***************** * 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 = 012_Freq_O-.inp | 1> #Calculationg Frequencies for [CoIII(O)(PhBtBuIm3)]+e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz -1 4 | 12> Co 0.13136848460913 -0.00784930161285 0.06151989804809 newGTO "def2-TZVPP" end | 13> O 0.73785976225087 -0.00779664302977 1.68123788845462 newGTO "def2-TZVP" end | 14> C 1.29271225244414 -0.00424123867002 -1.56127445457251 newGTO "def2-TZVP" end | 15> C -1.08158570183183 1.43250879077403 -0.68970123516812 newGTO "def2-TZVP" end | 16> C -1.07897899806571 -1.45240284362888 -0.69007286354796 newGTO "def2-TZVP" end | 17> N -1.79617120987129 2.50066811444093 -0.24233610541101 | 18> C -2.69203999698222 2.91968126027174 -1.20729731656037 | 19> C -2.50605720834248 2.11001689402519 -2.28176567416591 | 20> N -1.49747357255054 1.22749482507275 -1.9690629957122 | 21> B -0.97178484529987 -0.00915977507031 -2.77715995068009 | 22> N 0.59448347221593 -0.0069989859709 -2.72574375633386 | 23> N 2.60408671868879 0.00200196160311 -1.92030050103655 | 24> C 2.72643670983949 0.0021742582029 -3.29697360778328 | 25> C 1.46363768819285 -0.00336506070822 -3.7954119274353 | 26> N -1.49554549921632 -1.24574861672821 -1.96895324430213 | 27> N -1.79737135362617 -2.51806523782464 -0.24263358551646 | 28> C -2.6977755860586 -2.93148193359206 -1.20565386535676 | 29> C -2.50952744493971 -2.12263245632438 -2.28014370497727 | 30> C -1.66571803803852 3.06816913129115 1.11652385235272 | 31> C -2.44423302105534 4.3745386983443 1.21706567354552 | 32> C -2.21402445566555 2.05626951455965 2.11954887166102 | 33> C -0.18832462077533 3.32607492836801 1.39548806110565 | 34> C 3.71605381267706 0.01097761063231 -0.94621192748483 | 35> C 5.05595056027185 0.01569352760318 -1.67076365914579 | 36> C 3.5928959857145 1.26734059207495 -0.08820512104234 | 37> C 3.60703602944241 -1.24011269753051 -0.07874316257443 | 38> C -1.68334827356359 -3.07642957870339 1.12104974876618 | 39> C -0.20719662757477 -3.29332239376613 1.43689827387761 | 40> C -2.2844054770774 -2.07457879842296 2.10405326536763 | 41> C -2.4282939397984 -4.40338509158059 1.20909517362136 | 42> H -2.28467773852083 4.80659125423393 2.21859213211522 | 43> H -2.10134997394411 5.1133239299673 0.47328330889893 | 44> H -3.2736476417745 1.83002998386174 1.90829604273494 | 45> H -2.14314239104432 2.46112860050206 3.14379115445487 | 46> H -1.62408367141876 1.12600227577991 2.06047111354055 | 47> H 0.22657750550514 4.04664192369645 0.66998829228721 | 48> H 0.36924087764808 2.37578280357034 1.33099830802463 | 49> H -0.06718486965001 3.74829666345173 2.40808405807202 | 50> H 5.1819311402814 0.91026908004516 -2.30371218745144 | 51> H 5.1912411220632 -0.88155631860276 -2.2980344066019 | 52> H 5.86227053615324 0.02235886347169 -0.91861336553742 | 53> H 3.67406106269264 2.17251208159023 -0.71547928597472 | 54> H 4.39802551696898 1.29489239252531 0.66632305271046 | 55> H 3.68937854927666 -2.14905005127713 -0.7003797649115 | 56> H 4.41865113800501 -1.25671219992276 0.66919374137698 | 57> H 2.63675306830845 -1.24080762877829 0.44799031086828 | 58> H -0.10086000601286 -3.70394230885377 2.45593229670372 | 59> H 0.24194881000296 -4.01009478826265 0.72823555980692 | 60> H -2.22689034380454 -2.46868539075104 3.13322810534024 | 61> H -1.72185545960336 -1.12763973110312 2.05138751688869 | 62> H -2.05376271314184 -5.13120136237755 0.4696124320758 | 63> H -3.51517138394972 -4.28524501715632 1.06677769877765 | 64> H -2.27261700116174 -4.8318811268938 2.21274238503054 | 65> H -3.52946792274602 4.22586514018602 1.09109634010262 | 66> H -3.34471235062088 -1.88043728284041 1.86583748092414 | 67> H 2.61792608741184 1.26517725257898 0.42980303146385 | 68> C -1.37980761058107 -0.01336815255286 -4.34818396670617 | 69> C -1.46626145654561 1.17346722727911 -5.09552327658009 | 70> C -1.66976700496861 1.17649750250844 -6.47517073594145 | 71> C -1.77813689554247 -0.02596067021968 -7.16913783966529 | 72> C -1.65890263038568 -1.22214510102986 -6.46609853010234 | 73> C -1.45561543658341 -1.20657416646358 -5.08666611494919 | 74> H -1.34300744088419 2.13937104824607 -4.59767951731665 | 75> H -1.73684444987281 2.12841228976282 -7.01207720455155 | 76> H -1.94357357847636 -0.03090769648119 -8.2514052481965 | 77> H -1.71726176878535 -2.17869266775368 -6.99583921556821 | 78> H -1.32403506965095 -2.1673984864163 -4.58114160039723 | 79> H -3.37606153324755 3.75214927593841 -1.07433384400854 | 80> H -3.03025591513969 2.10717788379377 -3.23290636283391 | 81> H 3.67851740948755 0.00606831810606 -3.81735883875135 | 82> H 1.13014987466531 -0.00530205469341 -4.82914787418875 | 83> H -3.38457205639558 -3.76152042557337 -1.07187112676735 | 84> H -3.03398755643818 -2.11786113749689 -3.23114469358174 | 85> H 0.32950448126021 -2.32984995080625 1.37670332584497 | 86> * | 87> | 88> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co 0.131368 -0.007849 0.061520 O 0.737860 -0.007797 1.681238 C 1.292712 -0.004241 -1.561274 C -1.081586 1.432509 -0.689701 C -1.078979 -1.452403 -0.690073 N -1.796171 2.500668 -0.242336 C -2.692040 2.919681 -1.207297 C -2.506057 2.110017 -2.281766 N -1.497474 1.227495 -1.969063 B -0.971785 -0.009160 -2.777160 N 0.594483 -0.006999 -2.725744 N 2.604087 0.002002 -1.920301 C 2.726437 0.002174 -3.296974 C 1.463638 -0.003365 -3.795412 N -1.495545 -1.245749 -1.968953 N -1.797371 -2.518065 -0.242634 C -2.697776 -2.931482 -1.205654 C -2.509527 -2.122632 -2.280144 C -1.665718 3.068169 1.116524 C -2.444233 4.374539 1.217066 C -2.214024 2.056270 2.119549 C -0.188325 3.326075 1.395488 C 3.716054 0.010978 -0.946212 C 5.055951 0.015694 -1.670764 C 3.592896 1.267341 -0.088205 C 3.607036 -1.240113 -0.078743 C -1.683348 -3.076430 1.121050 C -0.207197 -3.293322 1.436898 C -2.284405 -2.074579 2.104053 C -2.428294 -4.403385 1.209095 H -2.284678 4.806591 2.218592 H -2.101350 5.113324 0.473283 H -3.273648 1.830030 1.908296 H -2.143142 2.461129 3.143791 H -1.624084 1.126002 2.060471 H 0.226578 4.046642 0.669988 H 0.369241 2.375783 1.330998 H -0.067185 3.748297 2.408084 H 5.181931 0.910269 -2.303712 H 5.191241 -0.881556 -2.298034 H 5.862271 0.022359 -0.918613 H 3.674061 2.172512 -0.715479 H 4.398026 1.294892 0.666323 H 3.689379 -2.149050 -0.700380 H 4.418651 -1.256712 0.669194 H 2.636753 -1.240808 0.447990 H -0.100860 -3.703942 2.455932 H 0.241949 -4.010095 0.728236 H -2.226890 -2.468685 3.133228 H -1.721855 -1.127640 2.051388 H -2.053763 -5.131201 0.469612 H -3.515171 -4.285245 1.066778 H -2.272617 -4.831881 2.212742 H -3.529468 4.225865 1.091096 H -3.344712 -1.880437 1.865837 H 2.617926 1.265177 0.429803 C -1.379808 -0.013368 -4.348184 C -1.466261 1.173467 -5.095523 C -1.669767 1.176498 -6.475171 C -1.778137 -0.025961 -7.169138 C -1.658903 -1.222145 -6.466099 C -1.455615 -1.206574 -5.086666 H -1.343007 2.139371 -4.597680 H -1.736844 2.128412 -7.012077 H -1.943574 -0.030908 -8.251405 H -1.717262 -2.178693 -6.995839 H -1.324035 -2.167398 -4.581142 H -3.376062 3.752149 -1.074334 H -3.030256 2.107178 -3.232906 H 3.678517 0.006068 -3.817359 H 1.130150 -0.005302 -4.829148 H -3.384572 -3.761520 -1.071871 H -3.033988 -2.117861 -3.231145 H 0.329504 -2.329850 1.376703 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 0.248250 -0.014833 0.116256 1 O 8.0000 0 15.999 1.394353 -0.014734 3.177079 2 C 6.0000 0 12.011 2.442872 -0.008015 -2.950381 3 C 6.0000 0 12.011 -2.043901 2.707049 -1.303346 4 C 6.0000 0 12.011 -2.038975 -2.744644 -1.304049 5 N 7.0000 0 14.007 -3.394272 4.725578 -0.457949 6 C 6.0000 0 12.011 -5.087218 5.517398 -2.281461 7 C 6.0000 0 12.011 -4.735762 3.987354 -4.311912 8 N 7.0000 0 14.007 -2.829815 2.319629 -3.720990 9 B 5.0000 0 10.810 -1.836407 -0.017309 -5.248072 10 N 7.0000 0 14.007 1.123411 -0.013226 -5.150909 11 N 7.0000 0 14.007 4.921011 0.003783 -3.628842 12 C 6.0000 0 12.011 5.152219 0.004109 -6.230377 13 C 6.0000 0 12.011 2.765874 -0.006359 -7.172289 14 N 7.0000 0 14.007 -2.826171 -2.354124 -3.720782 15 N 7.0000 0 14.007 -3.396540 -4.758454 -0.458511 16 C 6.0000 0 12.011 -5.098057 -5.539698 -2.278356 17 C 6.0000 0 12.011 -4.742320 -4.011194 -4.308847 18 C 6.0000 0 12.011 -3.147751 5.797999 2.109924 19 C 6.0000 0 12.011 -4.618931 8.266680 2.299921 20 C 6.0000 0 12.011 -4.183900 3.885786 4.005367 21 C 6.0000 0 12.011 -0.355882 6.285371 2.637090 22 C 6.0000 0 12.011 7.022324 0.020745 -1.788081 23 C 6.0000 0 12.011 9.554362 0.029656 -3.157286 24 C 6.0000 0 12.011 6.789589 2.394927 -0.166684 25 C 6.0000 0 12.011 6.816310 -2.343473 -0.148803 26 C 6.0000 0 12.011 -3.181067 -5.813609 2.118477 27 C 6.0000 0 12.011 -0.391545 -6.223477 2.715344 28 C 6.0000 0 12.011 -4.316901 -3.920386 3.976084 29 C 6.0000 0 12.011 -4.588811 -8.321192 2.284859 30 H 1.0000 0 1.008 -4.317415 9.083141 4.192532 31 H 1.0000 0 1.008 -3.970976 9.662782 0.894376 32 H 1.0000 0 1.008 -6.186298 3.458255 3.606157 33 H 1.0000 0 1.008 -4.049952 4.650859 5.940904 34 H 1.0000 0 1.008 -3.069073 2.127836 3.893726 35 H 1.0000 0 1.008 0.428169 7.647045 1.266094 36 H 1.0000 0 1.008 0.697764 4.489579 2.515222 37 H 1.0000 0 1.008 -0.126961 7.083254 4.550619 38 H 1.0000 0 1.008 9.792431 1.720159 -4.353385 39 H 1.0000 0 1.008 9.810024 -1.665900 -4.342656 40 H 1.0000 0 1.008 11.078086 0.042252 -1.735928 41 H 1.0000 0 1.008 6.942969 4.105453 -1.352060 42 H 1.0000 0 1.008 8.311064 2.446992 1.259168 43 H 1.0000 0 1.008 6.971915 -4.061116 -1.323526 44 H 1.0000 0 1.008 8.350041 -2.374842 1.264593 45 H 1.0000 0 1.008 4.982741 -2.344787 0.846579 46 H 1.0000 0 1.008 -0.190598 -6.999437 4.641039 47 H 1.0000 0 1.008 0.457217 -7.577981 1.376166 48 H 1.0000 0 1.008 -4.208213 -4.665139 5.920943 49 H 1.0000 0 1.008 -3.253835 -2.130930 3.876561 50 H 1.0000 0 1.008 -3.881049 -9.696565 0.887439 51 H 1.0000 0 1.008 -6.642711 -8.097939 2.015918 52 H 1.0000 0 1.008 -4.294624 -9.130932 4.181477 53 H 1.0000 0 1.008 -6.669728 7.985728 2.061873 54 H 1.0000 0 1.008 -6.320590 -3.553511 3.525922 55 H 1.0000 0 1.008 4.947163 2.390839 0.812210 56 C 6.0000 0 12.011 -2.607459 -0.025262 -8.216877 57 C 6.0000 0 12.011 -2.770833 2.217532 -9.629144 58 C 6.0000 0 12.011 -3.155402 2.223258 -12.236299 59 C 6.0000 0 12.011 -3.360192 -0.049059 -13.547707 60 C 6.0000 0 12.011 -3.134872 -2.309520 -12.219155 61 C 6.0000 0 12.011 -2.750715 -2.280095 -9.612406 62 H 1.0000 0 1.008 -2.537916 4.042825 -8.688355 63 H 1.0000 0 1.008 -3.282160 4.022116 -13.250906 64 H 1.0000 0 1.008 -3.672822 -0.058407 -15.592896 65 H 1.0000 0 1.008 -3.245154 -4.117132 -13.220220 66 H 1.0000 0 1.008 -2.502064 -4.095790 -8.657103 67 H 1.0000 0 1.008 -6.379832 7.090535 -2.030197 68 H 1.0000 0 1.008 -5.726354 3.981989 -6.109308 69 H 1.0000 0 1.008 6.951390 0.011467 -7.213763 70 H 1.0000 0 1.008 2.135674 -0.010019 -9.125767 71 H 1.0000 0 1.008 -6.395914 -7.108243 -2.025543 72 H 1.0000 0 1.008 -5.733406 -4.002178 -6.105979 73 H 1.0000 0 1.008 0.622673 -4.402778 2.601592 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.729542726004 0.00000000 0.00000000 C 1 2 0 1.995543503937 123.88270297 0.00000000 C 1 2 3 2.027368364087 123.83403453 238.92094234 C 1 2 3 2.028932636598 123.78817916 121.18358939 N 4 1 2 1.360783725784 138.59395316 350.20235533 C 6 4 1 1.381775321505 110.42076107 194.37968694 C 7 6 4 1.358170915288 106.43429594 358.74602288 N 4 1 2 1.360793871784 115.09882392 182.58625474 B 9 4 1 1.568019109144 120.05821085 356.58444624 N 3 1 2 1.357762788359 113.46311302 179.89984047 N 3 1 2 1.359647627258 140.90025074 359.78198342 C 12 3 1 1.382099270263 110.38971423 180.06930716 C 13 12 3 1.357620275196 106.46068867 0.03214302 N 5 1 2 1.360797063362 115.00068432 177.36710822 N 5 1 2 1.360854813144 138.64708746 10.31299596 C 16 5 1 1.381683467913 110.43587282 164.94983586 C 17 16 5 1.358014453148 106.43482319 1.35942122 C 6 4 1 1.478369310755 123.85984440 11.31154670 C 19 6 4 1.524072072545 110.15727305 171.39473343 C 19 6 4 1.526643360877 108.52810358 291.82663067 C 19 6 4 1.525459845195 108.56920087 51.20619856 C 12 3 1 1.478309821895 123.47113894 359.91638348 C 23 12 3 1.523259907547 110.37974642 179.97460316 C 23 12 3 1.526365444899 108.34275369 300.01242418 C 23 12 3 1.526307273892 108.40860617 59.90340831 C 16 5 1 1.477973016043 123.95093341 349.04153013 C 27 16 5 1.525066052995 108.63223025 310.44647183 C 27 16 5 1.526849914528 108.40712274 69.88476640 C 27 16 5 1.524305407599 110.14942882 190.25836496 H 20 19 6 1.102353185894 108.78097555 183.21244842 H 20 19 6 1.102988943018 111.76782914 302.08343088 H 21 19 6 1.103908229664 110.78492337 300.65937157 H 21 19 6 1.103633725662 110.09210607 180.86048887 H 21 19 6 1.103139812521 109.37184502 61.18325458 H 22 19 6 1.103499199684 110.75109242 60.73803742 H 22 19 6 1.103672657873 109.45189757 299.91004870 H 22 19 6 1.103764778362 109.79974546 180.15268899 H 24 23 12 1.103068613029 112.08045924 61.22316307 H 24 23 12 1.103099910815 112.07650533 298.78288436 H 24 23 12 1.102690525208 108.58899487 179.99947184 H 25 23 12 1.104262683035 110.45445559 298.47449761 H 25 23 12 1.103768738818 110.24003590 178.80599135 H 26 23 12 1.104255164794 110.45226792 61.05990323 H 26 23 12 1.103813498839 110.17662148 180.68683660 H 26 23 12 1.104036982914 109.53876312 300.38655818 H 28 27 16 1.103787357886 109.71594563 179.59663122 H 28 27 16 1.103493149921 110.69187283 298.91642498 H 29 27 16 1.103552829684 110.21678064 179.24483073 H 29 27 16 1.102692069637 109.38393690 299.00073915 H 30 27 16 1.103097860038 111.69826428 57.36319654 H 30 27 16 1.102503478197 112.39848912 295.00579944 H 30 27 16 1.102339279202 108.78153191 176.25100773 H 20 19 6 1.102590990219 112.31234698 64.45823666 H 29 27 16 1.103942187850 110.76680451 59.40147071 H 25 23 12 1.104039595620 109.47443475 59.06582108 C 10 9 4 1.623150253784 114.61886978 188.33665109 C 57 10 9 1.405193413871 121.87293493 34.97183444 C 58 57 10 1.394579077331 122.47691784 172.73913971 C 59 58 57 1.392565988165 120.16428265 359.14548351 C 60 59 58 1.392601261414 118.91113403 359.00066304 C 61 60 59 1.394418131388 120.15254929 1.00451791 H 58 57 10 1.093622490795 119.79697277 354.55565084 H 59 58 57 1.094947351174 119.73093702 179.58523274 H 60 59 58 1.094849995524 120.54869139 179.65374659 H 61 60 59 1.094995082308 120.10307904 181.44560556 H 62 61 60 1.093641532490 117.71033058 182.60805268 H 7 6 4 1.085618599793 123.74557398 179.53080290 H 8 7 6 1.086029904665 128.92610096 178.75634952 H 13 12 3 1.085022401130 123.73851988 180.03551530 H 14 13 12 1.086198822190 129.41960736 180.01662288 H 17 16 5 1.085610939049 123.72113898 180.42715282 H 18 17 16 1.086040539926 128.94068118 181.06969042 H 28 27 16 1.104513766477 109.57169242 59.78108249 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.268362089064 0.00000000 0.00000000 C 1 2 0 3.771030710766 123.88270297 0.00000000 C 1 2 3 3.831170980700 123.83403453 238.92094234 C 1 2 3 3.834127027345 123.78817916 121.18358939 N 4 1 2 2.571508569229 138.59395316 350.20235533 C 6 4 1 2.611176936256 110.42076107 194.37968694 C 7 6 4 2.566571072952 106.43429594 358.74602288 N 4 1 2 2.571527742391 115.09882392 182.58625474 B 9 4 1 2.963126689038 120.05821085 356.58444624 N 3 1 2 2.565799824829 113.46311302 179.89984047 N 3 1 2 2.569361654153 140.90025074 359.78198342 C 12 3 1 2.611789110689 110.38971423 180.06930716 C 13 12 3 2.565530513979 106.46068867 0.03214302 N 5 1 2 2.571533773599 115.00068432 177.36710822 N 5 1 2 2.571642904870 138.64708746 10.31299596 C 16 5 1 2.611003358123 110.43587282 164.94983586 C 17 16 5 2.566275402356 106.43482319 1.35942122 C 6 4 1 2.793713122120 123.85984440 11.31154670 C 19 6 4 2.880078825469 110.15727305 171.39473343 C 19 6 4 2.884937856227 108.52810358 291.82663067 C 19 6 4 2.882701335713 108.56920087 51.20619856 C 12 3 1 2.793600704468 123.47113894 359.91638348 C 23 12 3 2.878544056047 110.37974642 179.97460316 C 23 12 3 2.884412671141 108.34275369 300.01242418 C 23 12 3 2.884302743868 108.40860617 59.90340831 C 16 5 1 2.792964233647 123.95093341 349.04153013 C 27 16 5 2.881957176300 108.63223025 310.44647183 C 27 16 5 2.885328186060 108.40712274 