445 px : 0.027044 py : 0.055009 dz2 : 0.000104 d : 0.003349 dxz : 0.000602 dyz : 0.000071 dx2y2 : 0.000737 dxy : 0.001836 f0 : 0.000021 f : 0.000047 f+1 : 0.000018 f-1 : 0.000004 f+2 : 0.000014 f-2 : 0.000012 f+3 : -0.000004 f-3 : -0.000018 4 N s : 0.021250 s : 0.021250 pz : 0.005824 p : 0.115864 px : 0.071991 py : 0.038048 dz2 : 0.000065 d : 0.003637 dxz : 0.000344 dyz : 0.000530 dx2y2 : 0.001662 dxy : 0.001038 f0 : 0.000019 f : 0.000036 f+1 : 0.000013 f-1 : 0.000014 f+2 : 0.000018 f-2 : 0.000012 f+3 : -0.000010 f-3 : -0.000030 5 N s : 0.021220 s : 0.021220 pz : 0.003407 p : 0.103396 px : 0.048569 py : 0.051419 dz2 : 0.000031 d : 0.003377 dxz : 0.000124 dyz : 0.000574 dx2y2 : 0.001619 dxy : 0.001028 f0 : 0.000017 f : 0.000039 f+1 : 0.000004 f-1 : 0.000018 f+2 : 0.000019 f-2 : 0.000015 f+3 : -0.000008 f-3 : -0.000027 6 N s : -0.012468 s : -0.012468 pz : -0.095185 p : -0.100412 px : -0.002591 py : -0.002636 dz2 : 0.000542 d : 0.001821 dxz : 0.000629 dyz : 0.000629 dx2y2 : 0.000005 dxy : 0.000016 f0 : 0.000029 f : 0.000138 f+1 : 0.000050 f-1 : 0.000049 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000003 7 C s : 0.000282 s : 0.000282 pz : 0.001176 p : 0.007382 px : 0.001910 py : 0.004295 dz2 : -0.000363 d : -0.000615 dxz : -0.000075 dyz : -0.000128 dx2y2 : -0.000030 dxy : -0.000018 8 H s : -0.008466 s : -0.008466 9 H s : 0.000028 s : 0.000028 10 C s : -0.001843 s : -0.001843 pz : -0.003858 p : -0.005586 px : -0.001522 py : -0.000206 dz2 : 0.000169 d : 0.000919 dxz : 0.000387 dyz : 0.000209 dx2y2 : 0.000038 dxy : 0.000117 11 H s : 0.003597 s : 0.003597 12 H s : 0.006051 s : 0.006051 13 C s : -0.001400 s : -0.001400 pz : -0.001648 p : -0.005116 px : 0.000689 py : -0.004157 dz2 : 0.000239 d : 0.002158 dxz : 0.000583 dyz : 0.000259 dx2y2 : 0.000540 dxy : 0.000538 14 N s : 0.001528 s : 0.001528 pz : 0.012730 p : 0.018072 px : 0.002685 py : 0.002657 dz2 : -0.000009 d : -0.000016 dxz : -0.000006 dyz : 0.000008 dx2y2 : -0.000018 dxy : 0.000009 15 C s : -0.000263 s : -0.000263 pz : -0.000300 p : -0.001206 px : -0.000673 py : -0.000234 dz2 : 0.000043 d : 0.000157 dxz : 0.000102 dyz : 0.000003 dx2y2 : 0.000010 dxy : -0.000001 16 H s : 0.000046 s : 0.000046 17 H s : 0.001033 s : 0.001033 18 H s : 0.001070 s : 0.001070 19 C s : -0.000139 s : -0.000139 pz : -0.000223 p : 0.000597 px : -0.000148 py : 0.000968 dz2 : 0.000012 d : 0.000135 dxz : 0.000021 dyz : 0.000084 dx2y2 : 0.000005 dxy : 0.000014 20 H s : -0.000003 s : -0.000003 21 H s : 0.000937 s : 0.000937 22 H s : 0.000804 s : 0.000804 23 N s : 0.001677 s : 0.001677 pz : 0.005752 p : 0.025715 px : 0.001914 py : 0.018049 dz2 : -0.000026 d : -0.000061 dxz : 0.000011 dyz : -0.000012 dx2y2 : -0.000022 dxy : -0.000012 24 C s : -0.000320 s : -0.000320 pz : 0.000362 p : -0.000151 px : -0.000244 py : -0.000269 dz2 : 0.000047 d : 0.000207 dxz : 0.000008 dyz : 0.000127 dx2y2 : 0.000020 dxy : 0.000005 25 H s : -0.000013 s : -0.000013 26 H s : 0.001279 s : 0.001279 27 H s : 0.001859 s : 0.001859 28 C s : -0.000347 s : -0.000347 pz : 0.000303 p : -0.000743 px : -0.001165 py : 0.000118 dz2 : 0.000002 d : 0.000137 dxz : 0.000021 dyz : -0.000008 dx2y2 : -0.000010 dxy : 0.000132 29 H s : 0.000750 s : 0.000750 30 H s : 0.001789 s : 0.001789 31 H s : 0.000357 s : 0.000357 32 C s : 0.000984 s : 0.000984 pz : 0.000664 p : 0.006128 px : 0.004622 py : 0.000842 dz2 : -0.000356 d : -0.000670 dxz : -0.000245 dyz : -0.000006 dx2y2 : -0.000063 dxy : -0.000001 33 H s : -0.009381 s : -0.009381 34 H s : 0.000065 s : 0.000065 35 C s : -0.001401 s : -0.001401 pz : -0.002491 p : -0.003681 px : 0.000493 py : -0.001682 dz2 : 0.000166 d : 0.000692 dxz : 0.000185 dyz : 0.000240 dx2y2 : 0.000110 dxy : -0.000009 36 H s : 0.002773 s : 0.002773 37 H s : 0.003986 s : 0.003986 38 C s : -0.001034 s : -0.001034 pz : -0.000268 p : -0.003435 px : -0.002489 py : -0.000679 dz2 : 0.000191 d : 0.001901 dxz : 0.000102 dyz : 0.000701 dx2y2 : 0.000201 dxy : 0.000705 39 N s : 0.001504 s : 0.001504 pz : 0.012796 p : 0.018363 px : 0.002875 py : 0.002692 dz2 : -0.000010 d : -0.000029 dxz : 0.000013 dyz : -0.000011 dx2y2 : -0.000014 dxy : -0.000007 40 C s : -0.000281 s : -0.000281 pz : -0.000351 p : -0.001235 px : -0.000144 py : -0.000741 dz2 : 0.000040 d : 0.000167 dxz : 0.000025 dyz : 0.000094 dx2y2 : 0.000003 dxy : 0.000005 41 H s : 0.000050 s : 0.000050 42 H s : 0.001074 s : 0.001074 43 H s : 0.001198 s : 0.001198 44 C s : -0.000172 s : -0.000172 pz : -0.000293 p : 0.000221 px : 0.000448 py : 0.000066 dz2 : 0.000017 d : 0.000140 dxz : 0.000108 dyz : 0.000002 dx2y2 : 0.000005 dxy : 0.000008 45 H s : -0.000008 s : -0.000008 46 H s : 0.000832 s : 0.000832 47 H s : 0.001040 s : 0.001040 48 N s : 0.001187 s : 0.001187 pz : 0.004202 p : 0.026382 px : 0.019324 py : 0.002855 dz2 : -0.000017 d : -0.000060 dxz : -0.000013 dyz : 0.000004 dx2y2 : -0.000023 dxy : -0.000012 49 C s : -0.000309 s : -0.000309 pz : -0.000170 p : -0.000630 px : -0.000363 py : -0.000098 dz2 : 0.000054 d : 0.000200 dxz : 0.000111 dyz : 0.000006 dx2y2 : 0.000020 dxy : 0.000010 50 H s : 0.000028 s : 0.000028 51 H s : 0.001466 s : 0.001466 52 H s : 0.001496 s : 0.001496 53 C s : -0.000383 s : -0.000383 pz : -0.000084 p : -0.001140 px : -0.000142 py : -0.000914 dz2 : 0.000004 d : 0.000177 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000039 dxy : 0.000130 54 H s : 0.000566 s : 0.000566 55 H s : 0.001456 s : 0.001456 56 H s : 0.001571 s : 0.001571 57 C s : 0.000440 s : 0.000440 pz : 0.000785 p : 0.006777 px : 0.002104 py : 0.003887 dz2 : -0.000340 d : -0.000595 dxz : -0.000031 dyz : -0.000170 dx2y2 : 0.000009 dxy : -0.000064 58 H s : -0.008196 s : -0.008196 59 H s : 0.000132 s : 0.000132 60 C s : -0.001709 s : -0.001709 pz : -0.003656 p : -0.005084 px : -0.001324 py : -0.000105 dz2 : 0.000187 d : 0.000836 dxz : 0.000219 dyz : 0.000292 dx2y2 : 0.000029 dxy : 0.000109 61 H s : 0.003251 s : 0.003251 62 H s : 0.005576 s : 0.005576 63 C s : -0.000995 s : -0.000995 pz : -0.000797 p : -0.004030 px : -0.003623 py : 0.000389 dz2 : 0.000221 d : 0.001994 dxz : 0.000628 dyz : 0.000168 dx2y2 : 0.000884 dxy : 0.000093 64 N s : 0.001300 s : 0.001300 pz : 0.008984 p : 0.013770 px : 0.002191 py : 0.002596 dz2 : -0.000005 d : -0.000014 dxz : -0.000001 dyz : 0.000010 dx2y2 : 0.000009 dxy : -0.000028 65 C s : -0.000206 s : -0.000206 pz : -0.000340 p : -0.001104 px : -0.000473 py : -0.000290 dz2 : 0.000035 d : 0.000127 dxz : 0.000028 dyz : 0.000055 dx2y2 : -0.000000 dxy : 0.000009 66 H s : 0.000029 s : 0.000029 67 H s : 0.000729 s : 0.000729 68 H s : 0.000828 s : 0.000828 69 C s : -0.000074 s : -0.000074 pz : -0.000241 p : 0.000700 px : 0.000865 py : 0.000076 dz2 : 0.000008 d : 0.000097 dxz : 0.000030 dyz : 0.000045 dx2y2 : 0.000015 dxy : -0.000001 70 H s : -0.000026 s : -0.000026 71 H s : 0.000464 s : 0.000464 72 H s : 0.000620 s : 0.000620 73 N s : 0.001634 s : 0.001634 pz : 0.004768 p : 0.025774 px : 0.012513 py : 0.008493 dz2 : -0.000023 d : -0.000065 dxz : -0.000011 dyz : 0.000005 dx2y2 : -0.000012 dxy : -0.000023 74 C s : -0.000299 s : -0.000299 pz : 0.000187 p : -0.000235 px : 0.000088 py : -0.000510 dz2 : 0.000034 d : 0.000204 dxz : 0.000085 dyz : 0.000066 dx2y2 : 0.000000 dxy : 0.000018 75 H s : -0.000023 s : -0.000023 76 H s : 0.001182 s : 0.001182 77 H s : 0.001869 s : 0.001869 78 C s : -0.000378 s : -0.000378 pz : 0.000032 p : -0.001159 px : -0.000266 py : -0.000925 dz2 : 0.000005 d : 0.000158 dxz : -0.000003 dyz : 0.000019 dx2y2 : 0.000113 dxy : 0.000024 79 H s : 0.000941 s : 0.000941 80 H s : 0.001523 s : 0.001523 81 H s : 0.000612 s : 0.000612 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.376864 3.274083 1 O : -0.094492 0.256484 2 H : 0.157722 0.010314 3 N : -0.578825 0.109167 4 N : -0.581062 0.141440 5 N : -0.573610 0.129451 6 N : -0.621541 -0.084223 7 C : 0.083983 0.004850 8 H : 0.171104 -0.006681 9 H : 0.168548 -0.000043 10 C : 0.070488 -0.001846 11 H : 0.166507 0.002693 12 H : 0.151269 0.004748 13 C : 0.335378 0.002810 14 N : -0.010521 0.018108 15 C : -0.246752 -0.000564 16 H : 0.141119 0.000042 17 H : 0.139272 