***************** * 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_OH+.inp | 1> #Calculationg Frequencies for [CoIII(O)(PhBtBuIm3)]+H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "012_Opt_OH+.gbw" | 12> | 13> * xyz 1 1 | 14> Co -0.29663428769933 0.06360684625063 0.07232053484694 newGTO "def2-TZVPP" end | 15> O -1.26072214358631 0.13543702267507 1.61466293544274 newGTO "def2-TZVP" end | 16> H -0.66659481927197 0.15635784709717 2.37497875235234 newGTO "def2-TZVP" end | 17> C 0.82505239489687 -0.02419669477103 -1.43959999939834 newGTO "def2-TZVP" end | 18> C -1.19063987284269 1.44288888546692 -0.79580444301183 newGTO "def2-TZVP" end | 19> C -1.24427409374483 -1.32532371062735 -0.71825538456287 newGTO "def2-TZVP" end | 20> N -1.59208200553648 2.65954373385652 -0.35632430004918 | 21> C -2.4703100344458 3.18147770094203 -1.28211708831757 | 22> C -2.55492934770084 2.29735203320078 -2.30749799400296 | 23> N -1.72245842168982 1.25247292226971 -2.01091128782067 | 24> B -1.27528147770358 0.00387693945616 -2.82392805860715 | 25> N 0.27942904412141 -0.02883234501996 -2.66453961116817 | 26> N 2.16667564389128 -0.08973995170286 -1.60335358880161 | 27> C 2.4512386588284 -0.13480979222029 -2.95226115226228 | 28> C 1.26283523980663 -0.09554403328649 -3.61142970843864 | 29> N -1.77065934738159 -1.18077217832301 -1.94230625365181 | 30> N -1.67564382380804 -2.50813589211776 -0.2201836943715 | 31> C -2.5645627709989 -3.05396113797877 -1.12254989875207 | 32> C -2.62596069404358 -2.21957023009133 -2.19036075451888 | 33> C -1.12958486708327 3.44208580443298 0.82408215093497 | 34> C -1.06120546759713 4.91959721201363 0.43313417484813 | 35> C -2.11345219164341 3.25476205473449 1.97323237873898 | 36> C 0.27502527338563 2.99795762958548 1.20317896078857 | 37> C 3.2144947859404 -0.16931187429717 -0.5608944129763 | 38> C 4.25501111280091 0.91732087175811 -0.82286957968595 | 39> C 2.60249329025158 0.05655541644301 0.81007214927584 | 40> C 3.8538484350538 -1.5557855454168 -0.61847530488776 | 41> C -1.24329881942718 -3.23969765327218 1.00389393574598 | 42> C 0.16787363465577 -2.81538206823582 1.37822667981514 | 43> C -2.22779349747993 -2.95922758168919 2.13270555944383 | 44> C -1.21082042453127 -4.73645167649359 0.69146956942969 | 45> H -0.60086366201049 5.48013904528166 1.26213814265996 | 46> H -0.44195267998991 5.06800194925501 -0.46680463693405 | 47> H -3.12166687530608 3.58980999171654 1.67616263582777 | 48> H -1.79358710207301 3.85930967700516 2.8375672083711 | 49> H -2.15975495587498 2.19607617310669 2.27048901785152 | 50> H 0.96549223182853 3.09777975569073 0.34999735204853 | 51> H 0.283287407707 1.96213959006702 1.57131278677069 | 52> H 0.6503581082777 3.62509339464605 2.02609409305775 | 53> H 3.78310425129923 1.91443835116897 -0.83584543173229 | 54> H 4.78258747160345 0.76602193894108 -1.77816348490886 | 55> H 5.01114566497019 0.90199483152556 -0.02106676428604 | 56> H 2.21565630291691 