***************** * 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 = 001_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(Me3NTB,CH3CN)]2++e- Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "001_Opt_O-.gbw" | 5> | 6> %MaxCore 3300 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 1 6 | 14> Fe -0.06052428660308 -0.03232714936565 0.48618993424632 newGTO "def2-TZVPP" end | 15> O -0.04751276997832 -0.01567831363505 2.20040712761897 newGTO "def2-TZVP" end | 16> N 2.16695038811750 0.00829843971470 0.11752253906827 newGTO "def2-TZVP" end | 17> N 0.04188082477689 1.98773931394252 -0.21898505886477 newGTO "def2-TZVP" end | 18> N -2.13630630684150 -0.06261363344323 -0.03207590265569 newGTO "def2-TZVP" end | 19> N 0.07353032192431 -2.04255642116859 -0.21949338938406 newGTO "def2-TZVP" end | 20> N -0.21344964901504 -0.01181703017796 -2.12611489700472 newGTO "def2-TZVP" end | 21> C -5.69677978903492 -0.03128191282796 0.39642900814127 | 22> C -5.83833309134803 -0.09818969451071 1.77799814162906 | 23> C -4.68758118666990 0.12250099026736 -2.58055742564579 | 24> C -4.39400796688040 -0.02226406285158 -0.09790830560169 | 25> C -4.72219399517156 -0.15421431645314 2.63110475970189 | 26> N -3.89376072332563 0.04415883006942 -1.38083571505336 | 27> C 0.67422178373663 4.27543309167787 -2.94711955729267 | 28> C -3.27080676571501 -0.08348036270919 0.74767185732570 | 29> C -3.42509718700486 -0.14850569826845 2.13268543805777 | 30> C -2.54140998441470 0.00819600549163 -1.27956306542632 | 31> C -1.63187789943184 0.05011151592245 -2.46259912408803 | 32> C 0.50918460055321 1.19266960938133 -2.49963369661744 | 33> N 0.39381418745430 3.59586133866017 -1.70686799193435 | 34> C 0.29644684457934 2.26294708169036 -1.48116681881692 | 35> C 0.13898648352852 5.56834545273718 -0.13805570493679 | 36> C 0.17232190319349 4.22255321180577 -0.49855107991456 | 37> C -0.11346436902853 5.84954090400320 1.19970801873300 | 38> C -0.04525033257728 3.19282220355276 0.43569623739096 | 39> C 0.42882608858320 -1.25409889172916 -2.52578969012377 | 40> C -0.32439831800652 4.82698406072752 2.14170899747652 | 41> C -0.29602643623745 3.48726531176014 1.77663768644817 | 42> C 0.23113908132023 -2.31907810783459 -1.49698028115755 | 43> N 0.25222323523956 -3.65427127637988 -1.73339539238082 | 44> C 0.42380004517892 -4.34221460297590 -2.98832938718082 | 45> C -0.02728512757577 -3.24701056428499 0.43444439853283 | 46> C -0.20764212725890 -3.53905172917637 1.78718881813827 | 47> C 0.08341841128483 -4.27892950102319 -0.51563493899381 | 48> C -0.27229971630390 -4.87863832913891 2.14828408935838 | 49> C 0.01420089161061 -5.62453693194388 -0.15891613364602 | 50> C -0.16551510782180 -5.90342393175657 1.19114862740237 | 51> H -6.56580073517122 0.01040116932414 -0.26377046968943 | 52> H -6.84286261971183 -0.10823989494579 2.21164623243595 | 53> H -4.88383778798389 -0.20537405886627 3.71227350213453 | 54> H -2.54241370646256 -0.18993035213336 2.77466579431453 | 55> H -4.07091143658148 0.47347479244651 -3.41858148545630 | 56> H -5.11629961527034 -0.86161716012052 -2.83497769582450 | 57> H -5.50832288052617 0.84009016861693 -2.42860209157807 | 58> H -1.89659749990699 -0.77581306209586 -3.14552376420485 | 59> H -1.83903707959715 0.97303661561567 -3.03117941764462 | 60> H 0.23492356455583 1.54823994947677 -3.50893507834706 | 61> H 1.58606891863350 0.96297889585908 -2.53002974905104 | 62> H 1.05381406137702 3.56310456915319 -3.69072466377531 | 63> H -0.23491288185803 4.76127964973740 -3.33971708446760 | 64> H 1.44444370947615 5.04352850828973 -2.77618475328612 | 65> H 0.30541897831907 6.36575439227039 -0.86568720672205 | 66> H -0.14845891700286 6.89247137893091 1.52867750821799 | 67> H -0.51994769906730 5.09699859773721 3.18353699738341 | 68> H -0.45915705811497 2.67990983919907 2.49455142146705 | 69> H 1.51223173012239 -1.07628533308198 -2.61959253424724 | 70> H 0.08489936606646 -1.59906515751000 -3.51626677931707 | 71> H 0.71513954024865 -3.63195696522277 -3.77230488490817 | 72> H 1.21953141156424 -5.09748121178792 -2.88859145802053 | 73> H -0.51176206644991 -4.84526848743717 -3.28500211148573 | 74> H 0.09713703343647 -6.42403122073999 -0.89868436155165 | 75> H -0.22682850008959 -6.94593164535434 1.51765695233019 | 76> H -0.41467609245822 -5.14684381353601 3.19935438499457 | 77> H -0.29330743082961 -2.72912691754672 2.51571760076704 | 78> C 3.31463190485205 0.08077287200815 0.09065194671529 | 79> C 4.75053258213832 0.17378898144245 0.05267803248553 | 80> H 5.05863844901436 0.89955161809393 -0.71736605490363 | 81> H 5.12992759404702 0.50653376336046 1.03293674313877 | 82> H 5.18310320839399 -0.81136538093276 -0.18725759445366 | 83> * | 84> | 85> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.060524 -0.032327 0.486190 O -0.047513 -0.015678 2.200407 N 2.166950 0.008298 0.117523 N 0.041881 1.987739 -0.218985 N -2.136306 -0.062614 -0.032076 N 0.073530 -2.042556 -0.219493 N -0.213450 -0.011817 -2.126115 C -5.696780 -0.031282 0.396429 C -5.838333 -0.098190 1.777998 C -4.687581 0.122501 -2.580557 C -4.394008 -0.022264 -0.097908 C -4.722194 -0.154214 2.631105 N -3.893761 0.044159 -1.380836 C 0.674222 4.275433 -2.947120 C -3.270807 -0.083480 0.747672 C -3.425097 -0.148506 2.132685 C -2.541410 0.008196 -1.279563 C -1.631878 0.050112 -2.462599 C 0.509185 1.192670 -2.499634 N 0.393814 3.595861 -1.706868 C 0.296447 2.262947 -1.481167 C 0.138986 5.568345 -0.138056 C 0.172322 4.222553 -0.498551 C -0.113464 5.849541 1.199708 C -0.045250 3.192822 0.435696 C 0.428826 -1.254099 -2.525790 C -0.324398 4.826984 2.141709 C -0.296026 3.487265 1.776638 C 0.231139 -2.319078 -1.496980 N 0.252223 -3.654271 -1.733395 C 0.423800 -4.342215 -2.988329 C -0.027285 -3.247011 0.434444 C -0.207642 -3.539052 1.787189 C 0.083418 -4.278930 -0.515635 C -0.272300 -4.878638 2.148284 C 0.014201 -5.624537 -0.158916 C -0.165515 -5.903424 1.191149 H -6.565801 0.010401 -0.263770 H -6.842863 -0.108240 2.211646 H -4.883838 -0.205374 3.712274 H -2.542414 -0.189930 2.774666 H -4.070911 0.473475 -3.418581 H -5.116300 -0.861617 -2.834978 H -5.508323 0.840090 -2.428602 H -1.896597 -0.775813 -3.145524 H -1.839037 0.973037 -3.031179 H 0.234924 1.548240 -3.508935 H 1.586069 0.962979 -2.530030 H 1.053814 3.563105 -3.690725 H -0.234913 4.761280 -3.339717 H 1.444444 5.043529 -2.776185 H 0.305419 6.365754 -0.865687 H -0.148459 6.892471 1.528678 H -0.519948 5.096999 3.183537 H -0.459157 2.679910 2.494551 H 1.512232 -1.076285 -2.619593 H 0.084899 -1.599065 -3.516267 H 0.715140 -3.631957 -3.772305 H 1.219531 -5.097481 -2.888591 H -0.511762 -4.845268 -3.285002 H 0.097137 -6.424031 -0.898684 H -0.226829 -6.945932 1.517657 H -0.414676 -5.146844 3.199354 H -0.293307 -2.729127 2.515718 C 3.314632 0.080773 0.090652 C 4.750533 0.173789 0.052678 H 5.058638 0.899552 -0.717366 H 5.129928 0.506534 1.032937 H 5.183103 -0.811365 -0.187258 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.114374 -0.061089 0.918766 1 O 8.0000 0 15.999 -0.089786 -0.029628 4.158167 2 N 7.0000 0 14.007 4.094943 0.015682 0.222085 3 N 7.0000 0 14.007 0.079143 3.756283 -0.413822 4 N 7.0000 0 14.007 -4.037034 -0.118323 -0.060615 5 N 7.0000 0 14.007 0.138952 -3.859872 -0.414782 6 N 7.0000 0 14.007 -0.403361 -0.022331 -4.017775 7 C 6.0000 0 12.011 -10.765354 -0.059114 0.749142 8 C 6.0000 0 12.011 -11.032851 -0.185552 3.359930 9 C 6.0000 0 12.011 -8.858245 0.231493 -4.876547 10 C 6.0000 0 12.011 -8.303472 -0.042073 -0.185020 11 C 6.0000 0 12.011 -8.923653 -0.291423 4.972067 12 N 7.0000 0 14.007 -7.358141 0.083448 -2.609401 13 C 6.0000 0 12.011 1.274095 8.079398 -5.569249 14 C 6.0000 0 12.011 -6.180929 -0.157755 1.412895 15 C 6.0000 0 12.011 -6.472496 -0.280635 4.030191 16 C 6.0000 0 12.011 -4.802569 0.015488 -2.418024 17 C 6.0000 0 12.011 -3.083802 0.094697 -4.653638 18 C 6.0000 0 12.011 0.962219 2.253819 -4.723623 19 N 7.0000 0 14.007 0.744201 6.795193 -3.225513 20 C 6.0000 0 12.011 0.560203 4.276350 -2.799000 21 C 6.0000 0 12.011 0.262646 10.522648 -0.260887 22 C 6.0000 0 12.011 0.325641 7.979469 -0.942125 23 C 6.0000 0 12.011 -0.214417 11.054030 2.267120 24 C 6.0000 0 12.011 -0.085511 6.033560 0.823347 25 C 6.0000 0 12.011 0.810364 -2.369903 -4.773051 26 C 6.0000 0 12.011 -0.613024 9.121678 4.047243 27 C 6.0000 0 12.011 -0.559409 6.589976 3.357359 28 C 6.0000 0 12.011 0.436790 -4.382423 -2.828883 29 N 7.0000 0 14.007 0.476633 -6.905572 -3.275643 30 C 6.0000 0 12.011 0.800866 -8.205596 -5.647124 31 C 6.0000 0 12.011 -0.051561 -6.135961 0.820981 32 C 6.0000 0 12.011 -0.392387 -6.687839 3.377297 33 C 6.0000 0 12.011 0.157638 -8.086005 -0.974409 34 C 6.0000 0 12.011 -0.514572 -9.219290 4.059669 35 C 6.0000 0 12.011 0.026836 -10.628834 -0.300308 36 C 6.0000 0 12.011 -0.312778 -11.155854 2.250945 37 H 1.0000 0 1.008 -12.407565 0.019655 -0.498454 38 H 1.0000 0 1.008 -12.931136 -0.204544 4.179406 39 H 1.0000 0 1.008 -9.229116 -0.388101 7.015180 40 H 1.0000 0 1.008 -4.804466 -0.358916 5.243358 41 H 1.0000 0 1.008 -7.692908 0.894738 -6.460183 42 H 1.0000 0 1.008 -9.668405 -1.628220 -5.357331 43 H 1.0000 0 1.008 -10.409222 1.587540 -4.589393 44 H 1.0000 0 1.008 -3.584050 -1.466074 -5.944178 45 H 1.0000 0 1.008 -3.475276 1.838773 -5.728099 46 H 1.0000 0 1.008 0.443941 2.925749 -6.630926 47 H 1.0000 0 1.008 2.997236 1.819766 -4.781063 48 H 1.0000 0 1.008 1.991420 6.733292 -6.974459 49 H 1.0000 0 1.008 -0.443921 8.997515 -6.311151 50 H 1.0000 0 1.008 2.729603 9.530888 -5.246229 51 H 1.0000 0 1.008 0.577158 12.029532 -1.635912 52 H 1.0000 0 1.008 -0.280547 13.024883 2.888782 53 H 1.0000 0 1.008 -0.982559 9.631931 6.016013 54 H 1.0000 0 1.008 -0.867681 5.064296 4.714019 55 H 1.0000 0 1.008 2.857704 -2.033885 -4.950312 56 H 1.0000 0 1.008 0.160437 -3.021795 -6.644781 57 H 1.0000 0 1.008 1.351418 -6.863404 -7.128623 58 H 1.0000 0 1.008 2.304580 -9.632843 -5.458647 59 H 1.0000 0 1.008 -0.967090 -9.156230 -6.207754 60 H 1.0000 0 1.008 0.183562 -12.139660 -1.698267 61 H 1.0000 0 1.008 -0.428644 -13.125909 2.867956 62 H 1.0000 0 1.008 -0.783624 -9.726125 6.045904 63 H 1.0000 0 1.008 -0.554271 -5.157302 4.754017 64 C 6.0000 0 12.011 6.263747 0.152639 0.171307 65 C 6.0000 0 12.011 8.977206 0.328414 0.099547 66 H 1.0000 0 1.008 9.559441 1.699906 -1.355625 67 H 1.0000 0 1.008 9.694158 0.957210 1.951968 68 H 1.0000 0 1.008 9.794646 -1.533258 -0.353866 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.714347417926 0.00000000 0.00000000 N 1 2 0 2.258142934643 98.95087101 0.00000000 N 1 2 3 2.142061412268 108.64222398 274.17450565 N 1 2 3 2.139716743955 104.45942997 180.43717988 N 1 2 3 2.134708719365 109.82932133 87.15052953 N 1 2 3 2.616857535831 176.91610379 200.15487445 C 5 1 2 3.586303048084 159.07822478 3.16016195 C 8 5 1 1.390412621941 102.67243360 353.47717111 C 8 5 1 3.147154147361 64.47169257 173.07339307 C 8 5 1 1.393436443465 13.94380871 172.85981562 C 9 8 5 1.405950263017 121.60229570 0.14889251 N 11 8 9 1.378608734671 132.04430639 180.48555954 C 4 1 2 3.616091225423 148.57658957 163.69611902 C 5 1 2 1.376783672467 131.48599593 359.19234980 C 12 9 8 1.389573509486 121.54904045 359.84535503 C 5 1 2 1.313524729812 121.90189579 175.48733804 C 7 1 2 1.459107768973 106.69939024 343.37858409 C 7 1 2 1.453445773736 103.53160299 102.70626166 N 14 4 1 1.441759388014 11.12644353 184.46972933 C 4 1 2 1.316679903782 121.46203180 167.21656708 C 20 14 21 2.533140882543 100.67837039 180.19518327 C 20 14 21 1.379068995999 124.80355699 179.88561853 C 22 20 14 1.390112979271 140.51339089 180.90342541 C 4 1 2 1.374199479363 131.84549672 351.25704802 C 7 1 2 1.454483512076 103.99341350 222.88346788 C 24 22 20 1.406229523412 121.65472589 359.88079873 C 27 24 22 1.388858650888 121.48584333 359.70565753 C 6 1 2 1.316539981500 121.74075334 187.62493547 N 29 6 1 1.356125895222 112.19845625 181.83815720 C 30 29 6 1.441375715635 128.57565674 180.97740777 C 6 1 2 1.374230027395 131.56240109 10.62407508 C 32 6 1 1.395612465586 130.85342248 357.59193552 C 30 29 6 1.378997276298 106.86615421 0.55890401 C 33 32 6 1.388907001033 117.37687362 179.98417486 C 34 30 29 1.393807278381 132.02087262 179.42748572 C 36 34 30 1.390234029990 116.65538465 179.98193188 H 8 5 1 1.092153027139 135.89542144 173.79051035 H 9 8 5 1.094180627933 119.19009078 180.19581961 H 12 9 8 1.094381964678 118.95108236 179.96544582 H 16 12 9 1.092238484302 122.91409062 179.91712287 H 10 8 5 1.098065806458 156.58088871 314.30080709 H 10 8 5 1.103185251362 92.86281820 114.37806048 H 10 8 5 1.100745920033 70.25543836 223.42363596 H 18 7 1 1.103908483312 110.12237953 234.13931703 H 18 7 1 1.103625487107 109.68060511 118.84109594 H 19 7 1 1.104689396067 112.21614466 200.93937998 H 19 7 1 1.101526930406 108.68424939 83.38006555 H 14 4 1 1.097474726649 99.26724697 352.31045837 H 14 4 1 1.103043760015 113.76891893 108.22275183 H 14 4 1 1.101104486927 116.52015802 236.25352594 H 22 20 14 1.092249236466 98.08115646 0.62934993 H 24 22 20 1.094143280806 119.20686259 179.84407320 H 27 24 22 1.093870646841 119.03388526 180.01948306 H 28 27 24 1.092627379209 122.48014317 180.09229552 H 26 7 1 1.101900367240 108.64702229 273.02567850 H 26 7 1 1.103780856513 112.08136412 155.87964913 H 31 30 29 1.097252110689 110.16527598 9.60157255 H 31 30 29 1.101618678286 109.53488153 128.82865234 H 31 30 29 1.102884572715 110.54394800 248.86387949 H 36 34 30 1.092394870208 121.97013789 0.02681696 H 37 36 34 1.094161483159 119.22007220 179.92922618 H 35 33 32 1.094053920388 119.49002859 180.10141905 H 33 32 6 1.092735526945 120.08309167 0.05585378 C 3 1 2 1.150281459437 171.54691080 342.81079673 C 65 3 1 1.439411258052 179.80343078 225.74040892 H 66 65 3 1.102101867563 109.86881544 14.56742882 H 66 65 3 1.102527462137 109.83553937 134.51216421 H 66 65 3 1.102368164218 109.84254151 254.58434442 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.239647118276 0.00000000 0.00000000 N 1 2 0 4.267271717724 98.95087101 0.00000000 N 1 2 3 4.047909431227 108.64222398 274.17450565 N 1 2 3 4.043478650241 104.45942997 180.43717988 N 1 2 3 4.034014855293 109.82932133 87.15052953 N 1 2 3 4.945144074209 176.91610379 200.15487445 C 5 1 2 6.777130594126 159.07822478 3.16016195 C 8 5 1 2.627499068615 102.67243360 353.47717111 C 8 5 1 5.947259439747 64.47169257 173.07339307 C 8 5 1 2.633213263174 13.94380871 172.85981562 C 9 8 5 2.656860955016 121.60229570 0.14889251 N 11 8 9 2.605192954359 132.04430639 180.48555954 C 4 1 2 6.833422091325 148.57658957 163.69611902 C 5 1 2 2.601744086616 131.48599593 359.19234980 C 12 9 8 2.625913375881 121.54904045 359.84535503 C 5 1 2 2.482202009477 121.90189579 175.48733804 C 7 1 2 2.757314083236 106.69939024 343.37858409 C 7 1 2 2.746614462866 103.53160299 102.70626166 N 14 4 1 2.724530394356 11.12644353 184.46972933 C 4 1 2 2.488164424185 121.46203180 167.21656708 C 20 14 21 4.786942526645 100.67837039 180.19518327 C 20 14 21 2.606062722221 124.80355699 179.88561853 C 22 20 14 2.626932826031 140.51339089 180.90342541 C 4 1 2 2.596860669372 131.84549672 351.25704802 C 7 1 2 2.748575504128 103.99341350 222.88346788 C 24 22 20 2.657388680683 121.65472589 359.88079873 C 27 24 22 2.624562488905 121.48584333 359.70565753 C 6 1 2 2.487900009393 121.74075334 187.62493547 N 29 6 1 2.562706545088 112.19845625 181.83815720 C 30 29 6 2.723805358634 128.57565674 180.97740777 C 6 1 2 2.596918396787 131.56240109 10.62407508 C 32 6 1 2.637325349044 130.85342248 357.59193552 C 30 29 6 2.605927191627 106.86615421 0.55890401 C 33 32 6 2.624653857438 117.37687362 179.98417486 C 34 30 29 2.633914039606 132.02087262 179.42748572 C 36 34 30 2.627161578738 116.65538465 179.98193188 H 8 5 1 2.063870117626 135.89542144 173.79051035 H 9 8 5 2.067701727836 119.19009078 180.19581961 H 12 9 8 2.068082199144 118.95108236 179.96544582 H 16 12 9 2.064031608259 122.91409062 179.91712287 H 10 8 5 2.075043651228 156.58088871 314.30080709 H 10 8 5 2.084718000055 92.86281820 114.37806048 H 10 8 5 2.080108331894 70.25543836 223.42363596 H 18 7 1 2.086084710373 110.12237953 234.13931703 H 18 7 1 2.085549925047 109.68060511 118.84109594 H 19 7 1 2.087560421614 112.21614466 200.93937998 H 19 7 1 2.081584227606 108.68424939 83.38006555 H 14 4 1 2.073926672267 99.26724697 352.31045837 H 14 4 1 2.084450620159 113.76891893 108.22275183 H 14 4 1 2.080785925124 116.52015802 236.25352594 H 22 20 14 2.064051926905 98.08115646 0.62934993 H 24 22 20 2.067631151993 119.20686259 179.84407320 H 27 24 22 2.067115948464 119.03388526 180.01948306 H 28 27 24 2.064766513129 122.48014317 180.09229552 H 26 7 1 2.082289920951 108.64702229 273.02567850 H 26 7 1 2.085843530675 112.08136412 155.87964913 H 31 30 29 2.073505989069 110.16527598 9.60157255 H 31 30 29 2.081757605973 109.53488153 128.82865234 H 31 30 29 2.084149799759 110.54394800 248.86387949 H 36 34 30 2.064327134794 121.97013789 0.02681696 H 37 36 34 2.067665549456 119.22007220 179.92922618 H 35 33 32 2.067462285276 119.49002859 180.10141905 H 33 32 6 2.064970882732 120.08309167 0.05585378 C 3 1 2 2.173716935263 171.54691080 342.81079673 C 65 3 1 2.720093071802 179.80343078 225.74040892 H 66 65 3 2.082670701377 109.86881544 14.56742882 H 66 65 3 2.083474958566 109.83553937 134.51216421 H 66 65 3 2.083173929125 109.84254151 254.58434442 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12N basis set group => 5 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19N basis set group => 5 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29N basis set group => 5 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64C basis set group => 4 Atom 65C basis set group => 4 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12N basis set group => 3 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19N basis set group => 3 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29N basis set group => 3 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62H basis set group => 5 Atom 63H basis set group => 5 Atom 64C basis set group => 4 Atom 65C basis set group => 4 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 663 # of primitive gaussian functions ... 