0.000862 18 H : 0.147245 0.000899 19 C : -0.245631 0.000794 20 H : 0.144821 0.000031 21 H : 0.136785 0.000779 22 H : 0.143903 0.000687 23 N : 0.009744 0.025012 24 C : -0.245538 0.000400 25 H : 0.143885 0.000016 26 H : 0.136652 0.001150 27 H : 0.142692 0.001529 28 C : -0.231669 -0.000482 29 H : 0.153828 0.000113 30 H : 0.136112 0.001014 31 H : 0.142601 0.000350 32 C : 0.083944 0.003461 33 H : 0.172745 -0.007287 34 H : 0.169716 0.000022 35 C : 0.070259 -0.001282 36 H : 0.168236 0.002040 37 H : 0.154527 0.003135 38 C : 0.335941 0.003278 39 N : 0.003120 0.018376 40 C : -0.245371 -0.000575 41 H : 0.141788 0.000036 42 H : 0.144082 0.000911 43 H : 0.151677 0.000999 44 C : -0.244915 0.000501 45 H : 0.146726 0.000016 46 H : 0.141550 0.000694 47 H : 0.149850 0.000848 48 N : -0.024947 0.025157 49 C : -0.251377 0.000001 50 H : 0.146635 0.000046 51 H : 0.137504 0.001239 52 H : 0.146656 0.001246 53 C : -0.238304 -0.000612 54 H : 0.155565 0.000041 55 H : 0.137673 0.001069 56 H : 0.148197 0.001245 57 C : 0.083932 0.004816 58 H : 0.171370 -0.006392 59 H : 0.169339 0.000053 60 C : 0.068403 -0.001723 61 H : 0.167864 0.002395 62 H : 0.152353 0.004412 63 C : 0.333569 0.002619 64 N : -0.012097 0.014010 65 C : -0.245608 -0.000616 66 H : 0.137908 0.000028 67 H : 0.140126 0.000614 68 H : 0.145978 0.000691 69 C : -0.245769 0.000717 70 H : 0.144640 0.000001 71 H : 0.135759 0.000393 72 H : 0.143606 0.000524 73 N : 0.008746 0.025065 74 C : -0.247005 0.000326 75 H : 0.143760 0.000010 76 H : 0.136562 0.001063 77 H : 0.142431 0.001528 78 C : -0.231008 -0.000861 79 H : 0.153141 0.000218 80 H : 0.140653 0.000988 81 H : 0.142713 0.000531 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.296700 s : 6.296700 pz : 4.346077 p : 13.033148 px : 4.340026 py : 4.347045 dz2 : 1.349101 d : 7.014153 dxz : 1.276638 dyz : 1.387615 dx2y2 : 1.508623 dxy : 1.492176 f0 : 0.013648 f : 0.032615 f+1 : 0.005192 f-1 : 0.005884 f+2 : 0.000776 f-2 : 0.000833 f+3 : 0.003788 f-3 : 0.002495 g0 : 0.000096 g : 0.000248 g+1 : 0.000035 g-1 : 0.000041 g+2 : 0.000012 g-2 : 0.000012 g+3 : 0.000008 g-3 : 0.000001 g+4 : 0.000021 g-4 : 0.000022 1 O s : 3.466712 s : 3.466712 pz : 1.480115 p : 4.583149 px : 1.479596 py : 1.623438 dz2 : 0.015200 d : 0.041698 dxz : 0.009083 dyz : 0.006874 dx2y2 : 0.006518 dxy : 0.004024 f0 : 0.001015 f : 0.002933 f+1 : 0.000429 f-1 : 0.000485 f+2 : 0.000320 f-2 : 0.000181 f+3 : 0.000179 f-3 : 0.000324 2 H s : 0.664797 s : 0.664797 pz : 0.039129 p : 0.177481 px : 0.094201 py : 0.044151 3 N s : 3.219508 s : 3.219508 pz : 1.274801 p : 4.109280 px : 1.363879 py : 1.470600 dz2 : 0.066404 d : 0.229731 dxz : 0.072943 dyz : 0.038267 dx2y2 : 0.030225 dxy : 0.021892 f0 : 0.003927 f : 0.020306 f+1 : 0.004661 f-1 : 0.002338 f+2 : 0.003939 f-2 : 0.002845 f+3 : 0.001346 f-3 : 0.001251 4 N s : 3.219555 s : 3.219555 pz : 1.270669 p : 4.113245 px : 1.476671 py : 1.365905 dz2 : 0.066344 d : 0.228223 dxz : 0.048293 dyz : 0.060888 dx2y2 : 0.025765 dxy : 0.026932 f0 : 0.003866 f : 0.020039 f+1 : 0.002671 f-1 : 0.004263 f+2 : 0.002998 f-2 : 0.003487 f+3 : 0.001429 f-3 : 0.001325 5 N s : 3.220173 s : 3.220173 pz : 1.271805 p : 4.104819 px : 1.420914 py : 1.412101 dz2 : 0.066155 d : 0.228564 dxz : 0.043265 dyz : 0.066964 dx2y2 : 0.021692 dxy : 0.030488 f0 : 0.003901 f : 0.020054 f+1 : 0.003006 f-1 : 0.003966 f+2 : 0.002901 f-2 : 0.003630 f+3 : 0.001382 f-3 : 0.001269 6 N s : 3.202990 s : 3.202990 pz : 1.422521 p : 4.078167 px : 1.327126 py : 1.328520 dz2 : 0.052513 d : 0.319050 dxz : 0.047248 dyz : 0.047931 dx2y2 : 0.085876 dxy : 0.085482 f0 : 0.001444 f : 0.021334 f+1 : 0.002551 f-1 : 0.002637 f+2 : 0.003246 f-2 : 0.003168 f+3 : 0.004239 f-3 : 0.004048 7 C s : 2.833656 s : 2.833656 pz : 1.047059 p : 2.973077 px : 1.054647 py : 0.871371 dz2 : 0.027295 d : 0.109284 dxz : 0.015837 dyz : 0.015628 dx2y2 : 0.020172 dxy : 0.030351 8 H s : 0.828896 s : 0.828896 9 H s : 0.831452 s : 0.831452 10 C s : 2.821458 s : 2.821458 pz : 0.857230 p : 2.991767 px : 1.049803 py : 1.084734 dz2 : 0.031624 d : 0.116286 dxz : 0.031356 dyz : 0.017430 dx2y2 : 0.018040 dxy : 0.017837 11 H s : 0.833493 s : 0.833493 12 H s : 0.848731 s : 0.848731 13 C s : 2.712508 s : 2.712508 pz : 0.907592 p : 2.706605 px : 0.917664 py : 0.881349 dz2 : 0.040376 d : 0.245509 dxz : 0.070559 dyz : 0.044170 dx2y2 : 0.040869 dxy : 0.049536 14 N s : 3.059820 s : 3.059820 pz : 1.497329 p : 3.883468 px : 1.179781 py : 1.206359 dz2 : 0.005724 d : 0.067233 dxz : 0.008875 dyz : 0.008064 dx2y2 : 0.022481 dxy : 0.022090 15 C s : 2.947814 s : 2.947814 pz : 1.132936 p : 3.201550 px : 0.975535 py : 1.093079 dz2 : 0.019805 d : 0.097388 dxz : 0.029441 dyz : 0.007487 dx2y2 : 0.022860 dxy : 0.017795 16 H s : 0.858881 s : 0.858881 17 H s : 0.860728 s : 0.860728 18 H s : 0.852755 s : 0.852755 19 C s : 2.951438 s : 2.951438 pz : 1.143862 p : 3.196959 px : 1.150838 py : 0.902259 dz2 : 0.016734 d : 0.097234 dxz : 0.016892 dyz : 0.022129 dx2y2 : 0.024456 dxy : 0.017023 20 H s : 0.855179 s : 0.855179 21 H s : 0.863215 s : 0.863215 22 H s : 0.856097 s : 0.856097 23 N s : 3.053361 s : 3.053361 pz : 1.197037 p : 3.869092 px : 1.187501 py : 1.484553 dz2 : 0.017633 d : 0.067803 dxz : 0.023070 dyz : 0.007988 dx2y2 : 0.009735 dxy : 0.009377 24 C s : 2.949829 s : 2.949829 pz : 0.938065 p : 3.198512 px : 1.122021 py : 1.138425 dz2 : 0.028120 d : 0.097198 dxz : 0.018780 dyz : 0.022088 dx2y2 : 0.020494 dxy : 0.007716 25 H s : 0.856115 s : 0.856115 26 H s : 0.863348 s : 0.863348 27 H s : 0.857308 s : 0.857308 28 C s : 2.944571 s : 2.944571 pz : 1.141393 p : 3.188508 px : 0.905257 py : 1.141857 dz2 : 0.020384 d : 0.098591 dxz : 0.014768 dyz : 0.009795 dx2y2 : 0.027905 dxy : 0.025739 29 H s : 0.846172 s : 0.846172 30 H s : 0.863888 s : 0.863888 31 H s : 0.857399 s : 0.857399 32 C s : 2.833640 s : 2.833640 pz : 1.048122 p : 2.973463 px : 0.840202 py : 1.085139 dz2 : 0.026207 d : 0.108953 dxz : 0.023636 dyz : 0.008946 dx2y2 : 0.034235 dxy : 0.015929 33 H s : 0.827255 s : 0.827255 34 H s : 0.830284 s : 0.830284 35 C s : 2.822627 s : 2.822627 pz : 0.856689 p : 2.991459 px : 1.056295 py : 1.078475 dz2 : 0.031810 d : 0.115654 dxz : 0.025046 dyz : 0.022731 dx2y2 : 0.026822 dxy : 0.009246 36 H s : 0.831764 s : 0.831764 37 H s : 0.845473 s : 0.845473 38 C s : 2.713453 s : 2.713453 pz : 0.902293 p : 2.705916 px : 0.910615 py : 0.893008 dz2 : 0.038716 d : 0.244689 dxz : 0.068797 dyz : 0.048057 dx2y2 : 0.039165 dxy : 0.049955 39 N s : 3.060214 s : 3.060214 pz : 1.477603 p : 3.868483 px : 1.171018 py : 1.219861 dz2 : 0.005874 d : 0.068183 dxz : 0.009289 dyz : 0.007928 dx2y2 : 0.021988 dxy : 0.023105 40 C s : 2.949131 s : 2.949131 pz : 1.137097 p : 3.199685 px : 1.151676 py : 0.910911 dz2 : 0.018952 d : 0.096555 dxz : 0.013838 dyz : 0.023206 dx2y2 : 0.024209 dxy : 0.016350 41 H s : 0.858212 s : 0.858212 42 H s : 0.855918 s : 0.855918 43 H s : 0.848323 s : 0.848323 44 C s : 2.952405 s : 2.952405 pz : 1.143104 p : 3.196467 px : 0.948944 py : 1.104420 dz2 : 0.017265 d : 0.096043 dxz : 0.030613 dyz : 0.007208 dx2y2 : 0.023609 dxy : 0.017348 45 H s : 0.853274 s : 0.853274 46 H s : 0.858450 s : 0.858450 47 H s : 0.850150 s : 0.850150 48 N s : 3.072399 s : 3.072399 pz : 1.190919 p : 3.886865 px : 1.471706 py : 1.224241 dz2 : 0.016773 d : 0.065682 dxz : 0.010438 dyz : 0.020581 dx2y2 : 0.009794 dxy : 0.008096 49 C s : 2.952794 s : 2.952794 pz : 0.932516 p : 3.201525 px : 1.118173 py : 1.150837 dz2 : 0.028600 d : 0.097058 dxz : 0.029643 dyz : 0.010163 dx2y2 : 0.015109 dxy : 0.013543 50 H s : 0.853365 s : 0.853365 51 H s : 0.862496 s : 0.862496 52 H s : 0.853344 s : 0.853344 53 C s : 2.950504 s : 2.950504 pz : 1.139074 p : 3.190536 px : 1.130933 py : 0.920529 dz2 : 0.021295 d : 0.097264 dxz : 0.012384 dyz : 0.010308 dx2y2 : 0.022694 dxy : 0.030583 54 H s : 0.844435 s : 0.844435 55 H s : 0.862327 s : 0.862327 56 H s : 0.851803 s : 0.851803 57 C s : 2.832731 s : 2.832731 pz : 1.044984 p : 2.974232 px : 0.993280 py : 0.935968 dz2 : 0.026246 d : 0.109105 dxz : 0.008732 dyz : 0.024024 dx2y2 : 0.020904 dxy : 0.029201 58 H s : 0.828630 s : 0.828630 