1.0800980599079 0.92005707284958 | 57> H 3.37203508242039 -0.091933891128 1.5830087707121 | 58> H 4.29459210063063 -1.75501845371597 -1.60848417020701 | 59> H 4.66007182715784 -1.62542327541215 0.12961579037344 | 60> H 3.11082167933909 -2.34163393612622 -0.40256373858452 | 61> H 0.51784907656286 -3.41583499862461 2.23162322292036 | 62> H 0.86602994975815 -2.96955116482206 0.54009304952478 | 63> H -1.93493997737004 -3.52902296487508 3.02980922821 | 64> H -2.23483484173755 -1.88517346342373 2.3739763454729 | 65> H -0.58882770284336 -4.94748684471163 -0.19417232669907 | 66> H -2.21401747259458 -5.16144510450745 0.53189878808766 | 67> H -0.76956494749633 -5.26337352884667 1.55216651269489 | 68> H -2.05545229952341 5.35958998034831 0.25884204554204 | 69> H -3.24595169436324 -3.27175216159021 1.84570657812809 | 70> H 1.80642688763224 -0.67418156369497 1.03019926527006 | 71> C -1.65399232223793 -0.03657451234632 -4.3824220822498 | 72> C -1.74352853862899 1.13324236522435 -5.15564533424026 | 73> C -1.95841226074851 1.09728234564181 -6.53232462371261 | 74> C -2.07274250912477 -0.12374649777825 -7.19100872860605 | 75> C -1.94655319298234 -1.30175307121283 -6.45986425267005 | 76> C -1.7327305462507 -1.25203844475066 -5.08358355506767 | 77> H -1.6187867913775 2.11346353472102 -4.68856714124787 | 78> H -2.03237276517382 2.0343247748051 -7.09277719644061 | 79> H -2.24919118035388 -0.15751939295547 -8.27072485048932 | 80> H -2.01001625323386 -2.27109855104568 -6.9641834463028 | 81> H -1.59956232209045 -2.20102938446999 -4.55721191704803 | 82> H -2.95692804008379 4.14191358106879 -1.15043025168463 | 83> H -3.14932420187447 2.34287553220256 -3.2139667310241 | 84> H 3.46481073791584 -0.19466689416855 -3.33775628480645 | 85> H 1.04925618794788 -0.10949571021714 -4.6773576714959 | 86> H -3.07402871464713 -3.99499591895947 -0.94555844943017 | 87> H -3.21585315253781 -2.29613591545372 -3.0979456648801 | 88> H 0.19554455684465 -1.76603825323736 1.70453746168074 | 89> * | 90> | 91> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co -0.296634 0.063607 0.072321 O -1.260722 0.135437 1.614663 H -0.666595 0.156358 2.374979 C 0.825052 -0.024197 -1.439600 C -1.190640 1.442889 -0.795804 C -1.244274 -1.325324 -0.718255 N -1.592082 2.659544 -0.356324 C -2.470310 3.181478 -1.282117 C -2.554929 2.297352 -2.307498 N -1.722458 1.252473 -2.010911 B -1.275281 0.003877 -2.823928 N 0.279429 -0.028832 -2.664540 N 2.166676 -0.089740 -1.603354 C 2.451239 -0.134810 -2.952261 C 1.262835 -0.095544 -3.611430 N -1.770659 -1.180772 -1.942306 N -1.675644 -2.508136 -0.220184 C -2.564563 -3.053961 -1.122550 C -2.625961 -2.219570 -2.190361 C -1.129585 3.442086 0.824082 C -1.061205 4.919597 0.433134 C -2.113452 3.254762 1.973232 C 0.275025 2.997958 1.203179 C 3.214495 -0.169312 -0.560894 C 4.255011 0.917321 -0.822870 C 2.602493 0.056555 0.810072 C 3.853848 -1.555786 -0.618475 C -1.243299 -3.239698 1.003894 C 0.167874 -2.815382 1.378227 C -2.227793 -2.959228 2.132706 C -1.210820 -4.736452 0.691470 H -0.600864 5.480139 1.262138 H -0.441953 5.068002 -0.466805 H -3.121667 3.589810 1.676163 H -1.793587 3.859310 2.837567 H -2.159755 2.196076 2.270489 H 0.965492 3.097780 0.349997 H 0.283287 1.962140 1.571313 H 0.650358 3.625093 2.026094 H 3.783104 1.914438 -0.835845 H 4.782587 0.766022 -1.778163 H 5.011146 0.901995 -0.021067 H 2.215656 1.080098 0.920057 H 3.372035 -0.091934 1.583009 H 4.294592 -1.755018 -1.608484 H 4.660072 -1.625423 0.129616 H 3.110822 -2.341634 -0.402564 H 0.517849 -3.415835 2.231623 H 0.866030 -2.969551 0.540093 H -1.934940 -3.529023 3.029809 H -2.234835 -1.885173 2.373976 H -0.588828 -4.947487 -0.194172 H -2.214017 -5.161445 0.531899 H -0.769565 -5.263374 1.552167 H -2.055452 5.359590 0.258842 H -3.245952 -3.271752 1.845707 H 1.806427 -0.674182 1.030199 C -1.653992 -0.036575 -4.382422 C -1.743529 1.133242 -5.155645 C -1.958412 1.097282 -6.532325 C -2.072743 -0.123746 -7.191009 C -1.946553 -1.301753 -6.459864 C -1.732731 -1.252038 -5.083584 H -1.618787 2.113464 -4.688567 H -2.032373 2.034325 -7.092777 H -2.249191 -0.157519 -8.270725 H -2.010016 -2.271099 -6.964183 H -1.599562 -2.201029 -4.557212 H -2.956928 4.141914 -1.150430 H -3.149324 2.342876 -3.213967 H 3.464811 -0.194667 -3.337756 H 1.049256 -0.109496 -4.677358 H -3.074029 -3.994996 -0.945558 H -3.215853 -2.296136 -3.097946 H 0.195545 -1.766038 1.704537 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 -0.560558 0.120200 0.136666 1 O 8.0000 0 15.999 -2.382420 0.255939 3.051271 2 H 1.0000 0 1.008 -1.259682 0.295474 4.488059 3 C 6.0000 0 12.011 1.559123 -0.045725 -2.720450 4 C 6.0000 0 12.011 -2.249983 2.726665 -1.503852 5 C 6.0000 0 12.011 -2.351337 -2.504499 -1.357306 6 N 7.0000 0 14.007 -3.008599 5.025809 -0.673355 7 C 6.0000 0 12.011 -4.668209 6.012122 -2.422850 8 C 6.0000 0 12.011 -4.828117 4.341366 -4.360539 9 N 7.0000 0 14.007 -3.254975 2.366831 -3.800072 10 B 5.0000 0 10.810 -2.409933 0.007326 -5.336451 11 N 7.0000 0 14.007 0.528044 -0.054485 -5.035250 12 N 7.0000 0 14.007 4.094424 -0.169584 -3.029899 13 C 6.0000 0 12.011 4.632170 -0.254754 -5.578965 14 C 6.0000 0 12.011 2.386413 -0.180552 -6.824613 15 N 7.0000 0 14.007 -3.346061 -2.231336 -3.670427 16 N 7.0000 0 14.007 -3.166508 -4.739690 -0.416087 17 C 6.0000 0 12.011 -4.846321 -5.771150 -2.121312 18 C 6.0000 0 12.011 -4.962347 -4.194380 -4.139182 19 C 6.0000 0 12.011 -2.134606 6.504599 1.557290 20 C 6.0000 0 12.011 -2.005388 9.296691 0.818505 21 C 6.0000 0 12.011 -3.993846 6.150609 3.728869 22 C 6.0000 0 12.011 0.519722 5.665319 2.273679 23 C 6.0000 0 12.011 6.074515 -0.319953 -1.059937 24 C 6.0000 0 12.011 8.040806 1.733485 -1.554998 25 C 6.0000 0 12.011 4.918000 0.106874 1.530815 26 C 6.0000 0 12.011 7.282718 -2.940009 -1.168749 27 C 6.0000 0 12.011 -2.349494 -6.122141 1.897085 28 C 6.0000 0 12.011 0.317235 -5.320301 2.604471 29 C 6.0000 0 12.011 -4.209920 -5.592130 4.030229 30 C 