1275 # of contracted shells ... 336 # of contracted basis functions ... 758 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1187 # of primitive gaussian functions ... 3247 # of contracted shells ... 743 # of contracted aux-basis functions ... 2281 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.01 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) 39308 of 56616 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.006 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 ... 2.339 sec ( 0.039 min) One electron matrix time ... 0.580 sec ( 0.010 min) = 24.8% Schwartz matrix evaluation time ... 0.573 sec ( 0.010 min) = 24.5% Two index repulsion integral time ... 0.212 sec ( 0.004 min) = 9.1% Cholesky decomposition of V ... 0.913 sec ( 0.015 min) = 39.0% 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 .... 2281 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 001_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 293 Basis Dimension Dim .... 758 Nuclear Repulsion ENuc .... 5244.0271935764 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.791e-04 Time for diagonalization ... 0.693 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.097 sec Total time needed ... 0.793 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 001_Opt_O-.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 ( 0.6 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) ... 90088 ( 0.0 sec) # of grid points (after weights+screening) ... 78234 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78234 Total number of batches ... 1256 Average number of points per batch ... 62 Average number of grid points per atom ... 1134 Average number of shells per batch ... 189.82 (56.50%) Average number of basis functions per batch ... 431.95 (56.99%) Average number of large shells per batch ... 113.65 (59.87%) Average number of large basis fcns per batch ... 270.32 (62.58%) Maximum spatial batch extension ... 17.63, 18.34, 18.83 au Average spatial batch extension ... 0.17, 0.16, 0.15 au Time for grid setup = 0.434 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) ... 32594 ( 0.0 sec) # of grid points (after weights+screening) ... 28844 ( 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 ... 28844 Total number of batches ... 485 Average number of points per batch ... 59 Average number of grid points per atom ... 418 Average number of shells per batch ... 201.44 (59.95%) Average number of basis functions per batch ... 464.62 (61.30%) Average number of large shells per batch ... 124.78 (61.95%) Average number of large basis fcns per batch ... 299.16 (64.39%) Maximum spatial batch extension ... 15.28, 15.81, 14.07 au Average spatial batch extension ... 0.26, 0.21, 0.21 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) ... 41162 ( 0.0 sec) # of grid points (after weights+screening) ... 36288 ( 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 ... 36288 Total number of batches ... 598 Average number of points per batch ... 60 Average number of grid points per atom ... 526 Average number of shells per batch ... 198.90 (59.20%) Average number of basis functions per batch ... 456.90 (60.28%) Average number of large shells per batch ... 120.87 (60.77%) Average number of large basis fcns per batch ... 287.95 (63.02%) Maximum spatial batch extension ... 17.29, 18.34, 15.61 au Average spatial batch extension ... 0.27, 0.23, 0.19 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) ... 78396 ( 0.0 sec) # of grid points (after weights+screening) ... 68347 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68347 Total number of batches ... 1104 Average number of points per batch ... 61 Average number of grid points per atom ... 991 Average number of shells per batch ... 191.06 (56.86%) Average number of basis functions per batch ... 435.09 (57.40%) Average number of large shells per batch ... 115.30 (60.35%) Average number of large basis fcns per batch ... 274.76 (63.15%) Maximum spatial batch extension ... 17.81, 18.18, 18.20 au Average spatial batch extension ... 0.18, 0.17, 0.16 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 = 1.617 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 2178 GEPOL Volume ... 4203.4810 GEPOL Surface-area ... 1864.6970 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.6s -------------- 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 -2895.77295381 -2895.7729538055 0.000002 0.000002 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 347516 ( 0.0 sec) # of grid points (after weights+screening) ... 293940 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 293940 Total number of batches ... 4629 Average number of points per batch ... 63 Average number of grid points per atom ... 4260 Average number of shells per batch ... 177.52 (52.83%) Average number of basis functions per batch ... 399.63 (52.72%) Average number of large shells per batch ... 102.97 (58.01%) Average number of large basis fcns per batch ... 242.66 (60.72%) Maximum spatial batch extension ... 16.89, 20.28, 15.36 au Average spatial batch extension ... 0.10, 0.10, 0.10 au Final grid set up in 2.3 sec Final integration ... done ( 1.7 sec) Change in XC energy ... -0.001221853 Integrated number of electrons ... 293.000050786 Previous integrated no of electrons ... 293.001204590 Old exchange energy = -32.049646729 Eh New exchange energy = -32.049078759 Eh Exchange energy change after final integration = 0.000567970 Eh Total energy after final integration = -2895.773607689 Eh Final COS-X integration done in = 19.366 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2895.77360769 Eh -78798.00588 eV Components: Nuclear Repulsion : 5244.02719358 Eh 142697.23452 eV Electronic Energy : -8139.80080127 Eh -221495.24040 eV One Electron Energy: -14383.13750644 Eh -391385.06918 eV Two Electron Energy: 6243.33670518 Eh 169889.82878 eV CPCM Dielectric : -0.12136027 Eh -3.30238 eV Virial components: Potential Energy : -5777.64244796 Eh -157217.64380 eV Kinetic Energy : 2881.86884027 Eh 78419.63792 eV Virial Ratio : 2.00482491 DFT components: N(Alpha) : 149.000016774975 electrons N(Beta) : 144.000034010856 electrons N(Total) : 293.000050785831 electrons E(X) : -240.313933368837 Eh E(C) : -12.097488715361 Eh E(XC) : -252.411422084198 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03600355 Charge-correction : 0.00224581 Eh 0.06111 eV Free-energy (cav+disp) : 0.00773360 Eh 0.21044 eV Corrected G(solv) : -2895.76362828 Eh -78797.73432 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2337e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6350e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2957e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9086e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (001_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (001_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (001_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.768244 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.018244 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.405915 -6949.9483 1 1.0000 -29.901249 -813.6544 2 1.0000 -25.804516 -702.1766 3 1.0000 -25.804143 -702.1664 4 1.0000 -25.793017 -701.8637 5 1.0000 -18.872338 -513.5424 6 1.0000 -14.249239 -387.7415 7 1.0000 -14.249039 -387.7361 8 1.0000 -14.245623 -387.6431 9 1.0000 -14.205844 -386.5607 10 1.0000 -14.183176 -385.9438 11 1.0000 -14.181040 -385.8857 12 1.0000 -14.180852 -385.8806 13 1.0000 -14.178587 -385.8190 14 1.0000 -10.138116 -275.8722 15 1.0000 -10.137964 -275.8680 16 1.0000 -10.136274 -275.8220 17 1.0000 -10.117384 -275.3080 18 1.0000 -10.103723 -274.9363 19 1.0000 -10.103608 -274.9331 20 1.0000 -10.103545 -274.9314 21 1.0000 -10.093540 -274.6592 22 1.0000 -10.093261 -274.6516 23 1.0000 -10.091425 -274.6016 24 1.0000 -10.086030 -274.4548 25 1.0000 -10.085869 -274.4504 26 1.0000 -10.085850 -274.4499 27 1.0000 -10.085804 -274.4487 28 1.0000 -10.084792 -274.4211 29 1.0000 -10.083310 -274.3808 30 1.0000 -10.081134 -274.3216 31 1.0000 -10.059467 -273.7320 32 1.0000 -10.059418 -273.7307 33 1.0000 -10.057522 -273.6791 34 1.0000 -10.053608 -273.5726 35 1.0000 -10.053545 -273.5709 36 1.0000 -10.053508 -273.5699 37 1.0000 -10.053439 -273.5680 38 1.0000 -10.051774 -273.5227 39 1.0000 -10.051119 -273.5049 40 1.0000 -10.051009 -273.5019 41 1.0000 -10.050533 -273.4889 42 1.0000 -10.049173 -273.4519 43 1.0000 -3.496164 -95.1355 44 1.0000 -2.295889 -62.4743 45 1.0000 -2.295110 -62.4531 46 1.0000 -2.274147 -61.8827 47 1.0000 -1.020637 -27.7729 48 1.0000 -1.019092 -27.7309 49 1.0000 -1.016817 -27.6690 50 1.0000 -0.943785 -25.6817 51 1.0000 -0.909582 -24.7510 52 1.0000 -0.891786 -24.2667 53 1.0000 -0.891092 -24.2478 54 1.0000 -0.888850 -24.1868 55 1.0000 -0.828896 -22.5554 56 1.0000 -0.826892 -22.5009 57 1.0000 -0.824437 -22.4341 58 1.0000 -0.818768 -22.2798 59 1.0000 -0.768139 -20.9021 60 1.0000 -0.763550 -20.7773 61 1.0000 -0.747757 -20.3475 62 1.0000 -0.736329 -20.0365 63 1.0000 -0.729803 -19.8589 64 1.0000 -0.728110 -19.8129 65 1.0000 -0.723113 -19.6769 66 1.0000 -0.706549 -19.2262 67 1.0000 -0.705557 -19.1992 68 1.0000 -0.704897 -19.1812 69 1.0000 -0.690681 -18.7944 70 1.0000 -0.690416 -18.7872 71 1.0000 -0.648750 -17.6534 72 1.0000 -0.609889 -16.5959 73 1.0000 -0.608744 -16.5648 74 1.0000 -0.603725 -16.4282 75 1.0000 -0.593064 -16.1381 76 1.0000 -0.591324 -16.0908 77 1.0000 -0.579277 -15.7629 78 1.0000 -0.566352 -15.4112 79 1.0000 -0.565372 -15.3845 80 1.0000 -0.562071 -15.2947 81 1.0000 -0.523809 -14.2536 82 1.0000 -0.515360 -14.0237 83 1.0000 -0.512703 -13.9514 84 1.0000 -0.511494 -13.9185 85 1.0000 -0.508742 -13.8436 86 1.0000 -0.503663 -13.7054 87 1.0000 -0.502355 -13.6698 88 1.0000 -0.499913 -13.6033 89 1.0000 -0.493483 -13.4284 90 1.0000 -0.478928 -13.0323 91 1.0000 -0.477718 -12.9994 92 1.0000 -0.473575 -12.8866 93 1.0000 -0.466659 -12.6984 94 1.0000 -0.453354 -12.3364 95 1.0000 -0.447312 -12.1720 96 1.0000 -0.443985 -12.0815 97 1.0000 -0.443834 -12.0773 98 1.0000 -0.439619 -11.9626 99 1.0000 -0.435427 -11.8486 100 1.0000 -0.434926 -11.8349 101 1.0000 -0.433481 -11.7956 102 1.0000 -0.428765 -11.6673 103 1.0000 -0.428655 -11.6643 104 1.0000 -0.426263 -11.5992 105 1.0000 -0.424212 -11.5434 106 1.0000 -0.417339 -11.3564 107 1.0000 -0.412406 -11.2221 108 1.0000 -0.410052 -11.1581 109 1.0000 -0.409187 -11.1345 110 1.0000 -0.408383 -11.1127 111 1.0000 -0.404847 -11.0165 112 1.0000 -0.399191 -10.8625 113 1.0000 -0.398483 -10.8433 114 1.0000 -0.393279 -10.7017 115 1.0000 -0.391235 -10.6460 116 1.0000 -0.385339 -10.4856 117 1.0000 -0.383611 -10.4386 118 1.0000 -0.372813 -10.1447 119 1.0000 -0.372644 -10.1402 120 1.0000 -0.360660 -9.8141 121 1.0000 -0.359423 -9.7804 122 1.0000 -0.356190 -9.6924 123 1.0000 -0.355942 -9.6857 124 1.0000 -0.354684 -9.6514 125 1.0000 -0.352527 -9.5927 126 1.0000 -0.341956 -9.3051 127 1.0000 -0.340821 -9.2742 128 1.0000 -0.340268 -9.2592 129 1.0000 -0.339883 -9.2487 130 1.0000 -0.334375 -9.0988 131 1.0000 -0.333485 -9.0746 132 1.0000 -0.331878 -9.0309 133 1.0000 -0.329300 -8.9607 134 1.0000 -0.314670 -8.5626 135 1.0000 -0.306026 -8.3274 136 1.0000 -0.303169 -8.2497 137 1.0000 -0.299696 -8.1551 138 1.0000 -0.260457 -7.0874 139 1.0000 -0.242770 -6.6061 140 1.0000 -0.238234 -6.4827 141 1.0000 -0.237937 -6.4746 142 1.0000 -0.236550 -6.4368 143 1.0000 -0.234104 -6.3703 144 1.0000 -0.233994 -6.3673 145 1.0000 -0.230033 -6.2595 146 1.0000 -0.212411 -5.7800 147 1.0000 -0.208379 -5.6703 148 1.0000 -0.186710 -5.0806 149 0.0000 -0.055905 -1.5213 150 0.0000 -0.049207 -1.3390 151 0.0000 -0.044219 -1.2033 152 0.0000 -0.013464 -0.3664 153 0.0000 -0.013045 -0.3550 154 0.0000 -0.009242 -0.2515 155 0.0000 -0.006850 -0.1864 156 0.0000 -0.006446 -0.1754 157 0.0000 0.000565 0.0154 158 0.0000 0.009256 0.2519 159 0.0000 0.019790 0.5385 160 0.0000 0.022510 0.6125 161 0.0000 0.045015 1.2249 162 0.0000 0.050175 1.3653 163 0.0000 0.052823 1.4374 164 0.0000 0.055586 1.5126 165 0.0000 0.062531 1.7015 166 0.0000 0.064096 1.7441 167 0.0000 0.066639 1.8133 168 0.0000 0.071761 1.9527 169 0.0000 0.075545 2.0557 170 0.0000 0.081774 2.2252 171 0.0000 0.091851 2.4994 172 0.0000 0.093730 2.5505 173 0.0000 0.096567 2.6277 174 0.0000 0.105451 2.8695 175 0.0000 0.109068 2.9679 176 0.0000 0.112315 3.0562 177 0.0000 0.115463 3.1419 178 0.0000 0.118528 3.2253 179 0.0000 0.120875 3.2892 180 0.0000 0.122176 3.3246 181 0.0000 0.122383 3.3302 182 0.0000 0.125101 3.4042 183 0.0000 0.127228 3.4620 184 0.0000 0.128120 3.4863 185 0.0000 0.134456 3.6587 186 0.0000 0.136163 3.7052 187 0.0000 0.138341 3.7644 188 0.0000 0.139492 3.7958 189 0.0000 0.140420 3.8210 190 0.0000 0.143170 3.8958 191 0.0000 0.146567 3.9883 192 0.0000 0.147796 4.0217 193 0.0000 0.151393 4.1196 194 0.0000 0.153659 4.1813 195 0.0000 0.160558 4.3690 196 0.0000 0.161350 4.3905 197 0.0000 0.162517 4.4223 198 0.0000 0.169057 4.6003 199 0.0000 0.171862 4.6766 200 0.0000 0.177458 4.8289 201 0.0000 0.178565 4.8590 202 0.0000 0.191539 5.2120 203 0.0000 0.195747 5.3266 204 0.0000 0.196743 5.3537 205 0.0000 0.205116 5.5815 206 0.0000 0.213066 5.7978 207 0.0000 0.217326 5.9137 208 0.0000 0.225107 6.1255 209 0.0000 0.227749 6.1974 210 0.0000 0.229908 6.2561 211 0.0000 0.233013 6.3406 212 0.0000 0.238105 6.4792 213 0.0000 0.243290 6.6203 214 0.0000 0.246147 6.6980 215 0.0000 0.247377 6.7315 216 0.0000 0.258438 7.0325 217 0.0000 0.261285 7.1099 218 0.0000 0.262217 7.1353 219 0.0000 0.268032 7.2935 220 0.0000 0.275945 7.5088 221 0.0000 0.276781 7.5316 222 0.0000 0.281005 7.6465 223 0.0000 0.292182 7.9507 224 0.0000 0.298831 8.1316 225 0.0000 0.300647 8.1810 226 0.0000 0.303330 8.2540 227 0.0000 0.309195 8.4136 228 0.0000 0.312292 8.4979 229 0.0000 0.316720 8.6184 230 0.0000 0.317909 8.6507 231 0.0000 0.328617 8.9421 232 0.0000 0.333517 9.0754 233 0.0000 0.335693 9.1347 234 0.0000 0.352178 9.5833 235 0.0000 0.355926 9.6852 236 0.0000 0.357805 9.7364 237 0.0000 0.362916 9.8754 238 0.0000 0.365552 9.9472 239 0.0000 0.374516 10.1911 240 0.0000 0.377407 10.2698 241 0.0000 0.380553 10.3554 242 0.0000 0.381414 10.3788 243 0.0000 0.385789 10.4979 244 0.0000 0.388167 10.5626 245 0.0000 0.390503 10.6261 246 0.0000 0.396392 10.7864 247 0.0000 0.398822 10.8525 248 0.0000 0.403381 10.9766 249 0.0000 0.406452 11.0601 250 0.0000 0.409340 11.1387 251 0.0000 0.417937 11.3726 252 0.0000 0.422828 11.5057 253 0.0000 0.428491 11.6598 254 0.0000 0.433823 11.8049 255 0.0000 0.441553 12.0153 256 0.0000 0.444765 12.1027 257 0.0000 0.449176 12.2227 258 0.0000 0.450502 12.2588 259 0.0000 0.452514 12.3135 260 0.0000 0.455722 12.4008 261 0.0000 0.456955 12.4344 262 0.0000 0.458470 12.4756 263 0.0000 0.459211 12.4958 264 0.0000 0.464775 12.6472 265 0.0000 0.466034 12.6814 266 0.0000 0.469523 12.7764 267 0.0000 0.473398 12.8818 268 0.0000 0.474486 12.9114 269 0.0000 0.477450 12.9921 270 0.0000 0.485101 13.2003 271 0.0000 0.490330 13.3426 272 0.0000 0.494328 13.4514 273 0.0000 0.500244 13.6123 274 0.0000 0.503306 13.6956 275 0.0000 0.506523 13.7832 276 0.0000 0.513186 13.9645 277 0.0000 0.513847 13.9825 278 0.0000 0.517968 14.0946 279 0.0000 0.525865 14.3095 280 0.0000 0.526285 14.3209 281 0.0000 0.529504 14.4085 282 0.0000 0.534414 14.5421 283 0.0000 0.537127 14.6160 284 0.0000 0.542549 14.7635 285 0.0000 0.543553 14.7908 286 0.0000 0.548680 14.9303 287 0.0000 0.557857 15.1801 288 0.0000 0.560186 15.2434 289 0.0000 0.564255 15.3542 290 0.0000 0.566675 15.4200 291 0.0000 0.571842 15.5606 292 0.0000 0.576537 15.6884 293 0.0000 0.582490 15.8503 294 0.0000 0.584876 15.9153 295 0.0000 0.589099 16.0302 296 0.0000 0.593953 16.1623 297 0.0000 0.598607 16.2889 298 0.0000 0.601798 16.3758 299 0.0000 0.604330 16.4446 300 0.0000 0.609223 16.5778 301 0.0000 0.611416 16.6375 302 0.0000 0.617020 16.7900 303 0.0000 0.618722 16.8363 304 0.0000 0.619819 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0.0000 0.873834 23.7782 377 0.0000 0.879270 23.9262 378 0.0000 0.895891 24.3784 379 0.0000 0.903666 24.5900 380 0.0000 0.909404 24.7461 381 0.0000 0.912740 24.8369 382 0.0000 0.917776 24.9740 383 0.0000 0.935283 25.4503 384 0.0000 0.942685 25.6518 385 0.0000 0.954346 25.9691 386 0.0000 0.964515 26.2458 387 0.0000 0.966511 26.3001 388 0.0000 0.969780 26.3890 389 0.0000 0.978889 26.6369 390 0.0000 0.984227 26.7822 391 0.0000 0.988412 26.8961 392 0.0000 1.001660 27.2566 393 0.0000 1.004175 27.3250 394 0.0000 1.016067 27.6486 395 0.0000 1.017721 27.6936 396 