69.88476640 C 27 16 5 2.880519764817 110.14942882 190.25836496 H 20 19 6 2.083145624195 108.78097555 183.21244842 H 20 19 6 2.084347031047 111.76782914 302.08343088 H 21 19 6 2.086084231046 110.78492337 300.65937157 H 21 19 6 2.085565493660 110.09210607 180.86048887 H 21 19 6 2.084632133090 109.37184502 61.18325458 H 22 19 6 2.085311276405 110.75109242 60.73803742 H 22 19 6 2.085639064877 109.45189757 299.91004870 H 22 19 6 2.085813147372 109.79974546 180.15268899 H 24 23 12 2.084497585550 112.08045924 61.22316307 H 24 23 12 2.084556729794 112.07650533 298.78288436 H 24 23 12 2.083783103112 108.58899487 179.99947184 H 25 23 12 2.086754050845 110.45445559 298.47449761 H 25 23 12 2.085820631551 110.24003590 178.80599135 H 26 23 12 2.086739843428 110.45226792 61.05990323 H 26 23 12 2.085905215731 110.17662148 180.68683660 H 26 23 12 2.086327539428 109.53876312 300.38655818 H 28 27 16 2.085855816489 109.71594563 179.59663122 H 28 27 16 2.085299844009 110.69187283 298.91642498 H 29 27 16 2.085412622417 110.21678064 179.24483073 H 29 27 16 2.083786021660 109.38393690 299.00073915 H 30 27 16 2.084552854387 111.69826428 57.36319654 H 30 27 16 2.083429635487 112.39848912 295.00579944 H 30 27 16 2.083119344356 108.78153191 176.25100773 H 20 19 6 2.083595009242 112.31234698 64.45823666 H 29 27 16 2.086148402718 110.76680451 59.40147071 H 25 23 12 2.086332476727 109.47443475 59.06582108 C 10 9 4 3.067309453857 114.61886978 188.33665109 C 57 10 9 2.655430717406 121.87293493 34.97183444 C 58 57 10 2.635372528252 122.47691784 172.73913971 C 59 58 57 2.631568341046 120.16428265 359.14548351 C 60 59 58 2.631634997825 118.91113403 359.00066304 C 61 60 59 2.635068384497 120.15254929 1.00451791 H 58 57 10 2.066647001499 119.79697277 354.55565084 H 59 58 57 2.069150624782 119.73093702 179.58523274 H 60 59 58 2.068966649264 120.54869139 179.65374659 H 61 60 59 2.069240823552 120.10307904 181.44560556 H 62 61 60 2.066682985089 117.71033058 182.60805268 H 7 6 4 2.051521839499 123.74557398 179.53080290 H 8 7 6 2.052299093066 128.92610096 178.75634952 H 13 12 3 2.050395187306 123.73851988 180.03551530 H 14 13 12 2.052618300927 129.41960736 180.01662288 H 17 16 5 2.051507362791 123.72113898 180.42715282 H 18 17 16 2.052319190796 128.94068118 181.06969042 H 28 27 16 2.087228529787 109.57169242 59.78108249 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Co : 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 C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4C basis set group => 3 Atom 5N basis set group => 4 Atom 6C basis set group => 5 Atom 7C basis set group => 5 Atom 8N basis set group => 4 Atom 9B basis set group => 6 Atom 10N basis set group => 4 Atom 11N basis set group => 4 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14N basis set group => 4 Atom 15N basis set group => 4 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62H basis set group => 7 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 Atom 70H basis set group => 7 Atom 71H basis set group => 7 Atom 72H basis set group => 7 Atom 73H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Co : 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4C basis set group => 3 Atom 5N basis set group => 4 Atom 6C basis set group => 3 Atom 7C basis set group => 3 Atom 8N basis set group => 4 Atom 9B basis set group => 5 Atom 10N basis set group => 4 Atom 11N basis set group => 4 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14N basis set group => 4 Atom 15N basis set group => 4 Atom 16C basis set group => 3 Atom 17C basis set group => 3 Atom 18C basis set group => 3 Atom 19C basis set group => 3 Atom 20C basis set group => 3 Atom 21C basis set group => 3 Atom 22C basis set group => 3 Atom 23C basis set group => 3 Atom 24C basis set group => 3 Atom 25C basis set group => 3 Atom 26C basis set group => 3 Atom 27C basis set group => 3 Atom 28C basis set group => 3 Atom 29C basis set group => 3 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 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 56C basis set group => 3 Atom 57C basis set group => 3 Atom 58C basis set group => 3 Atom 59C basis set group => 3 Atom 60C basis set group => 3 Atom 61C basis set group => 3 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64H basis set group => 6 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69H basis set group => 6 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73H basis set group => 6 ************************************************************ * 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 ... 643 # of primitive gaussian functions ... 1191 # of contracted shells ... 324 # of contracted basis functions ... 698 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1179 # of primitive gaussian functions ... 3165 # of contracted shells ... 738 # of contracted aux-basis functions ... 2222 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.18 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) 38740 of 52650 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.029 sec) Shell pair data done in ( 0.043 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.708 sec ( 0.028 min) One electron matrix time ... 0.612 sec ( 0.010 min) = 35.9% Schwartz matrix evaluation time ... 0.535 sec ( 0.009 min) = 31.3% Two index repulsion integral time ... 0.180 sec ( 0.003 min) = 10.6% Cholesky decomposition of V ... 0.306 sec ( 0.005 min) = 17.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2222 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 012_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 4 Number of Electrons NEL .... 283 Basis Dimension Dim .... 698 Nuclear Repulsion ENuc .... 4953.9836515415 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 ... 1.294e-04 Time for diagonalization ... 0.090 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.087 sec Total time needed ... 0.180 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) ... 91402 ( 0.0 sec) # of grid points (after weights+screening) ... 78658 ( 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 ... 78658 Total number of batches ... 1274 Average number of points per batch ... 61 Average number of grid points per atom ... 1063 Average number of shells per batch ... 198.41 (61.24%) Average number of basis functions per batch ... 429.44 (61.52%) Average number of large shells per batch ... 128.12 (64.58%) Average number of large basis fcns per batch ... 285.63 (66.51%) Maximum spatial batch extension ... 8.46, 6.59, 17.03 au Average spatial batch extension ... 0.13, 0.12, 0.15 au Time for grid setup = 0.453 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 281.985359261 EX = -226.961793254 EC = -9.858772178 EX+EC = -236.820565433 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 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) ... 33428 ( 0.0 sec) # of grid points (after weights+screening) ... 29180 ( 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 ... 29180 Total number of batches ... 494 Average number of points per batch ... 59 Average number of grid points per atom ... 394 Average number of shells per batch ... 208.47 (64.34%) Average number of basis functions per batch ... 455.59 (65.27%) Average number of large shells per batch ... 136.34 (65.40%) Average number of large basis fcns per batch ... 304.34 (66.80%) Maximum spatial batch extension ... 7.01, 6.44, 14.68 au Average spatial batch extension ... 0.16, 0.17, 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 ... 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) ... 42556 ( 0.0 sec) # of grid points (after weights+screening) ... 37026 ( 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 ... 37026 Total number of batches ... 609 Average number of points per batch ... 60 Average number of grid points per atom ... 500 Average number of shells per batch ... 207.47 (64.04%) Average number of basis functions per batch ... 453.58 (64.98%) Average number of large shells per batch ... 135.20 (65.16%) Average number of large basis fcns per batch ... 302.00 (66.58%) Maximum spatial batch extension ... 7.53, 6.27, 16.27 au Average spatial batch extension ... 0.16, 0.17, 0.18 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) ... 79336 ( 0.0 sec) # of grid points (after weights+screening) ... 68552 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68552 Total number of batches ... 1106 Average number of points per batch ... 61 Average number of grid points per atom ... 926 Average number of shells per batch ... 201.55 (62.21%) Average number of basis functions per batch ... 437.72 (62.71%) Average number of large shells per batch ... 129.77 (64.39%) Average number of large basis fcns per batch ... 289.72 (66.19%) Maximum spatial batch extension ... 7.85, 6.15, 18.52 au Average spatial batch extension ... 0.13, 0.13, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.519 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 Co used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for B used is 3.8692 Bohr (= 2.0475 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2515 GEPOL Volume ... 4143.3531 GEPOL Surface-area ... 1756.4757 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.8s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2858.5283537753 0.000000000000 0.03908006 0.00029315 0.1730790 0.093042047 1 -2858.8616432661 -0.333289490829 0.07649942 0.00034944 0.1094259 0.061802859 2 -2859.0508518289 -0.189208562835 0.17109851 0.00056363 0.0902043 0.037652380 3 -2859.1448048649 -0.093953035961 0.07156122 0.00044595 0.0568773 0.021393322 4 -2859.1557140001 -0.010909135216 0.04887592 0.00017208 0.0277124 0.012500528 5 -2859.1704244901 -0.014710490018 0.02155867 0.00008564 0.0113999 0.002738660 6 -2859.1731676891 -0.002743199016 0.03651442 0.00013490 0.0032574 0.002214747 7 -2859.1729540165 0.000213672667 0.02166861 0.00005750 0.0113799 0.003844204 8 -2859.1743688738 -0.001414857374 0.02036452 0.00004993 0.0027278 0.001693051 9 -2859.1746389424 -0.000270068559 0.00944073 0.00002483 0.0037441 0.001078937 10 -2859.1746428174 -0.000003875020 0.00434550 0.00001402 0.0026485 0.001113965 *** 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 11 -2859.17475150 -0.0001086834 0.000282 0.000282 0.002600 0.000007 *** Restarting incremental Fock matrix formation *** 12 -2859.17475560 -0.0000041030 0.000408 0.002000 0.000933 0.000010 13 -2859.17472315 0.0000324518 0.001068 0.001252 0.002718 0.000008 14 -2859.17475916 -0.0000360044 0.000921 0.003773 0.003003 0.000013 15 -2859.17464372 0.0001154389 0.003398 0.003275 0.002264 0.000011 16 -2859.17476437 -0.0001206564 0.000103 0.000473 0.002733 0.000006 17 -2859.17476145 0.0000029222 0.000343 0.000471 0.001351 0.000003 18 -2859.17476571 -0.0000042600 0.000032 0.000169 0.000440 0.000001 19 -2859.17476582 -0.0000001055 0.000076 0.000104 0.000051 0.000001 20 -2859.17476620 -0.0000003854 0.000013 0.000127 0.000169 0.000000 21 -2859.17476633 -0.0000001242 0.000012 0.000097 0.000094 0.000000 22 -2859.17476649 -0.0000001590 0.000005 0.000095 0.000069 0.000000 23 -2859.17476663 -0.0000001482 0.000006 0.000026 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 24 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) ... 355948 ( 0.0 sec) # of grid points (after weights+screening) ... 297854 ( 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 ... 297854 Total number of batches ... 4693 Average number of points per batch ... 63 Average number of grid points per atom ... 4025 Average number of shells per batch ... 189.83 (58.59%) Average number of basis functions per batch ... 406.86 (58.29%) Average number of large shells per batch ... 120.64 (63.55%) Average number of large basis fcns per batch ... 268.77 (66.06%) Maximum spatial batch extension ... 14.87, 12.83, 20.56 au Average spatial batch extension ... 0.08, 0.09, 0.09 au Final grid set up in 2.2 sec Final integration ... done ( 1.8 sec) Change in XC energy ... 0.000765336 Integrated number of electrons ... 283.000462315 Previous integrated no of electrons ... 283.010189544 Old exchange energy = -30.540272991 Eh New exchange energy = -30.540876513 Eh Exchange energy change after final integration = -0.000603522 Eh Total energy after final integration = -2859.174604836 Eh Final COS-X integration done in = 18.164 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2859.17460484 Eh -77802.09638 eV Components: Nuclear Repulsion : 4953.98365154 Eh 134804.74850 eV Electronic Energy : -7813.15825638 Eh -212606.84488 eV One Electron Energy: -13831.10145847 Eh -376363.40463 eV Two Electron Energy: 6017.94320210 Eh 163756.55975 eV CPCM Dielectric : -0.11821684 Eh -3.21684 eV Virial components: Potential Energy : -5704.70620748 Eh -155232.94780 eV Kinetic Energy : 2845.53160264 Eh 77430.85142 eV Virial Ratio : 2.00479454 DFT components: N(Alpha) : 143.000233616691 electrons N(Beta) : 140.000228698526 electrons N(Total) : 283.000462315217 electrons E(X) : -229.089285941371 Eh E(C) : -11.603112990680 Eh E(XC) : -240.692398932051 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95816064 Charge-correction : -0.00493478 Eh -0.13428 eV Free-energy (cav+disp) : 0.00740694 Eh 0.20155 eV Corrected G(solv) : -2859.17213268 Eh -77802.02911 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6276e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8639e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.8920e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4297e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (012_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (012_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (012_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 : 3.818625 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.068625 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.725732 -7530.0900 1 1.0000 -32.599900 -887.0884 2 1.0000 -28.304147 -770.1950 3 1.0000 -28.279885 -769.5348 4 1.0000 -28.278189 -769.4886 5 1.0000 -18.803490 -511.6690 6 1.0000 -14.197281 -386.3277 7 1.0000 -14.197167 -386.3246 8 1.0000 -14.196469 -386.3056 9 1.0000 -14.167495 -385.5171 10 1.0000 -14.167482 -385.5168 11 1.0000 -14.167421 -385.5151 12 1.0000 -10.084094 -274.4021 13 1.0000 -10.083922 -274.3975 14 1.0000 -10.083807 -274.3944 15 1.0000 -10.049312 -273.4557 16 1.0000 -10.049198 -273.4526 17 1.0000 -10.048388 -273.4305 18 1.0000 -10.046804 -273.3874 19 1.0000 -10.046770 -273.3865 20 1.0000 -10.045373 -273.3485 21 1.0000 -10.038790 -273.1694 22 1.0000 -10.037867 -273.1443 23 1.0000 -10.037831 -273.1433 24 1.0000 -10.036278 -273.1010 25 1.0000 -10.036222 -273.0995 26 1.0000 -10.034779 -273.0602 27 1.0000 -10.034710 -273.0584 28 1.0000 -10.034326 -273.0479 29 1.0000 -10.024268 -272.7742 30 1.0000 -10.023879 -272.7636 31 1.0000 -10.023274 -272.7472 32 1.0000 -10.023195 -272.7450 33 1.0000 -10.013200 -272.4730 34 1.0000 -10.012385 -272.4508 35 1.0000 -10.011941 -272.4388 36 1.0000 -10.011770 -272.4341 37 1.0000 -10.009013 -272.3591 38 1.0000 -10.007890 -272.3285 39 1.0000 -6.634750 -180.5407 40 1.0000 -3.634685 -98.9048 41 1.0000 -2.371646 -64.5358 42 1.0000 -2.319493 -63.1166 43 1.0000 -2.316113 -63.0246 44 1.0000 -0.969151 -26.3719 45 1.0000 -0.963052 -26.2060 46 1.0000 -0.962648 -26.1950 47 1.0000 -0.861387 -23.4395 48 1.0000 -0.845324 -23.0024 49 1.0000 -0.844210 -22.9721 50 1.0000 -0.808076 -21.9889 51 1.0000 -0.760579 -20.6964 52 1.0000 -0.749788 -20.4028 53 1.0000 -0.748930 -20.3794 54 1.0000 -0.746179 -20.3046 55 1.0000 -0.705393 -19.1947 56 1.0000 -0.700823 -19.0704 57 1.0000 -0.698386 -19.0040 58 1.0000 -0.694554 -18.8998 59 1.0000 -0.694483 -18.8978 60 1.0000 -0.648719 -17.6525 61 1.0000 -0.645456 -17.5637 62 1.0000 -0.645260 -17.5584 63 1.0000 -0.640801 -17.4371 64 1.0000 -0.640155 -17.4195 65 1.0000 -0.638828 -17.3834 66 1.0000 -0.607166 -16.5218 67 1.0000 -0.588822 -16.0227 68 1.0000 -0.588710 -16.0196 69 1.0000 -0.575973 -15.6730 70 1.0000 -0.560695 -15.2573 71 1.0000 -0.558365 -15.1939 72 1.0000 -0.550099 -14.9689 73 1.0000 -0.549289 -14.9469 74 1.0000 -0.514497 -14.0002 75 1.0000 -0.502813 -13.6822 76 1.0000 -0.501678 -13.6514 77 1.0000 -0.500810 -13.6277 78 1.0000 -0.477481 -12.9929 79 1.0000 -0.474837 -12.9210 80 1.0000 -0.474597 -12.9144 81 1.0000 -0.446730 -12.1562 82 1.0000 -0.434236 -11.8162 83 1.0000 -0.433931 -11.8079 84 1.0000 -0.425997 -11.5920 85 1.0000 -0.425891 -11.5891 86 1.0000 -0.425609 -11.5814 87 1.0000 -0.421328 -11.4649 88 1.0000 -0.415533 -11.3072 89 1.0000 -0.415408 -11.3038 90 1.0000 -0.412397 -11.2219 91 1.0000 -0.409500 -11.1431 92 1.0000 -0.403683 -10.9848 93 1.0000 -0.397746 -10.8232 94 1.0000 -0.396999 -10.8029 95 1.0000 -0.390077 -10.6145 96 1.0000 -0.388755 -10.5786 97 1.0000 -0.387527 -10.5452 98 1.0000 -0.385833 -10.4991 99 1.0000 -0.382113 -10.3978 100 1.0000 -0.370625 -10.0852 101 1.0000 -0.369479 -10.0540 102 1.0000 -0.364355 -9.9146 103 1.0000 -0.357239 -9.7210 104 1.0000 -0.354651 -9.6505 105 1.0000 -0.351224 -9.5573 106 1.0000 -0.349089 -9.4992 107 1.0000 -0.348435 -9.4814 108 1.0000 -0.341546 -9.2939 109 1.0000 -0.340867 -9.2755 110 1.0000 -0.339968 -9.2510 111 1.0000 -0.338810 -9.2195 112 1.0000 -0.336598 -9.1593 113 1.0000 -0.334351 -9.0982 114 1.0000 -0.334009 -9.0888 115 1.0000 -0.328448 -8.9375 116 1.0000 -0.316271 -8.6062 117 1.0000 -0.314388 -8.5549 118 1.0000 -0.313978 -8.5438 119 1.0000 -0.311596 -8.4790 120 1.0000 -0.308134 -8.3847 121 1.0000 -0.306377 -8.3369 122 1.0000 -0.304001 -8.2723 123 1.0000 -0.288863 -7.8604 124 1.0000 -0.288420 -7.8483 125 1.0000 -0.286469 -7.7952 126 1.0000 -0.279626 -7.6090 127 1.0000 -0.276336 -7.5195 128 1.0000 -0.261480 -7.1152 129 1.0000 -0.256097 -6.9688 130 1.0000 -0.243210 -6.6181 131 1.0000 -0.237763 -6.4699 132 1.0000 -0.234936 -6.3929 133 1.0000 -0.223598 -6.0844 134 1.0000 -0.223245 -6.0748 135 1.0000 -0.210356 -5.7241 136 1.0000 -0.208569 -5.6755 137 1.0000 -0.193568 -5.2673 138 1.0000 -0.162834 -4.4310 139 1.0000 -0.162767 -4.4291 140 1.0000 -0.144381 -3.9288 141 1.0000 -0.114925 -3.1273 142 1.0000 -0.110211 -2.9990 143 0.0000 -0.017303 -0.4708 144 0.0000 -0.014996 -0.4081 145 0.0000 0.021174 0.5762 146 0.0000 0.032186 0.8758 147 0.0000 0.033659 0.9159 148 0.0000 0.039110 1.0642 149 0.0000 0.042833 1.1655 150 0.0000 0.047816 1.3011 151 0.0000 0.060125 1.6361 152 0.0000 0.062275 1.6946 153 0.0000 0.065798 1.7905 154 0.0000 0.066215 1.8018 155 0.0000 0.080839 2.1997 156 0.0000 0.090095 2.4516 157 0.0000 0.091583 2.4921 158 0.0000 0.092468 2.5162 159 0.0000 0.097510 2.6534 160 0.0000 0.097727 2.6593 161 0.0000 0.100022 2.7217 162 0.0000 0.102943 2.8012 163 0.0000 0.107025 2.9123 164 0.0000 0.110924 3.0184 165 0.0000 0.111391 3.0311 166 0.0000 0.117590 3.1998 167 0.0000 0.119267 3.2454 168 0.0000 0.120127 3.2688 169 0.0000 0.121033 3.2935 170 0.0000 0.123881 3.3710 171 0.0000 0.132934 3.6173 172 0.0000 0.134510 3.6602 173 0.0000 0.137583 3.7438 174 0.0000 0.140221 3.8156 175 0.0000 0.143365 3.9011 176 0.0000 0.149926 4.0797 177 0.0000 0.150162 4.0861 178 0.0000 0.153889 4.1875 179 0.0000 0.159754 4.3471 180 0.0000 0.162392 4.4189 181 0.0000 0.164373 4.4728 182 0.0000 0.164516 4.4767 183 0.0000 0.165921 4.5149 184 0.0000 0.168696 4.5905 185 0.0000 0.170677 4.6444 186 0.0000 0.174207 4.7404 187 0.0000 0.178156 4.8479 188 0.0000 0.178231 4.8499 189 0.0000 0.180236 4.9045 190 0.0000 0.183688 4.9984 191 0.0000 0.187161 5.0929 192 0.0000 0.190721 5.1898 193 0.0000 0.196824 5.3558 194 0.0000 0.197949 5.3865 195 0.0000 0.198231 5.3941 196 0.0000 0.202077 5.4988 197 0.0000 0.211897 5.7660 198 0.0000 0.216222 5.8837 199 0.0000 0.217031 5.9057 200 0.0000 0.227178 6.1818 201 0.0000 0.229704 6.2506 202 0.0000 0.234886 6.3916 203 0.0000 0.240858 6.5541 204 0.0000 0.245260 6.6739 205 0.0000 0.248489 6.7617 206 0.0000 0.251638 6.8474 207 0.0000 0.254055 6.9132 208 0.0000 0.255487 6.9521 209 0.0000 0.259185 7.0528 210 0.0000 0.264064 7.1856 211 0.0000 0.265542 7.2258 212 0.0000 0.270381 7.3574 213 0.0000 0.279576 7.6076 214 0.0000 0.287709 7.8290 215 0.0000 0.290579 7.9070 216 0.0000 0.293051 7.9743 217 0.0000 0.298612 8.1257 218 0.0000 0.299566 8.1516 219 0.0000 0.305451 8.3118 220 0.0000 0.306576 8.3424 221 0.0000 0.311487 8.4760 222 0.0000 0.312208 8.4956 223 0.0000 0.324963 8.8427 224 0.0000 0.326547 8.8858 225 0.0000 0.336625 9.1600 226 0.0000 0.344837 9.3835 227 0.0000 0.362183 9.8555 228 0.0000 0.363659 9.8957 229 0.0000 0.372378 10.1329 230 0.0000 0.376088 10.2339 231 0.0000 0.380618 10.3572 232 0.0000 0.381446 10.3797 233 0.0000 0.385220 10.4824 234 0.0000 0.388851 10.5812 235 0.0000 0.395883 10.7725 236 0.0000 0.396683 10.7943 237 0.0000 0.401105 10.9146 238 0.0000 0.406364 11.0577 239 0.0000 0.412455 11.2235 240 0.0000 0.413428 11.2500 241 0.0000 0.418495 11.3878 242 0.0000 0.419874 11.4253 243 0.0000 0.430100 11.7036 244 0.0000 0.433875 11.8063 245 0.0000 0.440333 11.9821 246 0.0000 0.441094 12.0028 247 0.0000 0.451897 12.2967 248 0.0000 0.454507 12.3678 249 0.0000 0.457820 12.4579 250 0.0000 0.459851 12.5132 251 0.0000 0.463588 12.6149 252 0.0000 0.466605 12.6970 253 0.0000 0.470776 12.8105 254 0.0000 0.473454 12.8833 255 0.0000 0.475396 12.9362 256 0.0000 0.480512 13.0754 257 0.0000 0.480786 13.0828 258 0.0000 0.483592 13.1592 259 0.0000 0.489760 13.3270 260 0.0000 0.489973 13.3328 261 0.0000 0.495462 13.4822 262 0.0000 0.501433 13.6447 263 0.0000 0.509647 13.8682 264 0.0000 0.520653 14.1677 265 0.0000 0.523316 14.2402 266 0.0000 0.523929 14.2568 267 0.0000 0.535829 14.5806 268 0.0000 0.536687 14.6040 269 0.0000 0.547185 14.8897 270 0.0000 0.549162 14.9435 271 0.0000 0.549610 14.9556 272 0.0000 0.549826 14.9615 273 0.0000 0.559994 15.2382 274 0.0000 0.568885 15.4802 275 0.0000 0.569755 15.5038 276 0.0000 0.570468 15.5232 277 0.0000 0.574725 15.6391 278 0.0000 0.583180 15.8691 279 0.0000 0.583669 15.8824 280 0.0000 0.588957 16.0263 281 0.0000 0.594150 16.1676 282 0.0000 0.596666 16.2361 283 0.0000 0.601735 16.3740 284 0.0000 0.615780 16.7562 285 0.0000 0.624840 17.0028 286 0.0000 0.632995 17.2247 287 0.0000 0.635461 17.2918 288 0.0000 0.636721 17.3261 289 0.0000 0.638770 17.3818 290 0.0000 0.641592 17.4586 291 0.0000 0.646420 17.5900 292 0.0000 0.648406 17.6440 293 0.0000 0.654814 17.8184 294 0.0000 0.655051 17.8248 295 0.0000 0.658767 17.9260 296 0.0000 0.659885 17.9564 297 0.0000 0.662495 18.0274 298 0.0000 0.663594 18.0573 299 0.0000 0.665665 18.1137 300 0.0000 0.671818 18.2811 301 0.0000 0.675207 18.3733 302 0.0000 0.677604 18.4385 303 0.0000 0.680726 18.5235 304 0.0000 0.682566 18.5736 305 0.0000 0.683669 18.6036 306 0.0000 0.687859 18.7176 307 0.0000 0.689137 18.7524 308 0.0000 0.690821 18.7982 309 0.0000 0.691026 18.8038 310 0.0000 0.693558 18.8727 311 0.0000 0.695044 18.9131 312 0.0000 0.697992 18.9933 313 0.0000 0.698786 19.0149 314 0.0000 0.700105 19.0508 315 0.0000 0.702585 19.1183 316 0.0000 0.706505 19.2250 317 0.0000 0.710589 19.3361 318 0.0000 0.711882 19.3713 319 0.0000 0.712879 19.3984 320 0.0000 0.715722 19.4758 321 0.0000 0.716334 19.4924 322 0.0000 0.719450 19.5772 323 0.0000 0.722105 19.6495 324 0.0000 0.724524 19.7153 325 0.0000 0.726400 19.7664 326 0.0000 0.729863 19.8606 327 0.0000 0.731908 19.9162 328 0.0000 0.732171 19.9234 329 0.0000 0.732860 19.9421 330 0.0000 0.740019 20.1369 331 0.0000 0.742615 20.2076 332 0.0000 0.743882 20.2421 333 0.0000 0.748973 20.3806 334 0.0000 0.750564 20.4239 335 0.0000 0.752422 20.4745 336 0.0000 0.753258 20.4972 337 0.0000 0.755656 20.5624 338 0.0000 0.758376 20.6365 339 0.0000 0.761527 20.7222 340 0.0000 0.767932 20.8965 341 0.0000 0.779133 21.2013 342 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11.4168 242 0.0000 0.421349 11.4655 243 0.0000 0.431772 11.7491 244 0.0000 0.434703 11.8289 245 0.0000 0.441120 12.0035 246 0.0000 0.441554 12.0153 247 0.0000 0.453755 12.3473 248 0.0000 0.455249 12.3880 249 0.0000 0.458221 12.4688 250 0.0000 0.460407 12.5283 251 0.0000 0.463902 12.6234 252 0.0000 0.467641 12.7252 253 0.0000 0.472731 12.8637 254 0.0000 0.474802 12.9200 255 0.0000 0.475887 12.9496 256 0.0000 0.481295 13.0967 257 0.0000 0.481556 13.1038 258 0.0000 0.483788 13.1645 259 0.0000 0.490634 13.3508 260 0.0000 0.492778 13.4092 261 0.0000 0.499633 13.5957 262 0.0000 0.502784 13.6815 263 0.0000 0.510543 13.8926 264 0.0000 0.521244 14.1838 265 0.0000 0.524005 14.2589 266 0.0000 0.524642 14.2762 267 0.0000 0.536226 14.5914 268 0.0000 0.537838 14.6353 269 0.0000 0.548366 14.9218 270 0.0000 0.549427 14.9507 271 0.0000 0.549889 14.9632 272 0.0000 0.550071 14.9682 273 0.0000 0.561444 15.2777 274 0.0000 0.570236 15.5169 275 0.0000 0.570481 15.5236 276 0.0000 0.571031 15.5386 277 0.0000 0.575410 15.6577 278 0.0000 0.583688 15.8830 279 0.0000 0.584747 15.9118 280 0.0000 0.590320 16.0634 281 0.0000 0.594630 16.1807 282 0.0000 0.596811 16.2401 283 0.0000 0.602353 16.3909 284 0.0000 0.616993 16.7892 285 0.0000 0.627820 17.0838 286 0.0000 0.633449 17.2370 287 0.0000 0.638187 17.3660 288 0.0000 0.639094 17.3906 289 0.0000 0.641162 17.4469 290 0.0000 0.643595 17.5131 291 0.0000 0.649033 17.6611 292 0.0000 0.649780 17.6814 293 0.0000 0.655257 17.8304 294 0.0000 0.655587 17.8394 295 0.0000 0.659185 17.9373 296 0.0000 0.661147 17.9907 297 0.0000 0.663128 18.0446 298 0.0000 0.663701 18.0602 299 0.0000 0.666178 18.1276 300 0.0000 0.672326 18.2949 301 0.0000 0.676591 18.4110 302 0.0000 0.678145 18.4533 303 0.0000 0.681673 18.5493 304 0.0000 0.684283 18.6203 305 0.0000 0.686688 18.6857 306 0.0000 0.688597 18.7377 307 0.0000 0.689859 18.7720 308 0.0000 0.691069 18.8049 309 0.0000 0.691818 18.8253 310 0.0000 0.695077 18.9140 311 0.0000 0.696032 18.9400 312 0.0000 0.698264 19.0007 313 0.0000 0.700163 19.0524 314 0.0000 0.701708 19.0944 315 0.0000 0.703335 19.1387 316 0.0000 0.706745 19.2315 317 0.0000 0.712196 19.3798 318 0.0000 0.712624 19.3915 319 0.0000 0.713729 19.4215 320 0.0000 0.716103 19.4861 321 0.0000 0.716627 19.5004 322 0.0000 0.720415 19.6035 323 0.0000 0.722982 19.6733 324 0.0000 0.725834 19.7509 325 0.0000 0.727650 19.8004 326 0.0000 0.731186 19.8966 327 0.0000 0.732225 19.9249 328 0.0000 0.732595 19.9349 329 0.0000 0.734245 19.9798 330 0.0000 0.740594 20.1526 331 0.0000 0.742937 20.2163 332 0.0000 0.744717 20.2648 333 0.0000 0.749742 20.4015 334 0.0000 0.751186 20.4408 335 0.0000 0.753304 20.4985 336 0.0000 0.755783 20.5659 337 0.0000 0.756701 20.5909 338 0.0000 0.758735 20.6462 339 0.0000 0.762275 20.7426 340 0.0000 0.769003 20.9256 341 0.0000 0.779966 21.2240 342 0.0000 0.780983 21.2516 343 0.0000 0.785817 21.3832 344 0.0000 0.786911 21.4129 345 0.0000 0.798267 21.7220 346 0.0000 0.802366 21.8335 347 0.0000 0.806256 21.9394 348 0.0000 0.808823 22.0092 349 0.0000 0.810355 22.0509 350 0.0000 0.817945 22.2574 351 0.0000 0.825441 22.4614 352 0.0000 0.831343 22.6220 353 0.0000 0.832532 22.6544 354 0.0000 0.852991 23.2111 355 0.0000 0.854328 23.2474 356 0.0000 0.860749 23.4222 357 0.0000 0.866133 23.5687 358 0.0000 0.878527 23.9059 359 0.0000 0.879295 23.9268 360 0.0000 0.890297 24.2262 361 0.0000 0.897609 24.4252 362 0.0000 0.899592 24.4791 363 0.0000 0.904828 24.6216 364 0.0000 0.908685 24.7266 365 0.0000 0.914927 24.8964 366 0.0000 0.915418 24.9098 367 0.0000 0.923953 25.1420 368 0.0000 0.930809 25.3286 369 0.0000 0.935764 25.4634 370 0.0000 0.944160 25.6919 371 0.0000 0.950980 25.8775 372 0.0000 0.957301 26.0495 373 0.0000 0.960492 26.1363 374 0.0000 0.978353 26.6223 375 0.0000 0.979223 26.6460 376 0.0000 0.987398 26.8685 377 0.0000 0.989753 26.9325 378 0.0000 0.994252 27.0550 379 0.0000 1.006214 27.3805 380 0.0000 1.023965 27.8635 381 0.0000 1.026844 27.9418 382 0.0000 1.031839 28.0778 383 0.0000 1.037343 28.2275 384 0.0000 1.038195 28.2507 385 0.0000 1.050554 28.5870 386 0.0000 1.053124 28.6570 387 0.0000 1.054904 28.7054 388 0.0000 1.060510 28.8579 389 0.0000 1.061361 28.8811 390 0.0000 1.075872 29.2760 391 0.0000 1.086250 29.5584 392 0.0000 1.094538 29.7839 393 0.0000 1.095052 29.7979 394 0.0000 1.105291 30.0765 395 0.0000 1.107148 30.1270 396 0.0000 1.125478 30.6258 397 0.0000 1.129707 30.7409 398 0.0000 1.138576 30.9822 399 0.0000 1.144688 31.1485 400 0.0000 1.162477 31.6326 401 0.0000 1.168126 31.7863 402 0.0000 1.173838 31.9418 403 0.0000 1.175236 31.9798 404 0.0000 1.188332 32.3362 405 0.0000 1.194704 32.5096 406 0.0000 1.202682 32.7266 407 0.0000 1.217189 33.1214 408 0.0000 1.227839 33.4112 409 0.0000 1.229495 33.4563 410 0.0000 1.239340 33.7241 411 0.0000 1.247183 33.9376 412 0.0000 1.256831 34.2001 413 0.0000 1.264051 34.3966 414 0.0000 1.269873 34.5550 415 0.0000 1.275976 34.7211 416 0.0000 1.278015 34.7766 417 0.0000 1.300022 35.3754 418 0.0000 1.317441 35.8494 419 0.0000 1.319068 35.8937 420 0.0000 1.330172 36.1958 421 0.0000 1.340106 36.4661 422 0.0000 1.353230 36.8233 423 0.0000 1.362060 37.0635 424 0.0000 1.370019 37.2801 425 0.0000 1.376853 37.4661 426 0.0000 1.384368 37.6706 427 0.0000 1.385930 37.7131 428 0.0000 1.404329 38.2137 429 0.0000 1.410425 38.3796 430 0.0000 1.419077 38.6150 431 0.0000 1.425866 38.7998 432 0.0000 1.431011 38.9398 433 0.0000 1.440926 39.2096 434 0.0000 1.451649 39.5014 435 0.0000 1.457335 39.6561 436 0.0000 1.460250 39.7354 437 0.0000 1.461336 39.7650 438 0.0000 1.484356 40.3914 439 0.0000 1.490414 40.5562 440 0.0000 1.502828 40.8940 441 0.0000 1.515810 41.2473 442 0.0000 1.520538 41.3759 443 0.0000 1.523205 41.4485 444 0.0000 1.539616 41.8951 445 0.0000 1.560831 42.4724 446 0.0000 1.561199 42.4824 447 0.0000 1.565604 42.6022 448 0.0000 1.569419 42.7061 449 0.0000 1.594260 43.3820 450 0.0000 1.626269 44.2530 451 0.0000 1.636565 44.5332 452 0.0000 1.639770 44.6204 453 0.0000 1.651092 44.9285 454 0.0000 1.666708 45.3534 455 0.0000 1.677288 45.6413 456 0.0000 1.682342 45.7789 457 0.0000 1.695572 46.1389 458 0.0000 1.706619 46.4395 459 0.0000 1.708722 46.4967 460 0.0000 1.711308 46.5671 461 0.0000 1.716731 46.7146 462 0.0000 1.721228 46.8370 463 0.0000 1.729697 47.0674 464 0.0000 1.738721 47.3130 465 0.0000 1.742491 47.4156 466 0.0000 1.749110 47.5957 467 0.0000 1.771851 48.2145 468 0.0000 1.773156 48.2500 469 0.0000 1.776799 48.3492 470 0.0000 1.781249 48.4702 471 0.0000 1.783580 48.5337 472 0.0000 1.797885 48.9229 473 0.0000 1.809869 49.2490 474 0.0000 1.817953 49.4690 475 0.0000 1.818481 49.4834 476 0.0000 1.826019 49.6885 477 0.0000 1.831609 49.8406 478 0.0000 1.845569 50.2205 479 0.0000 1.856634 50.5216 480 0.0000 1.858448 50.5709 481 0.0000 1.862500 50.6812 482 0.0000 1.876852 51.0717 483 0.0000 1.880231 51.1637 484 0.0000 1.884722 51.2859 485 0.0000 1.886913 51.3455 486 0.0000 1.892425 51.4955 487 0.0000 1.914314 52.0911 488 0.0000 1.918710 52.2107 489 0.0000 1.927124 52.4397 490 0.0000 1.929356 52.5004 491 0.0000 1.952861 53.1400 492 0.0000 1.954767 53.1919 493 0.0000 1.957832 53.2753 494 0.0000 1.960601 53.3507 495 0.0000 1.967216 53.5307 496 0.0000 1.971350 53.6432 497 0.0000 2.003341 54.5137 498 0.0000 2.005947 54.5846 499 0.0000 2.009256 54.6746 500 0.0000 2.015280 54.8386 501 0.0000 2.016002 54.8582 502 0.0000 2.019667 54.9579 503 0.0000 2.034210 55.3537 504 0.0000 2.048494 55.7423 505 0.0000 2.052837 55.8605 506 0.0000 2.056784 55.9679 507 0.0000 2.060944 56.0811 508 0.0000 2.064201 56.1698 509 0.0000 2.066092 56.2212 510 0.0000 2.069739 56.3205 511 0.0000 2.088498 56.8309 512 0.0000 2.096992 57.0620 513 0.0000 2.101557 57.1863 514 0.0000 2.104038 57.2538 515 0.0000 2.105867 57.3036 516 0.0000 2.117693 57.6254 517 0.0000 2.126380 57.8617 518 0.0000 2.131964 58.0137 519 0.0000 2.132225 58.0208 520 0.0000 2.135704 58.1155 521 0.0000 2.136848 58.1466 522 0.0000 2.139446 58.2173 523 0.0000 2.139733 58.2251 524 0.0000 2.143691 58.3328 525 0.0000 2.148768 58.4709 526 0.0000 2.153045 58.5873 527 0.0000 2.165621 58.9296 528 0.0000 2.166433 58.9516 529 0.0000 2.168991 59.0213 530 0.0000 2.174753 59.1780 531 0.0000 2.178291 59.2743 532 0.0000 2.183989 59.4294 533 0.0000 2.185585 59.4728 534 0.0000 2.196583 59.7721 535 0.0000 2.200506 59.8788 536 0.0000 2.206706 60.0475 537 0.0000 2.216335 60.3096 538 0.0000 2.219420 60.3935 539 0.0000 2.228957 60.6530 540 0.0000 