6.0000 0 12.011 -2.288119 -8.950597 1.306688 31 H 1.0000 0 1.008 -1.135468 10.355962 2.385095 32 H 1.0000 0 1.008 -0.835170 9.577136 -0.882133 33 H 1.0000 0 1.008 -5.899095 6.783758 3.167488 34 H 1.0000 0 1.008 -3.389388 7.293038 5.362225 35 H 1.0000 0 1.008 -4.081345 4.149983 4.290602 36 H 1.0000 0 1.008 1.824516 5.853955 0.661399 37 H 1.0000 0 1.008 0.535336 3.707906 2.969351 38 H 1.0000 0 1.008 1.228999 6.850434 3.828763 39 H 1.0000 0 1.008 7.149031 3.617764 -1.579519 40 H 1.0000 0 1.008 9.037781 1.447572 -3.360242 41 H 1.0000 0 1.008 9.469693 1.704523 -0.039810 42 H 1.0000 0 1.008 4.186984 2.041090 1.738656 43 H 1.0000 0 1.008 6.372223 -0.173730 2.991453 44 H 1.0000 0 1.008 8.115603 -3.316504 -3.039595 45 H 1.0000 0 1.008 8.806260 -3.071605 0.244938 46 H 1.0000 0 1.008 5.878601 -4.425047 -0.760735 47 H 1.0000 0 1.008 0.978593 -6.454993 4.217157 48 H 1.0000 0 1.008 1.636559 -5.611638 1.020628 49 H 1.0000 0 1.008 -3.656507 -6.668887 5.725510 50 H 1.0000 0 1.008 -4.223226 -3.562462 4.486165 51 H 1.0000 0 1.008 -1.112723 -9.349395 -0.366933 52 H 1.0000 0 1.008 -4.183887 -9.753718 1.005143 53 H 1.0000 0 1.008 -1.454267 -9.946335 2.933170 54 H 1.0000 0 1.008 -3.884242 10.128157 0.489141 55 H 1.0000 0 1.008 -6.133960 -6.182716 3.487880 56 H 1.0000 0 1.008 3.413652 -1.274019 1.946794 57 C 6.0000 0 12.011 -3.125593 -0.069116 -8.281578 58 C 6.0000 0 12.011 -3.294791 2.141518 -9.742758 59 C 6.0000 0 12.011 -3.700863 2.073563 -12.344305 60 C 6.0000 0 12.011 -3.916916 -0.233847 -13.589037 61 C 6.0000 0 12.011 -3.678452 -2.459957 -12.207374 62 C 6.0000 0 12.011 -3.274386 -2.366010 -9.606581 63 H 1.0000 0 1.008 -3.059064 3.993867 -8.860108 64 H 1.0000 0 1.008 -3.840628 3.844317 -13.403406 65 H 1.0000 0 1.008 -4.250355 -0.297669 -15.629405 66 H 1.0000 0 1.008 -3.798380 -4.291754 -13.160399 67 H 1.0000 0 1.008 -3.022735 -4.159343 -8.611882 68 H 1.0000 0 1.008 -5.587784 7.827082 -2.173998 69 H 1.0000 0 1.008 -5.951360 4.427393 -6.073517 70 H 1.0000 0 1.008 6.547543 -0.367867 -6.307445 71 H 1.0000 0 1.008 1.982807 -0.206917 -8.838925 72 H 1.0000 0 1.008 -5.809072 -7.549448 -1.786847 73 H 1.0000 0 1.008 -6.077082 -4.339068 -5.854269 74 H 1.0000 0 1.008 0.369526 -3.337329 3.221109 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.820287078675 0.00000000 0.00000000 H 2 1 0 0.965145118536 110.01749471 0.00000000 C 1 2 3 1.884620433297 175.42308956 5.71860478 C 1 2 3 1.858845315553 96.41366756 229.23677092 C 1 2 3 1.857998810059 96.88607745 132.01280946 N 5 1 2 1.354454724998 131.11177870 43.75489413 C 7 5 1 1.378692069887 108.11788307 193.46118167 C 8 7 5 1.356556164071 107.49190801 357.59831780 N 5 1 2 1.339990243337 120.59300047 233.66042961 B 10 5 1 1.555620589061 118.28730158 344.63498370 N 4 1 2 1.340971059586 119.39420831 176.25425609 N 4 1 2 1.353168170929 133.58587722 356.26846175 C 13 4 1 1.379332815080 108.93364846 180.01652593 C 14 13 4 1.359539507193 107.03003089 0.00000000 N 6 1 2 