59 H s : 0.830661 s : 0.830661 60 C s : 2.821189 s : 2.821189 pz : 0.859107 p : 2.994437 px : 1.095671 py : 1.039659 dz2 : 0.031821 d : 0.115970 dxz : 0.016383 dyz : 0.031986 dx2y2 : 0.008666 dxy : 0.027114 61 H s : 0.832136 s : 0.832136 62 H s : 0.847647 s : 0.847647 63 C s : 2.712464 s : 2.712464 pz : 0.911155 p : 2.708538 px : 0.875890 py : 0.921493 dz2 : 0.043046 d : 0.245429 dxz : 0.036516 dyz : 0.080861 dx2y2 : 0.054824 dxy : 0.030181 64 N s : 3.059567 s : 3.059567 pz : 1.494413 p : 3.885281 px : 1.235080 py : 1.155787 dz2 : 0.005858 d : 0.067249 dxz : 0.007459 dyz : 0.009748 dx2y2 : 0.022485 dxy : 0.021699 65 C s : 2.947379 s : 2.947379 pz : 1.130868 p : 3.200297 px : 0.987244 py : 1.082185 dz2 : 0.019420 d : 0.097933 dxz : 0.013540 dyz : 0.024443 dx2y2 : 0.011999 dxy : 0.028531 66 H s : 0.862092 s : 0.862092 67 H s : 0.859874 s : 0.859874 68 H s : 0.854022 s : 0.854022 69 C s : 2.951534 s : 2.951534 pz : 1.141468 p : 3.196957 px : 0.981936 py : 1.073553 dz2 : 0.016536 d : 0.097279 dxz : 0.011191 dyz : 0.028376 dx2y2 : 0.012163 dxy : 0.029012 70 H s : 0.855360 s : 0.855360 71 H s : 0.864241 s : 0.864241 72 H s : 0.856394 s : 0.856394 73 N s : 3.052716 s : 3.052716 pz : 1.184695 p : 3.870703 px : 1.401520 py : 1.284489 dz2 : 0.017974 d : 0.067834 dxz : 0.013063 dyz : 0.018511 dx2y2 : 0.008443 dxy : 0.009843 74 C s : 2.950195 s : 2.950195 pz : 0.942606 p : 3.199474 px : 1.153138 py : 1.103730 dz2 : 0.026335 d : 0.097336 dxz : 0.014375 dyz : 0.029000 dx2y2 : 0.007505 dxy : 0.020121 75 H s : 0.856240 s : 0.856240 76 H s : 0.863438 s : 0.863438 77 H s : 0.857569 s : 0.857569 78 C s : 2.943882 s : 2.943882 pz : 1.143517 p : 3.188669 px : 1.065147 py : 0.980005 dz2 : 0.019621 d : 0.098457 dxz : 0.008782 dyz : 0.016454 dx2y2 : 0.027877 dxy : 0.025724 79 H s : 0.846859 s : 0.846859 80 H s : 0.859347 s : 0.859347 81 H s : 0.857287 s : 0.857287 SPIN 0 Fes : 0.008947 s : 0.008947 pz : 0.010660 p : 0.061118 px : 0.024448 py : 0.026010 dz2 : 0.246866 d : 3.203042 dxz : 0.839206 dyz : 0.748106 dx2y2 : 0.679509 dxy : 0.689355 f0 : -0.000108 f : 0.000985 f+1 : 0.000479 f-1 : 0.000962 f+2 : 0.000061 f-2 : 0.000040 f+3 : -0.000435 f-3 : -0.000013 g0 : -0.000015 g : -0.000010 g+1 : -0.000002 g-1 : -0.000001 g+2 : 0.000004 g-2 : 0.000004 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.008725 s : 0.008725 pz : -0.015980 p : 0.237593 px : 0.064382 py : 0.189192 dz2 : 0.001364 d : 0.009508 dxz : 0.004611 dyz : 0.003001 dx2y2 : 0.000347 dxy : 0.000185 f0 : 0.000120 f : 0.000658 f+1 : 0.000309 f-1 : 0.000217 f+2 : 0.000008 f-2 : 0.000019 f+3 : -0.000004 f-3 : -0.000009 2 H s : 0.004958 s : 0.004958 pz : -0.000374 p : 0.005356 px : 0.000679 py : 0.005052 3 N s : 0.011776 s : 0.011776 pz : 0.004191 p : 0.086911 px : 0.029956 py : 0.052765 dz2 : 0.000217 d : 0.009921 dxz : 0.002054 dyz : 0.000119 dx2y2 : 0.003223 dxy : 0.004307 f0 : 0.000084 f : 0.000559 f+1 : 0.000131 f-1 : -0.000005 f+2 : 0.000096 f-2 : 0.000025 f+3 : 0.000121 f-3 : 0.000107 4 N s : 0.013594 s : 0.013594 pz : 0.006213 p : 0.116383 px : 0.070232 py : 0.039939 dz2 : 0.000308 d : 0.010821 dxz : 0.000866 dyz : 0.001895 dx2y2 : 0.004237 dxy : 0.003515 f0 : 0.000101 f : 0.000641 f+1 : 0.000033 f-1 : 0.000127 f+2 : 0.000077 f-2 : 0.000065 f+3 : 0.000123 f-3 : 0.000116 5 N s : 0.013655 s : 0.013655 pz : 0.004526 p : 0.105045 px : 0.047837 py : 0.052682 dz2 : 0.000253 d : 0.010136 dxz : 0.000367 dyz : 0.001793 dx2y2 : 0.004113 dxy : 0.003609 f0 : 0.000097 f : 0.000615 f+1 : 0.000019 f-1 : 0.000117 f+2 : 0.000038 f-2 : 0.000101 f+3 : 0.000124 f-3 : 0.000119 6 N s : -0.005679 s : -0.005679 pz : -0.082029 p : -0.086794 px : -0.002288 py : -0.002476 dz2 : 0.002831 d : 0.007806 dxz : 0.002249 dyz : 0.002187 dx2y2 : 0.000284 dxy : 0.000254 f0 : 0.000094 f : 0.000443 f+1 : 0.000162 f-1 : 0.000157 f+2 : 0.000026 f-2 : 0.000026 f+3 : -0.000004 f-3 : -0.000017 7 C s : 0.000871 s : 0.000871 pz : 0.000361 p : 0.005559 px : 0.001714 py : 0.003484 dz2 : -0.000828 d : -0.001580 dxz : -0.000210 dyz : -0.000387 dx2y2 : -0.000097 dxy : -0.000057 8 H s : -0.006681 s : -0.006681 9 H s : -0.000043 s : -0.000043 10 C s : -0.000269 s : -0.000269 pz : -0.003216 p : -0.003987 px : -0.000693 py : -0.000078 dz2 : 0.000403 d : 0.002411 dxz : 0.001084 dyz : 0.000505 dx2y2 : 0.000115 dxy : 0.000303 11 H s : 0.002693 s : 0.002693 12 H s : 0.004748 s : 0.004748 13 C s : -0.000207 s : -0.000207 pz : 0.000603 p : -0.002061 px : -0.000286 py : -0.002378 dz2 : 0.000517 d : 0.005078 dxz : 0.001302 dyz : 0.000589 dx2y2 : 0.001188 dxy : 0.001482 14 N s : 0.001608 s : 0.001608 pz : 0.011740 p : 0.016514 px : 0.002236 py : 0.002537 dz2 : 0.000011 d : -0.000014 dxz : -0.000004 dyz : 0.000020 dx2y2 : -0.000064 dxy : 0.000022 15 C s : -0.000172 s : -0.000172 pz : -0.000171 p : -0.000818 px : -0.000497 py : -0.000150 dz2 : 0.000102 d : 0.000426 dxz : 0.000268 dyz : 0.000014 dx2y2 : 0.000028 dxy : 0.000014 16 H s : 0.000042 s : 0.000042 17 H s : 0.000862 s : 0.000862 18 H s : 0.000899 s : 0.000899 19 C s : -0.000049 s : -0.000049 pz : -0.000101 p : 0.000486 px : -0.000146 py : 0.000732 dz2 : 0.000039 d : 0.000358 dxz : 0.000051 dyz : 0.000185 dx2y2 : 0.000033 dxy : 0.000050 20 H s : 0.000031 s : 0.000031 21 H s : 0.000779 s : 0.000779 22 H s : 0.000687 s : 0.000687 23 N s : 0.001250 s : 0.001250 pz : 0.005282 p : 0.023873 px : 0.001228 py : 0.017363 dz2 : -0.000039 d : -0.000111 dxz : -0.000008 dyz : -0.000017 dx2y2 : -0.000017 dxy : -0.000031 24 C s : -0.000172 s : -0.000172 pz : 0.000263 p : 0.000029 px : -0.000156 py : -0.000078 dz2 : 0.000190 d : 0.000542 dxz : 0.000025 dyz : 0.000266 dx2y2 : 0.000046 dxy : 0.000015 25 H s : 0.000016 s : 0.000016 26 H s : 0.001150 s : 0.001150 27 H s : 0.001529 s : 0.001529 28 C s : -0.000327 s : -0.000327 pz : 0.000346 p : -0.000575 px : -0.000852 py : -0.000069 dz2 : 0.000026 d : 0.000420 dxz : 0.000059 dyz : -0.000003 dx2y2 : 0.000010 dxy : 0.000327 29 H s : 0.000113 s : 0.000113 30 H s : 0.001014 s : 0.001014 31 H s : 0.000350 s : 0.000350 32 C s : 0.000680 s : 0.000680 pz : -0.000084 p : 0.004458 px : 0.003818 py : 0.000724 dz2 : -0.000774 d : -0.001677 dxz : -0.000701 dyz : -0.000031 dx2y2 : -0.000153 dxy : -0.000018 33 H s : -0.007287 s : -0.007287 34 H s : 0.000022 s : 0.000022 35 C s : -0.000215 s : -0.000215 pz : -0.002295 p : -0.002936 px : 0.000350 py : -0.000991 dz2 : 0.000376 d : 0.001868 dxz : 0.000573 dyz : 0.000626 dx2y2 : 0.000299 dxy : -0.000006 36 H s : 0.002040 s : 0.002040 37 H s : 0.003135 s : 0.003135 38 C s : -0.000161 s : -0.000161 pz : 0.001418 p : -0.001025 px : -0.001161 py : -0.001282 dz2 : 0.000418 d : 0.004465 dxz : 0.000190 dyz : 0.001573 dx2y2 : 0.000665 dxy : 0.001619 39 N s : 0.001585 s : 0.001585 pz : 0.011805 p : 0.016832 px : 0.002631 py : 0.002396 dz2 : 0.000007 d : -0.000042 dxz : 0.000031 dyz : -0.000008 dx2y2 : -0.000028 dxy : -0.000044 40 C s : -0.000183 s : -0.000183 pz : -0.000208 p : -0.000841 px : -0.000084 py : -0.000549 dz2 : 0.000100 d : 0.000449 dxz : 0.000069 dyz : 0.000235 dx2y2 : 0.000029 dxy : 0.000015 41 H s : 0.000036 s : 0.000036 42 H s : 0.000911 s : 0.000911 43 H s : 0.000999 s : 0.000999 44 C s : -0.000059 s : -0.000059 pz : -0.000158 p : 0.000189 px : 0.000254 py : 0.000093 dz2 : 0.000052 d : 0.000372 dxz : 0.000243 dyz : 0.000007 dx2y2 : 0.000040 dxy : 0.000030 45 H s : 0.000016 s : 0.000016 46 H s : 0.000694 s : 0.000694 47 H s : 0.000848 s : 0.000848 48 N s : 0.001150 s : 0.001150 pz : 0.003866 p : 0.024145 px : 0.017743 py : 0.002535 dz2 : -0.000030 d : -0.000137 dxz : -0.000035 dyz : -0.000015 dx2y2 : -0.000042 dxy : -0.000014 49 C s : -0.000197 s : -0.000197 pz : -0.000138 p : -0.000346 px : -0.000174 py : -0.000034 dz2 : 0.000192 d : 0.000544 dxz : 0.000252 dyz : 0.000025 dx2y2 : 0.000048 dxy : 0.000028 50 H s : 0.000046 s : 0.000046 51 H s : 0.001239 s : 0.001239 52 H s : 0.001246 s : 0.001246 53 C s : -0.000246 s : -0.000246 pz : -0.000035 p : -0.000875 px : -0.000117 py : -0.000723 dz2 : 0.000025 d : 0.000510 dxz : 0.000014 dyz : 0.000019 dx2y2 : 0.000123 dxy : 