2.242920 61.0330 541 0.0000 2.248170 61.1758 542 0.0000 2.251114 61.2559 543 0.0000 2.253457 61.3197 544 0.0000 2.261005 61.5251 545 0.0000 2.268368 61.7254 546 0.0000 2.276111 61.9361 547 0.0000 2.293306 62.4040 548 0.0000 2.301457 62.6258 549 0.0000 2.306667 62.7676 550 0.0000 2.315034 62.9953 551 0.0000 2.318714 63.0954 552 0.0000 2.325485 63.2797 553 0.0000 2.332881 63.4809 554 0.0000 2.334898 63.5358 555 0.0000 2.355413 64.0941 556 0.0000 2.361601 64.2624 557 0.0000 2.384626 64.8890 558 0.0000 2.401618 65.3513 559 0.0000 2.425186 65.9927 560 0.0000 2.427513 66.0560 561 0.0000 2.432749 66.1985 562 0.0000 2.433317 66.2139 563 0.0000 2.444772 66.5256 564 0.0000 2.448735 66.6335 565 0.0000 2.450732 66.6878 566 0.0000 2.454466 66.7894 567 0.0000 2.464739 67.0689 568 0.0000 2.466211 67.1090 569 0.0000 2.468345 67.1671 570 0.0000 2.518090 68.5207 571 0.0000 2.538993 69.0895 572 0.0000 2.570745 69.9535 573 0.0000 2.608682 70.9859 574 0.0000 2.610987 71.0486 575 0.0000 2.626727 71.4769 576 0.0000 2.628063 71.5132 577 0.0000 2.631039 71.5942 578 0.0000 2.632670 71.6386 579 0.0000 2.642690 71.9113 580 0.0000 2.646874 72.0251 581 0.0000 2.648363 72.0656 582 0.0000 2.650898 72.1346 583 0.0000 2.665828 72.5409 584 0.0000 2.681271 72.9611 585 0.0000 2.685410 73.0737 586 0.0000 2.697575 73.4047 587 0.0000 2.706975 73.6605 588 0.0000 2.708895 73.7128 589 0.0000 2.726021 74.1788 590 0.0000 2.729387 74.2704 591 0.0000 2.736829 74.4729 592 0.0000 2.741372 74.5965 593 0.0000 2.758151 75.0531 594 0.0000 2.778947 75.6190 595 0.0000 2.788593 75.8815 596 0.0000 2.800821 76.2142 597 0.0000 2.809654 76.4546 598 0.0000 2.822731 76.8104 599 0.0000 2.827369 76.9366 600 0.0000 2.842400 77.3456 601 0.0000 2.849226 77.5314 602 0.0000 2.858757 77.7907 603 0.0000 2.868446 78.0544 604 0.0000 2.869304 78.0777 605 0.0000 2.902109 78.9704 606 0.0000 2.974148 80.9307 607 0.0000 2.975232 80.9602 608 0.0000 2.990433 81.3738 609 0.0000 3.006313 81.8059 610 0.0000 3.075421 83.6865 611 0.0000 3.080759 83.8317 612 0.0000 3.087492 84.0149 613 0.0000 3.093111 84.1678 614 0.0000 3.095014 84.2196 615 0.0000 3.120055 84.9010 616 0.0000 3.161130 86.0187 617 0.0000 3.164448 86.1090 618 0.0000 3.197265 87.0020 619 0.0000 3.216957 87.5379 620 0.0000 3.218585 87.5821 621 0.0000 3.225835 87.7794 622 0.0000 3.227303 87.8194 623 0.0000 3.245676 88.3193 624 0.0000 3.274802 89.1119 625 0.0000 3.318795 90.3090 626 0.0000 3.322733 90.4162 627 0.0000 3.342508 90.9543 628 0.0000 3.377055 91.8943 629 0.0000 3.389041 92.2205 630 0.0000 3.405470 92.6676 631 0.0000 3.410056 92.7923 632 0.0000 3.413548 92.8874 633 0.0000 3.433748 93.4370 634 0.0000 3.464205 94.2658 635 0.0000 3.466937 94.3402 636 0.0000 3.506826 95.4256 637 0.0000 3.521301 95.8195 638 0.0000 3.553333 96.6911 639 0.0000 3.588739 97.6545 640 0.0000 3.591535 97.7306 641 0.0000 3.621198 98.5378 642 0.0000 3.641434 99.0885 643 0.0000 3.656170 99.4895 644 0.0000 3.669440 99.8505 645 0.0000 3.704116 100.7941 646 0.0000 3.713635 101.0532 647 0.0000 3.788106 103.0796 648 0.0000 3.826095 104.1133 649 0.0000 3.831008 104.2470 650 0.0000 3.841620 104.5358 651 0.0000 3.920346 106.6780 652 0.0000 3.932962 107.0213 653 0.0000 3.964099 107.8686 654 0.0000 4.004566 108.9698 655 0.0000 4.070354 110.7600 656 0.0000 4.072516 110.8188 657 0.0000 4.114784 111.9690 658 0.0000 4.151021 112.9550 659 0.0000 4.165851 113.3586 660 0.0000 4.204141 114.4005 661 0.0000 4.247863 115.5902 662 0.0000 4.249939 115.6467 663 0.0000 4.433076 120.6301 664 0.0000 4.455619 121.2435 665 0.0000 4.598124 125.1213 666 0.0000 5.240207 142.5933 667 0.0000 5.247661 142.7961 668 0.0000 5.252545 142.9290 669 0.0000 5.252881 142.9382 670 0.0000 5.373486 146.2200 671 0.0000 5.379732 146.3899 672 0.0000 5.625468 153.0768 673 0.0000 6.424058 174.8075 674 0.0000 6.434973 175.1045 675 0.0000 6.580615 179.0676 676 0.0000 6.582634 179.1226 677 0.0000 6.999859 190.4759 678 0.0000 10.043665 273.3020 679 0.0000 10.044152 273.3153 680 0.0000 10.049945 273.4729 681 0.0000 10.053268 273.5633 682 0.0000 10.055972 273.6369 683 0.0000 10.056052 273.6391 684 0.0000 10.075896 274.1791 685 0.0000 10.078344 274.2457 686 0.0000 10.150981 276.2222 687 0.0000 10.634677 289.3843 688 0.0000 10.709076 291.4088 689 0.0000 10.713620 291.5324 690 0.0000 10.751030 292.5504 691 0.0000 10.868491 295.7467 692 0.0000 10.882624 296.1312 693 0.0000 11.069175 301.2076 694 0.0000 22.255384 605.5998 695 0.0000 22.308667 607.0497 696 0.0000 22.423090 610.1633 697 0.0000 43.922200 1195.1838 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.674727 2.277974 1 O : -1.053371 0.578277 2 C : -0.275572 0.071849 3 C : -0.363099 0.073906 4 C : -0.365116 0.073667 5 N : -0.071801 -0.014525 6 C : -0.081399 0.001254 7 C : -0.073247 0.002651 8 N : -0.051407 -0.017078 9 B : 0.210988 0.016772 10 N : -0.045393 -0.018217 11 N : -0.082369 -0.014572 12 C : -0.076662 -0.000411 13 C : -0.075436 0.005052 14 N : -0.051403 -0.016916 15 N : -0.071255 -0.014453 16 C : -0.080501 0.001229 17 C : -0.073403 0.002716 18 C : -0.145584 0.000173 19 C : -0.275749 0.000261 20 C : -0.293712 -0.001278 21 C : -0.270474 -0.000061 22 C : -0.120872 0.000293 23 C : -0.283229 0.000317 24 C : -0.278461 -0.000922 25 C : -0.277017 -0.000868 26 C : -0.147530 0.000229 27 C : -0.271671 0.000108 28 C : -0.286707 -0.001486 29 C : -0.275418 0.000256 30 H : 0.127003 0.000046 31 H : 0.123585 -0.000081 32 H : 0.105086 0.000004 33 H : 0.109671 0.000208 34 H : 0.189420 -0.002998 35 H : 0.104339 -0.000072 36 H : 0.164453 -0.002274 37 H : 0.102668 0.000166 38 H : 0.126783 -0.000078 39 H : 0.126687 -0.000080 40 H : 0.127933 0.000054 41 H : 0.101747 -0.000070 42 H : 0.110510 0.000185 43 H : 0.101890 -0.000073 44 H : 0.110318 0.000186 45 H : 0.161997 -0.003126 46 H : 0.101113 0.000162 47 H : 0.103949 -0.000092 48 H : 0.110902 0.000203 49 H : 0.181490 -0.002730 50 H : 0.122825 -0.000079 51 H : 0.131852 -0.000061 52 H : 0.126974 0.000044 53 H : 0.131691 -0.000064 54 H : 0.105780 -0.000010 55 H : 0.163001 -0.003102 56 C : 0.071474 0.000092 57 C : -0.189794 0.000113 58 C : -0.074037 -0.000043 59 C : -0.114790 0.000088 60 C : -0.074474 -0.000043 61 C : -0.189106 0.000114 62 H : 0.099150 0.000037 63 H : 0.081835 0.000004 64 H : 0.092881 -0.000003 65 H : 0.081766 0.000004 66 H : 0.099376 0.000038 67 H : 0.101038 0.001926 68 H : 0.102439 0.001118 69 H : 0.098605 0.002206 70 H : 0.105118 0.000931 71 H : 0.100698 0.001922 72 H : 0.102636 0.001104 73 H : 0.163656 -0.002072 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.685144 s : 6.685144 pz : 4.115003 p : 12.331075 px : 4.111538 py : 4.104534 dz2 : 1.289604 d : 7.303227 dxz : 1.225611 dyz : 1.521203 dx2y2 : 1.789188 dxy : 1.477621 f0 : 0.001367 f : 0.005766 f+1 : 0.001456 f-1 : 0.000858 f+2 : 0.000676 f-2 : 0.000755 f+3 : 0.000396 f-3 : 0.000258 g0 : 0.000013 g : 0.000062 g+1 : 0.000018 g-1 : 0.000008 g+2 : 0.000007 g-2 : 0.000006 g+3 : 0.000004 g-3 : 0.000003 g+4 : 0.000002 g-4 : 0.000001 1 O s : 3.886368 s : 3.886368 pz : 1.679807 p : 5.155229 px : 1.734586 py : 1.740836 dz2 : 0.003833 d : 0.011038 dxz : 0.003107 dyz : 0.002572 dx2y2 : 0.000828 dxy : 0.000699 f0 : 0.000234 f : 0.000735 f+1 : 0.000226 f-1 : 0.000135 f+2 : 0.000061 f-2 : 0.000066 f+3 : 0.000005 f-3 : 0.000008 2 C s : 3.468610 s : 3.468610 pz : 1.040896 p : 2.629218 px : 0.741218 py : 0.847103 dz2 : 0.040405 d : 0.164439 dxz : 0.045829 dyz : 0.031364 dx2y2 : 0.017773 dxy : 0.029068 f0 : 0.002585 f : 0.013305 f+1 : 0.001111 f-1 : 0.001958 f+2 : 0.001884 f-2 : 0.002089 f+3 : 0.000652 f-3 : 0.003026 3 C s : 3.510709 s : 3.510709 pz : 0.866375 p : 2.677485 px : 0.960324 py : 0.850786 dz2 : 0.032833 d : 0.161782 dxz : 0.032161 dyz : 0.038732 dx2y2 : 0.033358 dxy : 0.024698 f0 : 0.001866 f : 0.013122 f+1 : 0.001504 f-1 : 0.002741 f+2 : 0.001521 f-2 : 0.001790 f+3 : 0.000976 f-3 : 0.002724 4 C s : 3.511851 s : 3.511851 pz : 0.866186 p : 2.678370 px : 0.962577 py : 0.849607 dz2 : 0.032966 d : 0.161778 dxz : 0.032099 dyz : 0.038591 dx2y2 : 0.033510 dxy : 0.024613 f0 : 0.001870 f : 0.013116 f+1 : 0.001500 f-1 : 0.002731 f+2 : 0.001526 f-2 : 0.001788 f+3 : 0.000985 f-3 : 0.002716 5 N s : 3.335966 s : 3.335966 pz : 1.095872 p : 3.703086 px : 1.290641 py : 1.316573 dz2 : 0.007393 d : 0.032750 dxz : 0.006609 dyz : 0.008001 dx2y2 : 0.006132 dxy : 0.004615 6 C s : 3.242238 s : 3.242238 pz : 0.890046 p : 2.790574 px : 0.964929 py : 0.935598 dz2 : 0.010759 d : 0.048588 dxz : 0.012013 dyz : 0.010603 dx2y2 : 0.006185 dxy : 0.009028 7 C s : 3.225634 s : 3.225634 pz : 0.892652 p : 2.796867 px : 0.941642 py : 0.962573 dz2 : 0.010589 d : 0.050746 dxz : 0.011168 dyz : 0.008426 dx2y2 : 0.011667 dxy : 0.008896 8 N s : 3.361583 s : 3.361583 pz : 1.231564 p : 3.662058 px : 1.213526 py : 1.216968 dz2 : 0.007846 d : 0.027766 dxz : 0.004958 dyz : 0.005885 dx2y2 : 0.004878 dxy : 0.004200 9 B s : 2.671006 s : 2.671006 pz : 0.738122 p : 1.971590 px : 0.620369 py : 0.613100 dz2 : 0.025165 d : 0.146416 dxz : 0.019573 dyz : 0.033155 dx2y2 : 0.041567 dxy : 0.026956 10 N s : 3.356771 s : 3.356771 pz : 1.116622 p : 3.660541 px : 1.131393 py : 1.412525 dz2 : 0.006692 d : 0.028081 dxz : 0.010693 dyz : 0.005132 dx2y2 : 0.002831 dxy : 0.002734 11 N s : 3.338693 s : 3.338693 pz : 1.055676 p : 3.710932 px : 1.189715 py : 1.465541 dz2 : 0.008339 d : 0.032744 dxz : 0.009642 dyz : 0.005786 dx2y2 : 0.005103 dxy : 0.003874 12 C s : 3.249320 s : 3.249320 pz : 0.819925 p : 2.778769 px : 0.838829 py : 1.120014 dz2 : 0.014824 d : 0.048573 dxz : 0.012281 dyz : 0.010442 dx2y2 : 0.006375 dxy : 0.004651 13 C s : 3.253321 s : 3.253321 pz : 0.826180 p : 2.771535 px : 0.849253 py : 1.096101 dz2 : 0.013571 d : 0.050580 dxz : 0.016216 dyz : 0.005395 dx2y2 : 0.005331 dxy : 0.010068 14 N s : 3.361313 s : 3.361313 pz : 1.232529 p : 3.662314 px : 1.211781 py : 1.218004 dz2 : 0.007848 d : 0.027776 dxz : 0.004968 dyz : 0.005864 dx2y2 : 0.004889 dxy : 0.004207 15 N s : 3.335913 s : 3.335913 pz : 1.094211 p : 3.702564 px : 1.288338 py : 1.320015 dz2 : 0.007427 d : 0.032778 dxz : 0.006684 dyz : 0.007935 dx2y2 : 0.006147 dxy : 0.004585 16 C s : 3.241487 s : 3.241487 pz : 0.890840 p : 2.790431 px : 0.963592 py : 0.935999 dz2 : 0.010730 d : 0.048583 dxz : 0.012031 dyz : 0.010560 dx2y2 : 0.006196 dxy : 0.009065 17 C s : 3.225928 s : 3.225928 pz : 0.892809 p : 2.796714 px : 0.940493 py : 0.963413 dz2 : 0.010602 d : 0.050761 dxz : 0.011220 dyz : 0.008373 dx2y2 : 0.011687 dxy : 0.008879 18 C s : 3.158386 s : 3.158386 pz : 0.865911 p : 2.923642 px : 1.046223 py : 1.011508 dz2 : 0.016695 d : 0.063556 dxz : 0.009831 dyz : 0.014341 dx2y2 : 0.011046 dxy : 0.011644 19 C s : 3.106381 s : 3.106381 pz : 1.065956 p : 3.139690 px : 1.046869 py : 1.026866 dz2 : 0.006454 d : 0.029678 dxz : 0.001746 dyz : 0.008091 dx2y2 : 0.008792 dxy : 0.004594 20 C s : 3.121152 s : 3.121152 pz : 1.000327 p : 3.143340 px : 1.066312 py : 1.076701 dz2 : 0.008635 d : 0.029220 dxz : 0.002100 dyz : 0.005459 dx2y2 : 0.006740 dxy : 0.006286 21 C s : 3.102701 s : 3.102701 pz : 1.020145 p : 3.138612 px : 1.002932 py : 1.115535 dz2 : 0.006633 d : 0.029160 dxz : 0.003478 dyz : 0.006271 dx2y2 : 0.004923 dxy : 0.007854 22 C s : 3.150118 s : 3.150118 pz : 0.936430 p : 2.907257 px : 0.920774 py : 1.050053 dz2 : 0.007737 d : 0.063497 dxz : 0.018099 dyz : 0.013611 dx2y2 : 0.014406 dxy : 0.009644 23 C s : 3.110032 s : 3.110032 pz : 1.048311 p : 3.143469 px : 1.032533 py : 1.062625 dz2 : 0.001231 d : 0.029729 dxz : 0.008243 dyz : 0.009704 dx2y2 : 0.007965 dxy : 0.002585 24 C s : 3.111871 s : 3.111871 pz : 1.031208 p : 3.137401 px : 1.110757 py : 0.995436 dz2 : 0.001788 d : 0.029188 dxz : 0.009208 dyz : 0.007830 dx2y2 : 0.008969 dxy : 0.001393 25 C s : 3.111335 s : 3.111335 pz : 1.031447 p : 3.136497 px : 1.109596 py : 0.995454 dz2 : 0.001761 d : 0.029185 dxz : 0.009286 dyz : 0.007800 dx2y2 : 0.008962 dxy : 0.001376 26 C s : 3.159351 s : 3.159351 pz : 0.864787 p : 2.924587 px : 1.049291 py : 1.010509 dz2 : 0.016753 d : 0.063593 dxz : 0.009974 dyz : 0.014181 dx2y2 : 0.011137 dxy : 0.011547 27 C s : 3.102928 s : 3.102928 pz : 1.017309 p : 3.139630 px : 1.001055 py : 1.121266 dz2 : 0.006731 d : 0.029112 dxz : 0.003637 dyz : 0.005965 dx2y2 : 0.005009 dxy : 0.007770 28 C s : 3.115155 s : 3.115155 pz : 1.002672 p : 3.142283 px : 1.061998 py : 1.077614 dz2 : 0.008690 d : 0.029268 dxz : 0.002298 dyz : 0.005205 dx2y2 : 0.007144 dxy : 0.005932 29 C s : 3.106682 s : 3.106682 pz : 1.065745 p : 3.139071 px : 1.048779 py : 1.024547 dz2 : 0.006456 d : 0.029665 dxz : 0.001908 dyz : 0.007902 dx2y2 : 0.008798 dxy : 0.004601 30 H s : 0.872997 s : 0.872997 31 H s : 0.876415 s : 0.876415 32 H s : 0.894914 s : 0.894914 33 H s : 0.890329 s : 0.890329 34 H s : 0.810580 s : 0.810580 35 H s : 0.895661 s : 0.895661 36 H s : 0.835547 s : 0.835547 37 H s : 0.897332 s : 0.897332 38 H s : 0.873217 s : 0.873217 39 H s : 0.873313 s : 0.873313 40 H s : 0.872067 s : 0.872067 41 H s : 0.898253 s : 0.898253 42 H s : 0.889490 s : 0.889490 43 H s : 0.898110 s : 0.898110 44 H s : 0.889682 s : 0.889682 45 H s : 0.838003 s : 0.838003 46 H s : 0.898887 s : 0.898887 47 H s : 0.896051 s : 0.896051 48 H s : 0.889098 s : 0.889098 49 H s : 0.818510 s : 0.818510 50 H s : 0.877175 s : 0.877175 51 H s : 0.868148 s : 0.868148 52 H s : 0.873026 s : 0.873026 53 H s : 0.868309 s : 0.868309 54 H s : 0.894220 s : 0.894220 55 H s : 0.836999 s : 0.836999 56 C s : 3.100573 s : 3.100573 pz : 0.976132 p : 2.795256 px : 0.939533 py : 0.879591 dz2 : 0.006323 d : 0.032696 dxz : 0.003716 dyz : 0.011306 dx2y2 : 0.005398 dxy : 0.005953 57 C s : 3.256909 s : 3.256909 pz : 0.956853 p : 2.896483 px : 0.987809 py : 0.951820 dz2 : 0.009609 d : 0.036402 dxz : 0.005477 dyz : 0.012475 dx2y2 : 0.005680 dxy : 0.003161 58 C s : 3.202725 s : 3.202725 pz : 0.957932 p : 2.835369 px : 0.999363 py : 0.878074 dz2 : 0.008426 d : 0.035944 dxz : 0.005437 dyz : 0.013141 dx2y2 : 0.005498 dxy : 0.003441 59 C s : 3.217861 s : 3.217861 pz : 0.883747 p : 2.860906 px : 0.998203 py : 0.978956 dz2 : 0.011719 d : 0.036023 dxz : 0.002562 dyz : 0.009565 dx2y2 : 0.005493 dxy : 0.006684 60 C s : 3.202770 s : 3.202770 pz : 0.958692 p : 2.835753 px : 0.999664 py : 0.877397 dz2 : 0.008471 d : 0.035951 dxz : 0.005468 dyz : 0.013081 dx2y2 : 0.005534 dxy : 0.003397 61 C s : 3.256755 s : 3.256755 pz : 0.955996 p : 2.895937 px : 0.987188 py : 0.952754 dz2 : 0.009544 d : 0.036413 dxz : 0.005457 dyz : 0.012577 dx2y2 : 0.005620 dxy : 0.003216 62 H s : 0.900850 s : 0.900850 63 H s : 0.918165 s : 0.918165 64 H s : 0.907119 s : 0.907119 65 H s : 0.918234 s : 0.918234 66 H s : 0.900624 s : 0.900624 67 H s : 0.898962 s : 0.898962 68 H s : 0.897561 s : 0.897561 69 H s : 0.901395 s : 0.901395 70 H s : 0.894882 s : 0.894882 71 H s : 0.899302 s : 0.899302 72 H s : 0.897364 s : 0.897364 73 H s : 0.836344 s : 0.836344 SPIN 0 Cos : 0.014023 s : 0.014023 pz : 0.048999 p : 0.070822 px : 0.022119 py : -0.000296 dz2 : 0.671944 d : 2.192969 dxz : 0.682396 dyz : 0.346049 dx2y2 : 0.105954 dxy : 0.386627 f0 : 0.000027 f : 0.000142 f+1 : -0.000028 f-1 : 0.000077 f+2 : 0.000052 f-2 : 0.000016 f+3 : -0.000000 f-3 : -0.000002 g0 : 0.000004 g : 0.000019 g+1 : 0.000004 g-1 : 0.000002 g+2 : 0.000002 g-2 : 0.000002 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.020519 s : 0.020519 pz : 0.192822 p : 0.557991 px : 0.180360 py : 0.184809 dz2 : -0.000202 d : -0.000283 dxz : -0.000122 dyz : 0.000053 dx2y2 : 0.000026 dxy : -0.000038 f0 : 0.000015 f : 0.000051 f+1 : 0.000007 f-1 : 0.000019 f+2 : 0.000008 f-2 : -0.000000 f+3 : 0.000001 f-3 : -0.000000 2 C s : 0.042520 s : 0.042520 pz : 0.030534 p : 0.027360 px : -0.000708 py : -0.002467 dz2 : 0.001212 d : 0.001716 dxz : 0.001358 dyz : -0.000888 dx2y2 : 0.000181 dxy : -0.000147 f0 : 0.000044 f : 0.000253 f+1 : 0.000112 f-1 : -0.000004 f+2 : 0.000088 f-2 : -0.000014 f+3 : 0.000015 f-3 : 0.000012 3 C s : 0.047078 s : 0.047078 pz : 0.013933 p : 0.024721 px : 0.018033 py : -0.007246 dz2 : 0.000354 d : 0.001886 dxz : 0.000685 dyz : 0.000107 dx2y2 : -0.000648 dxy : 0.001388 f0 : 0.000041 f : 0.000222 f+1 : 0.000030 