1.340252629490 120.55050662 125.84218471 N 6 1 2 1.353957129774 131.22515934 314.67308895 C 17 6 1 1.379263158539 108.08197734 167.62622102 C 18 17 6 1.356538947400 107.50240039 2.36734987 C 7 5 1 1.489843980028 129.55978555 19.25979124 C 20 7 5 1.529887584697 108.58304270 141.05922873 C 20 7 5 1.524346202672 109.41308670 260.99310925 C 20 7 5 1.521148866365 109.31422939 23.79380894 C 13 4 1 1.480195182593 128.25988676 2.78137055 C 24 13 4 1.527113597358 108.86028951 231.58776307 C 24 13 4 1.518259259338 110.03550197 350.84139502 C 24 13 4 1.527873649375 108.57013950 110.95532843 C 17 6 1 1.490124443713 129.68976502 342.30340056 C 28 17 6 1.520386929091 109.54430728 336.02166656 C 28 17 6 1.523846748844 109.31134812 98.42084835 C 28 17 6 1.529358178071 108.59180300 218.67039407 H 21 20 7 1.101530436920 108.53083490 186.99942622 H 21 20 7 1.102446300709 111.32832193 305.88865340 H 22 20 7 1.103179224144 110.45966796 300.89477498 H 22 20 7 1.102209690047 109.66122274 181.91908197 H 22 20 7 1.100600404974 110.42431884 61.60554123 H 23 20 7 1.102101599243 111.04667899 56.19139870 H 23 20 7 1.099322422080 111.43829164 293.34875334 H 23 20 7 1.100619516311 109.56429652 175.74927866 H 25 24 13 1.103226054087 110.71293528 57.62129688 H 25 24 13 1.101732556837 112.16699803 296.15235140 H 25 24 13 1.102207831254 109.43507016 176.96496495 H 26 24 13 1.099717727953 111.75042826 294.04647174 H 26 24 13 1.100760948215 109.40179994 175.07514422 H 27 24 13 1.101846760628 111.42793443 58.86530771 H 27 24 13 1.102037140129 109.74861806 178.20632711 H 27 24 13 1.102843713929 110.93506422 297.91852083 H 29 28 17 1.100596288988 109.49922508 184.66329012 H 29 28 17 1.101661623587 111.21313489 304.17057934 H 30 28 17 1.102372421396 109.63731694 177.80973290 H 30 28 17 1.100842142036 110.24654195 297.96861210 H 31 28 17 1.102620676496 111.30780123 54.07995555 H 31 28 17 1.101129676903 112.82943819 291.31902932 H 31 28 17 1.101431914667 108.48588276 172.85478299 H 21 20 7 1.101134935110 112.70535620 68.61513045 H 30 28 17 1.103034968711 110.57649602 58.72512243 H 26 24 13 1.102793815142 111.87889331 57.96273784 C 11 10 5 1.604357143983 117.39186177 193.53991160 C 58 11 10 1.405120086866 121.91153229 31.57047635 C 59 58 11 1.393812757548 122.13188865 174.36166545 C 60 59 58 1.392065943911 120.17518151 359.05939420 C 61 60 59 1.392190890379 119.09428433 358.90549224 C 62 61 60 1.393678667029 120.15508489 1.14106065 H 59 58 11 1.092957493687 120.27982863 355.95051115 H 60 59 58 1.094360889535 119.61442519 179.32207530 H 61 60 59 1.094560023883 120.46801051 179.52810186 H 62 61 60 1.094530067360 120.14161642 181.43661225 H 63 62 61 1.093336490248 117.59062042 182.41149732 H 8 7 5 1.084700689678 122.64623383 178.40191405 H 9 8 7 1.084925436528 129.67016074 179.10271596 H 14 13 4 1.086056043386 122.78287212 180.25892254 H 15 14 13 1.087204250870 130.29381636 179.90203075 H 18 17 6 1.084632647437 122.63663100 181.54619703 