0.000328 54 H s : 0.000041 s : 0.000041 55 H s : 0.001069 s : 0.001069 56 H s : 0.001245 s : 0.001245 57 C s : 0.001040 s : 0.001040 pz : 0.000270 p : 0.005314 px : 0.001643 py : 0.003401 dz2 : -0.000787 d : -0.001538 dxz : -0.000116 dyz : -0.000466 dx2y2 : 0.000010 dxy : -0.000180 58 H s : -0.006392 s : -0.006392 59 H s : 0.000053 s : 0.000053 60 C s : -0.000179 s : -0.000179 pz : -0.003188 p : -0.003786 px : -0.000768 py : 0.000170 dz2 : 0.000425 d : 0.002242 dxz : 0.000505 dyz : 0.000924 dx2y2 : 0.000080 dxy : 0.000307 61 H s : 0.002395 s : 0.002395 62 H s : 0.004412 s : 0.004412 63 C s : -0.000299 s : -0.000299 pz : 0.001124 p : -0.001819 px : -0.002872 py : -0.000071 dz2 : 0.000499 d : 0.004737 dxz : 0.001394 dyz : 0.000402 dx2y2 : 0.002168 dxy : 0.000274 64 N s : 0.001483 s : 0.001483 pz : 0.008175 p : 0.012542 px : 0.002061 py : 0.002306 dz2 : 0.000014 d : -0.000014 dxz : 0.000009 dyz : 0.000021 dx2y2 : 0.000006 dxy : -0.000063 65 C s : -0.000164 s : -0.000164 pz : -0.000234 p : -0.000795 px : -0.000337 py : -0.000224 dz2 : 0.000083 d : 0.000343 dxz : 0.000076 dyz : 0.000147 dx2y2 : 0.000003 dxy : 0.000034 66 H s : 0.000028 s : 0.000028 67 H s : 0.000614 s : 0.000614 68 H s : 0.000691 s : 0.000691 69 C s : -0.000043 s : -0.000043 pz : -0.000153 p : 0.000500 px : 0.000711 py : -0.000058 dz2 : 0.000030 d : 0.000259 dxz : 0.000062 dyz : 0.000101 dx2y2 : 0.000040 dxy : 0.000027 70 H s : 0.000001 s : 0.000001 71 H s : 0.000393 s : 0.000393 72 H s : 0.000524 s : 0.000524 73 N s : 0.001264 s : 0.001264 pz : 0.004305 p : 0.023924 px : 0.012269 py : 0.007351 dz2 : -0.000035 d : -0.000124 dxz : -0.000028 dyz : -0.000015 dx2y2 : -0.000016 dxy : -0.000030 74 C s : -0.000169 s : -0.000169 pz : 0.000112 p : -0.000043 px : 0.000182 py : -0.000337 dz2 : 0.000146 d : 0.000538 dxz : 0.000204 dyz : 0.000140 dx2y2 : 0.000007 dxy : 0.000041 75 H s : 0.000010 s : 0.000010 76 H s : 0.001063 s : 0.001063 77 H s : 0.001528 s : 0.001528 78 C s : -0.000389 s : -0.000389 pz : 0.000109 p : -0.000941 px : -0.000288 py : -0.000761 dz2 : 0.000030 d : 0.000469 dxz : 0.000002 dyz : 0.000061 dx2y2 : 0.000296 dxy : 0.000079 79 H s : 0.000218 s : 0.000218 80 H s : 0.000988 s : 0.000988 81 H s : 0.000531 s : 0.000531 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.4823 26.0000 0.5177 7.2492 4.7994 2.4498 1 O 8.4378 8.0000 -0.4378 2.2142 2.1604 0.0538 2 H 0.6703 1.0000 0.3297 0.9535 0.9535 0.0000 3 N 7.6687 7.0000 -0.6687 3.0577 3.0505 0.0072 4 N 7.7820 7.0000 -0.7820 3.1640 3.1527 0.0113 5 N 7.7432 7.0000 -0.7432 3.1533 3.1433 0.0100 6 N 7.9067 7.0000 -0.9067 3.6986 3.6876 0.0110 7 C 5.8330 6.0000 0.1670 3.9742 3.9741 0.0000 8 H 0.8437 1.0000 0.1563 0.9493 0.9492 0.0001 9 H 0.8481 1.0000 0.1519 0.9648 0.9648 -0.0000 10 C 5.9101 6.0000 0.0899 3.9959 3.9959 0.0000 11 H 0.8504 1.0000 0.1496 0.9480 0.9480 0.0000 12 H 0.8425 1.0000 0.1575 0.9500 0.9500 0.0000 13 C 5.5404 6.0000 0.4596 4.0418 4.0417 0.0001 14 N 7.2921 7.0000 -0.2921 3.4182 3.4180 0.0002 15 C 6.2392 6.0000 -0.2392 3.8282 3.8282 0.0000 16 H 0.8072 1.0000 0.1928 0.9737 0.9737 0.0000 17 H 0.8421 1.0000 0.1579 0.9497 0.9497 0.0000 18 H 0.8295 1.0000 0.1705 0.9453 0.9453 0.0000 19 C 6.2070 6.0000 -0.2070 3.8385 3.8385 0.0000 20 H 0.8301 1.0000 0.1699 0.9519 0.9519 0.0000 21 H 0.8429 1.0000 0.1571 0.9503 0.9503 0.0000 22 H 0.8344 1.0000 0.1656 0.9491 0.9491 0.0000 23 N 7.2893 7.0000 -0.2893 3.4360 3.4354 0.0006 24 C 6.2082 6.0000 -0.2082 3.8430 3.8430 0.0000 25 H 0.8281 1.0000 0.1719 0.9519 0.9519 0.0000 26 H 0.8426 1.0000 0.1574 0.9507 0.9507 0.0000 27 H 0.8392 1.0000 0.1608 0.9519 0.9519 0.0000 28 C 6.2355 6.0000 -0.2355 3.8436 3.8436 0.0000 29 H 0.7822 1.0000 0.2178 0.9451 0.9451 0.0000 30 H 0.8344 1.0000 0.1656 0.9456 0.9456 0.0000 31 H 0.8397 1.0000 0.1603 0.9451 0.9451 0.0000 32 C 5.8313 6.0000 0.1687 3.9650 3.9650 0.0000 33 H 0.8416 1.0000 0.1584 0.9488 0.9487 0.0001 34 H 0.8468 1.0000 0.1532 0.9678 0.9678 -0.0000 35 C 5.9095 6.0000 0.0905 4.0004 4.0004 0.0000 36 H 0.8459 1.0000 0.1541 0.9470 0.9470 0.0000 37 H 0.8376 1.0000 0.1624 0.9486 0.9486 0.0000 38 C 5.5723 6.0000 0.4277 4.0658 4.0657 0.0001 39 N 7.2773 7.0000 -0.2773 3.4445 3.4442 0.0002 40 C 6.2374 6.0000 -0.2374 3.8239 3.8239 0.0000 41 H 0.8105 1.0000 0.1895 0.9696 0.9696 0.0000 42 H 0.8330 1.0000 0.1670 0.9481 0.9481 0.0000 43 H 0.8230 1.0000 0.1770 0.9449 0.9449 0.0000 44 C 6.2172 6.0000 -0.2172 3.8311 3.8311 0.0000 45 H 0.8227 1.0000 0.1773 0.9492 0.9492 0.0000 46 H 0.8358 1.0000 0.1642 0.9495 0.9495 0.0000 47 H 0.8244 1.0000 0.1756 0.9477 0.9477 0.0000 48 N 7.3826 7.0000 -0.3826 3.3418 3.3412 0.0006 49 C 6.2072 6.0000 -0.2072 3.8219 3.8219 0.0000 50 H 0.8239 1.0000 0.1761 0.9518 0.9518 0.0000 51 H 0.8375 1.0000 0.1625 0.9526 0.9526 0.0000 52 H 0.8258 1.0000 0.1742 0.9441 0.9440 0.0000 53 C 6.2521 6.0000 -0.2521 3.8007 3.8007 0.0000 54 H 0.7649 1.0000 0.2351 0.9355 0.9355 0.0000 55 H 0.8271 1.0000 0.1729 0.9478 0.9478 0.0000 56 H 0.8237 1.0000 0.1763 0.9449 0.9449 0.0000 57 C 5.8229 6.0000 0.1771 3.9613 3.9612 0.0000 58 H 0.8435 1.0000 0.1565 0.9488 0.9488 0.0001 59 H 0.8500 1.0000 0.1500 0.9684 0.9684 -0.0000 60 C 5.9246 6.0000 0.0754 4.0177 4.0177 0.0000 61 H 0.8458 1.0000 0.1542 0.9457 0.9457 0.0000 62 H 0.8409 1.0000 0.1591 0.9497 0.9497 0.0000 63 C 5.5551 6.0000 0.4449 4.0540 4.0539 0.0001 64 N 7.2909 7.0000 -0.2909 3.4131 3.4129 0.0001 65 C 6.2268 6.0000 -0.2268 3.8326 3.8326 0.0000 66 H 0.8233 1.0000 0.1767 0.9810 0.9810 0.0000 67 H 0.8399 1.0000 0.1601 0.9489 0.9489 0.0000 68 H 0.8329 1.0000 0.1671 0.9465 0.9465 0.0000 69 C 6.2077 6.0000 -0.2077 3.8372 3.8372 0.0000 70 H 0.8308 1.0000 0.1692 0.9531 0.9531 0.0000 71 H 0.8442 1.0000 0.1558 0.9515 0.9515 0.0000 72 H 0.8355 1.0000 0.1645 0.9503 0.9503 0.0000 73 N 7.2853 7.0000 -0.2853 3.4372 3.4366 0.0006 74 C 6.2164 6.0000 -0.2164 3.8405 3.8405 0.0000 75 H 0.8229 1.0000 0.1771 0.9499 0.9499 0.0000 76 H 0.8433 1.0000 0.1567 0.9511 0.9511 0.0000 77 H 0.8374 1.0000 0.1626 0.9505 0.9505 0.0000 78 C 6.2375 6.0000 -0.2375 3.8396 3.8396 0.0000 79 H 0.7775 1.0000 0.2225 0.9499 0.9499 0.0000 80 H 0.8293 1.0000 0.1707 0.9469 0.9469 0.0000 81 H 0.8411 1.0000 0.1589 0.9450 0.9450 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.2348 B( 0-Fe, 3-N ) : 0.6140 B( 0-Fe, 4-N ) : 0.6546 B( 0-Fe, 5-N ) : 0.6496 B( 0-Fe, 6-N ) : 0.4295 B( 1-O , 2-H ) : 0.7974 B( 3-N , 35-C ) : 0.9634 B( 3-N , 38-C ) : 1.2999 B( 4-N , 10-C ) : 0.9578 B( 4-N , 13-C ) : 1.2552 B( 5-N , 60-C ) : 0.9694 B( 5-N , 63-C ) : 1.2580 B( 6-N , 7-C ) : 0.9692 B( 6-N , 32-C ) : 0.9663 B( 6-N , 57-C ) : 0.9594 B( 7-C , 8-H ) : 0.8620 B( 7-C , 9-H ) : 0.8462 B( 7-C , 10-C ) : 1.1738 B( 10-C , 11-H ) : 0.8626 B( 10-C , 12-H ) : 0.8386 B( 13-C , 14-N ) : 1.2902 B( 13-C , 23-N ) : 1.3073 B( 14-N , 15-C ) : 0.9753 B( 14-N , 19-C ) : 0.9633 B( 15-C , 16-H ) : 0.9182 B( 15-C , 17-H ) : 0.9286 B( 15-C , 18-H ) : 0.9285 B( 19-C , 20-H ) : 0.9400 B( 19-C , 21-H ) : 0.9348 B( 19-C , 22-H ) : 0.9332 B( 23-N , 24-C ) : 0.9698 B( 23-N , 28-C ) : 0.9759 B( 24-C , 25-H ) : 0.9375 B( 24-C , 26-H ) : 0.9351 B( 24-C , 27-H ) : 0.9335 B( 28-C , 29-H ) : 0.8950 B( 28-C , 30-H ) : 0.9176 B( 28-C , 31-H ) : 0.9281 B( 32-C , 33-H ) : 0.8606 B( 32-C , 34-H ) : 0.8457 B( 32-C , 35-C ) : 1.1681 B( 35-C , 36-H ) : 0.8636 B( 35-C , 37-H ) : 0.8381 B( 38-C , 39-N ) : 1.3282 B( 38-C , 48-N ) : 1.2126 B( 39-N , 40-C ) : 0.9690 B( 39-N , 44-C ) : 0.9524 B( 40-C , 41-H ) : 0.9220 B( 40-C , 42-H ) : 0.9278 B( 40-C , 43-H ) : 0.9265 B( 44-C , 45-H ) : 0.9383 B( 44-C , 46-H ) : 0.9325 B( 44-C , 47-H ) : 0.9302 B( 48-N , 49-C ) : 0.9545 B( 48-N , 53-C ) : 0.9398 B( 49-C , 50-H ) : 0.9395 B( 49-C , 51-H ) : 0.9301 B( 49-C , 52-H ) : 0.9267 B( 53-C , 54-H ) : 0.8867 B( 53-C , 55-H ) : 0.9242 B( 53-C , 56-H ) : 0.9246 B( 57-C , 58-H ) : 0.8659 B( 57-C , 59-H ) : 0.8395 B( 57-C , 60-C ) : 1.1801 B( 60-C , 61-H ) : 0.8605 B( 60-C , 62-H ) : 0.8371 B( 63-C , 64-N ) : 1.2909 B( 63-C , 73-N ) : 1.3092 B( 64-N , 65-C ) : 0.9718 B( 64-N , 69-C ) : 0.9631 B( 65-C , 66-H ) : 0.9239 B( 65-C , 67-H ) : 0.9300 B( 65-C , 68-H ) : 0.9285 B( 69-C , 70-H ) : 0.9414 B( 69-C , 71-H ) : 0.9336 B( 69-C , 72-H ) : 0.9340 B( 73-N , 74-C ) : 0.9708 B( 73-N , 78-C ) : 0.9756 B( 74-C , 75-H ) : 0.9359 B( 74-C , 76-H ) : 0.9346 B( 74-C , 77-H ) : 0.9331 B( 78-C , 79-H ) : 0.8899 B( 78-C , 80-H ) : 0.9169 B( 78-C , 81-H ) : 0.9256 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 19 sec Total time .... 