f-1 : 0.000061 f+2 : 0.000005 f-2 : 0.000040 f+3 : 0.000054 f-3 : -0.000008 4 C s : 0.046279 s : 0.046279 pz : 0.014276 p : 0.025292 px : 0.017945 py : -0.006929 dz2 : 0.000340 d : 0.001877 dxz : 0.000656 dyz : 0.000115 dx2y2 : -0.000623 dxy : 0.001389 f0 : 0.000041 f : 0.000220 f+1 : 0.000029 f-1 : 0.000061 f+2 : 0.000005 f-2 : 0.000039 f+3 : 0.000053 f-3 : -0.000009 5 N s : -0.002129 s : -0.002129 pz : -0.001314 p : -0.012889 px : -0.005909 py : -0.005666 dz2 : 0.000096 d : 0.000493 dxz : 0.000048 dyz : 0.000218 dx2y2 : 0.000050 dxy : 0.000080 6 C s : 0.000885 s : 0.000885 pz : 0.001049 p : 0.000384 px : 0.000548 py : -0.001213 dz2 : 0.000011 d : -0.000015 dxz : -0.000011 dyz : -0.000042 dx2y2 : -0.000014 dxy : 0.000041 7 C s : 0.001074 s : 0.001074 pz : -0.000150 p : 0.001694 px : 0.001073 py : 0.000770 dz2 : 0.000008 d : -0.000116 dxz : -0.000001 dyz : 0.000001 dx2y2 : -0.000134 dxy : 0.000010 8 N s : -0.002592 s : -0.002592 pz : -0.002877 p : -0.014847 px : -0.006463 py : -0.005506 dz2 : 0.000039 d : 0.000361 dxz : 0.000091 dyz : 0.000149 dx2y2 : 0.000042 dxy : 0.000040 9 B s : 0.002158 s : 0.002158 pz : 0.012937 p : 0.015305 px : 0.002022 py : 0.000345 dz2 : 0.000086 d : -0.000691 dxz : -0.000008 dyz : -0.000066 dx2y2 : -0.000377 dxy : -0.000326 10 N s : -0.002500 s : -0.002500 pz : -0.001198 p : -0.016124 px : -0.002074 py : -0.012852 dz2 : 0.000168 d : 0.000407 dxz : 0.000172 dyz : -0.000001 dx2y2 : 0.000067 dxy : 0.000001 11 N s : -0.002317 s : -0.002317 pz : -0.001362 p : -0.012809 px : 0.001320 py : -0.012766 dz2 : 0.000122 d : 0.000554 dxz : 0.000346 dyz : 0.000009 dx2y2 : 0.000061 dxy : 0.000015 12 C s : 0.000657 s : 0.000657 pz : 0.003199 p : -0.001080 px : -0.000415 py : -0.003864 dz2 : 0.000034 d : 0.000012 dxz : 0.000134 dyz : -0.000161 dx2y2 : 0.000014 dxy : -0.000009 13 C s : 0.001581 s : 0.001581 pz : 0.001952 p : 0.003631 px : 0.001873 py : -0.000194 dz2 : 0.000045 d : -0.000160 dxz : 0.000016 dyz : -0.000039 dx2y2 : -0.000003 dxy : -0.000178 14 N s : -0.002545 s : -0.002545 pz : -0.002871 p : -0.014731 px : -0.006369 py : -0.005491 dz2 : 0.000039 d : 0.000360 dxz : 0.000092 dyz : 0.000147 dx2y2 : 0.000042 dxy : 0.000040 15 N s : -0.002125 s : -0.002125 pz : -0.001248 p : -0.012819 px : -0.005771 py : -0.005800 dz2 : 0.000096 d : 0.000492 dxz : 0.000048 dyz : 0.000215 dx2y2 : 0.000052 dxy : 0.000080 16 C s : 0.000867 s : 0.000867 pz : 0.001039 p : 0.000376 px : 0.000557 py : -0.001221 dz2 : 0.000014 d : -0.000014 dxz : -0.000009 dyz : -0.000044 dx2y2 : -0.000013 dxy : 0.000038 17 C s : 0.001087 s : 0.001087 pz : -0.000137 p : 0.001745 px : 0.001142 py : 0.000740 dz2 : 0.000007 d : -0.000116 dxz : -0.000002 dyz : 0.000001 dx2y2 : -0.000132 dxy : 0.000010 18 C s : -0.000292 s : -0.000292 pz : 0.000024 p : 0.000606 px : 0.000284 py : 0.000299 dz2 : -0.000033 d : -0.000141 dxz : -0.000059 dyz : -0.000035 dx2y2 : -0.000006 dxy : -0.000009 19 C s : 0.000074 s : 0.000074 pz : 0.000029 p : 0.000195 px : 0.000030 py : 0.000136 dz2 : -0.000001 d : -0.000009 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000005 dxy : 0.000001 20 C s : 0.000256 s : 0.000256 pz : -0.000166 p : -0.001562 px : -0.000073 py : -0.001323 dz2 : 0.000002 d : 0.000028 dxz : 0.000002 dyz : 0.000018 dx2y2 : 0.000001 dxy : 0.000004 21 C s : 0.000506 s : 0.000506 pz : 0.000440 p : -0.000618 px : -0.000991 py : -0.000067 dz2 : 0.000006 d : 0.000051 dxz : 0.000004 dyz : 0.000031 dx2y2 : 0.000005 dxy : 0.000005 22 C s : -0.000296 s : -0.000296 pz : 0.000423 p : 0.000738 px : -0.000000 py : 0.000315 dz2 : -0.000002 d : -0.000149 dxz : 0.000012 dyz : -0.000079 dx2y2 : 0.000001 dxy : -0.000081 23 C s : 0.000109 s : 0.000109 pz : -0.000006 p : 0.000217 px : 0.000227 py : -0.000005 dz2 : 0.000000 d : -0.000009 dxz : 0.000001 dyz : -0.000009 dx2y2 : -0.000001 dxy : 0.000001 24 C s : 0.000277 s : 0.000277 pz : -0.000498 p : -0.001235 px : -0.000136 py : -0.000601 dz2 : 0.000004 d : 0.000036 dxz : 0.000017 dyz : 0.000002 dx2y2 : 0.000013 dxy : -0.000000 25 C s : 0.000305 s : 0.000305 pz : -0.000523 p : -0.001210 px : -0.000105 py : -0.000582 dz2 : 0.000005 d : 0.000037 dxz : 0.000017 dyz : 0.000002 dx2y2 : 0.000013 dxy : -0.000001 26 C s : -0.000239 s : -0.000239 pz : 0.000003 p : 0.000607 px : 0.000240 py : 0.000364 dz2 : -0.000029 d : -0.000138 dxz : -0.000060 dyz : -0.000037 dx2y2 : -0.000006 dxy : -0.000007 27 C s : 0.000580 s : 0.000580 pz : 0.000465 p : -0.000527 px : -0.000917 py : -0.000076 dz2 : 0.000007 d : 0.000056 dxz : 0.000004 dyz : 0.000034 dx2y2 : 0.000005 dxy : 0.000005 28 C s : 0.000112 s : 0.000112 pz : -0.000225 p : -0.001621 px : -0.000082 py : -0.001314 dz2 : 0.000001 d : 0.000023 dxz : 0.000002 dyz : 0.000016 dx2y2 : 0.000001 dxy : 0.000004 29 C s : 0.000070 s : 0.000070 pz : 0.000028 p : 0.000194 px : 0.000030 py : 0.000137 dz2 : -0.000001 d : -0.000008 dxz : -0.000002 dyz : -0.000002 dx2y2 : -0.000004 dxy : 0.000001 30 H s : 0.000046 s : 0.000046 31 H s : -0.000081 s : -0.000081 32 H s : 0.000004 s : 0.000004 33 H s : 0.000208 s : 0.000208 34 H s : -0.002998 s : -0.002998 35 H s : -0.000072 s : -0.000072 36 H s : -0.002274 s : -0.002274 37 H s : 0.000166 s : 0.000166 38 H s : -0.000078 s : -0.000078 39 H s : -0.000080 s : -0.000080 40 H s : 0.000054 s : 0.000054 41 H s : -0.000070 s : -0.000070 42 H s : 0.000185 s : 0.000185 43 H s : -0.000073 s : -0.000073 44 H s : 0.000186 s : 0.000186 45 H s : -0.003126 s : -0.003126 46 H s : 0.000162 s : 0.000162 47 H s : -0.000092 s : -0.000092 48 H s : 0.000203 s : 0.000203 49 H s : -0.002730 s : -0.002730 50 H s : -0.000079 s : -0.000079 51 H s : -0.000061 s : -0.000061 52 H s : 0.000044 s : 0.000044 53 H s : -0.000064 s : -0.000064 54 H s : -0.000010 s : -0.000010 55 H s : -0.003102 s : -0.003102 56 C s : -0.000053 s : -0.000053 pz : -0.000011 p : 0.000138 px : -0.000021 py : 0.000171 dz2 : 0.000000 d : 0.000007 dxz : 0.000004 dyz : 0.000006 dx2y2 : -0.000001 dxy : -0.000002 57 C s : 0.000004 s : 0.000004 pz : 0.000012 p : 0.000110 px : 0.000091 py : 0.000008 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 58 C s : -0.000008 s : -0.000008 pz : 0.000002 p : -0.000037 px : -0.000036 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000013 s : 0.000013 pz : 0.000003 p : 0.000076 px : 0.000067 py : 0.000006 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 60 C s : -0.000008 s : -0.000008 pz : 0.000003 p : -0.000037 px : -0.000036 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000004 s : 0.000004 pz : 0.000012 p : 0.000110 px : 0.000091 py : 0.000007 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 62 H s : 0.000037 s : 0.000037 63 H s : 0.000004 s : 0.000004 64 H s : -0.000003 s : -0.000003 65 H s : 0.000004 s : 0.000004 66 H s : 0.000038 s : 0.000038 67 H s : 0.001926 s : 0.001926 68 H s : 0.001118 s : 0.001118 69 H s : 0.002206 s : 0.002206 70 H s : 0.000931 s : 0.000931 71 H s : 0.001922 s : 0.001922 72 H s : 0.001104 s : 0.001104 73 H s : -0.002072 s : -0.002072 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.792943 2.327156 1 O : -0.616779 0.541112 2 C : -0.849660 0.065047 3 C : -0.847162 0.058466 4 C : -0.847577 0.058562 5 N : 0.388647 -0.007459 6 C : -0.119090 0.001017 7 C : -0.101288 0.001589 8 N : 0.410237 -0.009259 9 B : -0.152029 0.000523 10 N : 0.419076 -0.009644 11 N : 0.387635 -0.006705 12 C : -0.119128 -0.000115 13 C : -0.100469 0.003139 14 N : 0.410319 -0.009173 15 N : 0.388720 -0.007382 16 C : -0.118825 0.001021 17 C : -0.100969 0.001629 18 C : -0.008062 0.001115 19 C : -0.332122 0.000088 20 C : -0.326127 -0.002658 21 C : -0.325187 -0.002117 22 C : -0.006533 0.001155 23 C : -0.332452 0.000100 24 C : -0.324820 -0.002413 25 C : -0.325036 -0.002424 26 C : -0.008375 0.001095 27 C : -0.325839 -0.002079 28 C : -0.325331 -0.002510 29 C : -0.332086 0.000084 30 H : 0.132236 0.000021 31 H : 0.125502 -0.000051 32 H : 0.119332 0.000071 33 H : 0.122692 0.000211 34 H : 0.158738 -0.001070 35 H : 0.119141 0.000062 36 H : 0.171712 -0.000977 37 H : 0.120339 0.000292 38 H : 0.125405 -0.000050 39 H : 0.125410 -0.000051 40 H : 0.132816 0.000027 41 H : 0.118514 0.000055 42 H : 0.122316 0.000225 43 H : 0.118518 0.000057 44 H : 0.122201 0.000228 45 H : 0.163781 -0.001154 46 H : 0.119846 0.000316 47 H : 0.118913 0.000058 48 H : 0.123088 0.000182 49 H : 0.155579 -0.001056 50 H : 0.125448 -0.000048 51 H : 0.125465 -0.000032 52 H : 0.132181 0.000019 53 H : 0.125649 -0.000036 54 H : 0.119615 0.000058 55 H : 0.163481 -0.001164 56 C : -0.060088 -0.000134 57 C : -0.127348 0.000120 58 C : -0.142469 -0.000024 59 C : -0.144630 0.000067 60 C : -0.142531 -0.000025 61 C : -0.126909 0.000120 62 H : 0.130230 0.000011 63 H : 0.130971 0.000003 64 H : 0.133037 -0.000001 65 H : 0.130944 0.000003 66 H : 0.130335 0.000012 67 H : 0.141213 0.001180 68 H : 0.137959 0.000663 69 H : 0.140896 0.001331 70 H : 0.139799 0.000571 71 H : 0.141100 0.001175 72 H : 0.138030 0.000654 73 H : 0.174800 -0.000883 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.339807 s : 6.339807 pz : 4.366786 p : 13.152190 px : 4.394108 py : 4.391297 dz2 : 1.480691 d : 8.286537 dxz : 1.502115 dyz : 1.761325 dx2y2 : 1.877453 dxy : 1.664953 f0 : 0.003539 f : 0.014299 f+1 : 0.004000 f-1 : 0.001631 f+2 : 0.001625 f-2 : 0.001947 f+3 : 0.000920 f-3 : 0.000637 g0 : 0.000021 g : 0.000110 g+1 : 0.000038 g-1 : 0.000012 g+2 : 0.000013 g-2 : 0.000009 g+3 : 0.000007 g-3 : 0.000004 g+4 : 0.000004 g-4 : 0.000002 1 O s : 3.653828 s : 3.653828 pz : 1.632077 p : 4.933462 px : 1.652133 py : 1.649252 dz2 : 0.010493 d : 0.027639 dxz : 0.008150 dyz : 0.005959 dx2y2 : 0.001405 dxy : 0.001632 f0 : 0.000593 f : 0.001851 f+1 : 0.000571 f-1 : 0.000320 f+2 : 0.000151 f-2 : 0.000180 f+3 : 0.000014 f-3 : 0.000021 2 C s : 3.024656 s : 3.024656 pz : 1.215209 p : 3.111669 px : 1.014692 py : 0.881767 dz2 : 0.130508 d : 0.606685 dxz : 0.171796 dyz : 0.085899 dx2y2 : 0.102057 dxy : 0.116424 f0 : 0.019964 f : 0.106650 f+1 : 0.023264 f-1 : 0.009252 f+2 : 0.016431 f-2 : 0.014376 f+3 : 0.010568 f-3 : 0.012796 3 C s : 3.030715 s : 3.030715 pz : 1.046188 p : 3.114286 px : 1.055034 py : 1.013063 dz2 : 0.150402 d : 0.596766 dxz : 0.118255 dyz : 0.126256 dx2y2 : 0.104977 dxy : 0.096875 f0 : 0.020405 f : 0.105396 f+1 : 0.017953 f-1 : 0.019623 f+2 : 0.009641 f-2 : 0.013205 f+3 : 0.010913 f-3 : 0.013657 4 C s : 3.031208 s : 3.031208 pz : 1.046040 p : 3.114425 px : 1.056257 py : 1.012127 dz2 : 0.150376 d : 0.596586 dxz : 0.118280 dyz : 0.126049 dx2y2 : 0.105023 dxy : 0.096860 f0 : 0.020367 f : 0.105358 f+1 : 0.017987 f-1 : 0.019554 f+2 : 0.009643 f-2 : 0.013231 f+3 : 0.010920 f-3 : 0.013657 5 N s : 2.938513 s : 2.938513 pz : 1.139478 p : 3.597371 px : 1.230865 py : 1.227028 dz2 : 0.017106 d : 0.075470 dxz : 0.015752 dyz : 0.019309 dx2y2 : 0.013112 dxy : 0.010191 6 C s : 2.886176 s : 2.886176 pz : 1.004454 p : 3.116667 px : 1.029623 py : 1.082590 dz2 : 0.027957 d : 0.116248 dxz : 0.030117 dyz : 0.028237 dx2y2 : 0.011805 dxy : 0.018133 7 C s : 2.880625 s : 2.880625 pz : 1.076353 p : 3.101394 px : 1.004213 py : 1.020828 dz2 : 0.025206 d : 0.119269 dxz : 0.024312 dyz : 0.022321 dx2y2 : 0.025163 dxy : 0.022267 8 N s : 2.940130 s : 2.940130 pz : 1.186896 p : 3.585949 px : 1.193030 py : 1.206023 dz2 : 0.015888 d : 0.063684 dxz : 0.011998 dyz : 0.014799 dx2y2 : 0.010368 dxy : 0.010631 9 B s : 2.609839 s : 2.609839 pz : 0.798547 p : 2.190501 px : 0.703106 py : 0.688849 dz2 : 0.069518 d : 0.351688 dxz : 0.045375 dyz : 0.071412 dx2y2 : 0.098151 dxy : 0.067233 10 N s : 2.937083 s : 2.937083 pz : 1.117887 p : 3.579659 px : 1.181461 py : 1.280311 dz2 : 0.018288 d : 0.064182 dxz : 0.025278 dyz : 0.010728 dx2y2 : 0.005775 dxy : 0.004112 11 N s : 2.937494 s : 2.937494 pz : 1.116752 p : 3.599465 px : 1.148245 py : 1.334468 dz2 : 0.021803 d : 0.075406 dxz : 0.026190 dyz : 0.010835 dx2y2 : 0.009460 dxy : 0.007118 12 C s : 2.885605 s : 2.885605 pz : 0.921401 p : 3.117235 px : 1.087133 py : 1.108700 dz2 : 0.038915 d : 0.116289 dxz : 0.032557 dyz : 0.021592 dx2y2 : 0.014816 dxy : 0.008410 13 C s : 2.881839 s : 2.881839 pz : 1.000240 p : 3.100084 px : 1.016990 py : 1.082854 dz2 : 0.030116 d : 0.118546 dxz : 0.043043 dyz : 0.008296 dx2y2 : 0.015218 dxy : 0.021873 14 N s : 2.940001 s : 2.940001 pz : 1.187321 p : 3.585956 px : 1.192318 py : 1.206317 dz2 : 0.015895 d : 0.063725 dxz : 0.012031 dyz : 0.014725 dx2y2 : 0.010425 dxy : 0.010649 15 N s : 2.938542 s : 2.938542 pz : 1.138509 p : 3.597200 px : 1.229714 py : 1.228977 dz2 : 0.017225 d : 0.075538 dxz : 0.015957 dyz : 0.019122 dx2y2 : 0.013143 dxy : 0.010091 16 C s : 2.886073 s : 2.886073 pz : 1.005012 p : 3.116489 px : 1.028808 py : 1.082669 dz2 : 0.027883 d : 0.116263 dxz : 0.030204 dyz : 0.028102 dx2y2 : 0.011854 dxy : 0.018220 17 C s : 2.880665 s : 2.880665 pz : 1.076459 p : 3.101011 px : 1.003314 py : 1.021238 dz2 : 0.025236 d : 0.119293 dxz : 0.024449 dyz : 0.022183 dx2y2 : 0.025203 dxy : 0.022222 18 C s : 2.838446 s : 2.838446 pz : 0.911212 p : 3.023226 px : 1.074983 py : 1.037031 dz2 : 0.039560 d : 0.146391 dxz : 0.020802 dyz : 0.033166 dx2y2 : 0.025825 dxy : 0.027038 19 C s : 2.959795 s : 2.959795 pz : 1.126611 p : 3.302087 px : 1.103027 py : 1.072449 dz2 : 0.015623 d : 0.070240 dxz : 0.004014 dyz : 0.018392 dx2y2 : 0.020123 dxy : 0.012089 20 C s : 2.960078 s : 2.960078 pz : 1.079621 p : 3.296564 px : 1.107747 py : 1.109196 dz2 : 0.019928 d : 0.069485 dxz : 0.005183 dyz : 0.014395 dx2y2 : 0.015297 dxy : 0.014682 21 C s : 2.958919 s : 2.958919 pz : 1.106030 p : 3.296993 px : 1.059629 py : 1.131334 dz2 : 0.015964 d : 0.069275 dxz : 0.008250 dyz : 0.014278 dx2y2 : 0.013082 dxy : 0.017702 22 C s : 2.838454 s : 2.838454 pz : 0.991106 p : 3.021746 px : 0.952776 py : 1.077864 dz2 : 0.014755 d : 0.146333 dxz : 0.043242 dyz : 0.035713 dx2y2 : 0.035355 dxy : 0.017268 23 C s : 2.959681 s : 2.959681 pz : 1.109397 p : 3.302522 px : 1.073313 py : 1.119812 dz2 : 0.002796 d : 0.070250 dxz : 0.020558 dyz : 0.022100 dx2y2 : 0.019352 dxy : 0.005443 24 C s : 2.959684 s : 2.959684 pz : 1.101205 p : 3.295855 px : 1.134472 py : 1.060178 dz2 : 0.003860 d : 0.069280 dxz : 0.020995 dyz : 0.020008 dx2y2 : 0.021381 dxy : 0.003036 25 C s : 2.959723 s : 2.959723 pz : 1.101117 p : 3.296046 px : 1.134435 py : 1.060493 dz2 : 0.003793 d : 0.069268 dxz : 0.021154 dyz : 0.019978 dx2y2 : 0.021358 dxy : 0.002984 26 C s : 2.838442 s : 2.838442 pz : 0.909806 p : 3.023455 px : 1.076244 py : 1.037404 dz2 : 0.039620 d : 0.146478 dxz : 0.021453 dyz : 0.032581 dx2y2 : 0.026196 dxy : 0.026628 27 C s : 2.958892 s : 2.958892 pz : 1.104318 p : 3.297762 px : 1.058466 py : 1.134977 dz2 : 0.016150 d : 0.069186 dxz : 0.008720 dyz : 0.013561 dx2y2 : 0.013315 dxy : 0.017440 28 C s : 2.959849 s : 2.959849 pz : 1.081997 p : 3.295938 px : 1.104879 py : 1.109062 dz2 : 0.019994 d : 0.069544 dxz : 0.005733 dyz : 0.013691 dx2y2 : 0.016150 dxy : 0.013976 29 C s : 2.959904 s : 2.959904 pz : 1.126697 p : 3.301962 px : 1.104519 py : 1.070746 dz2 : 0.015637 d : 0.070221 dxz : 0.004393 dyz : 0.017963 dx2y2 : 0.020256 dxy : 0.011972 30 H s : 0.867764 s : 0.867764 31 H s : 0.874498 s : 0.874498 32 H s : 0.880668 s : 0.880668 33 H s : 0.877308 s : 0.877308 34 H s : 0.841262 s : 0.841262 35 H s : 0.880859 s : 0.880859 36 H s : 0.828288 s : 0.828288 37 H s : 0.879661 s : 0.879661 38 H s : 0.874595 s : 0.874595 39 H s : 0.874590 s : 0.874590 40 H s : 0.867184 s : 0.867184 41 H s : 0.881486 s : 0.881486 42 H s : 0.877684 s : 0.877684 43 H s : 0.881482 s : 0.881482 44 H s : 0.877799 s : 0.877799 45 H s : 0.836219 s : 0.836219 46 H s : 0.880154 s : 0.880154 47 H s : 0.881087 s : 0.881087 48 H s : 0.876912 s : 0.876912 49 H s : 0.844421 s : 0.844421 50 H s : 0.874552 s : 0.874552 51 H s : 0.874535 s : 0.874535 52 H s : 0.867819 s : 0.867819 53 H s : 0.874351 s : 0.874351 54 H s : 0.880385 s : 0.880385 55 H s : 0.836519 s : 0.836519 56 C s : 2.880108 s : 2.880108 pz : 1.114768 p : 3.093760 px : 0.912694 py : 1.066299 dz2 : 0.017060 d : 0.086220 dxz : 0.007120 dyz : 0.032940 dx2y2 : 0.016457 dxy : 0.012643 57 C s : 2.897330 s : 