0.0000 1.024950 27.8903 397 0.0000 1.029279 28.0081 398 0.0000 1.041412 28.3383 399 0.0000 1.044122 28.4120 400 0.0000 1.054231 28.6871 401 0.0000 1.070840 29.1390 402 0.0000 1.075620 29.2691 403 0.0000 1.081270 29.4228 404 0.0000 1.085768 29.5453 405 0.0000 1.090944 29.6861 406 0.0000 1.095829 29.8190 407 0.0000 1.105693 30.0874 408 0.0000 1.118161 30.4267 409 0.0000 1.120693 30.4956 410 0.0000 1.128366 30.7044 411 0.0000 1.143219 31.1086 412 0.0000 1.145177 31.1618 413 0.0000 1.148653 31.2564 414 0.0000 1.153975 31.4012 415 0.0000 1.163677 31.6653 416 0.0000 1.179186 32.0873 417 0.0000 1.182560 32.1791 418 0.0000 1.192814 32.4581 419 0.0000 1.199055 32.6279 420 0.0000 1.204287 32.7703 421 0.0000 1.210969 32.9522 422 0.0000 1.218803 33.1653 423 0.0000 1.225268 33.3412 424 0.0000 1.232682 33.5430 425 0.0000 1.235355 33.6157 426 0.0000 1.238821 33.7100 427 0.0000 1.240419 33.7535 428 0.0000 1.270733 34.5784 429 0.0000 1.286469 35.0066 430 0.0000 1.297792 35.3147 431 0.0000 1.311519 35.6882 432 0.0000 1.314219 35.7617 433 0.0000 1.326452 36.0946 434 0.0000 1.333504 36.2865 435 0.0000 1.338756 36.4294 436 0.0000 1.341322 36.4992 437 0.0000 1.344561 36.5874 438 0.0000 1.353389 36.8276 439 0.0000 1.354787 36.8656 440 0.0000 1.370484 37.2928 441 0.0000 1.383662 37.6513 442 0.0000 1.393581 37.9213 443 0.0000 1.406168 38.2638 444 0.0000 1.408797 38.3353 445 0.0000 1.409479 38.3539 446 0.0000 1.419740 38.6331 447 0.0000 1.420964 38.6664 448 0.0000 1.427512 38.8446 449 0.0000 1.434176 39.0259 450 0.0000 1.434859 39.0445 451 0.0000 1.436465 39.0882 452 0.0000 1.438457 39.1424 453 0.0000 1.448260 39.4092 454 0.0000 1.450568 39.4720 455 0.0000 1.453636 39.5554 456 0.0000 1.460738 39.7487 457 0.0000 1.463727 39.8300 458 0.0000 1.484406 40.3928 459 0.0000 1.503276 40.9062 460 0.0000 1.509240 41.0685 461 0.0000 1.514186 41.2031 462 0.0000 1.542506 41.9737 463 0.0000 1.557087 42.3705 464 0.0000 1.558605 42.4118 465 0.0000 1.576882 42.9091 466 0.0000 1.587903 43.2090 467 0.0000 1.599229 43.5172 468 0.0000 1.600469 43.5510 469 0.0000 1.612329 43.8737 470 0.0000 1.627014 44.2733 471 0.0000 1.636845 44.5408 472 0.0000 1.654816 45.0298 473 0.0000 1.660961 45.1970 474 0.0000 1.670190 45.4482 475 0.0000 1.678680 45.6792 476 0.0000 1.689387 45.9706 477 0.0000 1.703630 46.3581 478 0.0000 1.707832 46.4725 479 0.0000 1.712042 46.5870 480 0.0000 1.717744 46.7422 481 0.0000 1.718968 46.7755 482 0.0000 1.731843 47.1258 483 0.0000 1.732404 47.1411 484 0.0000 1.737361 47.2760 485 0.0000 1.745670 47.5021 486 0.0000 1.758597 47.8539 487 0.0000 1.761239 47.9257 488 0.0000 1.763256 47.9806 489 0.0000 1.772613 48.2353 490 0.0000 1.782578 48.5064 491 0.0000 1.786590 48.6156 492 0.0000 1.798611 48.9427 493 0.0000 1.799558 48.9685 494 0.0000 1.809036 49.2264 495 0.0000 1.809589 49.2414 496 0.0000 1.818884 49.4943 497 0.0000 1.828645 49.7600 498 0.0000 1.829456 49.7820 499 0.0000 1.843323 50.1594 500 0.0000 1.846179 50.2371 501 0.0000 1.847534 50.2739 502 0.0000 1.850039 50.3421 503 0.0000 1.855795 50.4988 504 0.0000 1.873427 50.9785 505 0.0000 1.879482 51.1433 506 0.0000 1.881174 51.1893 507 0.0000 1.884091 51.2687 508 0.0000 1.887379 51.3582 509 0.0000 1.908350 51.9289 510 0.0000 1.914969 52.1090 511 0.0000 1.922460 52.3128 512 0.0000 1.924817 52.3769 513 0.0000 1.943203 52.8772 514 0.0000 1.948332 53.0168 515 0.0000 1.954784 53.1924 516 0.0000 1.968179 53.5569 517 0.0000 1.972553 53.6759 518 0.0000 1.976255 53.7766 519 0.0000 1.982447 53.9451 520 0.0000 1.989228 54.1296 521 0.0000 1.999364 54.4055 522 0.0000 2.002299 54.4853 523 0.0000 2.004444 54.5437 524 0.0000 2.011968 54.7484 525 0.0000 2.019176 54.9446 526 0.0000 2.037219 55.4355 527 0.0000 2.040482 55.5243 528 0.0000 2.041816 55.5606 529 0.0000 2.050778 55.8045 530 0.0000 2.052449 55.8500 531 0.0000 2.058673 56.0193 532 0.0000 2.059674 56.0466 533 0.0000 2.062572 56.1254 534 0.0000 2.065854 56.2147 535 0.0000 2.069936 56.3258 536 0.0000 2.074402 56.4473 537 0.0000 2.077772 56.5391 538 0.0000 2.080684 56.6183 539 0.0000 2.085654 56.7535 540 0.0000 2.094292 56.9886 541 0.0000 2.096365 57.0450 542 0.0000 2.098016 57.0899 543 0.0000 2.105737 57.3000 544 0.0000 2.111218 57.4492 545 0.0000 2.127655 57.8964 546 0.0000 2.137105 58.1536 547 0.0000 2.143595 58.3302 548 0.0000 2.149822 58.4996 549 0.0000 2.151811 58.5538 550 0.0000 2.165383 58.9231 551 0.0000 2.175994 59.2118 552 0.0000 2.177405 59.2502 553 0.0000 2.184954 59.4556 554 0.0000 2.186960 59.5102 555 0.0000 2.189847 59.5888 556 0.0000 2.194521 59.7159 557 0.0000 2.202152 59.9236 558 0.0000 2.212003 60.1917 559 0.0000 2.217066 60.3294 560 0.0000 2.221472 60.4493 561 0.0000 2.226717 60.5921 562 0.0000 2.227873 60.6235 563 0.0000 2.231550 60.7236 564 0.0000 2.235401 60.8284 565 0.0000 2.237472 60.8847 566 0.0000 2.242362 61.0178 567 0.0000 2.258286 61.4511 568 0.0000 2.276753 61.9536 569 0.0000 2.299841 62.5818 570 0.0000 2.304972 62.7215 571 0.0000 2.327497 63.3344 572 0.0000 2.334160 63.5157 573 0.0000 2.354852 64.0788 574 0.0000 2.358918 64.1894 575 0.0000 2.387354 64.9632 576 0.0000 2.401792 65.3561 577 0.0000 2.409946 65.5780 578 0.0000 2.415800 65.7373 579 0.0000 2.423000 65.9332 580 0.0000 2.426754 66.0353 581 0.0000 2.429209 66.1021 582 0.0000 2.435662 66.2777 583 0.0000 2.447181 66.5912 584 0.0000 2.448127 66.6169 585 0.0000 2.450594 66.6841 586 0.0000 2.452996 66.7494 587 0.0000 2.462147 66.9984 588 0.0000 2.478454 67.4422 589 0.0000 2.482229 67.5449 590 0.0000 2.485522 67.6345 591 0.0000 2.492685 67.8294 592 0.0000 2.499249 68.0080 593 0.0000 2.506145 68.1957 594 0.0000 2.526845 68.7589 595 0.0000 2.529962 68.8438 596 0.0000 2.539160 69.0941 597 0.0000 2.564020 69.7705 598 0.0000 2.573774 70.0360 599 0.0000 2.577458 70.1362 600 0.0000 2.588887 70.4472 601 0.0000 2.593387 70.5697 602 0.0000 2.602394 70.8148 603 0.0000 2.614287 71.1384 604 0.0000 2.614945 71.1563 605 0.0000 2.616613 71.2016 606 0.0000 2.625422 71.4414 607 0.0000 2.629077 71.5408 608 0.0000 2.634774 71.6959 609 0.0000 2.639646 71.8284 610 0.0000 2.640567 71.8535 611 0.0000 2.641909 71.8900 612 0.0000 2.661542 72.4242 613 0.0000 2.670350 72.6639 614 0.0000 2.677010 72.8452 615 0.0000 2.679013 72.8997 616 0.0000 2.681619 72.9706 617 0.0000 2.682511 72.9948 618 0.0000 2.683960 73.0343 619 0.0000 2.691054 73.2273 620 0.0000 2.698082 73.4185 621 0.0000 2.712914 73.8221 622 0.0000 2.756262 75.0017 623 0.0000 2.757652 75.0395 624 0.0000 2.767330 75.3029 625 0.0000 2.786435 75.8228 626 0.0000 2.800498 76.2054 627 0.0000 2.804809 76.3227 628 0.0000 2.822293 76.7985 629 0.0000 2.850636 77.5698 630 0.0000 2.856300 77.7239 631 0.0000 2.872282 78.1588 632 0.0000 2.889418 78.6251 633 0.0000 2.893763 78.7433 634 0.0000 2.961162 80.5773 635 0.0000 2.965857 80.7051 636 0.0000 2.982296 81.1524 637 0.0000 2.989253 81.3417 638 0.0000 2.991342 81.3986 639 0.0000 3.059025 83.2403 640 0.0000 3.066191 83.4353 641 0.0000 3.078373 83.7668 642 0.0000 3.106487 84.5318 643 0.0000 3.112581 84.6976 644 0.0000 3.130301 85.1798 645 0.0000 3.140473 85.4566 646 0.0000 3.173671 86.3600 647 0.0000 3.215663 87.5026 648 0.0000 3.219636 87.6107 649 0.0000 3.246596 88.3444 650 0.0000 3.266637 88.8897 651 0.0000 3.291868 89.5763 652 0.0000 3.292896 89.6043 653 0.0000 3.314961 90.2047 654 0.0000 3.424938 93.1973 655 0.0000 3.433028 93.4175 656 0.0000 3.435338 93.4803 657 0.0000 3.448402 93.8358 658 0.0000 3.522923 95.8636 659 0.0000 3.655962 99.4838 660 0.0000 3.740219 101.7765 661 0.0000 3.773233 102.6749 662 0.0000 3.836758 104.4035 663 0.0000 3.837661 104.4281 664 0.0000 3.878459 105.5382 665 0.0000 3.897623 106.0597 666 0.0000 3.920261 106.6757 667 0.0000 3.940151 107.2170 668 0.0000 3.982494 108.3692 669 0.0000 4.000052 108.8469 670 0.0000 4.039739 109.9269 671 0.0000 4.111742 111.8862 672 0.0000 4.143353 112.7464 673 0.0000 4.153370 113.0190 674 0.0000 4.159766 113.1930 675 0.0000 4.197423 114.2177 676 0.0000 4.201928 114.3403 677 0.0000 4.204943 114.4223 678 0.0000 4.218406 114.7887 679 0.0000 4.225130 114.9716 680 0.0000 4.245056 115.5138 681 0.0000 4.259614 115.9100 682 0.0000 4.265309 116.0650 683 0.0000 4.292092 116.7938 684 0.0000 4.298147 116.9585 685 0.0000 4.374120 119.0258 686 0.0000 4.388544 119.4183 687 0.0000 4.398396 119.6864 688 0.0000 4.404996 119.8660 689 0.0000 4.465053 121.5003 690 0.0000 4.519657 122.9861 691 0.0000 4.544011 123.6488 692 0.0000 4.574889 124.4891 693 0.0000 4.599200 125.1506 694 0.0000 4.621390 125.7544 695 0.0000 4.624434 125.8373 696 0.0000 4.635199 126.1302 697 0.0000 4.648386 126.4890 698 0.0000 4.655687 126.6877 699 0.0000 4.674641 127.2035 700 0.0000 4.687029 127.5406 701 0.0000 4.695718 127.7770 702 0.0000 4.706567 128.0722 703 0.0000 4.711866 128.2164 704 0.0000 4.718874 128.4071 705 0.0000 4.741944 129.0348 706 0.0000 4.762505 129.5944 707 0.0000 4.784693 130.1981 708 0.0000 4.826469 131.3349 709 0.0000 4.879326 132.7732 710 0.0000 4.986942 135.7016 711 0.0000 5.010192 136.3343 712 0.0000 5.031048 136.9018 713 0.0000 5.055853 137.5768 714 0.0000 5.074215 138.0764 715 0.0000 5.110302 139.0584 716 0.0000 5.136393 139.7684 717 0.0000 5.140024 139.8672 718 0.0000 5.147899 140.0815 719 0.0000 5.164293 140.5276 720 0.0000 5.172273 140.7447 721 0.0000 5.174319 140.8004 722 0.0000 5.213862 141.8764 723 0.0000 5.217925 141.9870 724 0.0000 5.230123 142.3189 725 0.0000 5.260081 143.1341 726 0.0000 5.284743 143.8052 727 0.0000 5.293546 144.0447 728 0.0000 5.300212 144.2261 729 0.0000 5.508357 149.8900 730 0.0000 5.593189 152.1984 731 0.0000 6.248345 170.0261 732 0.0000 6.410120 174.4282 733 0.0000 6.463929 175.8925 734 0.0000 6.478052 176.2768 735 0.0000 6.883746 187.3162 736 0.0000 8.343334 227.0336 737 0.0000 8.355899 227.3756 738 0.0000 8.358881 227.4567 739 0.0000 8.364332 227.6050 740 0.0000 8.375394 227.9060 741 0.0000 8.383951 228.1389 742 0.0000 8.430130 229.3955 743 0.0000 8.434713 229.5202 744 0.0000 8.538030 232.3316 745 0.0000 9.044049 246.1011 746 0.0000 9.123290 248.2573 747 0.0000 9.136075 248.6052 748 0.0000 9.218915 250.8594 749 0.0000 9.258527 251.9373 750 0.0000 9.276136 252.4165 751 0.0000 9.590326 260.9660 752 0.0000 31.836794 866.3232 753 0.0000 31.932793 868.9355 754 0.0000 31.996273 870.6628 755 0.0000 32.034716 871.7089 756 0.0000 32.120525 874.0439 757 0.0000 43.725968 1189.8441 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.403969 -6949.8953 1 1.0000 -29.812390 -811.2364 2 1.0000 -25.732140 -700.2071 3 1.0000 -25.731882 -700.2001 4 1.0000 -25.726315 -700.0486 5 1.0000 -18.852571 -513.0045 6 1.0000 -14.249117 -387.7382 7 1.0000 -14.248915 -387.7327 8 1.0000 -14.245485 -387.6393 9 1.0000 -14.205086 -386.5400 10 1.0000 -14.181813 -385.9068 11 1.0000 -14.179268 -385.8375 12 1.0000 -14.179088 -385.8326 13 1.0000 -14.176613 -385.7653 14 1.0000 -10.138003 -275.8691 15 1.0000 -10.137854 -275.8650 16 1.0000 -10.136171 -275.8192 17 1.0000 -10.117179 -275.3024 18 1.0000 -10.103735 -274.9366 19 1.0000 -10.103622 -274.9335 20 1.0000 -10.103560 -274.9318 21 1.0000 -10.093470 -274.6573 22 1.0000 -10.093191 -274.6497 23 1.0000 -10.091353 -274.5997 24 1.0000 -10.086014 -274.4544 25 1.0000 -10.085853 -274.4500 26 1.0000 -10.085823 -274.4492 27 1.0000 -10.085775 -274.4479 28 1.0000 -10.084775 -274.4207 29 1.0000 -10.083276 -274.3799 30 1.0000 -10.081103 -274.3208 31 1.0000 -10.059460 -273.7318 32 1.0000 -10.059410 -273.7305 33 1.0000 -10.057514 -273.6789 34 1.0000 -10.053596 -273.5722 35 1.0000 -10.053536 -273.5706 36 1.0000 -10.053497 -273.5696 37 1.0000 -10.053434 -273.5678 38 1.0000 -10.051770 -273.5226 39 1.0000 -10.051121 -273.5049 40 1.0000 -10.051010 -273.5019 41 1.0000 -10.050504 -273.4881 42 1.0000 -10.049171 -273.4518 43 1.0000 -3.301366 -89.8347 44 1.0000 -2.089950 -56.8704 45 1.0000 -2.088699 -56.8364 46 1.0000 -2.084293 -56.7165 47 1.0000 -1.019583 -27.7443 48 1.0000 -1.018068 -27.7030 49 1.0000 -1.015741 -27.6397 50 1.0000 -0.942765 -25.6539 51 1.0000 -0.907946 -24.7065 52 1.0000 -0.890156 -24.2224 53 1.0000 -0.889380 -24.2013 54 1.0000 -0.887074 -24.1385 55 1.0000 -0.828691 -22.5498 56 1.0000 -0.826674 -22.4950 57 1.0000 -0.824170 -22.4268 58 1.0000 -0.767910 -20.8959 59 1.0000 -0.764099 -20.7922 60 1.0000 -0.763324 -20.7711 61 1.0000 -0.747521 -20.3411 62 1.0000 -0.736017 -20.0280 63 1.0000 -0.729649 -19.8548 64 1.0000 -0.727926 -19.8079 65 1.0000 -0.722770 -19.6676 66 1.0000 -0.705824 -19.2064 67 1.0000 -0.704777 -19.1780 68 1.0000 -0.704101 -19.1596 69 1.0000 -0.690409 -18.7870 70 1.0000 -0.690159 -18.7802 71 1.0000 -0.648470 -17.6458 72 1.0000 -0.609586 -16.5877 73 1.0000 -0.608323 -16.5533 74 1.0000 -0.602852 -16.4044 75 1.0000 -0.592307 -16.1175 76 1.0000 -0.590683 -16.0733 77 1.0000 -0.578938 -15.7537 78 1.0000 -0.565398 -15.3852 79 1.0000 -0.564653 -15.3650 80 1.0000 -0.560847 -15.2614 81 1.0000 -0.522864 -14.2278 82 1.0000 -0.514761 -14.0074 83 1.0000 -0.511458 -13.9175 84 1.0000 -0.510701 -13.8969 85 1.0000 -0.507981 -13.8229 86 1.0000 -0.503025 -13.6880 87 1.0000 -0.501835 -13.6556 88 1.0000 -0.498593 -13.5674 89 1.0000 -0.493165 -13.4197 90 1.0000 -0.478409 -13.0182 91 1.0000 -0.477140 -12.9836 92 1.0000 -0.472842 -12.8667 93 1.0000 -0.466089 -12.6829 94 1.0000 -0.453232 -12.3331 95 1.0000 -0.446954 -12.1622 96 1.0000 -0.443505 -12.0684 97 1.0000 -0.443414 -12.0659 98 1.0000 -0.436230 -11.8704 99 1.0000 -0.434912 -11.8346 100 1.0000 -0.432849 -11.7784 101 1.0000 -0.428609 -11.6630 102 1.0000 -0.428526 -11.6608 103 1.0000 -0.427730 -11.6391 104 1.0000 -0.425506 -11.5786 105 1.0000 -0.420311 -11.4372 106 1.0000 -0.416365 -11.3299 107 1.0000 -0.411063 -11.1856 108 1.0000 -0.409071 -11.1314 109 1.0000 -0.408100 -11.1050 110 1.0000 -0.406662 -11.0658 111 1.0000 -0.398097 -10.8328 112 1.0000 -0.397128 -10.8064 113 1.0000 -0.394489 -10.7346 114 1.0000 -0.390797 -10.6341 115 1.0000 -0.388473 -10.5709 116 1.0000 -0.384736 -10.4692 117 1.0000 -0.365996 -9.9593 118 1.0000 -0.359068 -9.7707 119 1.0000 -0.356485 -9.7005 120 1.0000 -0.355792 -9.6816 121 1.0000 -0.354761 -9.6535 122 1.0000 -0.354348 -9.6423 123 1.0000 -0.346505 -9.4289 124 1.0000 -0.345214 -9.3938 125 1.0000 -0.339437 -9.2366 126 1.0000 -0.338851 -9.2206 127 1.0000 -0.332088 -9.0366 128 1.0000 -0.329624 -8.9695 129 1.0000 -0.318753 -8.6737 130 1.0000 -0.316330 -8.6078 131 1.0000 -0.308802 -8.4029 132 1.0000 -0.303655 -8.2629 133 1.0000 -0.299999 -8.1634 134 1.0000 -0.270271 -7.3544 135 1.0000 -0.247680 -6.7397 136 1.0000 -0.239279 -6.5111 137 1.0000 -0.237546 -6.4640 138 1.0000 -0.237351 -6.4586 139 1.0000 -0.234324 -6.3763 140 1.0000 -0.233846 -6.3633 141 1.0000 -0.229060 -6.2330 142 1.0000 -0.222766 -6.0618 143 1.0000 -0.221838 -6.0365 144 0.0000 -0.094747 -2.5782 145 0.0000 -0.057165 -1.5555 146 0.0000 -0.055897 -1.5210 147 0.0000 -0.047741 -1.2991 148 0.0000 -0.047042 -1.2801 149 0.0000 -0.044468 -1.2100 150 0.0000 -0.042794 -1.1645 151 0.0000 -0.030888 -0.8405 152 0.0000 -0.013082 -0.3560 153 0.0000 -0.012017 -0.3270 154 0.0000 -0.008795 -0.2393 155 0.0000 -0.001417 -0.0386 156 0.0000 0.001896 0.0516 157 0.0000 0.005081 0.1383 158 0.0000 0.016247 0.4421 159 0.0000 0.021434 0.5832 160 0.0000 0.023121 0.6291 161 0.0000 0.045340 1.2338 162 0.0000 0.050248 1.3673 163 0.0000 0.053352 1.4518 164 0.0000 0.056093 1.5264 165 0.0000 0.063303 1.7226 166 0.0000 0.064423 1.7530 167 0.0000 0.066840 1.8188 168 0.0000 0.072186 1.9643 169 0.0000 0.075849 2.0640 170 0.0000 0.082200 2.2368 171 0.0000 0.092151 2.5076 172 0.0000 0.094088 2.5603 173 0.0000 0.097079 2.6417 174 0.0000 0.105977 2.8838 175 0.0000 0.109626 2.9831 176 0.0000 0.112837 3.0705 177 0.0000 0.116188 3.1616 178 0.0000 0.118811 3.2330 179 0.0000 0.121185 3.2976 180 0.0000 0.122404 3.3308 181 0.0000 0.122872 3.3435 182 0.0000 0.125752 3.4219 183 0.0000 0.128252 3.4899 184 0.0000 0.129081 3.5125 185 0.0000 0.135885 3.6976 186 0.0000 0.137742 3.7482 187 0.0000 0.139408 3.7935 188 0.0000 0.140950 3.8354 189 0.0000 0.141601 3.8532 190 0.0000 0.143715 3.9107 191 0.0000 0.146994 3.9999 192 0.0000 0.148893 4.0516 193 0.0000 0.152045 4.1373 194 0.0000 0.156062 4.2467 195 0.0000 0.162411 4.4194 196 0.0000 0.163005 4.4356 197 0.0000 0.165607 4.5064 198 0.0000 0.170670 4.6442 199 0.0000 0.177662 4.8344 200 0.0000 0.179142 4.8747 201 0.0000 0.180112 4.9011 202 0.0000 0.193020 5.2523 203 0.0000 0.199209 5.4208 204 0.0000 0.201305 5.4778 205 0.0000 0.211343 5.7509 206 0.0000 0.218696 5.9510 207 0.0000 0.219799 5.9810 208 0.0000 0.226772 6.1708 209 0.0000 0.229280 6.2390 210 0.0000 0.232403 6.3240 211 0.0000 0.236510 6.4358 212 0.0000 0.239695 6.5224 213 0.0000 0.244844 6.6626 214 0.0000 0.248075 6.7505 215 0.0000 0.250479 6.8159 216 0.0000 0.259227 7.0539 217 0.0000 0.262490 7.1427 218 0.0000 0.263838 7.1794 219 0.0000 0.271331 7.3833 220 0.0000 0.276954 7.5363 221 0.0000 0.278471 7.5776 222 0.0000 0.282169 7.6782 223 0.0000 0.293335 7.9820 224 0.0000 0.300938 8.1889 225 0.0000 0.303955 8.2710 226 0.0000 0.305333 8.3085 227 0.0000 0.310284 8.4433 228 0.0000 0.317366 8.6360 229 0.0000 0.318306 8.6615 230 0.0000 0.319922 8.7055 231 0.0000 0.330849 9.0028 232 0.0000 0.335054 9.1173 233 0.0000 0.337330 9.1792 234 0.0000 0.353942 9.6313 235 0.0000 0.358670 9.7599 236 0.0000 0.359112 9.7719 237 0.0000 0.365326 9.9410 238 0.0000 0.367464 9.9992 239 0.0000 0.375749 