79.986 sec Sum of individual times .... 77.087 sec ( 96.4%) Fock matrix formation .... 69.920 sec ( 87.4%) Split-RI-J .... 6.347 sec ( 9.1% of F) Chain of spheres X .... 54.956 sec ( 78.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.443 sec ( 6.4% of F) Basis function eval. .... 0.431 sec ( 9.7% of XC) Density eval. .... 0.999 sec ( 22.5% of XC) XC-Functional eval. .... 0.045 sec ( 1.0% of XC) XC-Potential eval. .... 1.079 sec ( 24.3% of XC) Diagonalization .... 0.313 sec ( 0.4%) Density matrix formation .... 0.078 sec ( 0.1%) Population analysis .... 0.391 sec ( 0.5%) Initial guess .... 0.455 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.327 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.599 sec ( 0.7%) Grid generation .... 5.331 sec ( 6.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2711.774730794200 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 003_Freq_OH+.gbw Electron density file ... 003_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.027531, -0.047121 0.621163) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.40056 0.91826 -9.94691 Nuclear contribution : 1.33518 -1.06749 9.04637 ----------------------------------------- Total Dipole Moment : 0.93463 -0.14923 -0.90054 ----------------------------------------- Magnitude (a.u.) : 1.30644 Magnitude (Debye) : 3.32070 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004488 0.004358 0.003218 Rotational constants in MHz : 134.533235 130.658455 96.465280 Dipole components along the rotational axes: x,y,z [a.u.] : -0.642401 0.666611 -0.921810 x,y,z [Debye]: -1.632852 1.694390 -2.343054 ************************************************************ * 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 ... 82 Basis set dimensions ... 699 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 ( 0.3 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.8 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 773.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.9 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.6 sec) IBatch 2 (of 3): done ( 46.5 sec) IBatch 3 (of 3): done ( 44.9 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 8.2 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 3.5 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.2 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 282.6 sec) Exchange-correlation integral derivatives ... done ( 341.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 7.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 643.6 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 5.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 35.7 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.242085541619 CP-SCF ITERATION 2: 0.011538585676 CP-SCF ITERATION 3: 0.004158705834 CP-SCF ITERATION 4: 0.000773414978 CP-SCF ITERATION 5: 0.000151051087 CP-SCF ITERATION 6: 0.000062429504 CP-SCF ITERATION 7: 0.000014760435 CP-SCF ITERATION 8: 0.000002041504 CP-SCF ITERATION 9: 0.000000492405 CP-SCF ITERATION 10: 0.000000142229 CP-SCF ITERATION 11: 0.000000027792 CP-SCF ITERATION 12: 0.000000009855 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.039175636684 CP-SCF ITERATION 2: 0.004050424534 CP-SCF ITERATION 3: 0.001245513020 CP-SCF ITERATION 4: 0.000305107486 CP-SCF ITERATION 5: 0.000071627115 CP-SCF ITERATION 6: 0.000019851485 CP-SCF ITERATION 7: 0.000003805576 CP-SCF ITERATION 8: 0.000001139675 CP-SCF ITERATION 9: 0.000000190816 CP-SCF ITERATION 10: 0.000000073188 CP-SCF ITERATION 11: 0.000000012497 CP-SCF ITERATION 12: 0.000000009695 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.045177263280 CP-SCF ITERATION 2: 0.005960469897 CP-SCF ITERATION 3: 0.001509539763 CP-SCF ITERATION 4: 0.000379211412 CP-SCF ITERATION 5: 0.000115680079 CP-SCF ITERATION 6: 0.000022184008 CP-SCF ITERATION 7: 0.000005893998 CP-SCF ITERATION 8: 0.000001878387 CP-SCF ITERATION 9: 0.000000266481 CP-SCF ITERATION 10: 0.000000107971 CP-SCF ITERATION 11: 0.000000015196 CP-SCF ITERATION 12: 0.000000009966 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.003898801462 CP-SCF ITERATION 2: 0.000512543864 CP-SCF ITERATION 3: 0.000087827271 CP-SCF ITERATION 4: 0.000008313058 CP-SCF ITERATION 5: 0.000002253125 CP-SCF ITERATION 6: 0.000000410160 CP-SCF ITERATION 7: 0.000000080683 CP-SCF ITERATION 8: 0.000000021254 CP-SCF ITERATION 9: 0.000000008217 ... done ( 7049.2 sec) Forming perturbed density Hessian contributions ... done ( 8.8 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 10.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.7 sec) 2nd integral derivative contribs (RI) ... done ( 796.6 sec) Exchange-correlation Hessian ... done ( 128.2 sec) Dipol derivatives ... done ( 31.3 sec) Total SCF Hessian time: 0 days 2 hours 54 min 58 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3700.0 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -31.18 cm**-1 ***imaginary mode*** 7: -17.95 cm**-1 ***imaginary mode*** 8: 12.53 cm**-1 9: 33.48 cm**-1 10: 34.41 cm**-1 11: 46.23 cm**-1 12: 55.10 cm**-1 13: 73.36 cm**-1 14: 80.01 cm**-1 15: 97.90 cm**-1 16: 113.26 cm**-1 17: 116.14 cm**-1 18: 124.98 cm**-1 19: 126.67 cm**-1 20: 139.56 cm**-1 21: 139.83 cm**-1 22: 146.48 cm**-1 23: 154.47 cm**-1 24: 160.28 cm**-1 25: 164.25 cm**-1 26: 166.50 cm**-1 27: 175.05 cm**-1 28: 176.25 cm**-1 29: 178.31 cm**-1 30: 184.53 cm**-1 31: 192.42 cm**-1 32: 201.34 cm**-1 33: 203.33 cm**-1 34: 210.68 cm**-1 35: 214.48 cm**-1 36: 225.49 cm**-1 37: 227.74 cm**-1 38: 230.41 cm**-1 39: 238.70 cm**-1 40: 242.15 cm**-1 41: 246.93 cm**-1 42: 249.65 cm**-1 43: 253.99 cm**-1 44: 269.81 cm**-1 45: 276.33 cm**-1 46: 288.40 cm**-1 47: 290.81 cm**-1 48: 294.45 cm**-1 49: 298.12 cm**-1 50: 325.79 cm**-1 51: 335.77 cm**-1 52: 338.50 cm**-1 53: 349.96 cm**-1 54: 354.88 cm**-1 55: 359.28 cm**-1 56: 360.65 cm**-1 57: 366.39 cm**-1 58: 368.82 cm**-1 59: 373.69 cm**-1 60: 378.65 cm**-1 61: 381.79 cm**-1 62: 396.74 cm**-1 63: 397.40 cm**-1 64: 401.63 cm**-1 65: 408.41 cm**-1 66: 412.77 cm**-1 67: 426.42 cm**-1 68: 516.67 cm**-1 69: 523.47 cm**-1 70: 528.34 cm**-1 71: 532.95 cm**-1 72: 541.54 cm**-1 73: 573.35 cm**-1 74: 574.65 cm**-1 75: 602.38 cm**-1 76: 607.15 cm**-1 77: 608.66 cm**-1 78: 722.61 cm**-1 79: 725.27 cm**-1 80: 739.63 cm**-1 81: 742.99 cm**-1 82: 746.35 cm**-1 83: 779.05 cm**-1 84: 782.60 cm**-1 85: 788.23 cm**-1 86: 810.99 cm**-1 87: 903.85 cm**-1 88: 906.49 cm**-1 89: 928.93 cm**-1 90: 936.07 cm**-1 91: 936.57 cm**-1 92: 960.48 cm**-1 93: 965.88 cm**-1 94: 966.98 cm**-1 95: 1030.45 cm**-1 96: 1035.34 cm**-1 97: 1036.91 cm**-1 98: 1053.81 cm**-1 99: 1057.58 cm**-1 100: 1060.17 cm**-1 101: 1065.75 cm**-1 102: 1068.44 cm**-1 103: 1068.91 cm**-1 104: 1070.53 cm**-1 105: 1074.94 cm**-1 106: 1075.22 cm**-1 107: 1094.16 cm**-1 108: 1096.15 cm**-1 109: 1098.01 cm**-1 110: 1099.62 cm**-1 111: 1102.68 cm**-1 112: 1103.77 cm**-1 113: 1104.76 cm**-1 114: 1110.54 cm**-1 115: 1113.13 cm**-1 116: 1115.46 cm**-1 117: 1137.56 cm**-1 118: 1138.83 cm**-1 119: 1146.92 cm**-1 120: 1149.24 cm**-1 121: 1149.95 cm**-1 122: 1152.61 cm**-1 123: 1153.92 cm**-1 124: 1154.97 cm**-1 125: 1177.54 cm**-1 126: 1177.87 cm**-1 127: 1178.12 cm**-1 128: 1224.92 cm**-1 129: 1254.29 cm**-1 130: 1254.99 cm**-1 131: 1268.69 cm**-1 132: 1270.24 cm**-1 133: 1270.85 cm**-1 134: 1278.02 cm**-1 135: 1282.52 cm**-1 136: 1283.65 cm**-1 137: 1292.85 cm**-1 138: 1295.39 cm**-1 139: 1303.70 cm**-1 140: 1341.02 cm**-1 141: 1343.13 cm**-1 142: 1349.43 cm**-1 143: 1350.22 cm**-1 144: 1350.52 cm**-1 145: 1356.55 cm**-1 146: 1397.29 cm**-1 147: 1405.27 cm**-1 148: 1405.71 cm**-1 149: 1407.62 cm**-1 150: 1410.68 cm**-1 151: 1411.59 cm**-1 152: 