2.897330 pz : 1.074165 p : 3.137709 px : 0.986955 py : 1.076590 dz2 : 0.027832 d : 0.092309 dxz : 0.011597 dyz : 0.033932 dx2y2 : 0.012820 dxy : 0.006127 58 C s : 2.901409 s : 2.901409 pz : 1.084320 p : 3.149539 px : 0.992426 py : 1.072793 dz2 : 0.025097 d : 0.091521 dxz : 0.011685 dyz : 0.035618 dx2y2 : 0.012522 dxy : 0.006599 59 C s : 2.901775 s : 2.901775 pz : 1.067704 p : 3.151632 px : 0.992431 py : 1.091496 dz2 : 0.027419 d : 0.091224 dxz : 0.004189 dyz : 0.028492 dx2y2 : 0.016501 dxy : 0.014623 60 C s : 2.901376 s : 2.901376 pz : 1.084507 p : 3.149619 px : 0.992513 py : 1.072598 dz2 : 0.025221 d : 0.091536 dxz : 0.011768 dyz : 0.035493 dx2y2 : 0.012549 dxy : 0.006505 61 C s : 2.897263 s : 2.897263 pz : 1.074080 p : 3.137325 px : 0.986604 py : 1.076640 dz2 : 0.027648 d : 0.092322 dxz : 0.011539 dyz : 0.034156 dx2y2 : 0.012733 dxy : 0.006244 62 H s : 0.869770 s : 0.869770 63 H s : 0.869029 s : 0.869029 64 H s : 0.866963 s : 0.866963 65 H s : 0.869056 s : 0.869056 66 H s : 0.869665 s : 0.869665 67 H s : 0.858787 s : 0.858787 68 H s : 0.862041 s : 0.862041 69 H s : 0.859104 s : 0.859104 70 H s : 0.860201 s : 0.860201 71 H s : 0.858900 s : 0.858900 72 H s : 0.861970 s : 0.861970 73 H s : 0.825200 s : 0.825200 SPIN 0 Cos : 0.012172 s : 0.012172 pz : 0.054900 p : 0.112082 px : 0.032110 py : 0.025073 dz2 : 0.655489 d : 2.201906 dxz : 0.676019 dyz : 0.380603 dx2y2 : 0.108524 dxy : 0.381272 f0 : 0.000162 f : 0.000977 f+1 : 0.000107 f-1 : 0.000298 f+2 : 0.000323 f-2 : 0.000030 f+3 : 0.000050 f-3 : 0.000008 g0 : 0.000004 g : 0.000018 g+1 : 0.000005 g-1 : 0.000002 g+2 : 0.000001 g-2 : 0.000002 g+3 : 0.000001 g-3 : 0.000002 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.008519 s : 0.008519 pz : 0.177770 p : 0.521508 px : 0.170163 py : 0.173575 dz2 : 0.003379 d : 0.010342 dxz : 0.002741 dyz : 0.003377 dx2y2 : 0.000733 dxy : 0.000113 f0 : 0.000236 f : 0.000743 f+1 : 0.000208 f-1 : 0.000177 f+2 : 0.000086 f-2 : 0.000028 f+3 : 0.000007 f-3 : 0.000001 2 C s : 0.017288 s : 0.017288 pz : 0.034745 p : 0.034331 px : 0.002790 py : -0.003205 dz2 : 0.005058 d : 0.011223 dxz : 0.006105 dyz : -0.004186 dx2y2 : 0.005821 dxy : -0.001576 f0 : 0.000345 f : 0.002206 f+1 : 0.001631 f-1 : 0.000036 f+2 : 0.000407 f-2 : -0.000167 f+3 : 0.000071 f-3 : -0.000118 3 C s : 0.015848 s : 0.015848 pz : 0.012516 p : 0.029872 px : 0.017040 py : 0.000317 dz2 : 0.003277 d : 0.010825 dxz : 0.002448 dyz : -0.000108 dx2y2 : -0.002453 dxy : 0.007661 f0 : 0.000569 f : 0.001921 f+1 : -0.000033 f-1 : 0.000362 f+2 : 0.000003 f-2 : 0.000637 f+3 : 0.000185 f-3 : 0.000198 4 C s : 0.015867 s : 0.015867 pz : 0.012417 p : 0.029958 px : 0.017420 py : 0.000121 dz2 : 0.003247 d : 0.010823 dxz : 0.002422 dyz : -0.000105 dx2y2 : -0.002432 dxy : 0.007691 f0 : 0.000567 f : 0.001914 f+1 : -0.000032 f-1 : 0.000364 f+2 : 0.000002 f-2 : 0.000633 f+3 : 0.000184 f-3 : 0.000196 5 N s : 0.000961 s : 0.000961 pz : -0.001448 p : -0.009539 px : -0.004119 py : -0.003971 dz2 : 0.000237 d : 0.001120 dxz : 0.000071 dyz : 0.000384 dx2y2 : 0.000069 dxy : 0.000359 6 C s : 0.001103 s : 0.001103 pz : 0.000624 p : -0.000173 px : 0.000153 py : -0.000950 dz2 : 0.000019 d : 0.000087 dxz : 0.000005 dyz : -0.000080 dx2y2 : -0.000046 dxy : 0.000190 7 C s : 0.001088 s : 0.001088 pz : -0.000142 p : 0.000701 px : 0.000476 py : 0.000367 dz2 : 0.000001 d : -0.000200 dxz : 0.000060 dyz : 0.000004 dx2y2 : -0.000307 dxy : 0.000042 8 N s : 0.000565 s : 0.000565 pz : -0.001587 p : -0.010603 px : -0.004918 py : -0.004098 dz2 : 0.000020 d : 0.000779 dxz : 0.000293 dyz : 0.000282 dx2y2 : 0.000096 dxy : 0.000088 9 B s : 0.000622 s : 0.000622 pz : 0.000700 p : 0.002529 px : 0.000901 py : 0.000929 dz2 : 0.000058 d : -0.002629 dxz : -0.000072 dyz : -0.000272 dx2y2 : -0.001334 dxy : -0.001009 10 N s : 0.000994 s : 0.000994 pz : 0.001069 p : -0.011525 px : -0.000773 py : -0.011821 dz2 : 0.000552 d : 0.000887 dxz : 0.000319 dyz : -0.000022 dx2y2 : 0.000090 dxy : -0.000053 11 N s : 0.001214 s : 0.001214 pz : -0.000118 p : -0.009189 px : 0.002697 py : -0.011768 dz2 : 0.000262 d : 0.001270 dxz : 0.001003 dyz : 0.000020 dx2y2 : 0.000038 dxy : -0.000053 12 C s : 0.001094 s : 0.001094 pz : 0.002126 p : -0.001389 px : -0.000157 py : -0.003358 dz2 : 0.000134 d : 0.000181 dxz : 0.000419 dyz : -0.000404 dx2y2 : 0.000031 dxy : 0.000000 13 C s : 0.001286 s : 0.001286 pz : 0.001109 p : 0.002158 px : 0.001240 py : -0.000191 dz2 : 0.000186 d : -0.000304 dxz : 0.000024 dyz : -0.000114 dx2y2 : -0.000019 dxy : -0.000381 14 N s : 0.000572 s : 0.000572 pz : -0.001614 p : -0.010522 px : -0.004826 py : -0.004082 dz2 : 0.000021 d : 0.000777 dxz : 0.000295 dyz : 0.000275 dx2y2 : 0.000097 dxy : 0.000089 15 N s : 0.000975 s : 0.000975 pz : -0.001397 p : -0.009475 px : -0.003966 py : -0.004112 dz2 : 0.000235 d : 0.001119 dxz : 0.000073 dyz : 0.000378 dx2y2 : 0.000073 dxy : 0.000360 16 C s : 0.001098 s : 0.001098 pz : 0.000612 p : -0.000165 px : 0.000180 py : -0.000957 dz2 : 0.000024 d : 0.000088 dxz : 0.000009 dyz : -0.000084 dx2y2 : -0.000044 dxy : 0.000182 17 C s : 0.001088 s : 0.001088 pz : -0.000140 p : 0.000741 px : 0.000529 py : 0.000353 dz2 : 0.000001 d : -0.000200 dxz : 0.000057 dyz : 0.000003 dx2y2 : -0.000302 dxy : 0.000042 18 C s : 0.000467 s : 0.000467 pz : 0.000637 p : 0.001051 px : 0.000129 py : 0.000285 dz2 : -0.000111 d : -0.000403 dxz : -0.000137 dyz : -0.000122 dx2y2 : -0.000012 dxy : -0.000022 19 C s : -0.000027 s : -0.000027 pz : 0.000029 p : 0.000123 px : 0.000022 py : 0.000072 dz2 : 0.000002 d : -0.000008 dxz : -0.000002 dyz : -0.000004 dx2y2 : -0.000006 dxy : 0.000003 20 C s : -0.000470 s : -0.000470 pz : -0.000096 p : -0.002230 px : -0.000203 py : -0.001931 dz2 : -0.000007 d : 0.000042 dxz : 0.000005 dyz : 0.000038 dx2y2 : 0.000003 dxy : 0.000004 21 C s : -0.000658 s : -0.000658 pz : 0.000235 p : -0.001561 px : -0.001146 py : -0.000651 dz2 : 0.000017 d : 0.000102 dxz : 0.000017 dyz : 0.000061 dx2y2 : 0.000003 dxy : 0.000005 22 C s : 0.000512 s : 0.000512 pz : 0.000370 p : 0.001065 px : 0.000553 py : 0.000142 dz2 : 0.000015 d : -0.000422 dxz : -0.000006 dyz : -0.000234 dx2y2 : -0.000010 dxy : -0.000187 23 C s : -0.000023 s : -0.000023 pz : 0.000039 p : 0.000130 px : 0.000095 py : -0.000004 dz2 : 0.000007 d : -0.000007 dxz : 0.000005 dyz : -0.000021 dx2y2 : -0.000002 dxy : 0.000004 24 C s : -0.000547 s : -0.000547 pz : -0.000601 p : -0.001932 px : -0.000949 py : -0.000382 dz2 : 0.000015 d : 0.000065 dxz : 0.000030 dyz : -0.000001 dx2y2 : 0.000023 dxy : -0.000001 25 C s : -0.000559 s : -0.000559 pz : -0.000618 p : -0.001932 px : -0.000939 py : -0.000375 dz2 : 0.000016 d : 0.000068 dxz : 0.000030 dyz : 0.000000 dx2y2 : 0.000023 dxy : -0.000001 26 C s : 0.000458 s : 0.000458 pz : 0.000625 p : 0.001031 px : 0.000127 py : 0.000279 dz2 : -0.000100 d : -0.000394 dxz : -0.000139 dyz : -0.000128 dx2y2 : -0.000011 dxy : -0.000018 27 C s : -0.000708 s : -0.000708 pz : 0.000268 p : -0.001485 px : -0.001079 py : -0.000675 dz2 : 0.000020 d : 0.000114 dxz : 0.000020 dyz : 0.000067 dx2y2 : 0.000003 dxy : 0.000005 28 C s : -0.000396 s : -0.000396 pz : -0.000117 p : -0.002144 px : -0.000159 py : -0.001868 dz2 : -0.000010 d : 0.000030 dxz : 0.000004 dyz : 0.000032 dx2y2 : 0.000002 dxy : 0.000002 29 C s : -0.000031 s : -0.000031 pz : 0.000029 p : 0.000122 px : 0.000020 py : 0.000073 dz2 : 0.000002 d : -0.000007 dxz : -0.000003 dyz : -0.000002 dx2y2 : -0.000007 dxy : 0.000003 30 H s : 0.000021 s : 0.000021 31 H s : -0.000051 s : -0.000051 32 H s : 0.000071 s : 0.000071 33 H s : 0.000211 s : 0.000211 34 H s : -0.001070 s : -0.001070 35 H s : 0.000062 s : 0.000062 36 H s : -0.000977 s : -0.000977 37 H s : 0.000292 s : 0.000292 38 H s : -0.000050 s : -0.000050 39 H s : -0.000051 s : -0.000051 40 H s : 0.000027 s : 0.000027 41 H s : 0.000055 s : 0.000055 42 H s : 0.000225 s : 0.000225 43 H s : 0.000057 s : 0.000057 44 H s : 0.000228 s : 0.000228 45 H s : -0.001154 s : -0.001154 46 H s : 0.000316 s : 0.000316 47 H s : 0.000058 s : 0.000058 48 H s : 0.000182 s : 0.000182 49 H s : -0.001056 s : -0.001056 50 H s : -0.000048 s : -0.000048 51 H s : -0.000032 s : -0.000032 52 H s : 0.000019 s : 0.000019 53 H s : -0.000036 s : -0.000036 54 H s : 0.000058 s : 0.000058 55 H s : -0.001164 s : -0.001164 56 C s : -0.000053 s : -0.000053 pz : -0.000048 p : -0.000116 px : -0.000063 py : -0.000005 dz2 : 0.000009 d : 0.000035 dxz : 0.000009 dyz : 0.000021 dx2y2 : -0.000003 dxy : -0.000001 57 C s : 0.000015 s : 0.000015 pz : 0.000009 p : 0.000108 px : 0.000079 py : 0.000020 dz2 : 0.000002 d : -0.000002 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 58 C s : 0.000001 s : 0.000001 pz : 0.000003 p : -0.000030 px : -0.000032 py : -0.000001 dz2 : 0.000000 d : 0.000004 dxz : 0.000002 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 59 C s : 0.000002 s : 0.000002 pz : 0.000002 p : 0.000066 px : 0.000061 py : 0.000003 dz2 : 0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 60 C s : 0.000001 s : 0.000001 pz : 0.000004 p : -0.000030 px : -0.000032 py : -0.000001 dz2 : 0.000000 d : 0.000004 dxz : 0.000002 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 61 C s : 0.000015 s : 0.000015 pz : 0.000009 p : 0.000107 px : 0.000078 py : 0.000020 dz2 : 0.000002 d : -0.000002 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 62 H s : 0.000011 s : 0.000011 63 H s : 0.000003 s : 0.000003 64 H s : -0.000001 s : -0.000001 65 H s : 0.000003 s : 0.000003 66 H s : 0.000012 s : 0.000012 67 H s : 0.001180 s : 0.001180 68 H s : 0.000663 s : 0.000663 69 H s : 0.001331 s : 0.001331 70 H s : 0.000571 s : 0.000571 71 H s : 0.001175 s : 0.001175 72 H s : 0.000654 s : 0.000654 73 H s : -0.000883 s : -0.000883 ***************************** * 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 Co 26.3253 27.0000 0.6747 4.7603 3.1321 1.6282 1 O 9.0534 8.0000 -1.0534 1.7661 1.6534 0.1128 2 C 6.2756 6.0000 -0.2756 3.5358 3.5282 0.0076 3 C 6.3631 6.0000 -0.3631 3.5318 3.5234 0.0084 4 C 6.3651 6.0000 -0.3651 3.5338 3.5255 0.0083 5 N 7.0718 7.0000 -0.0718 3.3375 3.3373 0.0002 6 C 6.0814 6.0000 -0.0814 3.7288 3.7288 0.0000 7 C 6.0732 6.0000 -0.0732 3.7411 3.7411 0.0000 8 N 7.0514 7.0000 -0.0514 3.4583 3.4581 0.0002 9 B 4.7890 5.0000 0.2110 3.6795 3.6793 0.0002 10 N 7.0454 7.0000 -0.0454 3.4589 3.4587 0.0002 11 N 7.0824 7.0000 -0.0824 3.3340 3.3338 0.0002 12 C 6.0767 6.0000 -0.0767 3.7007 3.7007 0.0000 13 C 6.0754 6.0000 -0.0754 3.7199 3.7199 0.0000 14 N 7.0514 7.0000 -0.0514 3.4582 3.4580 0.0002 15 N 7.0713 7.0000 -0.0713 3.3389 3.3387 0.0002 16 C 6.0805 6.0000 -0.0805 3.7290 3.7289 0.0000 17 C 6.0734 6.0000 -0.0734 3.7427 3.7427 0.0000 18 C 6.1456 6.0000 -0.1456 4.2984 4.2984 0.0000 19 C 6.2757 6.0000 -0.2757 3.9155 3.9155 0.0000 20 C 6.2937 6.0000 -0.2937 3.8140 3.8140 0.0000 21 C 6.2705 6.0000 -0.2705 3.8310 3.8310 0.0000 22 C 6.1209 6.0000 -0.1209 4.2737 4.2737 0.0000 23 C 6.2832 6.0000 -0.2832 3.9218 3.9218 0.0000 24 C 6.2785 6.0000 -0.2785 3.8290 3.8290 0.0000 25 C 6.2770 6.0000 -0.2770 3.8292 3.8292 0.0000 26 C 6.1475 6.0000 -0.1475 4.3009 4.3009 0.0000 27 C 6.2717 6.0000 -0.2717 3.8286 3.8286 0.0000 28 C 6.2867 6.0000 -0.2867 3.8185 3.8185 0.0000 29 C 6.2754 6.0000 -0.2754 3.9128 3.9128 0.0000 30 H 0.8730 1.0000 0.1270 0.9571 0.9571 0.0000 31 H 0.8764 1.0000 0.1236 0.9562 0.9562 0.0000 32 H 0.8949 1.0000 0.1051 0.9593 0.9593 0.0000 33 H 0.8903 1.0000 0.1097 0.9566 0.9566 0.0000 34 H 0.8106 1.0000 0.1894 1.0195 1.0195 0.0000 35 H 0.8957 1.0000 0.1043 0.9564 0.9564 0.0000 36 H 0.8355 1.0000 0.1645 1.0307 1.0307 0.0000 37 H 0.8973 1.0000 0.1027 0.9575 0.9575 0.0000 38 H 0.8732 1.0000 0.1268 0.9547 0.9547 0.0000 39 H 0.8733 1.0000 0.1267 0.9546 0.9546 0.0000 40 H 0.8721 1.0000 0.1279 0.9588 0.9588 0.0000 41 H 0.8983 1.0000 0.1017 0.9597 0.9597 0.0000 42 H 0.8895 1.0000 0.1105 0.9568 0.9568 0.0000 43 H 0.8981 1.0000 0.1019 0.9596 0.9596 0.0000 44 H 0.8897 1.0000 0.1103 0.9568 0.9568 0.0000 45 H 0.8380 1.0000 0.1620 1.0250 1.0250 0.0000 46 H 0.8989 1.0000 0.1011 0.9577 0.9577 0.0000 47 H 0.8961 1.0000 0.1039 0.9558 0.9558 0.0000 48 H 0.8891 1.0000 0.1109 0.9564 0.9564 0.0000 49 H 0.8185 1.0000 0.1815 1.0201 1.0201 0.0000 50 H 0.8772 1.0000 0.1228 0.9568 0.9568 0.0000 51 H 0.8681 1.0000 0.1319 0.9511 0.9511 0.0000 52 H 0.8730 1.0000 0.1270 0.9572 0.9572 0.0000 53 H 0.8683 1.0000 0.1317 0.9511 0.9511 0.0000 54 H 0.8942 1.0000 0.1058 0.9597 0.9597 0.0000 55 H 0.8370 1.0000 0.1630 1.0254 1.0254 0.0000 56 C 5.9285 6.0000 0.0715 3.6976 3.6976 0.0000 57 C 6.1898 6.0000 -0.1898 3.8653 3.8653 0.0000 58 C 6.0740 6.0000 -0.0740 3.7778 3.7778 0.0000 59 C 6.1148 6.0000 -0.1148 3.7951 3.7951 0.0000 60 C 6.0745 6.0000 -0.0745 3.7780 3.7780 0.0000 61 C 6.1891 6.0000 -0.1891 3.8660 3.8660 0.0000 62 H 0.9009 1.0000 0.0991 0.9551 0.9551 0.0000 63 H 0.9182 1.0000 0.0818 0.9507 0.9507 0.0000 64 H 0.9071 1.0000 0.0929 0.9480 0.9480 0.0000 65 H 0.9182 1.0000 0.0818 0.9508 0.9508 0.0000 66 H 0.9006 1.0000 0.0994 0.9551 0.9551 0.0000 67 H 0.8990 1.0000 0.1010 0.9799 0.9799 0.0000 68 H 0.8976 1.0000 0.1024 0.9778 0.9778 0.0000 69 H 0.9014 1.0000 0.0986 0.9801 0.9800 0.0000 70 H 0.8949 1.0000 0.1051 0.9651 0.9651 0.0000 71 H 0.8993 1.0000 0.1007 0.9798 0.9798 0.0000 72 H 0.8974 1.0000 0.1026 0.9777 0.9777 0.0000 73 H 0.8363 1.0000 0.1637 1.0360 1.0359 0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 1.1202 B( 0-Co, 2-C ) : 0.5888 B( 0-Co, 3-C ) : 0.5858 B( 0-Co, 4-C ) : 0.5840 B( 1-O , 73-H ) : 0.1060 B( 2-C , 10-N ) : 1.4082 B( 2-C , 11-N ) : 1.2919 B( 3-C , 5-N ) : 1.2882 B( 3-C , 8-N ) : 1.4242 B( 4-C , 14-N ) : 1.4235 B( 4-C , 15-N ) : 1.2897 B( 5-N , 6-C ) : 1.1041 B( 5-N , 18-C ) : 0.8935 B( 6-C , 7-C ) : 1.5008 B( 6-C , 67-H ) : 0.9604 B( 7-C , 8-N ) : 1.1354 B( 7-C , 68-H ) : 0.9546 B( 8-N , 9-B ) : 0.8340 B( 9-B , 10-N ) : 0.8511 B( 9-B , 14-N ) : 0.8345 B( 9-B , 56-C ) : 0.9376 B( 10-N , 13-C ) : 1.1286 B( 11-N , 12-C ) : 1.0961 B( 11-N , 22-C ) : 0.8918 B( 12-C , 13-C ) : 1.4828 B( 12-C , 69-H ) : 0.9640 B( 13-C , 70-H ) : 0.9684 B( 14-N , 17-C ) : 1.1355 B( 15-N , 16-C ) : 1.1037 B( 15-N , 26-C ) : 0.8945 B( 16-C , 17-C ) : 1.5020 B( 16-C , 71-H ) : 0.9606 B( 17-C , 72-H ) : 0.9548 B( 18-C , 19-C ) : 1.1066 B( 18-C , 20-C ) : 1.0809 B( 18-C , 21-C ) : 1.1005 B( 19-C , 30-H ) : 0.9377 B( 19-C , 31-H ) : 0.9327 B( 19-C , 53-H ) : 0.9283 B( 20-C , 32-H ) : 0.9321 B( 20-C , 33-H ) : 0.9371 B( 20-C , 34-H ) : 0.8926 B( 21-C , 35-H ) : 0.9299 B( 21-C , 36-H ) : 0.9072 B( 21-C , 37-H ) : 0.9331 B( 22-C , 23-C ) : 1.1018 B( 22-C , 24-C ) : 1.0860 B( 22-C , 25-C ) : 1.0867 B( 23-C , 38-H ) : 0.9312 B( 23-C , 39-H ) : 0.9314 B( 23-C , 40-H ) : 0.9389 B( 24-C , 41-H ) : 0.9333 B( 24-C , 42-H ) : 0.9363 B( 24-C , 55-H ) : 0.9079 B( 25-C , 43-H ) : 0.9333 B( 25-C , 44-H ) : 0.9363 B( 25-C , 45-H ) : 0.9075 B( 26-C , 27-C ) : 1.1027 B( 26-C , 28-C ) : 1.0803 B( 26-C , 29-C ) : 1.1051 B( 27-C , 46-H ) : 0.9319 B( 27-C , 47-H ) : 0.9297 B( 27-C , 73-H ) : 0.9046 B( 28-C , 48-H ) : 0.9383 B( 28-C , 49-H ) : 0.8975 B( 28-C , 54-H ) : 0.9318 B( 29-C , 50-H ) : 0.9336 B( 29-C , 51-H ) : 0.9279 B( 29-C , 52-H ) : 0.9379 B( 56-C , 57-C ) : 1.3572 B( 56-C , 61-C ) : 1.3571 B( 57-C , 58-C ) : 1.3713 B( 57-C , 62-H ) : 0.9426 B( 58-C , 59-C ) : 1.3655 B( 58-C , 63-H ) : 0.9680 B( 59-C , 60-C ) : 1.3654 B( 59-C , 64-H ) : 0.9662 B( 60-C , 61-C ) : 1.3713 B( 60-C , 65-H ) : 0.9681 B( 61-C , 66-H ) : 0.9424 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 51 sec Total time .... 291.681 sec Sum of individual times .... 287.916 sec ( 98.7%) Fock matrix formation .... 272.135 sec ( 93.3%) Split-RI-J .... 33.204 sec ( 12.2% of F) Chain of spheres X .... 191.810 sec ( 70.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 15.404 sec ( 5.7% of F) Basis function eval. .... 1.791 sec ( 11.6% of XC) Density eval. .... 3.699 sec ( 24.0% of XC) XC-Functional eval. .... 0.191 sec ( 1.2% of XC) XC-Potential eval. .... 3.894 sec ( 25.3% of XC) Diagonalization .... 5.677 sec ( 1.9%) Density matrix formation .... 0.334 sec ( 0.1%) Population analysis .... 