10.2246 240 0.0000 0.378693 10.3048 241 0.0000 0.382276 10.4023 242 0.0000 0.382862 10.4182 243 0.0000 0.386537 10.5182 244 0.0000 0.389314 10.5938 245 0.0000 0.395519 10.7626 246 0.0000 0.400596 10.9008 247 0.0000 0.401930 10.9371 248 0.0000 0.406585 11.0638 249 0.0000 0.407854 11.0983 250 0.0000 0.413122 11.2416 251 0.0000 0.420135 11.4324 252 0.0000 0.424973 11.5641 253 0.0000 0.430207 11.7065 254 0.0000 0.435366 11.8469 255 0.0000 0.442955 12.0534 256 0.0000 0.449080 12.2201 257 0.0000 0.450650 12.2628 258 0.0000 0.452492 12.3129 259 0.0000 0.453515 12.3408 260 0.0000 0.457242 12.4422 261 0.0000 0.458229 12.4691 262 0.0000 0.459185 12.4951 263 0.0000 0.460837 12.5400 264 0.0000 0.466187 12.6856 265 0.0000 0.467555 12.7228 266 0.0000 0.472087 12.8461 267 0.0000 0.475213 12.9312 268 0.0000 0.476357 12.9623 269 0.0000 0.478695 13.0259 270 0.0000 0.487750 13.2723 271 0.0000 0.492473 13.4009 272 0.0000 0.495244 13.4763 273 0.0000 0.501181 13.6378 274 0.0000 0.505413 13.7530 275 0.0000 0.508271 13.8308 276 0.0000 0.514223 13.9927 277 0.0000 0.515700 14.0329 278 0.0000 0.520100 14.1526 279 0.0000 0.526965 14.3394 280 0.0000 0.527486 14.3536 281 0.0000 0.530305 14.4303 282 0.0000 0.535869 14.5817 283 0.0000 0.538619 14.6566 284 0.0000 0.543801 14.7976 285 0.0000 0.544567 14.8184 286 0.0000 0.550804 14.9881 287 0.0000 0.560946 15.2641 288 0.0000 0.561519 15.2797 289 0.0000 0.565659 15.3924 290 0.0000 0.568866 15.4796 291 0.0000 0.572485 15.5781 292 0.0000 0.578655 15.7460 293 0.0000 0.584212 15.8972 294 0.0000 0.586425 15.9574 295 0.0000 0.591842 16.1048 296 0.0000 0.597103 16.2480 297 0.0000 0.600670 16.3451 298 0.0000 0.604155 16.4399 299 0.0000 0.605524 16.4771 300 0.0000 0.610123 16.6023 301 0.0000 0.612496 16.6669 302 0.0000 0.618033 16.8175 303 0.0000 0.620427 16.8827 304 0.0000 0.622925 16.9506 305 0.0000 0.625817 17.0294 306 0.0000 0.628684 17.1074 307 0.0000 0.630554 17.1582 308 0.0000 0.632896 17.2220 309 0.0000 0.636408 17.3175 310 0.0000 0.638040 17.3619 311 0.0000 0.639906 17.4127 312 0.0000 0.641840 17.4654 313 0.0000 0.645026 17.5521 314 0.0000 0.645353 17.5609 315 0.0000 0.647755 17.6263 316 0.0000 0.648923 17.6581 317 0.0000 0.653210 17.7747 318 0.0000 0.654576 17.8119 319 0.0000 0.658113 17.9082 320 0.0000 0.659973 17.9588 321 0.0000 0.662296 18.0220 322 0.0000 0.665774 18.1166 323 0.0000 0.667420 18.1614 324 0.0000 0.669251 18.2113 325 0.0000 0.672314 18.2946 326 0.0000 0.675523 18.3819 327 0.0000 0.679270 18.4839 328 0.0000 0.680485 18.5169 329 0.0000 0.681995 18.5580 330 0.0000 0.684679 18.6311 331 0.0000 0.686362 18.6769 332 0.0000 0.690891 18.8001 333 0.0000 0.693251 18.8643 334 0.0000 0.698948 19.0193 335 0.0000 0.699744 19.0410 336 0.0000 0.702128 19.1059 337 0.0000 0.704080 19.1590 338 0.0000 0.707380 19.2488 339 0.0000 0.710426 19.3317 340 0.0000 0.712633 19.3917 341 0.0000 0.715710 19.4754 342 0.0000 0.718140 19.5416 343 0.0000 0.721749 19.6398 344 0.0000 0.726064 19.7572 345 0.0000 0.728779 19.8311 346 0.0000 0.734342 19.9825 347 0.0000 0.736401 20.0385 348 0.0000 0.739972 20.1357 349 0.0000 0.744442 20.2573 350 0.0000 0.749375 20.3915 351 0.0000 0.753047 20.4914 352 0.0000 0.754919 20.5424 353 0.0000 0.759326 20.6623 354 0.0000 0.763593 20.7784 355 0.0000 0.766428 20.8556 356 0.0000 0.771103 20.9828 357 0.0000 0.772950 21.0330 358 0.0000 0.776821 21.1384 359 0.0000 0.787583 21.4312 360 0.0000 0.788454 21.4549 361 0.0000 0.795652 21.6508 362 0.0000 0.802441 21.8355 363 0.0000 0.806391 21.9430 364 0.0000 0.810417 22.0526 365 0.0000 0.816810 22.2265 366 0.0000 0.824283 22.4299 367 0.0000 0.831517 22.6267 368 0.0000 0.835903 22.7461 369 0.0000 0.839741 22.8505 370 0.0000 0.852137 23.1878 371 0.0000 0.858677 23.3658 372 0.0000 0.860808 23.4238 373 0.0000 0.865925 23.5630 374 0.0000 0.870105 23.6768 375 0.0000 0.871116 23.7043 376 0.0000 0.876442 23.8492 377 0.0000 0.882989 24.0273 378 0.0000 0.902490 24.5580 379 0.0000 0.908031 24.7088 380 0.0000 0.916702 24.9447 381 0.0000 0.918140 24.9839 382 0.0000 0.920414 25.0457 383 0.0000 0.940097 25.5813 384 0.0000 0.948877 25.8203 385 0.0000 0.958804 26.0904 386 0.0000 0.966794 26.3078 387 0.0000 0.970115 26.3982 388 0.0000 0.973405 26.4877 389 0.0000 0.981917 26.7193 390 0.0000 0.986842 26.8533 391 0.0000 0.993210 27.0266 392 0.0000 1.004620 27.3371 393 0.0000 1.007385 27.4123 394 0.0000 1.023677 27.8557 395 0.0000 1.027313 27.9546 396 0.0000 1.031363 28.0648 397 0.0000 1.035751 28.1842 398 0.0000 1.044165 28.4132 399 0.0000 1.047949 28.5162 400 0.0000 1.061217 28.8772 401 0.0000 1.076251 29.2863 402 0.0000 1.079754 29.3816 403 0.0000 1.084613 29.5138 404 0.0000 1.088013 29.6063 405 0.0000 1.093888 29.7662 406 0.0000 1.097714 29.8703 407 0.0000 1.111410 30.2430 408 0.0000 1.122034 30.5321 409 0.0000 1.125643 30.6303 410 0.0000 1.133507 30.8443 411 0.0000 1.147133 31.2151 412 0.0000 1.149607 31.2824 413 0.0000 1.151545 31.3351 414 0.0000 1.158614 31.5275 415 0.0000 1.164679 31.6925 416 0.0000 1.184510 32.2322 417 0.0000 1.185454 32.2578 418 0.0000 1.196588 32.5608 419 0.0000 1.202569 32.7236 420 0.0000 1.209245 32.9052 421 0.0000 1.212504 32.9939 422 0.0000 1.219782 33.1920 423 0.0000 1.228278 33.4231 424 0.0000 1.234020 33.5794 425 0.0000 1.237354 33.6701 426 0.0000 1.241401 33.7802 427 0.0000 1.243762 33.8445 428 0.0000 1.279472 34.8162 429 0.0000 1.293778 35.2055 430 0.0000 1.307112 35.5683 431 0.0000 1.316592 35.8263 432 0.0000 1.320439 35.9310 433 0.0000 1.330093 36.1937 434 0.0000 1.336411 36.3656 435 0.0000 1.340355 36.4729 436 0.0000 1.344292 36.5800 437 0.0000 1.347445 36.6658 438 0.0000 1.354641 36.8617 439 0.0000 1.357792 36.9474 440 0.0000 1.373352 37.3708 441 0.0000 1.386175 37.7197 442 0.0000 1.396032 37.9880 443 0.0000 1.407771 38.3074 444 0.0000 1.409885 38.3649 445 0.0000 1.412245 38.4291 446 0.0000 1.421664 38.6854 447 0.0000 1.423666 38.7399 448 0.0000 1.431225 38.9456 449 0.0000 1.434770 39.0421 450 0.0000 1.436181 39.0805 451 0.0000 1.437141 39.1066 452 0.0000 1.439679 39.1756 453 0.0000 1.448599 39.4184 454 0.0000 1.451921 39.5088 455 0.0000 1.455228 39.5988 456 0.0000 1.465047 39.8660 457 0.0000 1.468729 39.9662 458 0.0000 1.486003 40.4362 459 0.0000 1.505955 40.9791 460 0.0000 1.510781 41.1104 461 0.0000 1.521373 41.3987 462 0.0000 1.546036 42.0698 463 0.0000 1.560300 42.4579 464 0.0000 1.566715 42.6325 465 0.0000 1.581152 43.0253 466 0.0000 1.591749 43.3137 467 0.0000 1.601281 43.5731 468 0.0000 1.605487 43.6875 469 0.0000 1.628141 44.3040 470 0.0000 1.633685 44.4548 471 0.0000 1.643769 44.7292 472 0.0000 1.658298 45.1246 473 0.0000 1.664646 45.2973 474 0.0000 1.673037 45.5257 475 0.0000 1.682323 45.7783 476 0.0000 1.693039 46.0699 477 0.0000 1.708660 46.4950 478 0.0000 1.713369 46.6231 479 0.0000 1.713801 46.6349 480 0.0000 1.719488 46.7896 481 0.0000 1.722654 46.8758 482 0.0000 1.734041 47.1856 483 0.0000 1.734407 47.1956 484 0.0000 1.738337 47.3026 485 0.0000 1.746575 47.5267 486 0.0000 1.760714 47.9115 487 0.0000 1.765515 48.0421 488 0.0000 1.766132 48.0589 489 0.0000 1.784897 48.5695 490 0.0000 1.788744 48.6742 491 0.0000 1.792848 48.7859 492 0.0000 1.803095 49.0647 493 0.0000 1.804853 49.1126 494 0.0000 1.810766 49.2735 495 0.0000 1.817361 49.4529 496 0.0000 1.820744 49.5450 497 0.0000 1.831306 49.8324 498 0.0000 1.831933 49.8494 499 0.0000 1.845971 50.2314 500 0.0000 1.849440 50.3258 501 0.0000 1.851986 50.3951 502 0.0000 1.855024 50.4778 503 0.0000 1.861617 50.6572 504 0.0000 1.879166 51.1347 505 0.0000 1.880572 51.1730 506 0.0000 1.885146 51.2974 507 0.0000 1.888284 51.3828 508 0.0000 1.889297 51.4104 509 0.0000 1.918353 52.2010 510 0.0000 1.920719 52.2654 511 0.0000 1.928081 52.4658 512 0.0000 1.936086 52.6836 513 0.0000 1.945470 52.9389 514 0.0000 1.950227 53.0684 515 0.0000 1.956507 53.2393 516 0.0000 1.968893 53.5763 517 0.0000 1.974073 53.7172 518 0.0000 1.977613 53.8136 519 0.0000 1.985086 54.0169 520 0.0000 1.993123 54.2356 521 0.0000 2.001440 54.4620 522 0.0000 2.003682 54.5230 523 0.0000 2.005984 54.5856 524 0.0000 2.014166 54.8082 525 0.0000 2.021962 55.0204 526 0.0000 2.039338 55.4932 527 0.0000 2.042158 55.5699 528 0.0000 2.043535 55.6074 529 0.0000 2.052519 55.8519 530 0.0000 2.054133 55.8958 531 0.0000 2.060033 56.0563 532 0.0000 2.062090 56.1123 533 0.0000 2.063790 56.1586 534 0.0000 2.068288 56.2810 535 0.0000 2.072255 56.3889 536 0.0000 2.075482 56.4767 537 0.0000 2.078834 56.5679 538 0.0000 2.082734 56.6741 539 0.0000 2.089466 56.8572 540 0.0000 2.098919 57.1145 541 0.0000 2.100950 57.1697 542 0.0000 2.103568 57.2410 543 0.0000 2.109006 57.3890 544 0.0000 2.113872 57.5214 545 0.0000 2.128868 57.9294 546 0.0000 2.141256 58.2665 547 0.0000 2.146563 58.4110 548 0.0000 2.152520 58.5731 549 0.0000 2.155120 58.6438 550 0.0000 2.167100 58.9698 551 0.0000 2.178246 59.2731 552 0.0000 2.182751 59.3957 553 0.0000 2.187142 59.5152 554 0.0000 2.188714 59.5579 555 0.0000 2.192228 59.6536 556 0.0000 2.200543 59.8798 557 0.0000 2.204128 59.9774 558 0.0000 2.213347 60.2282 559 0.0000 2.218267 60.3621 560 0.0000 2.224932 60.5435 561 0.0000 2.227712 60.6191 562 0.0000 2.229326 60.6630 563 0.0000 2.232321 60.7445 564 0.0000 2.238160 60.9034 565 0.0000 2.242781 61.0292 566 0.0000 2.244673 61.0807 567 0.0000 2.259993 61.4975 568 0.0000 2.281394 62.0799 569 0.0000 2.304105 62.6979 570 0.0000 2.310366 62.8683 571 0.0000 2.355409 64.0939 572 0.0000 2.357858 64.1606 573 0.0000 2.379483 64.7490 574 0.0000 2.395928 65.1965 575 0.0000 2.411199 65.6121 576 0.0000 2.412456 65.6463 577 0.0000 2.420343 65.8609 578 0.0000 2.421728 65.8986 579 0.0000 2.426102 66.0176 580 0.0000 2.431105 66.1537 581 0.0000 2.437396 66.3249 582 0.0000 2.447969 66.6126 583 0.0000 2.452221 66.7283 584 0.0000 2.454621 66.7936 585 0.0000 2.460331 66.9490 586 0.0000 2.461830 66.9898 587 0.0000 2.473061 67.2954 588 0.0000 2.484291 67.6010 589 0.0000 2.488761 67.7226 590 0.0000 2.495245 67.8991 591 0.0000 2.499664 68.0193 592 0.0000 2.511200 68.3332 593 0.0000 2.532290 68.9071 594 0.0000 2.537429 69.0470 595 0.0000 2.547939 69.3329 596 0.0000 2.560386 69.6716 597 0.0000 2.572382 69.9981 598 0.0000 2.580919 70.2304 599 0.0000 2.591601 70.5210 600 0.0000 2.592521 70.5461 601 0.0000 2.608207 70.9729 602 0.0000 2.616416 71.1963 603 0.0000 2.617569 71.2277 604 0.0000 2.622702 71.3674 605 0.0000 2.625557 71.4450 606 0.0000 2.630737 71.5860 607 0.0000 2.638820 71.8059 608 0.0000 2.640675 71.8564 609 0.0000 2.641757 71.8859 610 0.0000 2.647532 72.0430 611 0.0000 2.650261 72.1173 612 0.0000 2.671399 72.6925 613 0.0000 2.672627 72.7259 614 0.0000 2.681890 72.9779 615 0.0000 2.682359 72.9907 616 0.0000 2.684637 73.0527 617 0.0000 2.693774 73.3013 618 0.0000 2.695354 73.3443 619 0.0000 2.696923 73.3870 620 0.0000 2.703873 73.5761 621 0.0000 2.717845 73.9563 622 0.0000 2.766214 75.2725 623 0.0000 2.767514 75.3079 624 0.0000 2.787963 75.8643 625 0.0000 2.811952 76.5171 626 0.0000 2.818693 76.7005 627 0.0000 2.820486 76.7493 628 0.0000 2.842325 77.3436 629 0.0000 2.862606 77.8955 630 0.0000 2.863976 77.9328 631 0.0000 2.885132 78.5084 632 0.0000 2.922964 79.5379 633 0.0000 2.944528 80.1247 634 0.0000 2.983508 81.1854 635 0.0000 2.991346 81.3987 636 0.0000 3.001467 81.6741 637 0.0000 3.020102 82.1812 638 0.0000 3.035294 82.5946 639 0.0000 3.072120 83.5966 640 0.0000 3.080392 83.8217 641 0.0000 3.082959 83.8916 642 0.0000 3.111826 84.6771 643 0.0000 3.119579 84.8881 644 0.0000 3.138186 85.3944 645 0.0000 3.151877 85.7669 646 0.0000 3.195516 86.9544 647 0.0000 3.223718 87.7218 648 0.0000 3.227762 87.8319 649 0.0000 3.254095 88.5484 650 0.0000 3.267405 88.9106 651 0.0000 3.293854 89.6303 652 0.0000 3.297225 89.7221 653 0.0000 3.343857 90.9910 654 0.0000 3.426173 93.2309 655 0.0000 3.434486 93.4571 656 0.0000 3.436488 93.5116 657 0.0000 3.565969 97.0350 658 0.0000 3.596197 97.8575 659 0.0000 3.746263 101.9410 660 0.0000 3.827635 104.1552 661 0.0000 3.835985 104.3824 662 0.0000 3.842714 104.5656 663 0.0000 3.854816 104.8949 664 0.0000 3.905701 106.2795 665 0.0000 3.936304 107.1123 666 0.0000 3.951445 107.5243 667 0.0000 3.985629 108.4545 668 0.0000 4.012116 109.1752 669 0.0000 4.021710 109.4363 670 0.0000 4.056068 110.3712 671 0.0000 4.124366 112.2297 672 0.0000 4.145619 112.8080 673 0.0000 4.156827 113.1130 674 0.0000 4.162717 113.2733 675 0.0000 4.201657 114.3329 676 0.0000 4.207001 114.4783 677 0.0000 4.208108 114.5084 678 0.0000 4.223098 114.9163 679 0.0000 4.228780 115.0709 680 0.0000 4.251702 115.6947 681 0.0000 4.262603 115.9913 682 0.0000 4.267815 116.1331 683 0.0000 4.295140 116.8767 684 0.0000 4.312884 117.3595 685 0.0000 4.391422 119.4967 686 0.0000 4.394598 119.5831 687 0.0000 4.404484 119.8521 688 0.0000 4.410286 120.0100 689 0.0000 4.469306 121.6160 690 0.0000 4.523436 123.0890 691 0.0000 4.548055 123.7589 692 0.0000 4.580402 124.6391 693 0.0000 4.604211 125.2869 694 0.0000 4.626563 125.8952 695 0.0000 4.628985 125.9611 696 0.0000 4.640433 126.2726 697 0.0000 4.653612 126.6312 698 0.0000 4.660808 126.8270 699 0.0000 4.679356 127.3317 700 0.0000 4.692359 127.6856 701 0.0000 4.700268 127.9008 702 0.0000 4.710399 128.1765 703 0.0000 4.716702 128.3480 704 0.0000 4.723561 128.5346 705 0.0000 4.745754 129.1385 706 0.0000 4.769184 129.7761 707 0.0000 4.788354 130.2977 708 0.0000 4.830972 131.4574 709 0.0000 4.883376 132.8834 710 0.0000 4.991975 135.8385 711 0.0000 5.020846 136.6242 712 0.0000 5.038796 137.1126 713 0.0000 5.066623 137.8698 714 0.0000 5.077535 138.1668 715 0.0000 5.120990 139.3492 716 0.0000 5.170633 140.7001 717 0.0000 5.174918 140.8167 718 0.0000 5.177918 140.8983 719 0.0000 5.183883 141.0606 720 0.0000 5.187642 141.1629 721 0.0000 5.190319 141.2358 722 0.0000 5.221168 142.0752 723 0.0000 5.229802 142.3102 724 0.0000 5.247163 142.7826 725 0.0000 5.276790 143.5888 726 0.0000 5.315015 144.6289 727 0.0000 5.321107 144.7947 728 0.0000 5.322265 144.8262 729 0.0000 5.512256 149.9961 730 0.0000 5.641532 153.5139 731 0.0000 6.318760 171.9422 732 0.0000 6.478559 176.2906 733 0.0000 6.522753 177.4931 734 0.0000 6.535593 177.8425 735 0.0000 6.941192 188.8794 736 0.0000 8.501022 231.3246 737 0.0000 8.501882 231.3480 738 0.0000 8.503415 231.3897 739 0.0000 8.511527 231.6104 740 0.0000 8.516464 231.7448 741 0.0000 8.538462 232.3434 742 0.0000 8.569103 233.1772 743 0.0000 8.573457 233.2956 744 0.0000 8.680389 236.2054 745 0.0000 9.232668 251.2337 746 0.0000 9.315304 253.4823 747 0.0000 9.327209 253.8063 748 0.0000 9.401552 255.8292 749 0.0000 9.442392 256.9406 750 0.0000 9.458197 257.3706 751 0.0000 9.760275 265.5906 752 0.0000 31.838844 866.3790 753 0.0000 31.934513 868.9823 754 0.0000 31.998302 870.7181 755 0.0000 32.036838 871.7667 756 0.0000 32.121795 874.0785 757 0.0000 43.751966 1190.5515 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.655769 3.931168 1 O : -0.760113 0.833161 2 N : -0.455086 0.024662 3 N : -0.436058 0.049837 4 N : -0.399909 0.050622 5 N : -0.439562 0.049574 6 N : -0.855766 0.011000 7 C : -0.209111 0.000169 8 C : -0.087021 0.000270 9 C : -0.202694 0.000761 10 C : 0.186032 0.002936 11 C : -0.082335 -0.000199 12 N : -0.246665 0.004868 13 C : -0.207092 0.000781 14 C : 0.192440 -0.000490 15 C : -0.158896 0.003120 16 C : 0.230430 0.004425 17 C : 0.179885 0.000528 18 C : 0.201020 0.000911 19 N : -0.243841 0.004296 20 C : 0.215521 0.004178 21 C : -0.206638 0.000142 22 C : 0.183259 0.002803 23 C : -0.087230 0.000449 24 C : 0.217630 -0.000971 25 C : 0.215584 0.000901 26 C : -0.075659 -0.000281 27 C : -0.168456 0.002694 28 C : 0.221068 0.004067 29 N : -0.243128 0.004369 30 C : -0.205158 0.000796 31 C : 0.220168 -0.001037 32 C : -0.168242 0.002723 33 C : 0.183590 0.002777 34 C : -0.077335 -0.000320 35 C : -0.206872 0.000119 36 C : -0.087781 0.000399 37 H : 0.087390 0.000411 38 H : 0.096661 -0.000027 39 H : 0.097417 -0.000021 40 H : 0.101773 0.000305 41 H : 0.176300 0.000012 42 H : 0.161170 0.000313 43 H : 0.169578 0.000272 44 H : 0.155213 0.000438 45 H : 0.161765 0.000504 46 H : 0.138911 0.000008 47 H : 0.144247 -0.000055 48 H : 0.179208 0.000013 49 H : 0.164147 0.000250 50 H : 0.170273 0.000237 51 H : 0.090190 0.000374 52 H : 0.100112 -0.000046 53 H : 0.094626 -0.000008 54 H : 0.110138 -0.000143 55 H : 0.145205 -0.000019 56 H : 0.134939 0.000146 57 H : 0.178003 0.000023 58 H : 0.168985 0.000221 59 H : 0.163912 0.000295 60 H : 0.090957 0.000376 61 H : 0.099874 -0.000043 62 H : 0.095185 -0.000004 63 H : 0.111242 -0.000177 64 C : 0.237427 -0.000854 65 C : -0.209545 0.001172 66 H : 0.197958 -0.000175 67 H : 0.197791 0.000056 68 H : 0.197205 -0.000061 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.586658 s : 6.586658 pz : 4.131246 p : 12.453426 px : 4.139323 py : 4.182858 dz2 : 1.314688 d : 6.294179 dxz : 1.363540 dyz : 1.398677 dx2y2 : 1.189719 dxy : 1.027556 f0 : 0.002794 f : 0.009898 f+1 : 0.002030 f-1 : 0.001886 f+2 : 0.000992 f-2 : 0.000150 f+3 : 0.001040 f-3 : 0.001005 g0 : 0.000025 g : 0.000070 g+1 : 0.000014 g-1 : 0.000015 g+2 : 0.000003 g-2 : 0.000001 g+3 : 0.000002 g-3 : 0.000003 g+4 : 0.000004 g-4 : 0.000002 1 O s : 3.896033 s : 3.896033 pz : 1.669453 p : 4.850295 px : 1.583128 py : 1.597715 dz2 : 0.005145 d : 0.012957 dxz : 0.003765 dyz : 0.003780 dx2y2 : 0.000167 dxy : 0.000100 f0 : 0.000339 f : 0.000827 f+1 : 0.000234 f-1 : 0.000233 f+2 : 0.000010 f-2 : 