H 19 18 17 1.085147817709 129.75902784 180.61382142 H 29 28 17 1.099257407695 111.27607164 67.29980084 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.439844063810 0.00000000 0.00000000 H 2 1 0 1.823859953524 110.01749471 0.00000000 C 1 2 3 3.561416485324 175.42308956 5.71860478 C 1 2 3 3.512708571718 96.41366756 229.23677092 C 1 2 3 3.511108908164 96.88607745 132.01280946 N 5 1 2 2.559548491042 131.11177870 43.75489413 C 7 5 1 2.605350435095 108.11788307 193.46118167 C 8 7 5 2.563519635377 107.49190801 357.59831780 N 5 1 2 2.532214582034 120.59300047 233.66042961 B 10 5 1 2.939696881615 118.28730158 344.63498370 N 4 1 2 2.534068056132 119.39420831 176.25425609 N 4 1 2 2.557117256194 133.58587722 356.26846175 C 13 4 1 2.606561268031 108.93364846 180.01652593 C 14 13 4 2.569157336841 107.03003089 0.00000000 N 6 1 2 2.532710420004 120.55050662 125.84218471 N 6 1 2 2.558608172344 131.22515934 314.67308895 C 17 6 1 2.606429636245 108.08197734 167.62622102 C 18 17 6 2.563487100584 107.50240039 2.36734987 C 7 5 1 2.815397104523 129.55978555 19.25979124 C 20 7 5 2.891068550764 108.58304270 141.05922873 C 20 7 5 2.880596856333 109.41308670 260.99310925 C 20 7 5 2.874554766354 109.31422939 23.79380894 C 13 4 1 2.797163519851 128.25988676 2.78137055 C 24 13 4 2.885826474394 108.86028951 231.58776307 C 24 13 4 2.869094200439 110.03550197 350.84139502 C 24 13 4 2.887262764554 108.57013950 110.95532843 C 17 6 1 2.815927104079 129.68976502 342.30340056 C 28 17 6 2.873114913575 109.54430728 336.02166656 C 28 17 6 2.879653025382 109.31134812 98.42084835 C 28 17 6 2.890068117227 108.59180300 218.67039407 H 21 20 7 2.081590853958 108.53083490 186.99942622 H 21 20 7 2.083321585695 111.32832193 305.88865340 H 22 20 7 2.084706610263 110.45966796 300.89477498 H 22 20 7 2.082874456344 109.66122274 181.91908197 H 22 20 7 2.079833348285 110.42431884 61.60554123 H 23 20 7 2.082670194326 111.04667899 56.19139870 H 23 20 7 2.077418310610 111.43829164 293.34875334 H 23 20 7 2.079869463476 109.56429652 175.74927866 H 25 24 13 2.084795106030 110.71293528 57.62129688 H 25 24 13 2.081972805247 112.16699803 296.15235140 H 25 24 13 2.082870943733 109.43507016 176.96496495 H 26 24 13 2.078165330450 111.75042826 294.04647174 H 26 24 13 2.080136731041 109.40179994 175.07514422 H 27 24 13 2.082188619135 111.42793443 58.86530771 H 27 24 13 2.082548384254 109.74861806 178.20632711 H 27 24 13 2.084072587842 110.93506422 297.91852083 H 29 28 17 2.079825570198 109.49922508 184.66329012 H 29 28 17 2.081838760830 111.21313489 304.17057934 H 30 28 17 2.083181974026 109.63731694 177.80973290 H 30 28 17 2.080290165128 110.24654195 297.96861210 H 31 28 17 2.083651108176 111.30780123 54.07995555 H 31 28 17 2.080833527279 112.82943819 291.31902932 H 31 28 17 2.081404673881 108.48588276 172.85478299 H 21 20 7 2.080843463852 112.70535620 68.61513045 H 30 28 17 2.084434007002 110.57649602 58.72512243 H 26 24 13 2.083978292801 