0.408 sec ( 0.1%) Initial guess .... 0.969 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 4.175 sec ( 1.4%) Grid generation .... 4.218 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2859.174604836001 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 012_Freq_O-.gbw Electron density file ... 012_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.744523, -0.010376 -2.351558) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -6.77794 -0.15525 -21.72412 Nuclear contribution : 5.03434 0.18423 18.19394 ----------------------------------------- Total Dipole Moment : -1.74360 0.02899 -3.53018 ----------------------------------------- Magnitude (a.u.) : 3.93740 Magnitude (Debye) : 10.00807 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003888 0.003231 0.003088 Rotational constants in MHz : 116.573804 96.864015 92.580337 Dipole components along the rotational axes: x,y,z [a.u.] : -3.676284 -1.406084 0.104744 x,y,z [Debye]: -9.344371 -3.573982 0.266238 ************************************************************ * 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 ... 74 Basis set dimensions ... 698 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 555.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.6 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.4 sec) IBatch 2 (of 4): done ( 24.4 sec) IBatch 3 (of 4): done ( 23.4 sec) IBatch 4 (of 4): done ( 23.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 11.3 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 3.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) Two electron integral derivatives (RI) ... done ( 217.2 sec) Exchange-correlation integral derivatives ... done ( 312.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 5.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 638.8 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 56.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 32.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.188848549298 CP-SCF ITERATION 2: 0.008136782341 CP-SCF ITERATION 3: 0.003764047881 CP-SCF ITERATION 4: 0.001037232717 CP-SCF ITERATION 5: 0.000314106897 CP-SCF ITERATION 6: 0.000101367254 CP-SCF ITERATION 7: 0.000043756851 CP-SCF ITERATION 8: 0.000007885755 CP-SCF ITERATION 9: 0.000003459199 CP-SCF ITERATION 10: 0.000000825430 CP-SCF ITERATION 11: 0.000000207966 CP-SCF ITERATION 12: 0.000000053953 CP-SCF ITERATION 13: 0.000000012750 CP-SCF ITERATION 14: 0.000000009951 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014654429335 CP-SCF ITERATION 2: 0.001156532606 CP-SCF ITERATION 3: 0.000104885032 CP-SCF ITERATION 4: 0.000024709859 CP-SCF ITERATION 5: 0.000005918904 CP-SCF ITERATION 6: 0.000004189362 CP-SCF ITERATION 7: 0.000000838400 CP-SCF ITERATION 8: 0.000000396171 CP-SCF ITERATION 9: 0.000000055166 CP-SCF ITERATION 10: 0.000000026791 CP-SCF ITERATION 11: 0.000000009711 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.005332139268 CP-SCF ITERATION 2: 0.001590948901 CP-SCF ITERATION 3: 0.000112404211 CP-SCF ITERATION 4: 0.000028716205 CP-SCF ITERATION 5: 0.000005016202 CP-SCF ITERATION 6: 0.000001935723 CP-SCF ITERATION 7: 0.000000816365 CP-SCF ITERATION 8: 0.000000145068 CP-SCF ITERATION 9: 0.000000025092 CP-SCF ITERATION 10: 0.000000009968 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.005050004072 CP-SCF ITERATION 2: 0.000919881891 CP-SCF ITERATION 3: 0.000348043093 CP-SCF ITERATION 4: 0.000039213358 CP-SCF ITERATION 5: 0.000008960727 CP-SCF ITERATION 6: 0.000001975884 CP-SCF ITERATION 7: 0.000000605111 CP-SCF ITERATION 8: 0.000000174925 CP-SCF ITERATION 9: 0.000000043077 CP-SCF ITERATION 10: 0.000000018563 CP-SCF ITERATION 11: 0.000000009628 ... done ( 7095.6 sec) Forming perturbed density Hessian contributions ... done ( 9.6 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 ( 8.2 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.7 sec) 2nd integral derivative contribs (RI) ... done ( 728.3 sec) Exchange-correlation Hessian ... done ( 94.6 sec) Dipol derivatives ... done ( 30.4 sec) Total SCF Hessian time: 0 days 2 hours 47 min 57 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2894.0 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 7.95 cm**-1 7: 25.11 cm**-1 8: 29.66 cm**-1 9: 36.14 cm**-1 10: 36.92 cm**-1 11: 40.73 cm**-1 12: 42.26 cm**-1 13: 55.18 cm**-1 14: 77.19 cm**-1 15: 83.77 cm**-1 16: 96.67 cm**-1 17: 103.34 cm**-1 18: 119.07 cm**-1 19: 126.94 cm**-1 20: 133.33 cm**-1 21: 147.43 cm**-1 22: 148.03 cm**-1 23: 179.16 cm**-1 24: 179.96 cm**-1 25: 183.75 cm**-1 26: 205.93 cm**-1 27: 207.48 cm**-1 28: 228.13 cm**-1 29: 240.70 cm**-1 30: 253.59 cm**-1 31: 254.50 cm**-1 32: 260.21 cm**-1 33: 263.09 cm**-1 34: 266.38 cm**-1 35: 268.42 cm**-1 36: 286.22 cm**-1 37: 296.97 cm**-1 38: 308.85 cm**-1 39: 311.10 cm**-1 40: 312.99 cm**-1 41: 334.70 cm**-1 42: 337.04 cm**-1 43: 337.70 cm**-1 44: 344.26 cm**-1 45: 344.95 cm**-1 46: 349.04 cm**-1 47: 349.95 cm**-1 48: 353.83 cm**-1 49: 359.25 cm**-1 50: 378.24 cm**-1 51: 378.93 cm**-1 52: 382.82 cm**-1 53: 397.47 cm**-1 54: 406.00 cm**-1 55: 407.84 cm**-1 56: 421.37 cm**-1 57: 459.54 cm**-1 58: 464.84 cm**-1 59: 465.01 cm**-1 60: 499.97 cm**-1 61: 512.39 cm**-1 62: 520.54 cm**-1 63: 527.67 cm**-1 64: 603.09 cm**-1 65: 609.86 cm**-1 66: 611.83 cm**-1 67: 628.05 cm**-1 68: 646.69 cm**-1 69: 648.57 cm**-1 70: 655.75 cm**-1 71: 660.06 cm**-1 72: 678.60 cm**-1 73: 689.15 cm**-1 74: 692.27 cm**-1 75: 701.75 cm**-1 76: 708.53 cm**-1 77: 716.46 cm**-1 78: 722.20 cm**-1 79: 729.78 cm**-1 80: 756.04 cm**-1 81: 809.03 cm**-1 82: 819.37 cm**-1 83: 825.07 cm**-1 84: 827.81 cm**-1 85: 835.76 cm**-1 86: 844.81 cm**-1 87: 845.95 cm**-1 88: 846.51 cm**-1 89: 875.61 cm**-1 90: 894.81 cm**-1 91: 937.65 cm**-1 92: 938.09 cm**-1 93: 938.22 cm**-1 94: 945.73 cm**-1 95: 947.09 cm**-1 96: 947.46 cm**-1 97: 949.01 cm**-1 98: 965.44 cm**-1 99: 965.75 cm**-1 100: 968.33 cm**-1 101: 1002.04 cm**-1 102: 1002.78 cm**-1 103: 1004.33 cm**-1 104: 1005.96 cm**-1 105: 1015.31 cm**-1 106: 1018.60 cm**-1 107: 1027.71 cm**-1 108: 1031.42 cm**-1 109: 1034.91 cm**-1 110: 1045.10 cm**-1 111: 1046.09 cm**-1 112: 1047.08 cm**-1 113: 1048.19 cm**-1 114: 1048.99 cm**-1 115: 1051.37 cm**-1 116: 1062.87 cm**-1 117: 1090.71 cm**-1 118: 1101.71 cm**-1 119: 1109.01 cm**-1 120: 1112.71 cm**-1 121: 1145.88 cm**-1 122: 1158.69 cm**-1 123: 1158.75 cm**-1 124: 1162.67 cm**-1 125: 1188.06 cm**-1 126: 1203.35 cm**-1 127: 1212.44 cm**-1 128: 1215.00 cm**-1 129: 1227.42 cm**-1 130: 1250.17 cm**-1 131: 1250.63 cm**-1 132: 1253.80 cm**-1 133: 1254.07 cm**-1 134: 1254.74 cm**-1 135: 1255.00 cm**-1 136: 1285.06 cm**-1 137: 1296.67 cm**-1 138: 1310.98 cm**-1 139: 1311.74 cm**-1 140: 1317.96 cm**-1 141: 1323.58 cm**-1 142: 1326.22 cm**-1 143: 1362.62 cm**-1 144: 1362.77 cm**-1 145: 1366.66 cm**-1 146: 1367.39 cm**-1 147: 1369.00 cm**-1 148: 1372.24 cm**-1 149: 1378.66 cm**-1 150: 1378.95 cm**-1 151: 1385.57 cm**-1 152: 1389.04 cm**-1 153: 1393.26 cm**-1 154: 1394.46 cm**-1 155: 1396.84 cm**-1 156: 1422.90 cm**-1 157: 1423.51 cm**-1 158: 1426.00 cm**-1 159: 1428.73 cm**-1 160: 1429.29 cm**-1 161: 1437.39 cm**-1 162: 1443.35 cm**-1 163: 1446.04 cm**-1 164: 1446.14 cm**-1 165: 1447.62 cm**-1 166: 1451.20 cm**-1 167: 1452.16 cm**-1 168: 1455.70 cm**-1 169: 1457.31 cm**-1 170: 1460.35 cm**-1 171: 1460.91 cm**-1 172: 1461.13 cm**-1 173: 1461.61 cm**-1 174: 1463.33 cm**-1 175: 1479.04 cm**-1 176: 1479.60 cm**-1 177: 1482.74 cm**-1 178: 1521.64 cm**-1 179: 1610.78 cm**-1 180: 1611.41 cm**-1 181: 1614.64 cm**-1 182: 1636.80 cm**-1 183: 1666.47 cm**-1 184: 2996.66 cm**-1 185: 3001.21 cm**-1 186: 3002.33 cm**-1 187: 3005.44 cm**-1 188: 3009.40 cm**-1 189: 3014.03 cm**-1 190: 3022.80 cm**-1 191: 3026.34 cm**-1 192: 3026.54 cm**-1 193: 3101.30 cm**-1 194: 3104.41 cm**-1 195: 3105.09 cm**-1 196: 3105.64 cm**-1 197: 3107.09 cm**-1 198: 3108.91 cm**-1 199: 3109.28 cm**-1 200: 3110.13 cm**-1 201: 3111.08 cm**-1 202: 3113.17 cm**-1 203: 3117.88 cm**-1 204: 3118.56 cm**-1 205: 3121.90 cm**-1 206: 3122.45 cm**-1 207: 3122.63 cm**-1 208: 3124.44 cm**-1 209: 3124.80 cm**-1 210: 3127.08 cm**-1 211: 3163.41 cm**-1 212: 3170.40 cm**-1 213: 3181.95 cm**-1 214: 3186.04 cm**-1 215: 3193.53 cm**-1 216: 3276.48 cm**-1 217: 3276.60 cm**-1 218: 3277.63 cm**-1 219: 3296.45 cm**-1 220: 3296.49 cm**-1 221: 3300.89 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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0.001985 -0.004222 -0.000002 159 -0.004421 -0.010741 0.001010 -0.011474 -0.005262 0.000102 160 -0.000756 -0.001832 0.000173 -0.002033 -0.000929 0.000015 161 -0.000857 -0.002067 0.000190 -0.002422 -0.001113 0.000023 162 0.000516 -0.000201 0.000036 0.000208 -0.000489 0.000024 163 -0.000148 0.000063 -0.000013 -0.000063 0.000128 0.000002 164 0.000080 -0.000028 0.000003 0.000059 -0.000138 0.000005 165 -0.000011 0.000025 -0.000402 -0.000109 -0.000256 -0.000111 166 -0.000005 0.000026 0.000048 -0.000024 -0.000043 0.000128 167 -0.000006 0.000005 0.000292 0.000040 0.000101 0.000228 168 -0.000035 0.000079 0.000261 -0.000015 -0.000044 -0.000137 169 -0.000171 -0.000068 0.000001 0.000128 -0.000049 -0.000000 170 -0.000038 0.000099 -0.000100 -0.000027 -0.000064 0.000049 171 0.000215 0.000517 0.000123 -0.000341 -0.000142 -0.000084 172 0.000878 0.001948 -0.000277 -0.001231 -0.000524 0.000068 173 0.000284 0.000814 -0.000170 -0.000456 -0.000252 0.000048 174 0.000002 -0.000012 -0.000001 0.000004 0.000004 0.000000 175 0.000022 0.000095 -0.000042 -0.000036 -0.000026 0.000020 176 0.000017 -0.000164 -0.000004 0.000060 0.000080 0.000004 177 0.000016 -0.000037 -0.000022 0.000008 0.000024 0.000008 178 -0.000075 -0.000030 -0.000001 0.000047 -0.000018 0.000001 179 -0.000014 0.000032 0.000077 -0.000006 -0.000016 -0.000040 180 0.000004 -0.000008 0.000002 0.000000 0.000004 -0.000002 181 0.000081 -0.000051 0.000046 -0.000009 0.000043 -0.000022 182 0.000099 -0.000122 -0.000003 0.000008 0.000095 0.000004 183 -0.000531 0.000216 0.000125 0.000167 -0.000331 -0.000083 184 0.001950 -0.000726 0.000262 -0.000566 0.001148 -0.000068 185 -0.000775 0.000365 -0.000166 0.000179 -0.000477 0.000048 186 -0.000656 -0.001406 -0.000064 0.000649 0.000231 0.000095 187 -0.010152 -0.023432 0.003517 0.014689 0.006554 -0.000865 188 -0.005442 -0.012615 0.001902 0.007991 0.003583 -0.000475 189 0.000027 0.000207 -0.000048 -0.000094 -0.000088 0.000016 190 -0.000176 -0.001254 0.000294 0.000493 0.000402 -0.000125 191 0.000112 0.000772 -0.000148 -0.000306 -0.000244 0.000059 192 0.000058 -0.000135 -0.000048 0.000033 0.000090 0.000030 193 -0.000022 -0.000012 -0.000001 0.000022 -0.000006 0.000001 194 0.000209 -0.000481 -0.000455 0.000107 0.000289 0.000251 195 -0.000156 0.000119 -0.000048 0.000011 -0.000121 0.000017 196 -0.000977 0.000745 -0.000320 0.000097 -0.000605 0.000139 197 -0.000592 0.000447 -0.000159 0.000063 -0.000364 0.000066 198 0.001632 -0.000591 -0.000048 -0.000387 0.000694 0.000089 199 -0.023171 0.008996 -0.003328 0.006563 -0.013899 0.000862 200 0.012668 -0.004939 0.001833 -0.003616 0.007695 -0.000482 201 -0.145878 -0.353406 0.033304 -0.446840 -0.204547 0.003547 202 0.178439 0.432384 -0.040688 0.550123 0.251807 -0.004397 203 0.029917 0.072423 -0.006825 0.097431 0.044608 -0.000771 204 0.142799 0.344264 -0.029755 -0.260702 -0.120134 0.002878 205 0.001730 0.004086 -0.000305 -0.006544 -0.002992 0.000040 206 0.264002 0.636400 -0.054953 -0.488033 -0.224831 0.005375 207 0.016032 -0.042634 -0.415236 -0.003813 -0.010532 -0.775487 208 0.000031 -0.000189 -0.001712 0.000043 -0.000065 -0.003203 209 -0.008661 0.023037 0.224633 0.002024 0.005589 0.409881 210 0.011014 -0.029138 -0.272215 0.000160 0.000473 0.151181 211 0.000079 -0.000158 -0.001554 0.000002 0.000002 0.000854 212 0.033369 -0.088300 -0.826274 0.000394 0.001181 0.445424 213 0.351677 -0.143453 0.030984 0.207646 -0.451425 0.003667 214 0.427116 -0.174265 0.037575 0.253802 -0.551727 0.004512 215 -0.072235 0.029444 -0.006363 -0.045360 0.098631 -0.000799 216 -0.348072 0.141258 -0.027888 0.118029 -0.258246 0.002906 217 0.005464 -0.002183 0.000387 -0.003423 0.007439 -0.000051 218 -0.642849 0.260860 -0.051451 0.220801 -0.482982 0.005420 219 0.000262 -0.000116 0.000045 0.000217 -0.000167 -0.000115 220 0.000333 -0.000181 0.000108 0.000304 0.000025 -0.000308 221 0.000035 -0.000003 -0.000009 0.000009 -0.000110 0.000048 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 7.95 0.230443 ( -0.323857 0.352672 0.034382) 7: 25.11 6.389567 ( -0.186732 -2.520063 0.063093) 8: 29.66 0.200166 ( -0.118731 0.430896 0.019941) 9: 36.14 2.876387 ( 1.650699 0.268680 -0.281763) 10: 36.92 0.551834 ( 0.331476 -0.664441 -0.021786) 11: 40.73 0.275018 ( 0.496052 -0.159706 -0.058687) 12: 42.26 3.079930 ( -1.660766 -0.010997 0.567156) 13: 55.18 0.069038 ( -0.236336 -0.072855 0.088743) 14: 77.19 2.274950 ( 0.125331 1.502986 0.016608) 15: 83.77 0.826541 ( 0.743899 0.014092 0.522453) 16: 96.67 3.924896 ( 1.187765 0.301883 -1.556592) 17: 103.34 2.988375 ( -0.549187 -1.635305 0.112015) 18: 119.07 53.858168 ( 7.001902 0.761209 -2.062061) 19: 126.94 47.784159 ( -1.005489 6.838503 0.089613) 20: 133.33 0.108760 ( -0.121098 0.280279 -0.124657) 21: 147.43 12.528169 ( 1.013987 -3.388673 -0.129973) 22: 148.03 5.808265 ( 2.070293 1.230323 -0.091972) 23: 179.16 4.235510 ( -1.477830 -0.712898 1.242298) 24: 179.96 4.378874 ( 0.474214 -2.012692 -0.321040) 25: 183.75 24.720846 ( 2.025950 0.088928 4.539655) 26: 205.93 0.006378 ( 0.006250 0.024645 -0.075710) 27: 207.48 4.651946 ( 0.377547 -0.008455 2.123519) 28: 228.13 4.160257 ( 0.014047 -2.039618 0.004086) 29: 240.70 2.262868 ( -1.158540 0.014781 0.959393) 30: 253.59 0.799537 ( 0.297647 -0.711848 0.451903) 31: 254.50 0.783636 ( 0.325769 0.528907 0.630688) 32: 260.21 0.080048 ( -0.112445 -0.190129 -0.176792) 33: 263.09 0.410092 ( 0.088257 0.011276 0.634173) 34: 266.38 0.248496 ( 0.062888 -0.469651 0.154817) 35: 268.42 1.456346 ( 0.376512 0.104844 1.141750) 36: 286.22 0.553872 ( 0.056778 0.729862 0.133977) 37: 296.97 0.279039 ( 0.146395 -0.060681 -0.503911) 38: 308.85 0.282372 ( 0.146988 0.482071 -0.168446) 39: 311.10 0.254548 ( 0.291827 -0.232379 0.339684) 40: 312.99 0.658898 ( 0.588383 -0.153326 -0.537768) 41: 334.70 0.527609 ( -0.050612 -0.679672 0.251184) 42: 337.04 0.056793 ( 0.061356 -0.214626 -0.083451) 43: 337.70 0.588888 ( -0.014975 0.734436 0.221962) 44: 344.26 2.006396 ( -0.684512 -0.044436 -1.239300) 45: 344.95 3.551548 ( 0.055449 -1.883724 0.007630) 46: 349.04 3.390541 ( 0.431064 -1.789654 0.043180) 47: 349.95 3.534428 ( 1.816255 0.420748 -0.242111) 48: 353.83 2.875416 ( 0.062996 -1.691574 -0.100118) 49: 359.25 3.053014 ( -1.616721 0.011761 0.662637) 50: 378.24 6.934140 ( -0.202356 2.588937 0.436575) 51: 378.93 13.091681 ( -1.195326 -0.323388 3.399750) 52: 382.82 17.073625 ( 4.122245 0.080693 -0.272417) 53: 397.47 4.605776 ( -2.127603 -0.039766 -0.278391) 54: 406.00 8.737593 ( -0.182491 2.944521 -0.184633) 55: 407.84 2.126287 ( -0.724190 -0.238862 -1.242892) 56: 421.37 0.079209 ( 0.002267 0.280054 0.027803) 57: 459.54 0.005410 ( -0.017192 -0.071346 -0.004904) 58: 464.84 1.149352 ( 0.493991 0.950698 -0.038709) 59: 465.01 1.710305 ( -1.214799 0.413245 0.252582) 60: 499.97 1.842197 ( -1.236027 -0.018168 0.560449) 61: 512.39 1.788528 ( -0.121066 0.062315 -1.330409) 62: 520.54 3.137890 ( 0.037115 1.769398 0.075782) 63: 527.67 0.871690 ( -0.723513 0.003102 -0.590092) 64: 603.09 0.002397 ( 0.036933 -0.010764 0.030283) 65: 609.86 2.443596 ( 0.062843 1.560754 0.060785) 66: 611.83 0.631328 ( 0.771080 -0.010049 0.191472) 67: 628.05 0.222544 ( 0.001362 -0.471629 -0.010384) 68: 646.69 7.340041 ( -0.046527 -2.705824 0.128041) 69: 648.57 1.791897 ( 0.037553 -1.337492 -0.040032) 70: 655.75 19.628508 ( 0.412722 0.156485 4.408365) 71: 660.06 6.004942 ( 1.863838 -0.110054 1.587116) 72: 678.60 0.405346 ( -0.078494 -0.629134 0.058102) 73: 689.15 122.572530 ( -0.227335 -11.067894 0.150211) 74: 692.27 166.688719 ( 10.757190 -0.085505 -7.138926) 75: 701.75 2.356251 ( -0.331843 1.473045 0.276171) 76: 708.53 470.022480 ( 8.486316 -0.013410 19.950056) 77: 