0.000010 f+3 : 0.000001 f-3 : 0.000000 2 N s : 3.902695 s : 3.902695 pz : 1.170659 p : 3.502748 px : 1.181245 py : 1.150844 dz2 : 0.001817 d : 0.044417 dxz : 0.018664 dyz : 0.000208 dx2y2 : 0.005089 dxy : 0.018638 f0 : 0.000671 f : 0.005226 f+1 : 0.000568 f-1 : 0.000113 f+2 : 0.001142 f-2 : 0.000024 f+3 : 0.000977 f-3 : 0.001732 3 N s : 3.681314 s : 3.681314 pz : 1.057083 p : 3.688299 px : 1.333541 py : 1.297674 dz2 : 0.012255 d : 0.062200 dxz : 0.013570 dyz : 0.013238 dx2y2 : 0.010159 dxy : 0.012978 f0 : 0.000735 f : 0.004245 f+1 : 0.000775 f-1 : 0.000822 f+2 : 0.000530 f-2 : 0.000352 f+3 : 0.000545 f-3 : 0.000485 4 N s : 3.685826 s : 3.685826 pz : 1.028410 p : 3.647583 px : 1.279855 py : 1.339317 dz2 : 0.011667 d : 0.062264 dxz : 0.012888 dyz : 0.014927 dx2y2 : 0.009848 dxy : 0.012934 f0 : 0.000675 f : 0.004236 f+1 : 0.000889 f-1 : 0.000783 f+2 : 0.000494 f-2 : 0.000434 f+3 : 0.000456 f-3 : 0.000503 5 N s : 3.680564 s : 3.680564 pz : 1.059956 p : 3.692592 px : 1.336886 py : 1.295750 dz2 : 0.011779 d : 0.062153 dxz : 0.014309 dyz : 0.013247 dx2y2 : 0.009897 dxy : 0.012921 f0 : 0.000728 f : 0.004253 f+1 : 0.000822 f-1 : 0.000842 f+2 : 0.000484 f-2 : 0.000324 f+3 : 0.000558 f-3 : 0.000495 6 N s : 3.582155 s : 3.582155 pz : 1.664840 p : 4.189888 px : 1.360113 py : 1.164934 dz2 : 0.006902 d : 0.079946 dxz : 0.014478 dyz : 0.017444 dx2y2 : 0.020550 dxy : 0.020572 f0 : 0.000587 f : 0.003777 f+1 : 0.000479 f-1 : 0.000624 f+2 : 0.000411 f-2 : 0.000335 f+3 : 0.000386 f-3 : 0.000955 7 C s : 3.375299 s : 3.375299 pz : 0.871082 p : 2.798462 px : 0.899052 py : 1.028328 dz2 : 0.007163 d : 0.035351 dxz : 0.013537 dyz : 0.005235 dx2y2 : 0.005158 dxy : 0.004258 8 C s : 3.199365 s : 3.199365 pz : 0.946248 p : 2.851795 px : 0.903214 py : 1.002332 dz2 : 0.009343 d : 0.035861 dxz : 0.011722 dyz : 0.006489 dx2y2 : 0.005575 dxy : 0.002732 9 C s : 3.128001 s : 3.128001 pz : 0.896718 p : 3.032652 px : 1.020890 py : 1.115044 dz2 : 0.008791 d : 0.042041 dxz : 0.012639 dyz : 0.006789 dx2y2 : 0.003927 dxy : 0.009895 10 C s : 2.975926 s : 2.975926 pz : 0.847116 p : 2.779982 px : 0.897368 py : 1.035497 dz2 : 0.014261 d : 0.058060 dxz : 0.017502 dyz : 0.010935 dx2y2 : 0.006539 dxy : 0.008824 11 C s : 3.202049 s : 3.202049 pz : 0.875840 p : 2.844719 px : 0.954098 py : 1.014782 dz2 : 0.011339 d : 0.035567 dxz : 0.009934 dyz : 0.002154 dx2y2 : 0.005335 dxy : 0.006805 12 N s : 3.413856 s : 3.413856 pz : 1.137970 p : 3.800382 px : 1.136551 py : 1.525862 dz2 : 0.008991 d : 0.032427 dxz : 0.008237 dyz : 0.005289 dx2y2 : 0.004174 dxy : 0.005736 13 C s : 3.131369 s : 3.131369 pz : 0.879647 p : 3.033778 px : 1.104711 py : 1.049421 dz2 : 0.008859 d : 0.041946 dxz : 0.008313 dyz : 0.011896 dx2y2 : 0.002807 dxy : 0.010072 14 C s : 2.970469 s : 2.970469 pz : 0.796980 p : 2.777329 px : 0.964175 py : 1.016174 dz2 : 0.013113 d : 0.059762 dxz : 0.022057 dyz : 0.009033 dx2y2 : 0.006928 dxy : 0.008631 15 C s : 3.344617 s : 3.344617 pz : 0.999857 p : 2.778877 px : 0.789394 py : 0.989626 dz2 : 0.008854 d : 0.035402 dxz : 0.011947 dyz : 0.005219 dx2y2 : 0.005182 dxy : 0.004200 16 C s : 2.976413 s : 2.976413 pz : 0.983893 p : 2.712447 px : 0.800182 py : 0.928372 dz2 : 0.021727 d : 0.080710 dxz : 0.022492 dyz : 0.011944 dx2y2 : 0.010738 dxy : 0.013809 17 C s : 2.718389 s : 2.718389 pz : 1.117340 p : 3.051691 px : 0.849184 py : 1.085167 dz2 : 0.005068 d : 0.050035 dxz : 0.015471 dyz : 0.009884 dx2y2 : 0.013112 dxy : 0.006501 18 C s : 2.803273 s : 2.803273 pz : 1.044951 p : 2.943945 px : 1.051185 py : 0.847809 dz2 : 0.010411 d : 0.051762 dxz : 0.004167 dyz : 0.015791 dx2y2 : 0.011426 dxy : 0.009967 19 N s : 3.415328 s : 3.415328 pz : 1.151180 p : 3.795980 px : 1.504548 py : 1.140252 dz2 : 0.008524 d : 0.032532 dxz : 0.005289 dyz : 0.008613 dx2y2 : 0.004095 dxy : 0.006011 20 C s : 2.964531 s : 2.964531 pz : 0.993924 p : 2.739677 px : 0.917569 py : 0.828185 dz2 : 0.021779 d : 0.080271 dxz : 0.011050 dyz : 0.022574 dx2y2 : 0.010990 dxy : 0.013878 21 C s : 3.372890 s : 3.372890 pz : 0.857403 p : 2.798386 px : 1.018072 py : 0.922911 dz2 : 0.007443 d : 0.035361 dxz : 0.004817 dyz : 0.012817 dx2y2 : 0.005258 dxy : 0.005026 22 C s : 2.977538 s : 2.977538 pz : 0.878962 p : 2.781288 px : 1.030540 py : 0.871786 dz2 : 0.012641 d : 0.057915 dxz : 0.009765 dyz : 0.018750 dx2y2 : 0.006967 dxy : 0.009792 23 C s : 3.199719 s : 3.199719 pz : 0.951479 p : 2.851688 px : 1.000359 py : 0.899849 dz2 : 0.009834 d : 0.035823 dxz : 0.006537 dyz : 0.010588 dx2y2 : 0.006180 dxy : 0.002685 24 C s : 2.951467 s : 2.951467 pz : 0.810639 p : 2.770960 px : 1.005457 py : 0.954864 dz2 : 0.012584 d : 0.059942 dxz : 0.008358 dyz : 0.021570 dx2y2 : 0.007848 dxy : 0.009583 25 C s : 2.785695 s : 2.785695 pz : 1.052698 p : 2.947277 px : 1.052110 py : 0.842469 dz2 : 0.009851 d : 0.051444 dxz : 0.004436 dyz : 0.015977 dx2y2 : 0.012162 dxy : 0.009018 26 C s : 3.200726 s : 3.200726 pz : 0.882152 p : 2.839355 px : 1.005378 py : 0.951825 dz2 : 0.010167 d : 0.035578 dxz : 0.002766 dyz : 0.010462 dx2y2 : 0.005397 dxy : 0.006786 27 C s : 3.339571 s : 3.339571 pz : 0.980015 p : 2.793479 px : 0.990902 py : 0.822562 dz2 : 0.008162 d : 0.035407 dxz : 0.004826 dyz : 0.012509 dx2y2 : 0.004953 dxy : 0.004956 28 C s : 2.957269 s : 2.957269 pz : 0.998410 p : 2.741447 px : 0.921105 py : 0.821932 dz2 : 0.021939 d : 0.080216 dxz : 0.011387 dyz : 0.022732 dx2y2 : 0.010539 dxy : 0.013619 29 N s : 3.415324 s : 3.415324 pz : 1.142852 p : 3.795294 px : 1.513815 py : 1.138627 dz2 : 0.008625 d : 0.032510 dxz : 0.005270 dyz : 0.008727 dx2y2 : 0.003976 dxy : 0.005912 30 C s : 3.129867 s : 3.129867 pz : 0.873988 p : 3.033327 px : 1.112044 py : 1.047295 dz2 : 0.009680 d : 0.041964 dxz : 0.006932 dyz : 0.012118 dx2y2 : 0.003066 dxy : 0.010168 31 C s : 2.949381 s : 2.949381 pz : 0.809056 p : 2.770479 px : 1.009507 py : 0.951916 dz2 : 0.012651 d : 0.059973 dxz : 0.008483 dyz : 0.021803 dx2y2 : 0.007657 dxy : 0.009378 32 C s : 3.338458 s : 3.338458 pz : 0.978686 p : 2.794378 px : 0.993445 py : 0.822247 dz2 : 0.008244 d : 0.035406 dxz : 0.004757 dyz : 0.012733 dx2y2 : 0.004957 dxy : 0.004715 33 C s : 2.978236 s : 2.978236 pz : 0.876648 p : 2.780276 px : 1.032093 py : 0.871536 dz2 : 0.012554 d : 0.057898 dxz : 0.010025 dyz : 0.018962 dx2y2 : 0.006804 dxy : 0.009553 34 C s : 3.202618 s : 3.202618 pz : 0.879522 p : 2.839138 px : 1.007321 py : 0.952296 dz2 : 0.010496 d : 0.035578 dxz : 0.002543 dyz : 0.010525 dx2y2 : 0.005295 dxy : 0.006719 35 C s : 3.372463 s : 3.372463 pz : 0.853350 p : 2.799046 px : 1.022998 py : 0.922699 dz2 : 0.007533 d : 0.035363 dxz : 0.004739 dyz : 0.013030 dx2y2 : 0.005242 dxy : 0.004819 36 C s : 3.201009 s : 3.201009 pz : 0.951536 p : 2.850961 px : 1.000190 py : 0.899234 dz2 : 0.009909 d : 0.035811 dxz : 0.006654 dyz : 0.010711 dx2y2 : 0.005960 dxy : 0.002577 37 H s : 0.912610 s : 0.912610 38 H s : 0.903339 s : 0.903339 39 H s : 0.902583 s : 0.902583 40 H s : 0.898227 s : 0.898227 41 H s : 0.823700 s : 0.823700 42 H s : 0.838830 s : 0.838830 43 H s : 0.830422 s : 0.830422 44 H s : 0.844787 s : 0.844787 45 H s : 0.838235 s : 0.838235 46 H s : 0.861089 s : 0.861089 47 H s : 0.855753 s : 0.855753 48 H s : 0.820792 s : 0.820792 49 H s : 0.835853 s : 0.835853 50 H s : 0.829727 s : 0.829727 51 H s : 0.909810 s : 0.909810 52 H s : 0.899888 s : 0.899888 53 H s : 0.905374 s : 0.905374 54 H s : 0.889862 s : 0.889862 55 H s : 0.854795 s : 0.854795 56 H s : 0.865061 s : 0.865061 57 H s : 0.821997 s : 0.821997 58 H s : 0.831015 s : 0.831015 59 H s : 0.836088 s : 0.836088 60 H s : 0.909043 s : 0.909043 61 H s : 0.900126 s : 0.900126 62 H s : 0.904815 s : 0.904815 63 H s : 0.888758 s : 0.888758 64 C s : 2.990494 s : 2.990494 pz : 0.864201 p : 2.720646 px : 0.988196 py : 0.868248 dz2 : 0.004220 d : 0.051433 dxz : 0.017165 dyz : 0.000198 dx2y2 : 0.012688 dxy : 0.017161 65 C s : 3.003257 s : 3.003257 pz : 1.117335 p : 3.176079 px : 0.940446 py : 1.118297 dz2 : 0.006440 d : 0.030209 dxz : 0.004326 dyz : 0.005592 dx2y2 : 0.009081 dxy : 0.004770 66 H s : 0.802042 s : 0.802042 67 H s : 0.802209 s : 0.802209 68 H s : 0.802795 s : 0.802795 SPIN 0 Fes : 0.065219 s : 0.065219 pz : 0.027998 p : 0.030024 px : 0.003239 py : -0.001213 dz2 : 0.696252 d : 3.834928 dxz : 0.664012 dyz : 0.669820 dx2y2 : 0.847569 dxy : 0.957276 f0 : -0.000020 f : 0.000979 f+1 : 0.000443 f-1 : 0.000410 f+2 : 0.000065 f-2 : 0.000005 f+3 : 0.000038 f-3 : 0.000038 g0 : 0.000006 g : 0.000018 g+1 : 0.000005 g-1 : 0.000004 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.020934 s : 0.020934 pz : 0.189878 p : 0.813987 px : 0.321941 py : 0.302168 dz2 : -0.000205 d : -0.001761 dxz : -0.000892 dyz : -0.000787 dx2y2 : 0.000045 dxy : 0.000078 f0 : 0.000011 f : 0.000001 f+1 : -0.000016 f-1 : -0.000010 f+2 : 0.000007 f-2 : 0.000009 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.019640 s : 0.019640 pz : 0.002764 p : 0.003961 px : -0.002393 py : 0.003591 dz2 : 0.000083 d : 0.001083 dxz : 0.000216 dyz : 0.000004 dx2y2 : 0.000505 dxy : 0.000275 f0 : -0.000003 f : -0.000021 f+1 : -0.000003 f-1 : -0.000001 f+2 : -0.000005 f-2 : 0.000000 f+3 : -0.000003 f-3 : -0.000008 3 N s : 0.016502 s : 0.016502 pz : 0.006015 p : 0.030410 px : 0.005830 py : 0.018566 dz2 : 0.000017 d : 0.002883 dxz : 0.000259 dyz : 0.001168 dx2y2 : 0.000772 dxy : 0.000666 f0 : 0.000006 f : 0.000042 f+1 : 0.000003 f-1 : 0.000019 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000002 4 N s : 0.018200 s : 0.018200 pz : 0.003463 p : 0.029530 px : 0.020303 py : 0.005765 dz2 : -0.000003 d : 0.002852 dxz : 0.000925 dyz : 0.000203 dx2y2 : 0.001033 dxy : 0.000694 f0 : 0.000003 f : 0.000040 f+1 : 0.000019 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000004 5 N s : 0.016116 s : 0.016116 pz : 0.006502 p : 0.030404 px : 0.005344 py : 0.018558 dz2 : 0.000031 d : 0.003009 dxz : 0.000282 dyz : 0.001231 dx2y2 : 0.000772 dxy : 0.000694 f0 : 0.000006 f : 0.000045 f+1 : 0.000004 f-1 : 0.000020 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000002 6 N s : -0.004097 s : -0.004097 pz : 0.013301 p : 0.014363 px : 0.000438 py : 0.000624 dz2 : 0.000685 d : 0.000737 dxz : 0.000022 dyz : -0.000008 dx2y2 : 0.000020 dxy : 0.000018 f0 : 0.000004 f : -0.000003 f+1 : -0.000004 f-1 : -0.000005 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 7 C s : -0.000027 s : -0.000027 pz : 0.000009 p : 0.000159 px : 0.000154 py : -0.000005 dz2 : 0.000008 d : 0.000037 dxz : 0.000019 dyz : 0.000003 dx2y2 : 0.000006 dxy : 0.000002 8 C s : 0.000006 s : 0.000006 pz : 0.000046 p : 0.000264 px : 0.000024 py : 0.000194 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000001 dx2y2 : -0.000000 dxy : -0.000000 9 C s : 0.000033 s : 0.000033 pz : 0.000484 p : 0.000684 px : 0.000209 py : -0.000009 dz2 : 0.000008 d : 0.000044 dxz : 0.000002 dyz : 0.000018 dx2y2 : 0.000001 dxy : 0.000015 10 C s : 0.000882 s : 0.000882 pz : 0.000452 p : 0.001950 px : 0.001154 py : 0.000344 dz2 : 0.000030 d : 0.000104 dxz : 0.000008 dyz : 0.000030 dx2y2 : 0.000042 dxy : -0.000006 11 C s : -0.000065 s : -0.000065 pz : -0.000008 p : -0.000141 px : -0.000053 py : -0.000080 dz2 : -0.000001 d : 0.000007 dxz : 0.000002 dyz : 0.000000 dx2y2 : 0.000001 dxy : 0.000005 12 N s : 0.000566 s : 0.000566 pz : 0.000154 p : 0.004206 px : 0.000815 py : 0.003238 dz2 : 0.000001 d : 0.000095 dxz : 0.000070 dyz : 0.000002 dx2y2 : 0.000015 dxy : 0.000008 13 C s : 0.000039 s : 0.000039 pz : 0.000519 p : 0.000704 px : 0.000052 py : 0.000134 dz2 : 0.000008 d : 0.000038 dxz : 0.000016 dyz : 0.000003 dx2y2 : 0.000000 dxy : 0.000011 14 C s : -0.000644 s : -0.000644 pz : -0.000386 p : -0.000354 px : 0.000236 py : -0.000204 dz2 : 0.000250 d : 0.000508 dxz : 0.000138 dyz : 0.000029 dx2y2 : 0.000074 dxy : 0.000016 15 C s : 0.000648 s : 0.000648 pz : 0.001208 p : 0.002448 px : 0.000382 py : 0.000857 dz2 : -0.000002 d : 0.000024 dxz : 0.000030 dyz : -0.000002 dx2y2 : -0.000002 dxy : -0.000002 16 C s : -0.000322 s : -0.000322 pz : 0.000738 p : 0.004088 px : 0.001221 py : 0.002130 dz2 : 0.000204 d : 0.000659 dxz : 0.000315 dyz : 0.000067 dx2y2 : 0.000055 dxy : 0.000018 17 C s : 0.000401 s : 0.000401 pz : 0.000191 p : -0.000084 px : -0.000275 py : 0.000001 dz2 : -0.000010 d : 0.000211 dxz : 0.000162 dyz : 0.000020 dx2y2 : 0.000036 dxy : 0.000003 18 C s : 0.000268 s : 0.000268 pz : 0.000399 p : 0.000472 px : -0.000197 py : 0.000269 dz2 : -0.000019 d : 0.000171 dxz : 0.000036 dyz : 0.000119 dx2y2 : 0.000017 dxy : 0.000020 19 N s : 0.000481 s : 0.000481 pz : 0.000228 p : 0.003719 px : 0.002836 py : 0.000655 dz2 : 0.000001 d : 0.000096 dxz : 0.000002 dyz : 0.000069 dx2y2 : 0.000007 dxy : 0.000016 20 C s : -0.000661 s : -0.000661 pz : 0.000651 p : 0.004253 px : 0.002693 py : 0.000909 dz2 : 0.000113 d : 0.000586 dxz : 0.000062 dyz : 0.000367 dx2y2 : 0.000024 dxy : 0.000019 21 C s : -0.000029 s : -0.000029 pz : -0.000010 p : 0.000136 px : -0.000028 py : 0.000174 dz2 : 0.000004 d : 0.000036 dxz : 0.000003 dyz : 0.000021 dx2y2 : 0.000004 dxy : 0.000004 22 C s : 0.000827 s : 0.000827 pz : 0.000489 p : 0.001882 px : 0.000497 py : 0.000896 dz2 : 0.000035 d : 0.000095 dxz : 0.000020 dyz : 0.000008 dx2y2 : 0.000035 dxy : -0.000004 23 C s : 0.000027 s : 0.000027 pz : 0.000047 p : 0.000422 px : 0.000355 py : 0.000020 dz2 : 0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 24 C s : -0.000606 s : -0.000606 pz : -0.000340 p : -0.000825 px : -0.000403 py : -0.000082 dz2 : 0.000158 d : 0.000460 dxz : 0.000028 dyz : 0.000187 dx2y2 : 0.000053 dxy : 0.000035 25 C s : 0.000252 s : 0.000252 pz : 0.000395 p : 0.000477 px : -0.000173 py : 0.000255 dz2 : -0.000012 d : 0.000173 dxz : 0.000025 dyz : 0.000124 dx2y2 : 0.000022 dxy : 0.000015 26 C s : -0.000084 s : -0.000084 pz : -0.000021 p : -0.000205 px : -0.000097 py : -0.000087 dz2 : -0.000001 d : 0.000008 dxz : 0.000000 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000006 27 C s : 0.000619 s : 0.000619 pz : 0.001069 p : 0.002059 px : 0.000855 py : 0.000135 dz2 : 0.000001 d : 0.000015 dxz : -0.000001 dyz : 0.000017 dx2y2 : -0.000003 dxy : 0.000001 28 C s : -0.000779 s : -0.000779 pz : 0.000955 p : 0.004253 px : 0.002511 py : 0.000787 dz2 : 0.000115 d : 0.000593 dxz : 0.000067 dyz : 0.000374 dx2y2 : 0.000023 dxy : 0.000014 29 N s : 0.000486 s : 0.000486 pz : 0.000173 p : 0.003784 px : 0.002942 py : 0.000669 dz2 : 0.000001 d : 0.000099 dxz : 0.000001 dyz : 0.000077 dx2y2 : 0.000009 dxy : 0.000011 30 C s : 0.000036 s : 0.000036 pz : 0.000581 p : 0.000720 px : 0.000011 py : 0.000128 dz2 : 0.000006 d : 0.000039 dxz : 0.000018 dyz : 0.000003 dx2y2 : 0.000000 dxy : 0.000012 31 C s : -0.000638 s : -0.000638 pz : -0.000422 p : -0.000862 px : -0.000253 py : -0.000187 dz2 : 0.000156 d : 0.000463 dxz : 0.000029 dyz : 0.000200 dx2y2 : 0.000053 dxy : 0.000025 32 C s : 0.000654 s : 0.000654 pz : 0.001062 p : 0.002056 px : 0.000839 py : 0.000154 dz2 : 0.000002 d : 0.000013 dxz : -0.000002 dyz : 0.000017 dx2y2 : -0.000003 dxy : -0.000001 33 C s : 0.000827 s : 0.000827 pz : 0.000497 p : 0.001855 px : 0.000451 py : 0.000907 dz2 : 0.000028 d : 0.000094 dxz : 0.000025 dyz : 0.000009 dx2y2 : 0.000038 dxy : -0.000005 34 C s : -0.000088 s : -0.000088 pz : -0.000018 p : -0.000239 px : -0.000140 py : -0.000080 dz2 : -0.000001 d : 0.000008 dxz : 0.000001 dyz : 0.000002 dx2y2 : 0.000000 dxy : 0.000005 35 C s : -0.000028 s : -0.000028 pz : -0.000010 p : 0.000111 px : -0.000054 py : 0.000175 dz2 : 0.000004 d : 0.000036 dxz : 0.000003 dyz : 0.000022 dx2y2 : 0.000004 dxy : 0.000003 36 C s : 0.000022 s : 0.000022 pz : 0.000036 p : 0.000379 px : 0.000322 py : 0.000021 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000000 37 H s : 0.000411 s : 0.000411 38 H s : -0.000027 s : -0.000027 39 H s : -0.000021 s : -0.000021 40 H s : 0.000305 s : 0.000305 41 H s : 0.000012 s : 0.000012 42 H s : 0.000313 s : 0.000313 43 H s : 0.000272 s : 0.000272 44 H s : 0.000438 s : 0.000438 45 H s : 0.000504 s : 0.000504 46 H s : 0.000008 s : 0.000008 47 H s : -0.000055 s : -0.000055 48 H s : 0.000013 s : 0.000013 49 H s : 0.000250 s : 0.000250 50 H s : 0.000237 s : 0.000237 51 H s : 0.000374 s : 0.000374 52 H s : -0.000046 s : -0.000046 53 H s : -0.000008 s : -0.000008 54 H s : -0.000143 s : -0.000143 55 H s : -0.000019 s : -0.000019 56 H s : 0.000146 s : 0.000146 57 H s : 0.000023 s : 0.000023 58 H s : 0.000221 s : 0.000221 59 H s : 0.000295 s : 0.000295 60 H s : 0.000376 s : 0.000376 61 H s : -0.000043 s : -0.000043 62 H s : -0.000004 s : -0.000004 63 H s : -0.000177 s : -0.000177 64 C s : 0.000046 s : 0.000046 pz : -0.001748 p : -0.001033 px : 0.001411 py : -0.000696 dz2 : 0.000004 d : 0.000134 dxz : 0.000063 dyz : -0.000000 dx2y2 : 0.000007 dxy : 0.000060 65 C s : 0.000122 s : 0.000122 pz : 0.000119 p : 0.001076 px : 0.000798 py : 0.000159 dz2 : 0.000001 d : -0.000026 dxz : -0.000017 dyz : -0.000002 dx2y2 : 0.000003 dxy : -0.000011 66 H s : -0.000175 s : -0.000175 67 H s : 0.000056 s : 0.000056 68 H s : -0.000061 s : -0.000061 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.370827 3.887966 1 O : -0.428560 0.784723 2 N : -0.378919 0.045302 3 N : -0.546360 0.064087 4 N : -0.544295 0.068723 5 N : -0.545553 0.064253 6 N : -0.734046 0.027609 7 C : -0.148177 0.000325 8 C : -0.133680 0.000254 9 C : -0.241953 0.000749 10 C : 0.020048 