1411.72 cm**-1 153: 1413.92 cm**-1 154: 1414.06 cm**-1 155: 1414.98 cm**-1 156: 1416.10 cm**-1 157: 1416.50 cm**-1 158: 1423.14 cm**-1 159: 1424.42 cm**-1 160: 1427.36 cm**-1 161: 1429.57 cm**-1 162: 1431.40 cm**-1 163: 1431.93 cm**-1 164: 1433.04 cm**-1 165: 1434.32 cm**-1 166: 1434.62 cm**-1 167: 1435.23 cm**-1 168: 1435.94 cm**-1 169: 1436.98 cm**-1 170: 1437.76 cm**-1 171: 1439.85 cm**-1 172: 1440.40 cm**-1 173: 1444.90 cm**-1 174: 1445.37 cm**-1 175: 1446.90 cm**-1 176: 1447.79 cm**-1 177: 1448.08 cm**-1 178: 1448.53 cm**-1 179: 1449.49 cm**-1 180: 1449.59 cm**-1 181: 1451.84 cm**-1 182: 1456.70 cm**-1 183: 1458.47 cm**-1 184: 1460.47 cm**-1 185: 1461.70 cm**-1 186: 1462.30 cm**-1 187: 1463.39 cm**-1 188: 1467.52 cm**-1 189: 1469.01 cm**-1 190: 1470.43 cm**-1 191: 1537.31 cm**-1 192: 1549.39 cm**-1 193: 1560.35 cm**-1 194: 1608.63 cm**-1 195: 1621.92 cm**-1 196: 1626.11 cm**-1 197: 3025.01 cm**-1 198: 3027.42 cm**-1 199: 3028.02 cm**-1 200: 3029.52 cm**-1 201: 3029.69 cm**-1 202: 3031.23 cm**-1 203: 3032.78 cm**-1 204: 3033.78 cm**-1 205: 3034.46 cm**-1 206: 3034.78 cm**-1 207: 3037.34 cm**-1 208: 3040.15 cm**-1 209: 3046.10 cm**-1 210: 3046.46 cm**-1 211: 3047.67 cm**-1 212: 3064.84 cm**-1 213: 3067.41 cm**-1 214: 3070.70 cm**-1 215: 3105.66 cm**-1 216: 3106.39 cm**-1 217: 3107.77 cm**-1 218: 3108.01 cm**-1 219: 3108.11 cm**-1 220: 3108.76 cm**-1 221: 3110.83 cm**-1 222: 3112.23 cm**-1 223: 3112.41 cm**-1 224: 3112.57 cm**-1 225: 3113.15 cm**-1 226: 3114.38 cm**-1 227: 3119.39 cm**-1 228: 3121.43 cm**-1 229: 3123.07 cm**-1 230: 3146.04 cm**-1 231: 3148.87 cm**-1 232: 3151.89 cm**-1 233: 3168.44 cm**-1 234: 3170.52 cm**-1 235: 3171.99 cm**-1 236: 3172.72 cm**-1 237: 3178.40 cm**-1 238: 3178.73 cm**-1 239: 3182.36 cm**-1 240: 3184.02 cm**-1 241: 3185.41 cm**-1 242: 3201.20 cm**-1 243: 3204.94 cm**-1 244: 3206.91 cm**-1 245: 3517.29 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 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-0.000953 0.080326 -0.013928 0.000021 -0.000138 -0.000370 238 0.003078 -0.257714 0.042226 -0.000062 0.000398 -0.000067 239 -0.010314 0.868467 -0.134214 0.000192 -0.001309 -0.000505 240 -0.001652 0.145398 -0.018181 0.000016 -0.000039 -0.000008 241 -0.002692 0.242680 -0.030816 0.000031 0.000075 -0.000399 242 -0.001897 0.166852 -0.019798 0.000021 0.000025 0.000197 243 0.001751 -0.166361 0.024543 -0.000024 0.000126 0.000907 244 0.000421 -0.038327 0.005148 -0.000001 0.000017 0.000226 245 -0.000616 0.059407 -0.008091 0.000004 -0.000057 -0.000438 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 12.53 0.356603 ( -0.468148 0.299469 0.218539) 9: 33.48 0.565984 ( 0.029380 -0.623521 0.419931) 10: 34.41 0.797144 ( -0.546195 -0.535797 0.460149) 11: 46.23 1.694093 ( -1.295365 0.021600 -0.125122) 12: 55.10 2.347888 ( 1.189667 -0.398666 -0.879571) 13: 73.36 1.302587 ( 0.968877 0.389908 -0.460255) 14: 80.01 0.862560 ( -0.471473 -0.798013 0.058722) 15: 97.90 4.144447 ( -1.229147 0.761563 1.433062) 16: 113.26 1.146189 ( -0.338164 0.842837 0.566974) 17: 116.14 2.448921 ( 0.489971 0.239844 1.466739) 18: 124.98 0.486389 ( 0.276538 0.122376 0.628442) 19: 126.67 2.534300 ( 0.515062 -0.058165 -1.505200) 20: 139.56 2.981643 ( 1.474143 -0.871464 0.221577) 21: 139.83 3.134165 ( 1.404697 1.077219 0.024277) 22: 146.48 1.322044 ( -1.135724 -0.172589 -0.048880) 23: 154.47 2.082315 ( -1.228762 -0.742590 0.144983) 24: 160.28 1.359347 ( 0.081042 0.129006 -1.155914) 25: 164.25 1.095798 ( -0.290670 -0.818635 0.584077) 26: 166.50 1.553394 ( -0.457770 0.474094 1.057864) 27: 175.05 5.461158 ( -1.039970 0.600190 2.004842) 28: 176.25 6.194204 ( 2.179707 -1.094819 0.494420) 29: 178.31 5.178511 ( 0.726147 2.112394 -0.434757) 30: 184.53 5.402416 ( 1.095919 -2.042203 0.175449) 31: 192.42 6.870311 ( -1.790216 -1.903629 -0.204041) 32: 201.34 2.087116 ( -0.998225 -0.764154 -0.711851) 33: 203.33 2.655042 ( 0.921765 -1.287418 -0.384636) 34: 210.68 4.440598 ( 1.653955 -1.222638 -0.458462) 35: 214.48 3.116404 ( 1.528283 -0.656369 0.591552) 36: 225.49 12.696995 ( -2.987201 -1.915230 0.324836) 37: 227.74 3.700185 ( -1.329355 1.354676 0.312814) 38: 230.41 9.814549 ( -2.772465 1.091394 0.967907) 39: 238.70 6.607941 ( -1.019561 -2.312621 0.469277) 40: 242.15 0.177845 ( 0.402796 0.000683 0.124898) 41: 246.93 0.182037 ( -0.371100 -0.167500 0.127536) 42: 249.65 0.698033 ( -0.767138 -0.138890 0.300402) 43: 253.99 0.733094 ( -0.289234 0.109223 0.798441) 44: 269.81 44.138677 ( 6.522831 0.064063 1.259860) 45: 276.33 11.209404 ( -0.471525 -3.291556 -0.390801) 46: 288.40 0.993331 ( -0.442044 -0.886513 0.109651) 47: 290.81 22.878428 ( -3.967109 2.618305 -0.533812) 48: 294.45 26.393367 ( -2.590288 -4.395178 0.605135) 49: 298.12 4.458331 ( -1.092309 -1.784869 -0.281843) 50: 325.79 7.142999 ( -0.126808 2.638035 -0.409501) 51: 335.77 34.653231 ( -5.776461 1.094860 0.294977) 52: 338.50 15.956989 ( 1.117539 2.896961 2.513108) 53: 349.96 31.828398 ( -2.680241 4.541875 -2.004015) 54: 354.88 25.820361 ( -4.368056 -2.468285 0.804994) 55: 359.28 7.277917 ( 1.137411 1.686585 -1.771904) 56: 360.65 30.663101 ( -1.881364 -4.713723 -2.214586) 57: 366.39 8.537585 ( 2.076076 -1.828108 -0.941018) 58: 368.82 8.488385 ( -2.633469 -1.201726 0.330272) 59: 373.69 5.811050 ( 1.273767 0.185452 2.038180) 60: 378.65 23.375221 ( 0.612422 3.771726 -2.962134) 61: 381.79 12.663227 ( 1.077816 -2.683983 -2.073108) 62: 396.74 5.829275 ( -2.230550 0.037923 -0.923299) 63: 397.40 13.037101 ( 3.420347 1.156590 0.025107) 64: 401.63 12.858474 ( -2.289869 2.758037 -0.090596) 65: 408.41 38.287621 ( 5.993069 1.370234 0.702287) 66: 412.77 52.652246 ( 1.446315 -7.102269 0.343784) 67: 426.42 0.824827 ( 0.615090 0.351271 0.568418) 68: 516.67 28.626569 ( 2.303484 4.532907 1.665318) 69: 523.47 19.244959 ( -0.363467 -4.368798 -0.162650) 70: 528.34 53.461898 ( -2.536704 -6.789342 -0.965333) 71: 532.95 10.554715 ( 1.556684 2.811489 0.476426) 72: 541.54 2.241903 ( 0.274020 1.431770 -0.341834) 73: 573.35 33.332424 ( -1.788529 5.481043 -0.302921) 74: 574.65 11.665912 ( -3.394751 -0.277486 -0.254122) 75: 602.38 7.253965 ( -1.387601 -1.873714 1.348230) 76: 607.15 2.431568 ( -0.808269 -1.152247 0.671265) 77: 608.66 2.091717 ( -0.808940 -1.196995 0.067355) 78: 722.61 211.962530 ( 1.901080 0.327825 14.430556) 79: 725.27 18.123903 ( -0.624296 0.194124 -4.206718) 80: 739.63 26.525031 ( -0.910227 3.836254 3.313558) 81: 742.99 14.193898 ( -1.474307 0.792599 -3.375219) 82: 746.35 37.976988 ( 2.528017 2.197271 -5.172825) 83: 779.05 170.918793 (-12.444269 -3.221864 2.382972) 84: 782.60 117.836722 ( -3.358748 10.312980 0.444948) 85: 788.23 20.871989 ( -2.442349 0.557489 3.820487) 86: 810.99 4.462345 ( 1.442796 -0.804781 -1.316440) 87: 903.85 1.201936 ( 0.886932 -0.281815 -0.579540) 88: 906.49 0.527051 ( -0.353258 -0.446225 -0.450714) 89: 928.93 37.105327 ( -1.052550 -1.819622 5.717206) 90: 936.07 24.411677 ( -2.433819 -3.587572 -2.370133) 91: 936.57 18.545515 ( 3.257867 -2.791361 0.374332) 92: 960.48 7.665892 ( 0.444214 -0.079001 2.731725) 93: 965.88 28.260414 ( -4.422738 -2.949333 0.035245) 94: 966.98 24.933539 ( 2.705208 -4.193990 -0.160717) 95: 1030.45 45.215040 ( -0.177779 -0.569854 6.697664) 96: 1035.34 3.801091 ( 0.155179 -1.929468 -0.232732) 97: 1036.91 3.733962 ( 1.907778 0.244270 0.186222) 98: 1053.81 8.011408 ( 1.746344 -1.684592 1.457339) 99: 1057.58 7.093223 ( -0.849185 -2.508041 -0.286078) 100: 1060.17 33.659865 ( -0.710588 -0.594648 5.727244) 101: 1065.75 13.132950 ( -2.870834 2.201352 0.212862) 102: 1068.44 17.601013 ( 1.753992 3.629337 1.162942) 103: 1068.91 14.304167 ( 0.715374 -0.832267 3.619356) 104: 1070.53 6.108670 ( -2.421713 -0.257656 0.421414) 105: 1074.94 10.796149 ( -1.412776 1.606346 -2.493966) 106: 1075.22 8.267905 ( -2.210253 -0.116191 1.835534) 107: 1094.16 3.752862 ( -1.198705 1.027704 -1.122405) 108: 1096.15 115.737351 ( -8.875279 6.080031 0.000512) 109: 1098.01 96.293630 ( -5.293974 -8.245799 0.523707) 110: 1099.62 23.520079 ( -4.758116 -0.595195 0.725365) 111: 1102.68 6.232827 ( 0.966592 -2.044191 1.058211) 112: 1103.77 1.355548 ( -0.142101 1.041619 -0.500386) 113: 1104.76 7.457200 ( -0.407644 -2.445235 -1.145361) 114: 1110.54 55.986017 ( -2.334422 7.068816 -0.753881) 115: 1113.13 45.727809 ( 5.272020 4.021773 1.326257) 116: 1115.46 6.130216 ( -1.660753 -0.250830 1.819121) 117: 1137.56 17.644663 ( -4.185400 -0.169913 -0.313403) 118: 1138.83 20.967080 ( 0.638124 -4.533854 0.063593) 119: 1146.92 22.198789 ( 2.728408 2.036665 -3.256774) 120: 1149.24 19.928195 ( 3.096203 -1.656958 2.756123) 121: 1149.95 17.080192 ( -0.245305 -3.316389 -2.453891) 122: 1152.61 9.423705 ( 2.476749 -1.801153 -0.212759) 123: 1153.92 30.684366 ( 3.922591 3.326612 -2.057011) 124: 1154.97 18.883143 ( -0.681856 -4.267593 -0.453726) 125: 1177.54 69.657329 ( 1.213343 -0.762456 8.222152) 126: 1177.87 128.606103 ( 10.732207 3.456764 1.215159) 127: 1178.12 108.887940 ( 3.565433 -9.561176 -2.181638) 128: 1224.92 37.081491 ( -0.457477 0.113574 6.071187) 129: 1254.29 99.491178 ( 3.585397 -9.306789 0.140677) 130: 1254.99 69.459237 ( 7.357654 3.904390 -0.282679) 131: 1268.69 61.894428 ( 3.278471 7.148404 -0.215348) 132: 1270.24 0.836337 ( -0.593173 0.542309 0.436330) 133: 1270.85 6.884697 ( -1.896153 1.709697 0.605176) 134: 1278.02 13.787527 ( 2.075346 3.048262 -0.434242) 135: 1282.52 35.967069 ( -5.922770 0.806973 -0.486476) 136: 1283.65 9.480196 ( 0.185480 -2.978188 -0.759071) 137: 1292.85 23.925948 ( 2.164461 -3.420540 -2.746081) 138: 1295.39 27.473983 ( -4.291178 -3.004817 0.175640) 139: 1303.70 3.652493 ( 0.785024 -0.748702 1.573428) 140: 1341.02 166.967083 ( 12.882362 0.671161 0.749254) 141: 1343.13 252.026763 ( 0.645000 -15.813303 -1.245061) 142: 1349.43 97.361828 ( -0.883222 5.458334 -8.172413) 143: 1350.22 173.918555 ( 8.577345 -6.563037 -7.567976) 144: 1350.52 150.414170 ( 8.768768 8.572569 -0.184233) 145: 1356.55 45.332316 ( -0.511522 -0.182318 6.710993) 146: 1397.29 99.679045 ( -0.067250 -0.351492 9.977524) 147: 1405.27 41.883772 ( 4.858209 -4.086610 1.257455) 148: 1405.71 33.636684 ( 4.142686 3.836662 1.324712) 149: 1407.62 49.907811 ( -0.228723 4.523213 -5.421812) 150: 1410.68 13.170455 ( 3.543747 -0.760687 0.183487) 151: 1411.59 51.747490 ( 0.271850 5.787926 4.263039) 152: 1411.72 13.170542 ( 3.605734 -0.359185 -0.200518) 153: 1413.92 8.027250 ( 0.944672 2.433337 1.101688) 154: 1414.06 32.542286 ( -5.146210 -0.431035 2.423430) 155: 1414.98 32.765464 ( 0.529057 -5.572651 1.196296) 156: 1416.10 47.978694 ( -5.583976 2.773000 -3.018009) 157: 1416.50 26.257895 ( -0.926173 -3.023086 -4.032499) 158: 1423.14 194.717709 ( 13.945498 0.322286 -0.370041) 159: 1424.42 204.327385 ( -0.762888 14.265229 -0.498620) 160: 1427.36 19.477387 ( 1.481086 -1.697330 -3.795108) 161: 1429.57 54.419292 ( -5.198073 -5.164669 0.851780) 162: 1431.40 43.349038 ( -5.625423 2.632829 -2.184461) 163: 1431.93 20.772547 ( -2.102883 -4.031529 0.311772) 164: 1433.04 25.821712 ( 2.926458 -1.242244 -3.964137) 165: 1434.32 11.023136 ( 2.956097 -0.269625 1.487256) 166: 1434.62 3.394920 ( 0.462594 -1.304877 -1.215822) 167: 1435.23 13.633653 ( 1.980760 3.113033 0.138816) 168: 1435.94 34.793309 ( 1.738186 -5.622637 -0.397453) 169: 1436.98 28.095129 ( 2.206189 2.904740 3.845822) 170: 1437.76 79.064599 ( -4.148429 5.927564 -5.169055) 171: 1439.85 89.292842 ( 9.171683 0.827199 2.118680) 172: 1440.40 16.097937 ( -0.527530 -1.833151 3.529760) 173: 1444.90 10.271758 ( 1.321517 -1.891870 2.224001) 174: 1445.37 52.582707 ( 4.385725 -3.125857 -4.855630) 175: 1446.90 28.162561 ( -4.283600 -1.634204 -2.672586) 176: 1447.79 26.232872 ( -2.000007 4.023094 -2.459179) 177: 1448.08 36.234006 ( -2.099339 -1.826736 5.337585) 178: 1448.53 6.503485 ( 1.138119 2.242178 0.425217) 179: 1449.49 2.197360 ( -1.106925 -0.478893 0.861823) 180: 1449.59 15.667939 ( 3.591056 1.575854 0.537532) 181: 1451.84 18.216633 ( -0.672433 2.522589 3.376538) 182: 1456.70 120.717056 ( 1.818280 10.809244 -0.755756) 183: 1458.47 87.800615 ( -6.594144 6.403000 1.821939) 184: 1460.47 62.784329 ( -2.312920 -7.566030 -0.435806) 185: 1461.70 25.438016 ( -4.058323 -0.612446 2.931371) 186: 1462.30 87.422006 ( -7.784829 -0.236794 5.173237) 187: 1463.39 12.161839 ( -0.035829 2.873310 1.976017) 188: 1467.52 3.889797 ( -0.072293 -0.257542 -1.954032) 189: 1469.01 2.318617 ( -0.211588 1.504884 -0.095766) 190: 1470.43 117.049958 ( 7.634905 -0.371317 7.656390) 191: 1537.31 577.394232 (-20.212834 7.479902 -10.624812) 192: 1549.39 880.794841 ( -0.575724 29.668326 0.503783) 193: 1560.35 640.287198 (-13.915391 -4.584046 20.630938) 194: 1608.63 546.916025 ( 20.629181 10.959504 -1.114525) 195: 1621.92 428.536609 (-11.378068 11.567627 12.855590) 196: 1626.11 534.960204 (-15.954111 -5.575778 -15.790416) 197: 3025.01 19.307891 ( -2.236410 -3.723830 -0.662909) 198: 3027.42 10.920739 ( -1.782227 -0.120017 2.780288) 199: 3028.02 41.527020 ( 1.950734 4.090510 -4.581418) 200: 3029.52 21.465557 ( 3.150331 -2.993124 -1.606917) 201: 3029.69 16.577622 ( -0.590531 -3.959186 0.744137) 202: 3031.23 77.934800 ( -5.983843 -3.073183 -5.716990) 203: 3032.78 26.820639 ( -4.417681 1.281862 2.379405) 204: 3033.78 100.906887 ( 5.479186 -7.934430 -2.816067) 205: 3034.46 21.280360 ( -2.797855 -3.554822 0.903109) 206: 3034.78 8.041257 ( 2.520179 0.534728 -1.184913) 207: 3037.34 50.880206 ( 3.196575 -3.558409 5.291487) 208: 3040.15 34.427581 ( -5.353708 -2.060541 -1.232705) 209: 3046.10 26.885865 ( -3.477191 -0.824154 -3.757097) 210: 3046.46 31.170157 ( -2.974538 4.043653 2.443593) 211: 3047.67 30.009494 ( 2.611375 3.940134 -2.768675) 212: 3064.84 2.364062 ( -0.946469 0.948590 0.753948) 213: 3067.41 2.470410 ( -1.042758 -1.028490 -0.570328) 214: 3070.70 4.949657 ( -0.182286 -0.624358 2.127582) 215: 3105.66 22.647843 ( -2.267155 4.074831 -0.950579) 216: 3106.39 13.228087 ( -0.113861 -0.504613 3.600068) 217: 3107.77 21.535261 ( 3.188193 3.270238 0.822330) 218: 3108.01 9.848132 ( 3.040543 -0.326945 -0.704512) 219: 3108.11 13.473200 ( -0.188559 0.041426 3.665505) 220: 3108.76 4.902477 ( -2.150924 0.137923 -0.506933) 221: 3110.83 2.390248 ( -0.113307 1.460775 -0.493503) 222: 3112.23 1.476966 ( -0.242894 -0.390046 -1.125092) 223: 3112.41 0.521038 ( -0.609362 0.347645 -0.169876) 224: 3112.57 2.537352 ( -0.433780 -1.039259 1.126555) 225: 3113.15 3.381796 ( -0.137331 -1.787648 0.408963) 226: 3114.38 1.988995 ( -0.178489 -0.446698 1.325744) 227: 3119.39 8.219696 ( -0.048370 0.516604 2.819659) 228: 3121.43 4.976776 ( 2.115657 -0.707253 -0.023775) 229: 3123.07 0.248080 ( -0.470085 -0.052081 -0.156164) 230: 3146.04 0.748901 ( -0.706294 0.326566 0.378688) 231: 3148.87 3.903200 ( 0.043923 1.975123 0.012695) 232: 3151.89 3.033175 ( -1.733399 -0.100660 -0.135541) 233: 3168.44 1.360035 ( -0.991963 0.358106 0.497801) 234: 3170.52 2.512104 ( 1.344255 -0.807435 -0.230504) 235: 3171.99 1.436802 ( -0.499628 0.957534 -0.519906) 236: 3172.72 1.341208 ( 0.882824 0.664449 0.346900) 237: 3178.40 1.546241 ( 1.071186 0.623871 0.097907) 238: 3178.73 1.788886 ( 0.398949 -1.267866 0.149138) 239: 3182.36 5.374520 ( -0.758541 0.219243 2.179694) 240: 3184.02 3.011752 ( -0.731646 -0.655964 -1.430439) 241: 3185.41 4.970591 ( -0.129421 0.960144 -2.007975) 242: 3201.20 1.199136 ( 0.193505 0.873340 0.631639) 243: 3204.94 0.626447 ( -0.333506 0.586052 -0.414444) 244: 3206.91 1.164247 ( -0.877207 -0.318804 0.541404) 245: 3517.29 853.174388 ( 23.771230 -5.411454 16.087859) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 238 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 513.54 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. 12.53 E(vib) ... 0.57 freq. 33.48 E(vib) ... 0.55 freq. 34.41 E(vib) ... 0.54 freq. 46.23 E(vib) ... 0.53 freq. 55.10 E(vib) ... 0.52 freq. 73.36 E(vib) ... 0.49 freq. 80.01 E(vib) ... 0.49 freq. 97.90 E(vib) ... 0.46 freq. 113.26 E(vib) ... 0.45 freq. 116.14 E(vib) ... 0.44 freq. 124.98 E(vib) ... 0.43 freq. 126.67 E(vib) ... 0.43 freq. 139.56 E(vib) ... 0.42 freq. 139.83 E(vib) ... 0.41 freq. 146.48 E(vib) ... 0.41 freq. 154.47 E(vib) ... 0.40 freq. 160.28 E(vib) ... 0.39 freq. 164.25 E(vib) ... 0.39 freq. 166.50 E(vib) ... 0.39 freq. 175.05 E(vib) ... 