716.46 13.568076 ( -0.293101 3.659987 0.294387) 78: 722.20 69.422304 ( 7.953499 0.142332 -2.478690) 79: 729.78 25.737646 ( -5.065958 0.012057 0.271230) 80: 756.04 53.164113 ( -7.040603 -0.000069 1.895789) 81: 809.03 100.147924 ( -0.053890 10.007046 0.063626) 82: 819.37 18.614824 ( -2.720330 -0.055483 3.348365) 83: 825.07 0.618934 ( -0.142741 0.767630 0.096454) 84: 827.81 4.140008 ( -0.063083 -2.033650 0.017232) 85: 835.76 13.797907 ( -2.939514 -0.042971 2.270533) 86: 844.81 0.423271 ( 0.398535 -0.368149 0.359036) 87: 845.95 8.663742 ( -0.521934 -2.889013 0.211963) 88: 846.51 9.628237 ( 2.689162 -0.445801 -1.482534) 89: 875.61 3.201739 ( 0.000691 1.789117 -0.028250) 90: 894.81 108.209539 ( -2.781157 -0.022949 -10.023681) 91: 937.65 1.375142 ( -0.056119 1.171304 0.006249) 92: 938.09 3.096897 ( 0.006428 -1.756490 0.107691) 93: 938.22 0.880232 ( 0.936561 -0.048972 0.026212) 94: 945.73 14.559126 ( -3.590824 -0.125957 1.284228) 95: 947.09 11.477242 ( 0.020535 -3.373222 0.313356) 96: 947.46 2.623011 ( 1.247751 0.685622 0.772043) 97: 949.01 6.990908 ( 2.036270 -0.604555 -1.574492) 98: 965.44 0.166441 ( 0.014524 0.400013 -0.078868) 99: 965.75 1.793493 ( -0.028777 1.338725 -0.021910) 100: 968.33 0.235398 ( 0.468826 0.123852 -0.016165) 101: 1002.04 7.122664 ( -0.035034 -2.668602 -0.000983) 102: 1002.78 9.971081 ( -2.997103 0.025867 0.993873) 103: 1004.33 1.422477 ( -0.028986 -1.192125 0.021808) 104: 1005.96 1.825364 ( 0.764673 -0.034023 1.113320) 105: 1015.31 0.126189 ( 0.343499 0.001917 0.090521) 106: 1018.60 8.745209 ( -1.696412 -0.007857 2.422258) 107: 1027.71 18.542556 ( -1.210990 -0.021630 -4.132262) 108: 1031.42 61.827495 ( -0.116254 7.862028 0.049975) 109: 1034.91 56.451776 ( 7.002007 0.109132 -2.722454) 110: 1045.10 7.906969 ( 0.277270 2.797411 -0.067682) 111: 1046.09 16.465245 ( -3.815507 0.114498 1.376242) 112: 1047.08 0.392641 ( -0.591018 0.123106 -0.167881) 113: 1048.19 0.002093 ( 0.015704 -0.002191 0.042919) 114: 1048.99 0.096484 ( -0.213790 -0.224654 0.017555) 115: 1051.37 0.507818 ( -0.683566 0.200756 -0.015903) 116: 1062.87 1.980464 ( 0.187280 -0.014872 1.394693) 117: 1090.71 14.919414 ( -0.004824 3.862298 -0.045215) 118: 1101.71 6.164812 ( -1.983744 -0.053798 1.492206) 119: 1109.01 4.039297 ( 0.141109 -2.002232 0.102246) 120: 1112.71 13.389404 ( -2.480537 -0.069387 -2.689150) 121: 1145.88 0.795675 ( 0.005849 0.891843 0.016046) 122: 1158.69 126.634171 (-11.166846 1.341237 -0.369867) 123: 1158.75 100.746125 ( -1.824055 -9.861687 0.407538) 124: 1162.67 82.663331 ( -3.768557 0.590540 8.253034) 125: 1188.06 5.505765 ( 0.956930 -0.043542 -2.141998) 126: 1203.35 32.982079 ( 0.789959 0.034243 5.688310) 127: 1212.44 37.331214 ( 0.003257 -6.109848 0.031089) 128: 1215.00 70.989573 ( -8.056979 -0.107474 2.462339) 129: 1227.42 382.108854 ( 4.151290 0.100043 19.101456) 130: 1250.17 6.534222 ( -0.363013 -2.501327 0.381847) 131: 1250.63 4.744344 ( -1.484898 0.696822 1.433130) 132: 1253.80 8.951833 ( -2.183794 0.152532 2.039512) 133: 1254.07 4.071697 ( 0.427007 1.948340 -0.305503) 134: 1254.74 19.273686 ( -0.304296 4.376427 -0.167258) 135: 1255.00 7.170835 ( 2.263075 0.303167 1.399077) 136: 1285.06 79.843681 ( -0.134524 8.934504 0.014677) 137: 1296.67 107.025328 (-10.211549 -0.108689 1.654621) 138: 1310.98 42.128666 ( 0.228410 -6.483586 -0.199031) 139: 1311.74 20.206557 ( -3.869236 -0.521173 2.227992) 140: 1317.96 40.754277 ( 0.928312 -0.146678 6.314349) 141: 1323.58 68.826267 ( 2.903400 0.084011 7.771067) 142: 1326.22 2.755334 ( 0.051303 -1.658626 0.040790) 143: 1362.62 73.408837 ( 5.001011 6.687654 -1.916769) 144: 1362.77 88.945315 ( 7.989987 -3.958459 -3.071813) 145: 1366.66 28.553269 ( 0.368903 -5.323976 -0.269181) 146: 1367.39 45.892097 ( -1.183818 6.618038 0.832011) 147: 1369.00 24.775606 ( 3.943482 2.175683 -2.119189) 148: 1372.24 8.121246 ( -2.052062 -0.373250 -1.941899) 149: 1378.66 128.692758 (-10.152174 1.144067 4.931251) 150: 1378.95 47.228869 ( -1.802221 -6.591065 0.733978) 151: 1385.57 378.601300 ( -7.588881 0.079218 -17.916582) 152: 1389.04 20.414008 ( -0.096968 4.512145 -0.212483) 153: 1393.26 67.888559 ( -6.441679 -0.338193 5.126300) 154: 1394.46 59.902450 ( 0.308369 -7.729590 -0.246560) 155: 1396.84 7.460460 ( 1.826122 -0.338670 2.002758) 156: 1422.90 52.058709 ( -7.067914 -0.452161 1.377989) 157: 1423.51 50.070988 ( 0.456610 -7.061263 -0.032573) 158: 1426.00 2.766259 ( 0.017468 -1.663083 -0.010443) 159: 1428.73 0.597512 ( 0.643481 -0.207653 0.374599) 160: 1429.29 4.219144 ( -1.972984 -0.182459 -0.541469) 161: 1437.39 107.911613 ( 2.461932 0.014495 10.092091) 162: 1443.35 1.163733 ( 0.057140 -1.060112 -0.191392) 163: 1446.04 0.594963 ( -0.264831 0.701994 0.178976) 164: 1446.14 0.956509 ( -0.066657 -0.954463 0.202649) 165: 1447.62 5.447392 ( 2.324258 0.134840 -0.164418) 166: 1451.20 1.720140 ( -0.555584 0.861108 0.818511) 167: 1452.16 1.980969 ( -0.811564 -0.357183 1.093047) 168: 1455.70 8.967202 ( 2.897305 0.101492 -0.750017) 169: 1457.31 5.637145 ( 0.316466 -2.320728 0.388863) 170: 1460.35 23.302914 ( 0.001983 -4.823456 0.192833) 171: 1460.91 1.747622 ( 0.867276 0.037228 0.997030) 172: 1461.13 9.464547 ( -0.712698 0.240289 -2.983097) 173: 1461.61 7.028382 ( -0.151529 -2.386537 -1.144492) 174: 1463.33 11.141279 ( -2.218435 -0.234701 2.482890) 175: 1479.04 1.482949 ( -0.583436 -0.002350 1.068899) 176: 1479.60 0.319789 ( -0.097566 0.555148 -0.045605) 177: 1482.74 9.221632 ( -1.286918 -0.116074 -2.748090) 178: 1521.64 2.705443 ( 0.316514 0.014355 1.614018) 179: 1610.78 0.328261 ( 0.170164 -0.546284 -0.029662) 180: 1611.41 0.455142 ( 0.614095 0.125274 -0.249671) 181: 1614.64 0.018261 ( -0.127085 -0.027115 -0.037080) 182: 1636.80 0.185760 ( -0.002226 -0.430981 0.003208) 183: 1666.47 0.223511 ( -0.046986 0.007657 -0.470366) 184: 2996.66 95.370923 ( -1.848541 9.100641 -3.021944) 185: 3001.21 31.067534 ( 1.288651 -5.311300 1.094077) 186: 3002.33 107.091882 ( 0.858068 10.235410 1.261735) 187: 3005.44 104.089414 ( -9.852807 -1.549352 -2.147353) 188: 3009.40 21.090219 ( 0.841053 -3.090913 -3.290761) 189: 3014.03 91.951496 ( 5.395806 0.042536 -7.926851) 190: 3022.80 31.574299 ( 5.113156 0.026389 -2.330072) 191: 3026.34 45.193264 ( 0.742229 -6.677705 -0.224984) 192: 3026.54 19.508789 ( 4.050747 1.231804 -1.258131) 193: 3101.30 15.873423 ( -1.497188 -3.379110 -1.487772) 194: 3104.41 15.867484 ( -0.017735 -3.930252 0.648297) 195: 3105.09 25.146626 ( 0.692962 -1.628406 4.691985) 196: 3105.64 29.048166 ( -4.927013 -0.431962 -2.141523) 197: 3107.09 31.546041 ( 2.193913 0.285600 -5.162482) 198: 3108.91 3.914758 ( -0.875639 -0.162924 1.766768) 199: 3109.28 31.289597 ( 2.381188 2.196595 4.560100) 200: 3110.13 40.682011 ( -2.948672 1.672165 -5.402889) 201: 3111.08 20.796939 ( 2.484207 -1.391520 -3.562208) 202: 3113.17 1.516269 ( 0.546687 -0.533171 0.965987) 203: 3117.88 28.863193 ( 0.025011 5.371900 0.072488) 204: 3118.56 3.749643 ( -0.436400 1.876903 0.190872) 205: 3121.90 35.016402 ( -2.889085 0.091998 -5.163442) 206: 3122.45 33.676234 ( 4.609379 -1.421766 -3.226212) 207: 3122.63 17.696185 ( -2.632408 -2.924384 1.488150) 208: 3124.44 35.600441 ( -2.141178 -1.271705 -5.422044) 209: 3124.80 38.050070 ( 2.362343 -1.291888 5.549814) 210: 3127.08 2.824218 ( 1.613332 -0.225824 -0.412774) 211: 3163.41 4.205152 ( -0.453736 -0.094795 -1.997571) 212: 3170.40 2.439383 ( -0.013885 1.561705 -0.016336) 213: 3181.95 17.625580 ( -0.957440 0.179697 -4.083699) 214: 3186.04 51.990486 ( -0.001218 -7.208898 -0.149260) 215: 3193.53 15.121609 ( 0.441873 -0.152615 3.860449) 216: 3276.48 6.396284 ( 0.589465 2.362333 -0.684250) 217: 3276.60 5.878560 ( -1.453866 1.011179 1.656004) 218: 3277.63 7.486480 ( -2.703623 -0.020853 -0.420080) 219: 3296.45 0.441521 ( 0.346221 -0.396197 0.405809) 220: 3296.49 2.261553 ( 0.976042 0.144074 1.134961) 221: 3300.89 0.911426 ( 0.020180 -0.001960 -0.954471) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 216 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 532.38 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. 7.95 E(vib) ... 0.58 freq. 25.11 E(vib) ... 0.56 freq. 29.66 E(vib) ... 0.55 freq. 36.14 E(vib) ... 0.54 freq. 36.92 E(vib) ... 0.54 freq. 40.73 E(vib) ... 0.54 freq. 42.26 E(vib) ... 0.53 freq. 55.18 E(vib) ... 0.52 freq. 77.19 E(vib) ... 0.49 freq. 83.77 E(vib) ... 0.48 freq. 96.67 E(vib) ... 0.47 freq. 103.34 E(vib) ... 0.46 freq. 119.07 E(vib) ... 0.44 freq. 126.94 E(vib) ... 0.43 freq. 133.33 E(vib) ... 0.42 freq. 147.43 E(vib) ... 0.41 freq. 148.03 E(vib) ... 0.41 freq. 179.16 E(vib) ... 0.37 freq. 179.96 E(vib) ... 0.37 freq. 183.75 E(vib) ... 0.37 freq. 205.93 E(vib) ... 0.35 freq. 207.48 E(vib) ... 0.34 freq. 228.13 E(vib) ... 0.33 freq. 240.70 E(vib) ... 0.31 freq. 253.59 E(vib) ... 0.30 freq. 254.50 E(vib) ... 0.30 freq. 260.21 E(vib) ... 0.30 freq. 263.09 E(vib) ... 0.29 freq. 266.38 E(vib) ... 0.29 freq. 268.42 E(vib) ... 0.29 freq. 286.22 E(vib) ... 0.27 freq. 296.97 E(vib) ... 0.27 freq. 308.85 E(vib) ... 0.26 freq. 311.10 E(vib) ... 0.26 freq. 312.99 E(vib) ... 0.25 freq. 334.70 E(vib) ... 0.24 freq. 337.04 E(vib) ... 0.24 freq. 337.70 E(vib) ... 0.24 freq. 344.26 E(vib) ... 0.23 freq. 344.95 E(vib) ... 0.23 freq. 349.04 E(vib) ... 0.23 freq. 349.95 E(vib) ... 0.23 freq. 353.83 E(vib) ... 0.22 freq. 359.25 E(vib) ... 0.22 freq. 378.24 E(vib) ... 0.21 freq. 378.93 E(vib) ... 0.21 freq. 382.82 E(vib) ... 0.20 freq. 397.47 E(vib) ... 0.20 freq. 406.00 E(vib) ... 0.19 freq. 407.84 E(vib) ... 0.19 freq. 421.37 E(vib) ... 0.18 freq. 459.54 E(vib) ... 0.16 freq. 464.84 E(vib) ... 0.16 freq. 465.01 E(vib) ... 0.16 freq. 499.97 E(vib) ... 0.14 freq. 512.39 E(vib) ... 0.13 freq. 520.54 E(vib) ... 0.13 freq. 527.67 E(vib) ... 0.13 freq. 603.09 E(vib) ... 0.10 freq. 609.86 E(vib) ... 0.10 freq. 611.83 E(vib) ... 0.10 freq. 628.05 E(vib) ... 0.09 freq. 646.69 E(vib) ... 0.09 freq. 648.57 E(vib) ... 0.08 freq. 655.75 E(vib) ... 0.08 freq. 660.06 E(vib) ... 0.08 freq. 678.60 E(vib) ... 0.08 freq. 689.15 E(vib) ... 0.07 freq. 692.27 E(vib) ... 0.07 freq. 701.75 E(vib) ... 0.07 freq. 708.53 E(vib) ... 0.07 freq. 716.46 E(vib) ... 0.07 freq. 722.20 E(vib) ... 0.07 freq. 729.78 E(vib) ... 0.06 freq. 756.04 E(vib) ... 0.06 freq. 809.03 E(vib) ... 0.05 freq. 819.37 E(vib) ... 0.05 freq. 825.07 E(vib) ... 0.04 freq. 827.81 E(vib) ... 0.04 freq. 835.76 E(vib) ... 0.04 freq. 844.81 E(vib) ... 0.04 freq. 845.95 E(vib) ... 0.04 freq. 846.51 E(vib) ... 0.04 freq. 875.61 E(vib) ... 0.04 freq. 894.81 E(vib) ... 0.03 freq. 937.65 E(vib) ... 0.03 freq. 938.09 E(vib) ... 0.03 freq. 938.22 E(vib) ... 0.03 freq. 945.73 E(vib) ... 0.03 freq. 947.09 E(vib) ... 0.03 freq. 947.46 E(vib) ... 0.03 freq. 949.01 E(vib) ... 0.03 freq. 965.44 E(vib) ... 0.03 freq. 965.75 E(vib) ... 0.03 freq. 968.33 E(vib) ... 0.03 freq. 1002.04 E(vib) ... 0.02 freq. 1002.78 E(vib) ... 0.02 freq. 1004.33 E(vib) ... 0.02 freq. 1005.96 E(vib) ... 0.02 freq. 1015.31 E(vib) ... 0.02 freq. 1018.60 E(vib) ... 0.02 freq. 1027.71 E(vib) ... 0.02 freq. 1031.42 E(vib) ... 0.02 freq. 1034.91 E(vib) ... 0.02 freq. 1045.10 E(vib) ... 0.02 freq. 1046.09 E(vib) ... 0.02 freq. 1047.08 E(vib) ... 0.02 freq. 1048.19 E(vib) ... 0.02 freq. 1048.99 E(vib) ... 0.02 freq. 1051.37 E(vib) ... 0.02 freq. 1062.87 E(vib) ... 0.02 freq. 1090.71 E(vib) ... 0.02 freq. 1101.71 E(vib) ... 0.02 freq. 1109.01 E(vib) ... 0.02 freq. 1112.71 E(vib) ... 0.01 freq. 1145.88 E(vib) ... 0.01 freq. 1158.69 E(vib) ... 0.01 freq. 1158.75 E(vib) ... 0.01 freq. 1162.67 E(vib) ... 0.01 freq. 1188.06 E(vib) ... 0.01 freq. 1203.35 E(vib) ... 0.01 freq. 1212.44 E(vib) ... 0.01 freq. 1215.00 E(vib) ... 0.01 freq. 1227.42 E(vib) ... 0.01 freq. 1250.17 E(vib) ... 0.01 freq. 1250.63 E(vib) ... 0.01 freq. 1253.80 E(vib) ... 0.01 freq. 1254.07 E(vib) ... 0.01 freq. 1254.74 E(vib) ... 0.01 freq. 1255.00 E(vib) ... 0.01 freq. 1285.06 E(vib) ... 0.01 freq. 1296.67 E(vib) ... 0.01 freq. 1310.98 E(vib) ... 0.01 freq. 1311.74 E(vib) ... 0.01 freq. 1317.96 E(vib) ... 0.01 freq. 1323.58 E(vib) ... 0.01 freq. 1326.22 E(vib) ... 0.01 freq. 1362.62 E(vib) ... 0.01 freq. 1362.77 E(vib) ... 0.01 freq. 1366.66 E(vib) ... 0.01 freq. 1367.39 E(vib) ... 0.01 freq. 1369.00 E(vib) ... 0.01 freq. 1372.24 E(vib) ... 0.01 freq. 1378.66 E(vib) ... 0.01 freq. 1378.95 E(vib) ... 0.01 freq. 1385.57 E(vib) ... 0.00 freq. 1389.04 E(vib) ... 0.00 freq. 1393.26 E(vib) ... 0.00 freq. 1394.46 E(vib) ... 0.00 freq. 1396.84 E(vib) ... 0.00 freq. 1422.90 E(vib) ... 0.00 freq. 1423.51 E(vib) ... 0.00 freq. 1426.00 E(vib) ... 0.00 freq. 1428.73 E(vib) ... 0.00 freq. 1429.29 E(vib) ... 0.00 freq. 1437.39 E(vib) ... 0.00 freq. 1443.35 E(vib) ... 0.00 freq. 1446.04 E(vib) ... 0.00 freq. 1446.14 E(vib) ... 0.00 freq. 1447.62 E(vib) ... 0.00 freq. 1451.20 E(vib) ... 0.00 freq. 1452.16 E(vib) ... 0.00 freq. 1455.70 E(vib) ... 0.00 freq. 1457.31 E(vib) ... 0.00 freq. 1460.35 E(vib) ... 0.00 freq. 1460.91 E(vib) ... 0.00 freq. 1461.13 E(vib) ... 0.00 freq. 1461.61 E(vib) ... 0.00 freq. 1463.33 E(vib) ... 0.00 freq. 1479.04 E(vib) ... 0.00 freq. 1479.60 E(vib) ... 0.00 freq. 1482.74 E(vib) ... 0.00 freq. 1521.64 E(vib) ... 0.00 freq. 1610.78 E(vib) ... 0.00 freq. 1611.41 E(vib) ... 0.00 freq. 1614.64 E(vib) ... 0.00 freq. 1636.80 E(vib) ... 0.00 freq. 1666.47 E(vib) ... 0.00 freq. 2996.66 E(vib) ... 0.00 freq. 3001.21 E(vib) ... 0.00 freq. 3002.33 E(vib) ... 0.00 freq. 3005.44 E(vib) ... 0.00 freq. 3009.40 E(vib) ... 0.00 freq. 3014.03 E(vib) ... 0.00 freq. 3022.80 E(vib) ... 0.00 freq. 3026.34 E(vib) ... 0.00 freq. 3026.54 E(vib) ... 0.00 freq. 3101.30 E(vib) ... 0.00 freq. 3104.41 E(vib) ... 0.00 freq. 3105.09 E(vib) ... 0.00 freq. 3105.64 E(vib) ... 0.00 freq. 3107.09 E(vib) ... 0.00 freq. 3108.91 E(vib) ... 0.00 freq. 3109.28 E(vib) ... 0.00 freq. 3110.13 E(vib) ... 0.00 freq. 3111.08 E(vib) ... 0.00 freq. 3113.17 E(vib) ... 0.00 freq. 3117.88 E(vib) ... 0.00 freq. 3118.56 E(vib) ... 0.00 freq. 3121.90 E(vib) ... 0.00 freq. 3122.45 E(vib) ... 0.00 freq. 3122.63 E(vib) ... 0.00 freq. 3124.44 E(vib) ... 0.00 freq. 3124.80 E(vib) ... 0.00 freq. 3127.08 E(vib) ... 0.00 freq. 3163.41 E(vib) ... 0.00 freq. 3170.40 E(vib) ... 0.00 freq. 3181.95 E(vib) ... 0.00 freq. 3186.04 E(vib) ... 0.00 freq. 3193.53 E(vib) ... 0.00 freq. 3276.48 E(vib) ... 0.00 freq. 3276.60 E(vib) ... 0.00 freq. 3277.63 E(vib) ... 0.00 freq. 3296.45 E(vib) ... 0.00 freq. 3296.49 E(vib) ... 0.00 freq. 3300.89 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 ... -2859.17460484 Eh Zero point energy ... 0.61757078 Eh 387.53 kcal/mol Thermal vibrational correction ... 0.03365868 Eh 21.12 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 -2858.52054283 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03649123 Eh 22.90 kcal/mol Non-thermal (ZPE) correction 0.61757078 Eh 387.53 kcal/mol ----------------------------------------------------------------------- Total correction 0.65406201 Eh 410.43 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2858.52054283 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2858.51959862 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: 0.003888 0.003231 0.003088 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 ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.05953881 Eh 37.36 kcal/mol Rotational entropy ... 0.01756697 Eh 11.02 kcal/mol Translational entropy ... 0.02123952 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09965422 Eh 62.53 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2858.51959862 Eh Total entropy correction ... -0.09965422 Eh -62.53 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2858.61925284 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.55535200 Eh 348.49 kcal/mol Timings for individual modules: Sum of individual times ... 10373.639 sec (= 172.894 min) GTO integral calculation ... 2.417 sec (= 0.040 min) 0.0 % SCF iterations ... 292.252 sec (= 4.871 min) 2.8 % Analytical frequency calculation... 10078.970 sec (= 167.983 min) 97.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 52 minutes 59 seconds 928 msec