0.002550 11 C : -0.143043 0.000046 12 N : 0.063266 0.004968 13 C : -0.242899 0.000724 14 C : 0.211371 0.001638 15 C : -0.108507 0.001815 16 C : 0.327755 0.005340 17 C : 0.065720 0.000384 18 C : 0.072233 0.000240 19 N : 0.067598 0.004450 20 C : 0.323324 0.005485 21 C : -0.146156 0.000275 22 C : 0.020689 0.002530 23 C : -0.132164 0.000395 24 C : 0.212880 0.001351 25 C : 0.072910 0.000260 26 C : -0.138035 -0.000070 27 C : -0.109596 0.001232 28 C : 0.324546 0.005580 29 N : 0.067569 0.004525 30 C : -0.242567 0.000745 31 C : 0.213073 0.001486 32 C : -0.109712 0.001153 33 C : 0.020595 0.002537 34 C : -0.138192 -0.000110 35 C : -0.146169 0.000245 36 C : -0.132124 0.000352 37 H : 0.147012 0.000307 38 H : 0.138221 -0.000015 39 H : 0.138612 -0.000012 40 H : 0.156800 0.000400 41 H : 0.148463 0.000038 42 H : 0.143774 0.000255 43 H : 0.148051 0.000211 44 H : 0.170202 0.000413 45 H : 0.172560 0.000463 46 H : 0.152389 0.000059 47 H : 0.175574 0.000002 48 H : 0.149090 0.000025 49 H : 0.145117 0.000204 50 H : 0.148404 0.000189 51 H : 0.148257 0.000274 52 H : 0.139540 -0.000025 53 H : 0.139038 -0.000002 54 H : 0.156584 0.000101 55 H : 0.176886 0.000050 56 H : 0.152641 0.000176 57 H : 0.148485 0.000034 58 H : 0.147957 0.000181 59 H : 0.145165 0.000236 60 H : 0.148351 0.000275 61 H : 0.139503 -0.000024 62 H : 0.139014 0.000001 63 H : 0.156832 0.000061 64 C : 0.469688 0.001232 65 C : -0.322975 0.000990 66 H : 0.185983 -0.000135 67 H : 0.186511 -0.000040 68 H : 0.186226 -0.000042 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.310204 s : 6.310204 pz : 4.322125 p : 12.961869 px : 4.313542 py : 4.326201 dz2 : 1.553484 d : 7.074413 dxz : 1.472642 dyz : 1.486596 dx2y2 : 1.442053 dxy : 1.119638 f0 : 0.009352 f : 0.024146 f+1 : 0.004191 f-1 : 0.003779 f+2 : 0.002313 f-2 : 0.000253 f+3 : 0.002216 f-3 : 0.002041 g0 : 0.000099 g : 0.000194 g+1 : 0.000031 g-1 : 0.000033 g+2 : 0.000005 g-2 : 0.000001 g+3 : 0.000005 g-3 : 0.000007 g+4 : 0.000009 g-4 : 0.000004 1 O s : 3.656299 s : 3.656299 pz : 1.648357 p : 4.738435 px : 1.536386 py : 1.553692 dz2 : 0.016418 d : 0.031641 dxz : 0.007136 dyz : 0.007387 dx2y2 : 0.000439 dxy : 0.000262 f0 : 0.001074 f : 0.002185 f+1 : 0.000514 f-1 : 0.000521 f+2 : 0.000041 f-2 : 0.000033 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.366885 s : 3.366885 pz : 1.180577 p : 3.835366 px : 1.476464 py : 1.178324 dz2 : 0.016420 d : 0.152775 dxz : 0.045096 dyz : 0.000455 dx2y2 : 0.046528 dxy : 0.044275 f0 : 0.002337 f : 0.023893 f+1 : 0.004212 f-1 : 0.000397 f+2 : 0.003875 f-2 : 0.000082 f+3 : 0.007022 f-3 : 0.005968 3 N s : 3.225860 s : 3.225860 pz : 1.294660 p : 4.041783 px : 1.328277 py : 1.418846 dz2 : 0.071759 d : 0.253191 dxz : 0.047511 dyz : 0.068558 dx2y2 : 0.036438 dxy : 0.028925 f0 : 0.005022 f : 0.025526 f+1 : 0.003370 f-1 : 0.007229 f+2 : 0.003240 f-2 : 0.002473 f+3 : 0.001965 f-3 : 0.002227 4 N s : 3.226802 s : 3.226802 pz : 1.280926 p : 4.039059 px : 1.431330 py : 1.326802 dz2 : 0.068946 d : 0.252899 dxz : 0.075490 dyz : 0.049650 dx2y2 : 0.032967 dxy : 0.025846 f0 : 0.005198 f : 0.025534 f+1 : 0.007263 f-1 : 0.002727 f+2 : 0.003942 f-2 : 0.003088 f+3 : 0.001810 f-3 : 0.001508 5 N s : 3.224936 s : 3.224936 pz : 1.295859 p : 4.041794 px : 1.327388 py : 1.418547 dz2 : 0.072639 d : 0.253289 dxz : 0.047495 dyz : 0.069396 dx2y2 : 0.035448 dxy : 0.028311 f0 : 0.005195 f : 0.025534 f+1 : 0.003324 f-1 : 0.007464 f+2 : 0.003149 f-2 : 0.002278 f+3 : 0.001927 f-3 : 0.002196 6 N s : 3.200495 s : 3.200495 pz : 1.664529 p : 4.215831 px : 1.278593 py : 1.272709 dz2 : 0.032192 d : 0.294687 dxz : 0.041109 dyz : 0.046946 dx2y2 : 0.088550 dxy : 0.085890 f0 : 0.001777 f : 0.023032 f+1 : 0.002364 f-1 : 0.002744 f+2 : 0.003510 f-2 : 0.003361 f+3 : 0.003283 f-3 : 0.005993 7 C s : 2.896103 s : 2.896103 pz : 1.082207 p : 3.161963 px : 1.058445 py : 1.021312 dz2 : 0.022606 d : 0.090111 dxz : 0.035767 dyz : 0.010608 dx2y2 : 0.012776 dxy : 0.008356 8 C s : 2.899006 s : 2.899006 pz : 1.075615 p : 3.144079 px : 1.072910 py : 0.995554 dz2 : 0.027678 d : 0.090595 dxz : 0.032538 dyz : 0.013658 dx2y2 : 0.011860 dxy : 0.004860 9 C s : 2.943416 s : 2.943416 pz : 0.972020 p : 3.203015 px : 1.075551 py : 1.155444 dz2 : 0.020561 d : 0.095522 dxz : 0.029174 dyz : 0.014871 dx2y2 : 0.008142 dxy : 0.022772 10 C s : 2.817569 s : 2.817569 pz : 0.927115 p : 3.018495 px : 1.066997 py : 1.024382 dz2 : 0.037671 d : 0.143888 dxz : 0.050024 dyz : 0.022877 dx2y2 : 0.016212 dxy : 0.017104 11 C s : 2.898469 s : 2.898469 pz : 1.070540 p : 3.154344 px : 1.079743 py : 1.004061 dz2 : 0.027124 d : 0.090230 dxz : 0.029028 dyz : 0.003378 dx2y2 : 0.016207 dxy : 0.014494 12 N s : 3.042631 s : 3.042631 pz : 1.182109 p : 3.818810 px : 1.171152 py : 1.465548 dz2 : 0.023158 d : 0.075294 dxz : 0.021924 dyz : 0.009323 dx2y2 : 0.010391 dxy : 0.010497 13 C s : 2.944218 s : 2.944218 pz : 0.959068 p : 3.203487 px : 1.146720 py : 1.097699 dz2 : 0.020398 d : 0.095193 dxz : 0.018620 dyz : 0.027535 dx2y2 : 0.005346 dxy : 0.023294 14 C s : 2.748748 s : 2.748748 pz : 1.017671 p : 2.893992 px : 0.915680 py : 0.960640 dz2 : 0.035712 d : 0.145889 dxz : 0.056570 dyz : 0.017877 dx2y2 : 0.017348 dxy : 0.018382 15 C s : 2.895274 s : 2.895274 pz : 1.058356 p : 3.124349 px : 1.078418 py : 0.987575 dz2 : 0.025534 d : 0.088884 dxz : 0.032387 dyz : 0.010639 dx2y2 : 0.012425 dxy : 0.007900 16 C s : 2.734017 s : 2.734017 pz : 0.972069 p : 2.757468 px : 0.901873 py : 0.883526 dz2 : 0.048229 d : 0.180759 dxz : 0.054214 dyz : 0.022037 dx2y2 : 0.028210 dxy : 0.028069 17 C s : 2.820225 s : 2.820225 pz : 1.031133 p : 3.000279 px : 0.866933 py : 1.102213 dz2 : 0.010178 d : 0.113777 dxz : 0.038824 dyz : 0.023361 dx2y2 : 0.027129 dxy : 0.014285 18 C s : 2.820455 s : 2.820455 pz : 1.040485 p : 2.990719 px : 1.044805 py : 0.905429 dz2 : 0.022880 d : 0.116592 dxz : 0.008092 dyz : 0.038736 dx2y2 : 0.027227 dxy : 0.019656 19 N s : 3.043691 s : 3.043691 pz : 1.192140 p : 3.813346 px : 1.447379 py : 1.173827 dz2 : 0.021358 d : 0.075365 dxz : 0.009489 dyz : 0.022786 dx2y2 : 0.010306 dxy : 0.011426 20 C s : 2.734205 s : 2.734205 pz : 0.956955 p : 2.762345 px : 0.890563 py : 0.914827 dz2 : 0.045975 d : 0.180125 dxz : 0.021309 dyz : 0.056648 dx2y2 : 0.027927 dxy : 0.028266 21 C s : 2.896172 s : 2.896172 pz : 1.081759 p : 3.159934 px : 1.020346 py : 1.057829 dz2 : 0.022087 d : 0.090050 dxz : 0.009886 dyz : 0.034105 dx2y2 : 0.013573 dxy : 0.010398 22 C s : 2.817485 s : 2.817485 pz : 0.936484 p : 3.018333 px : 1.022163 py : 1.059685 dz2 : 0.032891 d : 0.143493 dxz : 0.020846 dyz : 0.053084 dx2y2 : 0.017043 dxy : 0.019629 23 C s : 2.899072 s : 2.899072 pz : 1.073186 p : 3.142608 px : 0.996755 py : 1.072667 dz2 : 0.028303 d : 0.090484 dxz : 0.014435 dyz : 0.029923 dx2y2 : 0.012866 dxy : 0.004957 24 C s : 2.747791 s : 2.747791 pz : 1.023613 p : 2.892864 px : 0.960875 py : 0.908376 dz2 : 0.033008 d : 0.146466 dxz : 0.017079 dyz : 0.057103 dx2y2 : 0.018399 dxy : 0.020876 25 C s : 2.820202 s : 2.820202 pz : 1.036790 p : 2.990846 px : 1.056401 py : 0.897655 dz2 : 0.021511 d : 0.116042 dxz : 0.009090 dyz : 0.039227 dx2y2 : 0.028386 dxy : 0.017827 26 C s : 2.898426 s : 2.898426 pz : 1.068664 p : 3.149316 px : 1.001750 py : 1.078902 dz2 : 0.024696 d : 0.090293 dxz : 0.004821 dyz : 0.029933 dx2y2 : 0.016145 dxy : 0.014697 27 C s : 2.894501 s : 2.894501 pz : 1.056172 p : 3.126326 px : 0.993096 py : 1.077059 dz2 : 0.023364 d : 0.088768 dxz : 0.010021 dyz : 0.032883 dx2y2 : 0.012660 dxy : 0.009840 28 C s : 2.734672 s : 2.734672 pz : 0.958010 p : 2.760917 px : 0.889154 py : 0.913754 dz2 : 0.046279 d : 0.179865 dxz : 0.022033 dyz : 0.057280 dx2y2 : 0.026969 dxy : 0.027304 29 N s : 3.043829 s : 3.043829 pz : 1.186257 p : 3.813272 px : 1.453886 py : 1.173129 dz2 : 0.021773 d : 0.075329 dxz : 0.009280 dyz : 0.023184 dx2y2 : 0.010053 dxy : 0.011039 30 C s : 2.943984 s : 2.943984 pz : 0.953844 p : 3.203314 px : 1.153354 py : 1.096117 dz2 : 0.022521 d : 0.095268 dxz : 0.015192 dyz : 0.028102 dx2y2 : 0.005973 dxy : 0.023481 31 C s : 2.747601 s : 2.747601 pz : 1.025515 p : 2.892820 px : 0.958907 py : 0.908398 dz2 : 0.033457 d : 0.146507 dxz : 0.017024 dyz : 0.057921 dx2y2 : 0.018037 dxy : 0.020068 32 C s : 2.894405 s : 2.894405 pz : 1.057577 p : 3.126537 px : 0.991891 py : 1.077069 dz2 : 0.023834 d : 0.088770 dxz : 0.009684 dyz : 0.033442 dx2y2 : 0.012563 dxy : 0.009248 33 C s : 2.817388 s : 2.817388 pz : 0.935213 p : 3.018562 px : 1.023636 py : 1.059713 dz2 : 0.032991 d : 0.143454 dxz : 0.021155 dyz : 0.053874 dx2y2 : 0.016662 dxy : 0.018773 34 C s : 2.898524 s : 2.898524 pz : 1.070021 p : 3.149379 px : 1.000401 py : 1.078957 dz2 : 0.025483 d : 0.090288 dxz : 0.004275 dyz : 0.030271 dx2y2 : 0.015907 dxy : 0.014352 35 C s : 2.896214 s : 2.896214 pz : 1.083160 p : 3.159935 px : 1.018956 py : 1.057819 dz2 : 0.022546 d : 0.090020 dxz : 0.009542 dyz : 0.034658 dx2y2 : 0.013429 dxy : 0.009844 36 C s : 2.899146 s : 2.899146 pz : 1.074949 p : 3.142524 px : 0.994933 py : 1.072642 dz2 : 0.028879 d : 0.090455 dxz : 0.014318 dyz : 0.030399 dx2y2 : 0.012336 dxy : 0.004522 37 H s : 0.852988 s : 0.852988 38 H s : 0.861779 s : 0.861779 39 H s : 0.861388 s : 0.861388 40 H s : 0.843200 s : 0.843200 41 H s : 0.851537 s : 0.851537 42 H s : 0.856226 s : 0.856226 43 H s : 0.851949 s : 0.851949 44 H s : 0.829798 s : 0.829798 45 H s : 0.827440 s : 0.827440 46 H s : 0.847611 s : 0.847611 47 H s : 0.824426 s : 0.824426 48 H s : 0.850910 s : 0.850910 49 H s : 0.854883 s : 0.854883 50 H s : 0.851596 s : 0.851596 51 H s : 0.851743 s : 0.851743 52 H s : 0.860460 s : 0.860460 53 H s : 0.860962 s : 0.860962 54 H s : 0.843416 s : 0.843416 55 H s : 0.823114 s : 0.823114 56 H s : 0.847359 s : 0.847359 57 H s : 0.851515 s : 0.851515 58 H s : 0.852043 s : 0.852043 59 H s : 0.854835 s : 0.854835 60 H s : 0.851649 s : 0.851649 61 H s : 0.860497 s : 0.860497 62 H s : 0.860986 s : 0.860986 63 H s : 0.843168 s : 0.843168 64 C s : 2.770772 s : 2.770772 pz : 0.789814 p : 2.661650 px : 1.079608 py : 0.792227 dz2 : 0.008892 d : 0.097890 dxz : 0.030994 dyz : 0.000280 dx2y2 : 0.026691 dxy : 0.031033 65 C s : 2.931890 s : 2.931890 pz : 1.147660 p : 3.320010 px : 1.025045 py : 1.147305 dz2 : 0.014652 d : 0.071075 dxz : 0.010500 dyz : 0.012337 dx2y2 : 0.021833 dxy : 0.011753 66 H s : 0.814017 s : 0.814017 67 H s : 0.813489 s : 0.813489 68 H s : 0.813774 s : 0.813774 SPIN 0 Fes : 0.014704 s : 0.014704 pz : 0.044059 p : 0.042810 px : 0.001142 py : -0.002391 dz2 : 0.677239 d : 3.827104 dxz : 0.673849 dyz : 0.679768 dx2y2 : 0.845082 dxy : 0.951167 f0 : 0.000482 f : 0.003304 f+1 : 0.001237 f-1 : 0.001111 f+2 : 0.000341 f-2 : 0.000008 f+3 : 0.000045 f-3 : 0.000079 g0 : 0.000020 g : 0.000043 g+1 : 0.000011 g-1 : 0.000009 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.011931 s : 0.011931 pz : 0.171839 p : 0.762979 px : 0.305526 py : 0.285614 dz2 : 0.004017 d : 0.008917 dxz : 0.002071 dyz : 0.002356 dx2y2 : 0.000228 dxy : 0.000244 f0 : 0.000414 f : 0.000897 f+1 : 0.000199 f-1 : 0.000217 f+2 : 0.000035 f-2 : 0.000032 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.014030 s : 0.014030 pz : 0.003240 p : 0.022561 px : 0.016439 py : 0.002881 dz2 : 0.001174 d : 0.008740 dxz : 0.002000 dyz : 0.000043 dx2y2 : 0.004529 dxy : 0.000995 f0 : -0.000012 f : -0.000029 f+1 : 0.000005 f-1 : -0.000002 f+2 : -0.000016 f-2 : 0.000004 f+3 : 0.000016 f-3 : -0.000024 3 N s : 0.013287 s : 0.013287 pz : 0.007525 p : 0.041776 px : 0.006127 py : 0.028124 dz2 : 0.000474 d : 0.008553 dxz : 0.000627 dyz : 0.003105 dx2y2 : 0.002742 dxy : 0.001604 f0 : 0.000121 f : 0.000472 f+1 : 0.000012 f-1 : 0.000091 f+2 : 0.000114 f-2 : 0.000025 f+3 : 0.000055 f-3 : 0.000054 4 N s : 0.014609 s : 0.014609 pz : 0.005941 p : 0.045092 px : 0.033057 py : 0.006094 dz2 : 0.000077 d : 0.008528 dxz : 0.002731 dyz : 0.000464 dx2y2 : 0.003516 dxy : 0.001740 f0 : 0.000098 f : 0.000494 f+1 : 0.000143 f-1 : 0.000017 f+2 : 0.000095 f-2 : 0.000013 f+3 : 0.000076 f-3 : 0.000052 5 N s : 0.013160 s : 0.013160 pz : 0.007852 p : 0.041738 px : 0.005690 py : 0.028196 dz2 : 0.000524 d : 0.008869 dxz : 0.000670 dyz : 0.003277 dx2y2 : 0.002700 dxy : 0.001700 f0 : 0.000121 f : 0.000485 f+1 : 0.000015 f-1 : 0.000096 f+2 : 0.000118 f-2 : 0.000026 f+3 : 0.000054 f-3 : 0.000055 6 N s : 0.003596 s : 0.003596 pz : 0.020169 p : 0.022139 px : 0.001065 py : 0.000905 dz2 : 0.001580 d : 0.001862 dxz : 0.000233 dyz : 0.000063 dx2y2 : 0.000019 dxy : -0.000034 f0 : 0.000026 f : 0.000012 f+1 : 0.000004 f-1 : -0.000006 f+2 : -0.000001 f-2 : -0.000001 f+3 : -0.000009 f-3 : -0.000000 7 C s : 0.000080 s : 0.000080 pz : 0.000020 p : 0.000147 px : 0.000130 py : -0.000002 dz2 : 0.000023 d : 0.000098 dxz : 0.000040 dyz : 0.000005 dx2y2 : 0.000024 dxy : 0.000005 8 C s : -0.000013 s : -0.000013 pz : 0.000060 p : 0.000270 px : 0.000022 py : 0.000189 dz2 : 0.000000 d : -0.000004 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000002 dxy : -0.000000 9 C s : 0.000080 s : 0.000080 pz : 0.000403 p : 0.000546 px : 0.000126 py : 0.000016 dz2 : 0.000010 d : 0.000123 dxz : 0.000024 dyz : 0.000043 dx2y2 : 0.000007 dxy : 0.000039 10 C s : 0.000553 s : 0.000553 pz : 0.000476 p : 0.001749 px : 0.000948 py : 0.000324 dz2 : 0.000060 d : 0.000249 dxz : 0.000006 dyz : 0.000070 dx2y2 : 0.000126 dxy : -0.000012 11 C s : 0.000016 s : 0.000016 pz : -0.000000 p : 0.000009 px : 0.000058 py : -0.000049 dz2 : -0.000003 d : 0.000022 dxz : 0.000006 dyz : 0.000001 dx2y2 : 0.000005 dxy : 0.000013 12 N s : 0.000722 s : 0.000722 pz : 0.000108 p : 0.003981 px : 0.000732 py : 0.003141 dz2 : 0.000003 d : 0.000265 dxz : 0.000170 dyz : 0.000002 dx2y2 : 0.000066 dxy : 0.000023 13 C s : 0.000062 s : 0.000062 pz : 0.000428 p : 0.000554 px : 0.000055 py : 0.000072 dz2 : 0.000008 d : 0.000108 dxz : 0.000040 dyz : 0.000026 dx2y2 : 0.000002 dxy : 0.000032 14 C s : 0.000040 s : 0.000040 pz : -0.000034 p : 0.000308 px : 0.000445 py : -0.000103 dz2 : 0.000560 d : 0.001290 dxz : 0.000278 dyz : 0.000053 dx2y2 : 0.000344 dxy : 0.000056 15 C s : 0.000052 s : 0.000052 pz : 0.000723 p : 0.001687 px : 0.000272 py : 0.000692 dz2 : 0.000004 d : 0.000076 dxz : 0.000083 dyz : 0.000000 dx2y2 : -0.000008 dxy : -0.000004 16 C s : -0.000030 s : -0.000030 pz : 0.001964 p : 0.003721 px : -0.000237 py : 0.001993 dz2 : 0.000280 d : 0.001649 dxz : 0.000955 dyz : 0.000122 dx2y2 : 0.000224 dxy : 0.000068 17 C s : -0.000110 s : -0.000110 pz : 0.000133 p : -0.000090 px : -0.000197 py : -0.000027 dz2 : -0.000018 d : 0.000585 dxz : 0.000455 dyz : 0.000044 dx2y2 : 0.000097 dxy : 0.000007 18 C s : -0.000103 s : -0.000103 pz : 0.000093 p : -0.000145 px : -0.000142 py : -0.000096 dz2 : -0.000016 d : 0.000489 dxz : 0.000088 dyz : 0.000334 dx2y2 : 0.000041 dxy : 0.000042 19 N s : 0.000644 s : 0.000644 pz : 0.000195 p : 0.003542 px : 0.002750 py : 0.000597 dz2 : 0.000002 d : 0.000264 dxz : 0.000004 dyz : 0.000176 dx2y2 : 0.000039 dxy : 0.000044 20 C s : -0.000045 s : -0.000045 pz : 0.001776 p : 0.004062 px : 0.002323 py : -0.000038 dz2 : 0.000145 d : 0.001468 dxz : 0.000113 dyz : 0.001039 dx2y2 : 0.000101 dxy : 0.000071 21 C s : 0.000068 s : 0.000068 pz : 0.000003 p : 0.000113 px : -0.000025 py : 0.000135 dz2 : 0.000012 d : 0.000094 dxz : 0.000007 dyz : 0.000047 dx2y2 : 0.000017 dxy : 0.000011 22 C s : 0.000547 s : 0.000547 pz : 0.000535 p : 0.001763 px : 0.000456 py : 0.000771 dz2 : 0.000067 d : 0.000220 dxz : 0.000048 dyz : 0.000009 dx2y2 : 0.000103 dxy : -0.000007 23 C s : -0.000010 s : -0.000010 pz : 0.000058 p : 0.000412 px : 0.000342 py : 0.000011 dz2 : 0.000001 d : -0.000006 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000004 dxy : -0.000001 24 C s : 0.000001 s : 0.000001 pz : -0.000072 p : 0.000159 px : -0.000206 py : 0.000437 dz2 : 0.000372 d : 0.001191 dxz : 0.000050 dyz : 0.000418 dx2y2 : 0.000256 dxy : 0.000095 25 C s : -0.000112 s : -0.000112 pz : 0.000078 p : -0.000128 px : -0.000124 py : -0.000082 dz2 : -0.000000 d : 0.000500 dxz : 0.000061 dyz : 0.000352 dx2y2 : 0.000052 dxy : 0.000036 26 C s : -0.000007 s : -0.000007 pz : -0.000008 p : -0.000085 px : -0.000074 py : -0.000004 dz2 : -0.000002 d : 0.000022 dxz : 0.000001 dyz : 0.000006 dx2y2 : 0.000002 dxy : 0.000014 27 C s : -0.000133 s : -0.000133 pz : 0.000690 p : 0.001317 px : 0.000727 py : -0.000100 dz2 : 0.000012 d : 0.000048 dxz : 0.000003 dyz : 0.000043 dx2y2 : -0.000011 dxy : 0.000001 28 C s : -0.000056 s : -0.000056 pz : 0.002049 p : 0.004160 px : 0.002174 py : -0.000063 dz2 : 0.000138 d : 0.001475 dxz : 0.000122 dyz : 0.001060 dx2y2 : 0.000101 dxy : 0.000055 29 N s : 0.000648 s : 0.000648 pz : 0.000151 p : 0.003603 px : 0.002839 py : 0.000613 dz2 : 0.000002 d : 0.000274 dxz : 0.000001 dyz : 0.000197 dx2y2 : 0.000043 dxy : 0.000031 30 C s : 0.000062 s : 0.000062 pz : 0.000476 p : 0.000572 px : 0.000027 py : 0.000069 dz2 : 0.000005 d : 0.000111 dxz : 0.000042 dyz : 0.000029 dx2y2 : 0.000002 dxy : 0.000032 31 C s : 0.000025 s : 0.000025 pz : -0.000084 p : 0.000265 px : -0.000125 py : 0.000474 dz2 : 0.000372 d : 0.001196 dxz : 0.000050 dyz : 0.000445 dx2y2 : 0.000258 dxy : 0.000071 32 C s : -0.000161 s : -0.000161 pz : 0.000702 p : 0.001268 px : 0.000704 py : -0.000138 dz2 : 0.000015 d : 0.000045 dxz : -0.000001 dyz : 0.000044 dx2y2 : -0.000011 dxy : -0.000001 33 C s : 0.000559 s : 