0.38 freq. 176.25 E(vib) ... 0.38 freq. 178.31 E(vib) ... 0.37 freq. 184.53 E(vib) ... 0.37 freq. 192.42 E(vib) ... 0.36 freq. 201.34 E(vib) ... 0.35 freq. 203.33 E(vib) ... 0.35 freq. 210.68 E(vib) ... 0.34 freq. 214.48 E(vib) ... 0.34 freq. 225.49 E(vib) ... 0.33 freq. 227.74 E(vib) ... 0.33 freq. 230.41 E(vib) ... 0.32 freq. 238.70 E(vib) ... 0.32 freq. 242.15 E(vib) ... 0.31 freq. 246.93 E(vib) ... 0.31 freq. 249.65 E(vib) ... 0.31 freq. 253.99 E(vib) ... 0.30 freq. 269.81 E(vib) ... 0.29 freq. 276.33 E(vib) ... 0.28 freq. 288.40 E(vib) ... 0.27 freq. 290.81 E(vib) ... 0.27 freq. 294.45 E(vib) ... 0.27 freq. 298.12 E(vib) ... 0.27 freq. 325.79 E(vib) ... 0.24 freq. 335.77 E(vib) ... 0.24 freq. 338.50 E(vib) ... 0.23 freq. 349.96 E(vib) ... 0.23 freq. 354.88 E(vib) ... 0.22 freq. 359.28 E(vib) ... 0.22 freq. 360.65 E(vib) ... 0.22 freq. 366.39 E(vib) ... 0.22 freq. 368.82 E(vib) ... 0.21 freq. 373.69 E(vib) ... 0.21 freq. 378.65 E(vib) ... 0.21 freq. 381.79 E(vib) ... 0.21 freq. 396.74 E(vib) ... 0.20 freq. 397.40 E(vib) ... 0.20 freq. 401.63 E(vib) ... 0.19 freq. 408.41 E(vib) ... 0.19 freq. 412.77 E(vib) ... 0.19 freq. 426.42 E(vib) ... 0.18 freq. 516.67 E(vib) ... 0.13 freq. 523.47 E(vib) ... 0.13 freq. 528.34 E(vib) ... 0.13 freq. 532.95 E(vib) ... 0.13 freq. 541.54 E(vib) ... 0.12 freq. 573.35 E(vib) ... 0.11 freq. 574.65 E(vib) ... 0.11 freq. 602.38 E(vib) ... 0.10 freq. 607.15 E(vib) ... 0.10 freq. 608.66 E(vib) ... 0.10 freq. 722.61 E(vib) ... 0.07 freq. 725.27 E(vib) ... 0.06 freq. 739.63 E(vib) ... 0.06 freq. 742.99 E(vib) ... 0.06 freq. 746.35 E(vib) ... 0.06 freq. 779.05 E(vib) ... 0.05 freq. 782.60 E(vib) ... 0.05 freq. 788.23 E(vib) ... 0.05 freq. 810.99 E(vib) ... 0.05 freq. 903.85 E(vib) ... 0.03 freq. 906.49 E(vib) ... 0.03 freq. 928.93 E(vib) ... 0.03 freq. 936.07 E(vib) ... 0.03 freq. 936.57 E(vib) ... 0.03 freq. 960.48 E(vib) ... 0.03 freq. 965.88 E(vib) ... 0.03 freq. 966.98 E(vib) ... 0.03 freq. 1030.45 E(vib) ... 0.02 freq. 1035.34 E(vib) ... 0.02 freq. 1036.91 E(vib) ... 0.02 freq. 1053.81 E(vib) ... 0.02 freq. 1057.58 E(vib) ... 0.02 freq. 1060.17 E(vib) ... 0.02 freq. 1065.75 E(vib) ... 0.02 freq. 1068.44 E(vib) ... 0.02 freq. 1068.91 E(vib) ... 0.02 freq. 1070.53 E(vib) ... 0.02 freq. 1074.94 E(vib) ... 0.02 freq. 1075.22 E(vib) ... 0.02 freq. 1094.16 E(vib) ... 0.02 freq. 1096.15 E(vib) ... 0.02 freq. 1098.01 E(vib) ... 0.02 freq. 1099.62 E(vib) ... 0.02 freq. 1102.68 E(vib) ... 0.02 freq. 1103.77 E(vib) ... 0.02 freq. 1104.76 E(vib) ... 0.02 freq. 1110.54 E(vib) ... 0.02 freq. 1113.13 E(vib) ... 0.01 freq. 1115.46 E(vib) ... 0.01 freq. 1137.56 E(vib) ... 0.01 freq. 1138.83 E(vib) ... 0.01 freq. 1146.92 E(vib) ... 0.01 freq. 1149.24 E(vib) ... 0.01 freq. 1149.95 E(vib) ... 0.01 freq. 1152.61 E(vib) ... 0.01 freq. 1153.92 E(vib) ... 0.01 freq. 1154.97 E(vib) ... 0.01 freq. 1177.54 E(vib) ... 0.01 freq. 1177.87 E(vib) ... 0.01 freq. 1178.12 E(vib) ... 0.01 freq. 1224.92 E(vib) ... 0.01 freq. 1254.29 E(vib) ... 0.01 freq. 1254.99 E(vib) ... 0.01 freq. 1268.69 E(vib) ... 0.01 freq. 1270.24 E(vib) ... 0.01 freq. 1270.85 E(vib) ... 0.01 freq. 1278.02 E(vib) ... 0.01 freq. 1282.52 E(vib) ... 0.01 freq. 1283.65 E(vib) ... 0.01 freq. 1292.85 E(vib) ... 0.01 freq. 1295.39 E(vib) ... 0.01 freq. 1303.70 E(vib) ... 0.01 freq. 1341.02 E(vib) ... 0.01 freq. 1343.13 E(vib) ... 0.01 freq. 1349.43 E(vib) ... 0.01 freq. 1350.22 E(vib) ... 0.01 freq. 1350.52 E(vib) ... 0.01 freq. 1356.55 E(vib) ... 0.01 freq. 1397.29 E(vib) ... 0.00 freq. 1405.27 E(vib) ... 0.00 freq. 1405.71 E(vib) ... 0.00 freq. 1407.62 E(vib) ... 0.00 freq. 1410.68 E(vib) ... 0.00 freq. 1411.59 E(vib) ... 0.00 freq. 1411.72 E(vib) ... 0.00 freq. 1413.92 E(vib) ... 0.00 freq. 1414.06 E(vib) ... 0.00 freq. 1414.98 E(vib) ... 0.00 freq. 1416.10 E(vib) ... 0.00 freq. 1416.50 E(vib) ... 0.00 freq. 1423.14 E(vib) ... 0.00 freq. 1424.42 E(vib) ... 0.00 freq. 1427.36 E(vib) ... 0.00 freq. 1429.57 E(vib) ... 0.00 freq. 1431.40 E(vib) ... 0.00 freq. 1431.93 E(vib) ... 0.00 freq. 1433.04 E(vib) ... 0.00 freq. 1434.32 E(vib) ... 0.00 freq. 1434.62 E(vib) ... 0.00 freq. 1435.23 E(vib) ... 0.00 freq. 1435.94 E(vib) ... 0.00 freq. 1436.98 E(vib) ... 0.00 freq. 1437.76 E(vib) ... 0.00 freq. 1439.85 E(vib) ... 0.00 freq. 1440.40 E(vib) ... 0.00 freq. 1444.90 E(vib) ... 0.00 freq. 1445.37 E(vib) ... 0.00 freq. 1446.90 E(vib) ... 0.00 freq. 1447.79 E(vib) ... 0.00 freq. 1448.08 E(vib) ... 0.00 freq. 1448.53 E(vib) ... 0.00 freq. 1449.49 E(vib) ... 0.00 freq. 1449.59 E(vib) ... 0.00 freq. 1451.84 E(vib) ... 0.00 freq. 1456.70 E(vib) ... 0.00 freq. 1458.47 E(vib) ... 0.00 freq. 1460.47 E(vib) ... 0.00 freq. 1461.70 E(vib) ... 0.00 freq. 1462.30 E(vib) ... 0.00 freq. 1463.39 E(vib) ... 0.00 freq. 1467.52 E(vib) ... 0.00 freq. 1469.01 E(vib) ... 0.00 freq. 1470.43 E(vib) ... 0.00 freq. 1537.31 E(vib) ... 0.00 freq. 1549.39 E(vib) ... 0.00 freq. 1560.35 E(vib) ... 0.00 freq. 1608.63 E(vib) ... 0.00 freq. 1621.92 E(vib) ... 0.00 freq. 1626.11 E(vib) ... 0.00 freq. 3025.01 E(vib) ... 0.00 freq. 3027.42 E(vib) ... 0.00 freq. 3028.02 E(vib) ... 0.00 freq. 3029.52 E(vib) ... 0.00 freq. 3029.69 E(vib) ... 0.00 freq. 3031.23 E(vib) ... 0.00 freq. 3032.78 E(vib) ... 0.00 freq. 3033.78 E(vib) ... 0.00 freq. 3034.46 E(vib) ... 0.00 freq. 3034.78 E(vib) ... 0.00 freq. 3037.34 E(vib) ... 0.00 freq. 3040.15 E(vib) ... 0.00 freq. 3046.10 E(vib) ... 0.00 freq. 3046.46 E(vib) ... 0.00 freq. 3047.67 E(vib) ... 0.00 freq. 3064.84 E(vib) ... 0.00 freq. 3067.41 E(vib) ... 0.00 freq. 3070.70 E(vib) ... 0.00 freq. 3105.66 E(vib) ... 0.00 freq. 3106.39 E(vib) ... 0.00 freq. 3107.77 E(vib) ... 0.00 freq. 3108.01 E(vib) ... 0.00 freq. 3108.11 E(vib) ... 0.00 freq. 3108.76 E(vib) ... 0.00 freq. 3110.83 E(vib) ... 0.00 freq. 3112.23 E(vib) ... 0.00 freq. 3112.41 E(vib) ... 0.00 freq. 3112.57 E(vib) ... 0.00 freq. 3113.15 E(vib) ... 0.00 freq. 3114.38 E(vib) ... 0.00 freq. 3119.39 E(vib) ... 0.00 freq. 3121.43 E(vib) ... 0.00 freq. 3123.07 E(vib) ... 0.00 freq. 3146.04 E(vib) ... 0.00 freq. 3148.87 E(vib) ... 0.00 freq. 3151.89 E(vib) ... 0.00 freq. 3168.44 E(vib) ... 0.00 freq. 3170.52 E(vib) ... 0.00 freq. 3171.99 E(vib) ... 0.00 freq. 3172.72 E(vib) ... 0.00 freq. 3178.40 E(vib) ... 0.00 freq. 3178.73 E(vib) ... 0.00 freq. 3182.36 E(vib) ... 0.00 freq. 3184.02 E(vib) ... 0.00 freq. 3185.41 E(vib) ... 0.00 freq. 3201.20 E(vib) ... 0.00 freq. 3204.94 E(vib) ... 0.00 freq. 3206.91 E(vib) ... 0.00 freq. 3517.29 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2711.77473079 Eh Zero point energy ... 0.73033096 Eh 458.29 kcal/mol Thermal vibrational correction ... 0.03608843 Eh 22.65 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 -2711.00547887 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03892097 Eh 24.42 kcal/mol Non-thermal (ZPE) correction 0.73033096 Eh 458.29 kcal/mol ----------------------------------------------------------------------- Total correction 0.76925193 Eh 482.71 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2711.00547887 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2711.00453466 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: 0.004488 0.004358 0.003218 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.06382634 Eh 40.05 kcal/mol Rotational entropy ... 0.01733864 Eh 10.88 kcal/mol Translational entropy ... 0.02118849 Eh 13.30 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10387306 Eh 65.18 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2711.00453466 Eh Total entropy correction ... -0.10387306 Eh -65.18 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2711.10840772 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.66632307 Eh 418.12 kcal/mol Timings for individual modules: Sum of individual times ... 10583.406 sec (= 176.390 min) GTO integral calculation ... 2.610 sec (= 0.043 min) 0.0 % SCF iterations ... 80.591 sec (= 1.343 min) 0.8 % Analytical frequency calculation... 10500.205 sec (= 175.003 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 56 minutes 31 seconds 178 msec