0.000559 pz : 0.000563 p : 0.001758 px : 0.000414 py : 0.000782 dz2 : 0.000050 d : 0.000220 dxz : 0.000058 dyz : 0.000011 dx2y2 : 0.000111 dxy : -0.000010 34 C s : -0.000010 s : -0.000010 pz : -0.000010 p : -0.000121 px : -0.000106 py : -0.000005 dz2 : -0.000002 d : 0.000021 dxz : 0.000001 dyz : 0.000006 dx2y2 : 0.000001 dxy : 0.000014 35 C s : 0.000065 s : 0.000065 pz : 0.000001 p : 0.000087 px : -0.000049 py : 0.000135 dz2 : 0.000013 d : 0.000093 dxz : 0.000006 dyz : 0.000049 dx2y2 : 0.000017 dxy : 0.000008 36 C s : -0.000013 s : -0.000013 pz : 0.000051 p : 0.000372 px : 0.000308 py : 0.000012 dz2 : -0.000000 d : -0.000007 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000004 dxy : -0.000001 37 H s : 0.000307 s : 0.000307 38 H s : -0.000015 s : -0.000015 39 H s : -0.000012 s : -0.000012 40 H s : 0.000400 s : 0.000400 41 H s : 0.000038 s : 0.000038 42 H s : 0.000255 s : 0.000255 43 H s : 0.000211 s : 0.000211 44 H s : 0.000413 s : 0.000413 45 H s : 0.000463 s : 0.000463 46 H s : 0.000059 s : 0.000059 47 H s : 0.000002 s : 0.000002 48 H s : 0.000025 s : 0.000025 49 H s : 0.000204 s : 0.000204 50 H s : 0.000189 s : 0.000189 51 H s : 0.000274 s : 0.000274 52 H s : -0.000025 s : -0.000025 53 H s : -0.000002 s : -0.000002 54 H s : 0.000101 s : 0.000101 55 H s : 0.000050 s : 0.000050 56 H s : 0.000176 s : 0.000176 57 H s : 0.000034 s : 0.000034 58 H s : 0.000181 s : 0.000181 59 H s : 0.000236 s : 0.000236 60 H s : 0.000275 s : 0.000275 61 H s : -0.000024 s : -0.000024 62 H s : 0.000001 s : 0.000001 63 H s : 0.000061 s : 0.000061 64 C s : 0.000818 s : 0.000818 pz : -0.001452 p : -0.000146 px : 0.001774 py : -0.000468 dz2 : 0.000084 d : 0.000561 dxz : 0.000128 dyz : 0.000000 dx2y2 : 0.000234 dxy : 0.000114 65 C s : 0.000252 s : 0.000252 pz : 0.000088 p : 0.000804 px : 0.000590 py : 0.000126 dz2 : -0.000004 d : -0.000065 dxz : -0.000042 dyz : -0.000007 dx2y2 : 0.000006 dxy : -0.000018 66 H s : -0.000135 s : -0.000135 67 H s : -0.000040 s : -0.000040 68 H s : -0.000042 s : -0.000042 ***************************** * 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 25.3442 26.0000 0.6558 6.8368 3.5702 3.2666 1 O 8.7601 8.0000 -0.7601 2.0407 1.7985 0.2422 2 N 7.4551 7.0000 -0.4551 2.8430 2.8415 0.0015 3 N 7.4361 7.0000 -0.4361 2.9597 2.9567 0.0030 4 N 7.3999 7.0000 -0.3999 2.9751 2.9713 0.0038 5 N 7.4396 7.0000 -0.4396 2.9781 2.9751 0.0030 6 N 7.8558 7.0000 -0.8558 3.3691 3.3685 0.0007 7 C 6.2091 6.0000 -0.2091 3.7736 3.7736 0.0000 8 C 6.0870 6.0000 -0.0870 3.7750 3.7750 0.0000 9 C 6.2027 6.0000 -0.2027 3.8197 3.8197 0.0000 10 C 5.8140 6.0000 0.1860 3.7432 3.7432 0.0000 11 C 6.0823 6.0000 -0.0823 3.7269 3.7269 0.0000 12 N 7.2467 7.0000 -0.2467 3.4347 3.4347 0.0000 13 C 6.2071 6.0000 -0.2071 3.8175 3.8175 0.0000 14 C 5.8076 6.0000 0.1924 3.9233 3.9233 0.0000 15 C 6.1589 6.0000 -0.1589 3.7327 3.7327 0.0000 16 C 5.7696 6.0000 0.2304 4.0361 4.0361 0.0000 17 C 5.8201 6.0000 0.1799 3.8474 3.8474 0.0000 18 C 5.7990 6.0000 0.2010 3.8944 3.8944 0.0000 19 N 7.2438 7.0000 -0.2438 3.4378 3.4378 0.0000 20 C 5.7845 6.0000 0.2155 4.0255 4.0255 0.0000 21 C 6.2066 6.0000 -0.2066 3.7753 3.7753 0.0000 22 C 5.8167 6.0000 0.1833 3.7508 3.7508 0.0000 23 C 6.0872 6.0000 -0.0872 3.7773 3.7773 0.0000 24 C 5.7824 6.0000 0.2176 3.9176 3.9176 0.0000 25 C 5.7844 6.0000 0.2156 3.9015 3.9015 0.0000 26 C 6.0757 6.0000 -0.0757 3.7450 3.7450 0.0000 27 C 6.1685 6.0000 -0.1685 3.7356 3.7356 0.0000 28 C 5.7789 6.0000 0.2211 4.0234 4.0234 0.0000 29 N 7.2431 7.0000 -0.2431 3.4375 3.4375 0.0000 30 C 6.2052 6.0000 -0.2052 3.8180 3.8180 0.0000 31 C 5.7798 6.0000 0.2202 3.9137 3.9137 0.0000 32 C 6.1682 6.0000 -0.1682 3.7358 3.7358 0.0000 33 C 5.8164 6.0000 0.1836 3.7489 3.7489 0.0000 34 C 6.0773 6.0000 -0.0773 3.7431 3.7431 0.0000 35 C 6.2069 6.0000 -0.2069 3.7751 3.7751 0.0000 36 C 6.0878 6.0000 -0.0878 3.7759 3.7759 0.0000 37 H 0.9126 1.0000 0.0874 0.9630 0.9630 0.0000 38 H 0.9033 1.0000 0.0967 0.9512 0.9512 0.0000 39 H 0.9026 1.0000 0.0974 0.9506 0.9506 0.0000 40 H 0.8982 1.0000 0.1018 0.9837 0.9837 0.0000 41 H 0.8237 1.0000 0.1763 0.9563 0.9563 0.0000 42 H 0.8388 1.0000 0.1612 0.9469 0.9469 0.0000 43 H 0.8304 1.0000 0.1696 0.9477 0.9477 0.0000 44 H 0.8448 1.0000 0.1552 0.9592 0.9592 0.0000 45 H 0.8382 1.0000 0.1618 0.9590 0.9590 0.0000 46 H 0.8611 1.0000 0.1389 0.9547 0.9547 0.0000 47 H 0.8558 1.0000 0.1442 0.9665 0.9665 0.0000 48 H 0.8208 1.0000 0.1792 0.9530 0.9530 0.0000 49 H 0.8359 1.0000 0.1641 0.9463 0.9463 0.0000 50 H 0.8297 1.0000 0.1703 0.9469 0.9469 0.0000 51 H 0.9098 1.0000 0.0902 0.9626 0.9626 0.0000 52 H 0.8999 1.0000 0.1001 0.9506 0.9506 0.0000 53 H 0.9054 1.0000 0.0946 0.9516 0.9516 0.0000 54 H 0.8899 1.0000 0.1101 0.9729 0.9729 0.0000 55 H 0.8548 1.0000 0.1452 0.9661 0.9661 0.0000 56 H 0.8651 1.0000 0.1349 0.9600 0.9600 0.0000 57 H 0.8220 1.0000 0.1780 0.9552 0.9552 0.0000 58 H 0.8310 1.0000 0.1690 0.9471 0.9471 0.0000 59 H 0.8361 1.0000 0.1639 0.9464 0.9464 0.0000 60 H 0.9090 1.0000 0.0910 0.9624 0.9624 0.0000 61 H 0.9001 1.0000 0.0999 0.9507 0.9507 0.0000 62 H 0.9048 1.0000 0.0952 0.9516 0.9516 0.0000 63 H 0.8888 1.0000 0.1112 0.9732 0.9732 0.0000 64 C 5.7626 6.0000 0.2374 3.8440 3.8440 0.0001 65 C 6.2095 6.0000 -0.2095 3.8982 3.8982 0.0000 66 H 0.8020 1.0000 0.1980 0.9400 0.9400 0.0000 67 H 0.8022 1.0000 0.1978 0.9398 0.9398 0.0000 68 H 0.8028 1.0000 0.1972 0.9402 0.9402 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7478 B( 0-Fe, 2-N ) : 0.2499 B( 0-Fe, 3-N ) : 0.3885 B( 0-Fe, 4-N ) : 0.3791 B( 0-Fe, 5-N ) : 0.4017 B( 2-N , 64-C ) : 2.5572 B( 3-N , 20-C ) : 1.3919 B( 3-N , 24-C ) : 1.1612 B( 4-N , 14-C ) : 1.1342 B( 4-N , 16-C ) : 1.4325 B( 5-N , 28-C ) : 1.3947 B( 5-N , 31-C ) : 1.1607 B( 6-N , 17-C ) : 0.9270 B( 6-N , 18-C ) : 1.0123 B( 6-N , 25-C ) : 1.0198 B( 7-C , 8-C ) : 1.3767 B( 7-C , 10-C ) : 1.2817 B( 7-C , 15-C ) : 0.1084 B( 7-C , 37-H ) : 0.9842 B( 8-C , 11-C ) : 1.3205 B( 8-C , 38-H ) : 0.9634 B( 9-C , 12-N ) : 0.9685 B( 9-C , 41-H ) : 0.9325 B( 9-C , 42-H ) : 0.9436 B( 9-C , 43-H ) : 0.9378 B( 10-C , 12-N ) : 1.1007 B( 10-C , 14-C ) : 1.2321 B( 11-C , 15-C ) : 1.3466 B( 11-C , 39-H ) : 0.9628 B( 12-N , 16-C ) : 1.2204 B( 13-C , 19-N ) : 0.9622 B( 13-C , 48-H ) : 0.9345 B( 13-C , 49-H ) : 0.9430 B( 13-C , 50-H ) : 0.9374 B( 14-C , 15-C ) : 1.3567 B( 15-C , 40-H ) : 0.9444 B( 16-C , 17-C ) : 1.1074 B( 17-C , 44-H ) : 0.8239 B( 17-C , 45-H ) : 0.8221 B( 18-C , 20-C ) : 1.1322 B( 18-C , 46-H ) : 0.8547 B( 18-C , 47-H ) : 0.8066 B( 19-N , 20-C ) : 1.2252 B( 19-N , 22-C ) : 1.1047 B( 21-C , 22-C ) : 1.2841 B( 21-C , 23-C ) : 1.3787 B( 21-C , 27-C ) : 0.1091 B( 21-C , 51-H ) : 0.9825 B( 22-C , 24-C ) : 1.2269 B( 23-C , 26-C ) : 1.3200 B( 23-C , 52-H ) : 0.9626 B( 24-C , 27-C ) : 1.3418 B( 25-C , 28-C ) : 1.1313 B( 25-C , 55-H ) : 0.8085 B( 25-C , 56-H ) : 0.8467 B( 26-C , 27-C ) : 1.3600 B( 26-C , 53-H ) : 0.9617 B( 27-C , 54-H ) : 0.9465 B( 28-C , 29-N ) : 1.2245 B( 29-N , 30-C ) : 0.9626 B( 29-N , 33-C ) : 1.1051 B( 30-C , 57-H ) : 0.9338 B( 30-C , 58-H ) : 0.9382 B( 30-C , 59-H ) : 0.9427 B( 31-C , 32-C ) : 1.3421 B( 31-C , 33-C ) : 1.2257 B( 32-C , 34-C ) : 1.3595 B( 32-C , 35-C ) : 0.1090 B( 32-C , 63-H ) : 0.9466 B( 33-C , 35-C ) : 1.2836 B( 34-C , 36-C ) : 1.3177 B( 34-C , 62-H ) : 0.9628 B( 35-C , 36-C ) : 1.3791 B( 35-C , 60-H ) : 0.9834 B( 36-C , 61-H ) : 0.9630 B( 64-C , 65-C ) : 1.1670 B( 65-C , 66-H ) : 0.8993 B( 65-C , 67-H ) : 0.8994 B( 65-C , 68-H ) : 0.8991 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 0 sec Total time .... 60.139 sec Sum of individual times .... 56.863 sec ( 94.6%) Fock matrix formation .... 50.607 sec ( 84.2%) Split-RI-J .... 4.700 sec ( 9.3% of F) Chain of spheres X .... 40.475 sec ( 80.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.801 sec ( 5.5% of F) Basis function eval. .... 0.313 sec ( 11.2% of XC) Density eval. .... 0.749 sec ( 26.7% of XC) XC-Functional eval. .... 0.032 sec ( 1.1% of XC) XC-Potential eval. .... 0.939 sec ( 33.5% of XC) Diagonalization .... 0.398 sec ( 0.7%) Density matrix formation .... 0.083 sec ( 0.1%) Population analysis .... 0.467 sec ( 0.8%) Initial guess .... 0.592 sec ( 1.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.453 sec ( 0.8%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.390 sec ( 0.6%) Grid generation .... 4.326 sec ( 7.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2895.773607689068 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 001_Freq_O-.gbw Electron density file ... 001_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-1.306708, -0.037354 -0.330598) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 2.37849 -0.53253 12.51111 Nuclear contribution : -0.09033 0.76019 -21.41506 ----------------------------------------- Total Dipole Moment : 2.28816 0.22766 -8.90395 ----------------------------------------- Magnitude (a.u.) : 9.19608 Magnitude (Debye) : 23.37457 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004011 0.002805 0.002278 Rotational constants in MHz : 120.234320 84.089916 68.278232 Dipole components along the rotational axes: x,y,z [a.u.] : -0.371031 4.154216 -8.195892 x,y,z [Debye]: -0.943087 10.559178 -20.832303 ************************************************************ * 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 ... 69 Basis set dimensions ... 758 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 539.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.9 sec) IBatch 2 (of 2): done ( 40.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 32.9 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 3.6 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 4.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 215.2 sec) Exchange-correlation integral derivatives ... done ( 254.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 7.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 554.1 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 9.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.5 sec) Transforming and finalizing RHSs ... done ( 37.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.047725067284 CP-SCF ITERATION 2: 0.002314809790 CP-SCF ITERATION 3: 0.000441833927 CP-SCF ITERATION 4: 0.000215602768 CP-SCF ITERATION 5: 0.000031505501 CP-SCF ITERATION 6: 0.000004920815 CP-SCF ITERATION 7: 0.000001206068 CP-SCF ITERATION 8: 0.000000200610 CP-SCF ITERATION 9: 0.000000040306 CP-SCF ITERATION 10: 0.000000010023 CP-SCF ITERATION 11: 0.000000009974 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.026704841778 CP-SCF ITERATION 2: 0.001778206264 CP-SCF ITERATION 3: 0.000284671305 CP-SCF ITERATION 4: 0.000045950324 CP-SCF ITERATION 5: 0.000010050909 CP-SCF ITERATION 6: 0.000001629010 CP-SCF ITERATION 7: 0.000000263419 CP-SCF ITERATION 8: 0.000000090084 CP-SCF ITERATION 9: 0.000000014971 CP-SCF ITERATION 10: 0.000000009883 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.015455165804 CP-SCF ITERATION 2: 0.002026920919 CP-SCF ITERATION 3: 0.000351180934 CP-SCF ITERATION 4: 0.000042956719 CP-SCF ITERATION 5: 0.000003635321 CP-SCF ITERATION 6: 0.000000721200 CP-SCF ITERATION 7: 0.000000133145 CP-SCF ITERATION 8: 0.000000032355 CP-SCF ITERATION 9: 0.000000009447 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001892489322 CP-SCF ITERATION 2: 0.000442632783 CP-SCF ITERATION 3: 0.000075077814 CP-SCF ITERATION 4: 0.000001413546 CP-SCF ITERATION 5: 0.000000356147 CP-SCF ITERATION 6: 0.000000018085 CP-SCF ITERATION 7: 0.000000004437 ... done ( 5105.5 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 ( 9.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.5 sec) 2nd integral derivative contribs (RI) ... done ( 770.9 sec) Exchange-correlation Hessian ... done ( 79.3 sec) Dipol derivatives ... done ( 31.8 sec) Total SCF Hessian time: 0 days 2 hours 12 min 23 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3704.9 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -114.02 cm**-1 ***imaginary mode*** 7: -102.30 cm**-1 ***imaginary mode*** 8: -101.73 cm**-1 ***imaginary mode*** 9: -94.19 cm**-1 ***imaginary mode*** 10: -28.89 cm**-1 ***imaginary mode*** 11: -17.01 cm**-1 ***imaginary mode*** 12: -2.39 cm**-1 ***imaginary mode*** 13: 7.77 cm**-1 14: 15.93 cm**-1 15: 44.34 cm**-1 16: 44.93 cm**-1 17: 46.00 cm**-1 18: 61.52 cm**-1 19: 82.36 cm**-1 20: 102.93 cm**-1 21: 109.22 cm**-1 22: 110.95 cm**-1 23: 128.95 cm**-1 24: 129.65 cm**-1 25: 136.38 cm**-1 26: 142.03 cm**-1 27: 144.30 cm**-1 28: 149.49 cm**-1 29: 155.21 cm**-1 30: 162.01 cm**-1 31: 168.10 cm**-1 32: 173.37 cm**-1 33: 203.86 cm**-1 34: 218.96 cm**-1 35: 236.51 cm**-1 36: 248.18 cm**-1 37: 266.51 cm**-1 38: 272.15 cm**-1 39: 279.78 cm**-1 40: 296.50 cm**-1 41: 306.12 cm**-1 42: 314.90 cm**-1 43: 317.71 cm**-1 44: 321.60 cm**-1 45: 326.01 cm**-1 46: 326.95 cm**-1 47: 372.79 cm**-1 48: 403.00 cm**-1 49: 414.97 cm**-1 50: 417.42 cm**-1 51: 446.10 cm**-1 52: 450.34 cm**-1 53: 454.85 cm**-1 54: 483.19 cm**-1 55: 515.79 cm**-1 56: 526.39 cm**-1 57: 541.98 cm**-1 58: 576.92 cm**-1 59: 577.82 cm**-1 60: 580.66 cm**-1 61: 599.27 cm**-1 62: 599.74 cm**-1 63: 600.60 cm**-1 64: 600.78 cm**-1 65: 616.73 cm**-1 66: 627.53 cm**-1 67: 666.03 cm**-1 68: 669.84 cm**-1 69: 688.29 cm**-1 70: 697.78 cm**-1 71: 704.98 cm**-1 72: 713.72 cm**-1 73: 761.23 cm**-1 74: 762.00 cm**-1 75: 762.85 cm**-1 76: 783.49 cm**-1 77: 787.32 cm**-1 78: 790.45 cm**-1 79: 791.51 cm**-1 80: 803.38 cm**-1 81: 803.60 cm**-1 82: 804.52 cm**-1 83: 883.39 cm**-1 84: 883.72 cm**-1 85: 885.25 cm**-1 86: 906.68 cm**-1 87: 907.68 cm**-1 88: 917.01 cm**-1 89: 920.82 cm**-1 90: 933.80 cm**-1 91: 941.21 cm**-1 92: 949.68 cm**-1 93: 953.34 cm**-1 94: 964.21 cm**-1 95: 964.55 cm**-1 96: 967.00 cm**-1 97: 973.49 cm**-1 98: 973.57 cm**-1 99: 994.33 cm**-1 100: 1008.05 cm**-1 101: 1008.46 cm**-1 102: 1009.65 cm**-1 103: 1010.25 cm**-1 104: 1020.13 cm**-1 105: 1027.63 cm**-1 106: 1028.94 cm**-1 107: 1030.45 cm**-1 108: 1109.05 cm**-1 109: 1110.11 cm**-1 110: 1110.96 cm**-1 111: 1124.69 cm**-1 112: 1127.00 cm**-1 113: 1127.28 cm**-1 114: 1128.19 cm**-1 115: 1128.76 cm**-1 116: 1130.35 cm**-1 117: 1142.59 cm**-1 118: 1143.19 cm**-1 119: 1144.88 cm**-1 120: 1164.59 cm**-1 121: 1169.40 cm**-1 122: 1198.40 cm**-1 123: 1199.91 cm**-1 124: 1200.53 cm**-1 125: 1249.49 cm**-1 126: 1266.42 cm**-1 127: 1268.92 cm**-1 128: 1269.50 cm**-1 129: 1308.42 cm**-1 130: 1313.58 cm**-1 131: 1318.50 cm**-1 132: 1321.19 cm**-1 133: 1333.91 cm**-1 134: 1346.34 cm**-1 135: 1355.64 cm**-1 136: 1370.90 cm**-1 137: 1375.74 cm**-1 138: 1383.36 cm**-1 139: 1385.84 cm**-1 140: 1386.13 cm**-1 141: 1390.81 cm**-1 142: 1393.06 cm**-1 143: 1412.95 cm**-1 144: 1419.74 cm**-1 145: 1421.16 cm**-1 146: 1422.09 cm**-1 147: 1424.53 cm**-1 148: 1430.87 cm**-1 149: 1432.21 cm**-1 150: 1435.64 cm**-1 151: 1442.04 cm**-1 152: 1442.18 cm**-1 153: 1442.43 cm**-1 154: 1446.73 cm**-1 155: 1453.86 cm**-1 156: 1454.50 cm**-1 157: 1457.59 cm**-1 158: 1488.21 cm**-1 159: 1490.50 cm**-1 160: 1493.40 cm**-1 161: 1527.36 cm**-1 162: 1527.64 cm**-1 163: 1527.86 cm**-1 164: 1544.43 cm**-1 165: 1544.86 cm**-1 166: 1550.41 cm**-1 167: 1558.17 cm**-1 168: 1562.67 cm**-1 169: 1570.90 cm**-1 170: 1660.72 cm**-1 171: 1660.91 cm**-1 172: 1661.15 cm**-1 173: 1688.59 cm**-1 174: 1688.87 cm**-1 175: 1690.48 cm**-1 176: 2375.39 cm**-1 177: 3021.14 cm**-1 178: 3024.43 cm**-1 179: 3031.73 cm**-1 180: 3040.46 cm**-1 181: 3046.36 cm**-1 182: 3047.09 cm**-1 183: 3048.00 cm**-1 184: 3076.78 cm**-1 185: 3087.73 cm**-1 186: 3093.92 cm**-1 187: 3136.39 cm**-1 188: 3139.36 cm**-1 189: 3139.72 cm**-1 190: 3144.92 cm**-1 191: 3148.63 cm**-1 192: 3178.44 cm**-1 193: 3180.21 cm**-1 194: 3180.44 cm**-1 195: 3181.48 cm**-1 196: 3185.69 cm**-1 197: 3187.16 cm**-1 198: 3191.89 cm**-1 199: 3193.21 cm**-1 200: 3194.31 cm**-1 201: 3205.32 cm**-1 202: 3206.57 cm**-1 203: 3206.75 cm**-1 204: 3208.91 cm**-1 205: 3209.88 cm**-1 206: 3210.11 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 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-0.000001 -0.000008 193 0.000000 -0.000000 -0.000002 194 0.000000 -0.000000 -0.000000 195 0.000003 -0.000003 0.000005 196 -0.000001 -0.000000 0.000000 197 0.000004 -0.000002 -0.000000 198 0.000013 -0.000007 0.000014 199 0.000003 0.000005 -0.000015 200 -0.000001 -0.000005 0.000016 201 -0.000002 -0.000003 0.000009 202 -0.000010 0.000007 -0.000009 203 -0.000040 0.000025 -0.000024 204 0.000008 -0.000005 0.000006 205 0.000020 -0.000012 0.000024 206 0.000004 -0.000002 0.000007 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 13: 7.77 0.808371 ( -0.576845 -0.651262 -0.226889) 14: 15.93 3.631024 ( -0.101395 1.902765 0.015079) 15: 44.34 1.189170 ( 1.032449 0.284093 0.206182) 16: 44.93 2.038365 ( 0.606094 -1.274204 0.217757) 17: 46.00 1.970888 ( 0.107440 1.398534 -0.058727) 18: 61.52 1.383379 ( -0.556734 0.306361 0.989732) 19: 82.36 11.836561 ( -3.309703 -0.190301 0.919899) 20: 102.93 8.924291 ( 0.775442 -2.840348 0.505377) 21: 109.22 5.318672 ( 0.598673 1.975253 1.028902) 22: 110.95 0.643262 ( 0.045583 -0.712528 0.365360) 23: 128.95 1.866844 ( 0.309762 -1.329945 0.046224) 24: 129.65 1.327644 ( 0.022467 1.151831 0.020570) 25: 136.38 0.243082 ( -0.287784 -0.153267 0.369827) 26: 142.03 2.283034 ( 0.049348 1.504831 0.126814) 27: 144.30 3.211843 ( 0.163840 -1.781947 0.098313) 28: 149.49 10.384510 ( -3.169895 -0.202385 -0.543428) 29: 155.21 8.836104 ( 0.300895 2.957018 -0.040152) 30: 162.01 11.173727 ( -3.335987 0.194806 -0.083474) 31: 168.10 12.669737 ( 0.078758 -3.558538 0.018486) 32: 173.37 2.248372 ( -1.065258 -0.292663 -1.013876) 33: 203.86 112.444674 ( 10.504384 -0.067504 1.448462) 34: 218.96 21.722811 ( -4.316556 -0.215234 1.744657) 35: 236.51 103.858495 ( 0.069860 10.190752 -0.046691) 36: 248.18 7.825050 ( 2.018656 0.110456 1.933360) 37: 266.51 5.400446 ( 2.268436 0.305222 -0.401852) 38: 272.15 39.269914 ( -0.111458 -6.265549 -0.019725) 39: 279.78 21.971119 ( 4.685789 -0.117114 0.027989) 40: 296.50 7.226834 ( 0.212688 -2.679730 -0.025384) 41: 306.12 0.209551 ( -0.255042 -0.370610 -0.084576) 42: 314.90 11.164028 ( -2.790986 -1.831753 -0.138230) 43: 317.71 21.589121 ( 1.257255 -4.463006 0.300009) 44: 321.60 0.061667 ( -0.085600 0.231039 -0.031003) 45: 326.01 0.275976 ( -0.523964 0.014183 0.035162) 46: 326.95 0.987594 ( -0.296998 -0.946488 -0.059561) 47: 372.79 29.882117 ( -2.551187 -0.166725 -4.831745) 48: 403.00 1.388527 ( 0.032815 0.262707 1.148231) 49: 414.97 4.933262 ( -0.000331 2.220288 -0.059843) 50: 417.42 6.005384 ( 2.054288 -0.456910 -1.255594) 51: 446.10 7.256272 ( 0.258259 2.681243 0.022603) 52: 450.34 1.954183 ( 0.070709 1.392062 -0.106518) 53: 454.85 11.336077 ( -3.323002 0.150658 -0.520611) 54: 483.19 0.212995 ( -0.050473 -0.416884 0.191456) 55: 515.79 10.341933 ( 0.355861 -3.192985 0.141934) 56: 526.39 7.595823 ( 2.459132 0.634931 1.070213) 57: 541.98 22.628684 ( 1.619660 -0.082380 4.471979) 58: 576.92 4.930370 ( -0.088243 -2.217210 0.080999) 59: 577.82 0.826115 ( 0.123272 -0.171777 -0.883975) 60: 580.66 1.645160 ( 1.236499 -0.068916 -0.333886) 61: 599.27 0.701851 ( -0.438261 0.269423 0.661203) 62: 599.74 1.580219 ( -0.991837 -0.199852 0.746015) 63: 600.60 0.717541 ( 0.169688 -0.681783 0.473201) 64: 600.78 0.817795 ( 0.320876 0.293037 0.793072) 65: 616.73 0.410579 ( 0.436808 -0.109184 0.455913) 66: 627.53 0.010460 ( -0.017980 -0.004721 -0.100568) 67: 666.03 0.358141 ( 0.001448 -0.597918 0.025152) 68: 669.84 0.583428 ( 0.002094 0.762773 0.040010) 69: 688.29 0.723202 ( -0.478819 -0.006308 -0.702776) 70: 697.78 2.193397 ( -1.378599 0.474867 0.259545) 71: 704.98 2.523499 ( -0.441756 -1.515378 0.178827) 72: 713.72 3.798190 ( 0.950285 0.006954 -1.701499) 73: 761.23 15.794285 ( 2.104506 3.304375 0.668166) 74: 762.00 191.091131 (-13.591083 1.581625 -1.967752) 75: 762.85 85.635214 ( -1.155187 -9.176684 -0.298716) 76: 783.49 4.713217 ( -2.170710 -0.035035 -0.002758) 77: 787.32 9.955854 ( 2.902050 -0.334888 1.192397) 78: 790.45 176.061996 ( 0.664241 -1.271912 13.191020) 79: 791.51 41.746735 ( -0.561890 -5.416704 -3.477115) 80: 803.38 0.373883 ( 0.101424 -0.071275 -0.598762) 81: 803.60 0.557031 ( -0.299097 -0.015469 0.683617) 82: 804.52 0.170090 ( 0.166015 -0.104645 0.362737) 83: 883.39 0.084545 ( 0.218070 0.049849 0.185756) 84: 883.72 0.922822 ( -0.795547 0.076752 -0.532951) 85: 885.25 0.583114 ( -0.138369 -0.708599 -0.248706) 86: 906.68 7.768770 ( -0.270760 2.730244 0.491149) 87: 907.68 48.716309 ( 1.403876 -0.138450 6.835662) 88: 917.01 50.363174 ( 4.736207 0.458679 5.265086) 89: 920.82 7.299721 ( 2.322504 0.069598 1.378714) 90: 933.80 26.350065 ( -0.039920 -5.132454 0.079911) 91: 941.21 20.465090 ( 1.141764 -0.168792 -4.374126) 92: 949.68 3.431313 ( -0.035764 -1.404965 1.206693) 93: 953.34 1.523963 ( -0.011537 0.164281 1.223455) 94: 964.21 1.256491 ( 1.079894 -0.168915 0.248571) 95: 964.55 4.674225 ( 2.088879 -0.245095 0.500736) 96: 967.00 2.097998 ( -0.303123 -1.415025 0.061788) 97: 973.49 55.649843 ( -0.283727 -7.413872 0.777070) 98: 973.57 11.746411 ( -1.094899 -3.240511 0.216086) 99: 994.33 52.841776 ( -4.653257 0.886356 5.513923) 100: 1008.05 0.273176 ( 0.278902 -0.402585 -0.182525) 101: 1008.46 0.140923 ( 0.363140 0.052213 -0.079540) 102: 1009.65 0.345088 ( 0.327547 0.454972 -0.175503) 103: 1010.25 13.911587 ( 0.326506 0.116911 3.713666) 104: 1020.13 15.758421 ( -0.144017 3.959793 -0.240254) 105: 1027.63 11.468888 ( 2.694769 -1.711699 -1.130131) 106: 1028.94 37.216683 ( -2.038046 -4.195188 3.932359) 107: 1030.45 34.059846 ( -1.322788 2.692612 5.005988) 108: 1109.05 0.401699 ( 0.017021 -0.159634 -0.613128) 109: 1110.11 1.299441 ( -0.014930 0.572808 -0.985449) 110: 1110.96 2.888834 ( 0.027936 -0.291158 -1.674300) 111: 1124.69 8.948605 ( 2.273119 -0.405412 1.901887) 112: 1127.00 25.623963 ( 0.107835 -5.049263 0.342463) 113: 1127.28 13.768510 ( 0.779075 -2.619410 -2.510029) 114: 1128.19 8.904059 ( 1.222908 -2.682460 0.461482) 115: 1128.76 18.673022 ( 3.634843 2.149389 0.917094) 116: 1130.35 9.352508 ( -0.485010 1.539590 -2.597487) 117: 1142.59 17.927905 ( -3.418545 2.489845 0.205249) 118: 1143.19 23.512915 ( 2.142425 4.340129 0.293615) 119: 1144.88 6.602988 ( 0.945714 -0.546651 2.325895) 120: 1164.59 27.431141 ( -0.148154 -5.235216 -0.041325) 121: 1169.40 22.120664 ( 4.695433 0.221924 0.155972) 122: 1198.40 0.678985 ( -0.578929 0.131786 0.571366) 123: 1199.91 1.848692 ( 0.137721 -1.350139 0.082766) 124: 1200.53 0.160227 ( -0.239449 -0.261935 0.185150) 125: 1249.49 0.272307 ( -0.010123 0.518380 -0.059053) 126: 1266.42 2.949022 ( -0.697375 -0.042814 -1.568712) 127: 1268.92 10.674960 ( -0.672501 0.595422 3.141365) 128: 1269.50 16.702224 ( -1.175663 -0.518480 3.879590) 129: 1308.42 42.451152 ( -6.279633 -0.339302 1.703596) 130: 1313.58 8.921227 ( -0.027190 -0.311331 -2.970448) 131: 1318.50 30.146055 ( -0.500111 -5.409953 0.792686) 132: 1321.19 49.146257 ( -3.766906 -0.062031 5.912092) 133: 1333.91 50.327824 ( -0.155849 7.049256 0.782004) 134: 1346.34 6.217763 ( -2.362390 -0.725885 -0.331610) 135: 1355.64 92.926646 ( 9.107221 -3.097576 0.624657) 136: 1370.90 212.496846 ( -1.722926 -14.473914 -0.184925) 137: 1375.74 11.413785 ( -3.079835 -0.667288 -1.217839) 138: 1383.36 0.968447 ( 0.189694 -0.962637 -0.076108) 139: 1385.84 3.415296 ( -1.784507 0.089914 0.471959) 140: 1386.13 26.496507 ( -0.437132 3.482130 3.765659) 141: 1390.81 26.264946 ( 0.288162 -3.693736 3.540935) 142: 1393.06 13.167331 ( -0.585481 0.279213 -3.570236) 143: 1412.95 4.630444 ( 1.796642 0.733490 -0.929791) 144: 1419.74 4.319341 ( 0.230575 1.753291 1.091854) 145: 1421.16 8.605054 ( 1.039257 1.236114 -2.448881) 146: 1422.09 4.274158 ( -0.827690 0.731221 1.747685) 147: 1424.53 23.127725 ( 2.716320 -2.215093 3.292825) 148: 1430.87 34.795022 ( 5.647943 -1.616471 -0.531772) 149: 1432.21 30.849938 ( -4.167478 -3.604782 0.698288) 150: 1435.64 15.723180 ( 1.649764 -3.472241 0.972110) 151: 1442.04 31.241003 ( -0.682262 5.526316 0.485133) 152: 1442.18 86.137608 ( -5.520834 0.178489 7.458293) 153: 1442.43 23.274208 ( -2.141682 -3.434610 2.625046) 154: 1446.73 36.155839 ( 1.333468 -1.473302 -5.675129) 155: 1453.86 2.778692 ( 0.213881 -1.489631 -0.716901) 156: 1454.50 9.998688 ( 2.121054 -0.642151 -2.255539) 157: 1457.59 40.712064 ( -1.691869 -0.637761 6.119061) 158: 1488.21 80.498063 ( 8.808281 -1.431408 -0.929147) 159: 1490.50 199.540326 ( -1.246692 -14.060134 0.546551) 160: 1493.40 82.422104 ( -5.420915 0.863312 7.231215) 161: 1527.36 8.419807 ( 0.205481 -0.133266 -2.891336) 162: 1527.64 9.326187 ( 0.393238 0.089566 -3.027132) 163: 1527.86 51.331409 ( -1.101801 -0.063326 7.079084) 164: 1544.43 112.679871 ( 3.612493 -9.973876 -0.389306) 165: 1544.86 84.653276 ( -6.572428 -6.438669 -0.002336) 166: 1550.41 343.237855 ( -2.254498 0.126305 -18.388560) 167: 1558.17 14.474420 ( -0.532687 -3.766946 -0.028025) 168: 1562.67 22.866992 ( -2.072670 1.024530 -4.185854) 169: 1570.90 88.705410 ( 2.702077 -0.125650 9.021552) 170: 1660.72 9.252006 ( 0.505784 2.959133 0.489615) 171: 1660.91 6.308869 ( -1.543888 1.981194 -0.012296) 172: 1661.15 7.056114 ( -1.916951 -0.973435 1.560076) 173: 1688.59 9.069645 ( -1.909604 2.196244 0.774319) 174: 1688.87 11.475827 ( 1.550516 3.008729 -0.138849) 175: 1690.48 39.394832 ( 1.483049 -0.241664 6.094013) 176: 2375.39 122.316573 (-11.041196 -0.638432 -0.031210) 177: 3021.14 19.431957 ( -3.095583 -0.549172 -3.089940) 178: 3024.43 30.839125 ( -0.634831 -4.494686 3.199049) 179: 3031.73 44.644005 ( 1.839717 -1.874367 -6.143793) 180: 3040.46 4.673799 ( 2.154285 0.132652 0.123525) 181: 3046.36 29.606775 ( 2.917466 0.465762 4.569271) 182: 3047.09 37.027811 ( 0.311962 -3.019103 -5.274041) 183: 3048.00 38.185389 ( -0.670433 -2.539599 5.593420) 184: 3076.78 1.463363 ( -0.090168 -1.187040 -0.214869) 185: 3087.73 3.853121 ( 0.064502 -1.886944 -0.537032) 186: 3093.92 9.844202 ( -0.889239 -0.064166 -3.008212) 187: 3136.39 2.780393 ( -1.649503 0.243824 0.009043) 188: 3139.36 2.438864 ( -1.547126 -0.212579 0.008614) 189: 3139.72 2.784965 ( 0.339642 -1.627586 0.143432) 190: 3144.92 10.343638 ( -0.019926 1.560960 2.811875) 191: 3148.63 9.486433 ( -0.216494 2.652618 -1.550219) 192: 3178.44 4.813590 ( 1.591124 -0.063621 1.509260) 193: 3180.21 0.390807 ( -0.579639 -0.121905 0.199911) 194: 3180.44 3.597527 ( 0.125260 -1.274185 -1.399389) 195: 3181.48 3.364098 ( 0.225002 1.393650 -1.170988) 196: 3185.69 0.308607 ( -0.230008 0.353375 0.361704) 197: 3187.16 0.231491 ( -0.150864 -0.325863 0.320226) 198: 3191.89 10.830180 ( -1.330182 -0.088118 3.008826) 199: 3193.21 9.365088 ( -0.314829 -1.402296 2.701765) 200: 3194.31 9.142277 ( 0.399498 -1.358798 -2.671394) 201: 3205.32 0.990033 ( 0.055323 -0.437925 0.891736) 202: 3206.57 0.622494 ( 0.409793 0.388246 0.551206) 203: 3206.75 3.214165 ( 1.197231 -0.084141 -1.331812) 204: 3208.91 7.645466 ( -0.026290 2.737362 -0.389389) 205: 3209.88 8.923731 ( -2.934859 -0.464945 0.306852) 206: 3210.11 6.842399 ( 0.418183 -2.541668 -0.455462) The first frequency considered to be a vibration is 13 The total number of vibrations considered is 194 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 562.46 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. 7.77 E(vib) ... 0.58 freq. 15.93 E(vib) ... 0.57 freq. 44.34 E(vib) ... 0.53 freq. 44.93 E(vib) ... 0.53 freq. 46.00 E(vib) ... 0.53 freq. 61.52 E(vib) ... 0.51 freq. 82.36 E(vib) ... 0.48 freq. 102.93 E(vib) ... 0.46 freq. 109.22 E(vib) ... 0.45 freq. 110.95 E(vib) ... 0.45 freq. 128.95 E(vib) ... 0.43 freq. 129.65 E(vib) ... 0.43 freq. 136.38 E(vib) ... 0.42 freq. 142.03 E(vib) ... 0.41 freq. 144.30 E(vib) ... 0.41 freq. 149.49 E(vib) ... 0.40 freq. 155.21 E(vib) ... 0.40 freq. 162.01 E(vib) ... 0.39 freq. 168.10 E(vib) ... 0.38 freq. 173.37 E(vib) ... 0.38 freq. 203.86 E(vib) ... 0.35 freq. 218.96 E(vib) ... 0.33 freq. 236.51 E(vib) ... 0.32 freq. 248.18 E(vib) ... 0.31 freq. 266.51 E(vib) ... 0.29 freq. 272.15 E(vib) ... 0.29 freq. 279.78 E(vib) ... 0.28 freq. 296.50 E(vib) ... 0.27 freq. 306.12 E(vib) ... 0.26 freq. 314.90 E(vib) ... 0.25 freq. 317.71 E(vib) ... 0.25 freq. 321.60 E(vib) ... 0.25 freq. 326.01 E(vib) ... 0.24 freq. 326.95 E(vib) ... 0.24 freq. 372.79 E(vib) ... 0.21 freq. 403.00 E(vib) ... 0.19 freq. 414.97 E(vib) ... 0.19 freq. 417.42 E(vib) ... 0.18 freq. 446.10 E(vib) ... 0.17 freq. 450.34 E(vib) ... 0.17 freq. 454.85 E(vib) ... 0.16 freq. 483.19 E(vib) ... 0.15 freq. 515.79 E(vib) ... 0.13 freq. 526.39 E(vib) ... 0.13 freq. 541.98 E(vib) ... 0.12 freq. 576.92 E(vib) ... 0.11 freq. 577.82 E(vib) ... 0.11 freq. 580.66 E(vib) ... 0.11 freq. 599.27 E(vib) ... 0.10 freq. 599.74 E(vib) ... 0.10 freq. 600.60 E(vib) ... 0.10 freq. 600.78 E(vib) ... 0.10 freq. 616.73 E(vib) ... 0.09 freq. 627.53 E(vib) ... 0.09 freq. 666.03 E(vib) ... 0.08 freq. 669.84 E(vib) ... 0.08 freq. 688.29 E(vib) ... 0.07 freq. 697.78 E(vib) ... 0.07 freq. 704.98 E(vib) ... 0.07 freq. 713.72 E(vib) ... 0.07 freq. 761.23 E(vib) ... 0.06 freq. 762.00 E(vib) ... 0.06 freq. 762.85 E(vib) ... 0.06 freq. 783.49 E(vib) ... 0.05 freq. 787.32 E(vib) ... 0.05 freq. 790.45 E(vib) ... 0.05 freq. 791.51 E(vib) ... 0.05 freq. 803.38 E(vib) ... 0.05 freq. 803.60 E(vib) ... 0.05 freq. 804.52 E(vib) ... 0.05 freq. 883.39 E(vib) ... 0.04 freq. 883.72 E(vib) ... 0.04 freq. 885.25 E(vib) ... 0.04 freq. 906.68 E(vib) ... 0.03 freq. 907.68 E(vib) ... 0.03 freq. 917.01 E(vib) ... 0.03 freq. 920.82 E(vib) ... 0.03 freq. 933.80 E(vib) ... 0.03 freq. 941.21 E(vib) ... 0.03 freq. 949.68 E(vib) ... 0.03 freq. 953.34 E(vib) ... 0.03 freq. 964.21 E(vib) ... 0.03 freq. 964.55 E(vib) ... 0.03 freq. 967.00 E(vib) ... 0.03 freq. 973.49 E(vib) ... 0.03 freq. 973.57 E(vib) ... 0.03 freq. 994.33 E(vib) ... 0.02 freq. 1008.05 E(vib) ... 0.02 freq. 1008.46 E(vib) ... 0.02 freq. 1009.65 E(vib) ... 0.02 freq. 1010.25 E(vib) ... 0.02 freq. 1020.13 E(vib) ... 0.02 freq. 1027.63 E(vib) ... 0.02 freq. 1028.94 E(vib) ... 0.02 freq. 1030.45 E(vib) ... 0.02 freq. 1109.05 E(vib) ... 0.02 freq. 1110.11 E(vib) ... 0.02 freq. 1110.96 E(vib) ... 0.01 freq. 1124.69 E(vib) ... 0.01 freq. 1127.00 E(vib) ... 0.01 freq. 1127.28 E(vib) ... 0.01 freq. 1128.19 E(vib) ... 0.01 freq. 1128.76 E(vib) ... 0.01 freq. 1130.35 E(vib) ... 0.01 freq. 1142.59 E(vib) ... 0.01 freq. 1143.19 E(vib) ... 0.01 freq. 1144.88 E(vib) ... 0.01 freq. 1164.59 E(vib) ... 0.01 freq. 1169.40 E(vib) ... 0.01 freq. 1198.40 E(vib) ... 0.01 freq. 1199.91 E(vib) ... 0.01 freq. 1200.53 E(vib) ... 0.01 freq. 1249.49 E(vib) ... 0.01 freq. 1266.42 E(vib) ... 0.01 freq. 1268.92 E(vib) ... 0.01 freq. 1269.50 E(vib) ... 0.01 freq. 1308.42 E(vib) ... 0.01 freq. 1313.58 E(vib) ... 0.01 freq. 1318.50 E(vib) ... 0.01 freq. 1321.19 E(vib) ... 0.01 freq. 1333.91 E(vib) ... 0.01 freq. 1346.34 E(vib) ... 0.01 freq. 1355.64 E(vib) ... 0.01 freq. 1370.90 E(vib) ... 0.01 freq. 1375.74 E(vib) ... 0.01 freq. 1383.36 E(vib) ... 0.00 freq. 1385.84 E(vib) ... 0.00 freq. 1386.13 E(vib) ... 0.00 freq. 1390.81 E(vib) ... 0.00 freq. 1393.06 E(vib) ... 0.00 freq. 1412.95 E(vib) ... 0.00 freq. 1419.74 E(vib) ... 0.00 freq. 1421.16 E(vib) ... 0.00 freq. 1422.09 E(vib) ... 0.00 freq. 1424.53 E(vib) ... 0.00 freq. 1430.87 E(vib) ... 0.00 freq. 1432.21 E(vib) ... 0.00 freq. 1435.64 E(vib) ... 0.00 freq. 1442.04 E(vib) ... 0.00 freq. 1442.18 E(vib) ... 0.00 freq. 1442.43 E(vib) ... 0.00 freq. 1446.73 E(vib) ... 0.00 freq. 1453.86 E(vib) ... 0.00 freq. 1454.50 E(vib) ... 0.00 freq. 1457.59 E(vib) ... 0.00 freq. 1488.21 E(vib) ... 0.00 freq. 1490.50 E(vib) ... 0.00 freq. 1493.40 E(vib) ... 0.00 freq. 1527.36 E(vib) ... 0.00 freq. 1527.64 E(vib) ... 0.00 freq. 1527.86 E(vib) ... 0.00 freq. 1544.43 E(vib) ... 0.00 freq. 1544.86 E(vib) ... 0.00 freq. 1550.41 E(vib) ... 0.00 freq. 1558.17 E(vib) ... 0.00 freq. 1562.67 E(vib) ... 0.00 freq. 1570.90 E(vib) ... 0.00 freq. 1660.72 E(vib) ... 0.00 freq. 1660.91 E(vib) ... 0.00 freq. 1661.15 E(vib) ... 0.00 freq. 1688.59 E(vib) ... 0.00 freq. 1688.87 E(vib) ... 0.00 freq. 1690.48 E(vib) ... 0.00 freq. 2375.39 E(vib) ... 0.00 freq. 3021.14 E(vib) ... 0.00 freq. 3024.43 E(vib) ... 0.00 freq. 3031.73 E(vib) ... 0.00 freq. 3040.46 E(vib) ... 0.00 freq. 3046.36 E(vib) ... 0.00 freq. 3047.09 E(vib) ... 0.00 freq. 3048.00 E(vib) ... 0.00 freq. 3076.78 E(vib) ... 0.00 freq. 3087.73 E(vib) ... 0.00 freq. 3093.92 E(vib) ... 0.00 freq. 3136.39 E(vib) ... 0.00 freq. 3139.36 E(vib) ... 0.00 freq. 3139.72 E(vib) ... 0.00 freq. 3144.92 E(vib) ... 0.00 freq. 3148.63 E(vib) ... 0.00 freq. 3178.44 E(vib) ... 0.00 freq. 3180.21 E(vib) ... 0.00 freq. 3180.44 E(vib) ... 0.00 freq. 3181.48 E(vib) ... 0.00 freq. 3185.69 E(vib) ... 0.00 freq. 3187.16 E(vib) ... 0.00 freq. 3191.89 E(vib) ... 0.00 freq. 3193.21 E(vib) ... 0.00 freq. 3194.31 E(vib) ... 0.00 freq. 3205.32 E(vib) ... 0.00 freq. 3206.57 E(vib) ... 0.00 freq. 3206.75 E(vib) ... 0.00 freq. 3208.91 E(vib) ... 0.00 freq. 3209.88 E(vib) ... 0.00 freq. 3210.11 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 ... -2895.77360769 Eh Zero point energy ... 0.55247380 Eh 346.68 kcal/mol Thermal vibrational correction ... 0.02845513 Eh 17.86 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 -2895.18984622 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03128767 Eh 19.63 kcal/mol Non-thermal (ZPE) correction 0.55247380 Eh 346.68 kcal/mol ----------------------------------------------------------------------- Total correction 0.58376147 Eh 366.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2895.18984622 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2895.18890201 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: 0.004011 0.002805 0.002278 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 ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.05077405 Eh 31.86 kcal/mol Rotational entropy ... 0.01776289 Eh 11.15 kcal/mol Translational entropy ... 0.02131737 Eh 13.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09154605 Eh 57.45 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2895.18890201 Eh Total entropy correction ... -0.09154605 Eh -57.45 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2895.28044805 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.49315963 Eh 309.46 kcal/mol Timings for individual modules: Sum of individual times ... 8030.811 sec (= 133.847 min) GTO integral calculation ... 11.511 sec (= 0.192 min) 0.1 % SCF iterations ... 66.438 sec (= 1.107 min) 0.8 % Analytical frequency calculation... 7952.862 sec (= 132.548 min) 99.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 14 minutes 3 seconds 78 msec