111.87889331 57.96273784 C 11 10 5 3.031795623129 117.39186177 193.53991160 C 58 11 10 2.655292149448 121.91153229 31.57047635 C 59 58 11 2.633924393731 122.13188865 174.36166545 C 60 59 58 2.630623394350 120.17518151 359.05939420 C 61 60 59 2.630859508957 119.09428433 358.90549224 C 62 61 60 2.633670999374 120.15508489 1.14106065 H 59 58 11 2.065390339085 120.27982863 355.95051115 H 60 59 58 2.068042372896 119.61442519 179.32207530 H 61 60 59 2.068418682276 120.46801051 179.52810186 H 62 61 60 2.068362072653 120.14161642 181.43661225 H 63 62 61 2.066106538791 117.59062042 182.41149732 H 8 7 5 2.049787240767 122.64623383 178.40191405 H 9 8 7 2.050211950763 129.67016074 179.10271596 H 14 13 4 2.052348488089 122.78287212 180.25892254 H 15 14 13 2.054518285779 130.29381636 179.90203075 H 18 17 6 2.049658659566 122.63663100 181.54619703 H 19 18 17 2.050632190292 129.75902784 180.61382142 H 29 28 17 2.077295451228 111.27607164 67.29980084 --------------------- BASIS SET INFORMATION --------------------- There are 8 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 H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type H : 4s contracted to 2s pattern {31} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3C basis set group => 4 Atom 4C basis set group => 4 Atom 5C basis set group => 4 Atom 6N basis set group => 5 Atom 7C basis set group => 6 Atom 8C basis set group => 6 Atom 9N basis set group => 5 Atom 10B basis set group => 7 Atom 11N basis set group => 5 Atom 12N basis set group => 5 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15N basis set group => 5 Atom 16N basis set group => 5 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23C basis set group => 6 Atom 24C basis set group => 6 Atom 25C basis set group => 6 Atom 26C basis set group => 6 Atom 27C basis set group => 6 Atom 28C basis set group => 6 Atom 29C basis set group => 6 Atom 30C basis set group => 6 Atom 31H basis set group => 8 Atom 32H basis set group => 8 Atom 33H basis set group => 8 Atom 34H basis set group => 8 Atom 35H basis set group => 8 Atom 36H basis set group => 8 Atom 37H basis set group => 8 Atom 38H basis set group => 8 Atom 39H basis set group => 8 Atom 40H basis set group => 8 Atom 41H basis set group => 8 Atom 42H basis set group => 8 Atom 43H basis set group => 8 Atom 44H basis set group => 8 Atom 45H basis set group => 8 Atom 46H basis set group => 8 Atom 47H basis set group => 8 Atom 48H basis set group => 8 Atom 49H basis set group => 8 Atom 50H basis set group => 8 Atom 51H basis set group => 8 Atom 52H basis set group => 8 Atom 53H basis set group => 8 Atom 54H basis set group => 8 Atom 55H basis set group => 8 Atom 56H basis set group => 8 Atom 57C basis set group => 6 Atom 58C basis set group => 6 Atom 59C basis set group => 6 Atom 60C basis set group => 6 Atom 61C basis set group => 6 Atom 62C basis set group => 6 Atom 63H basis set group => 8 Atom 64H basis set group => 8 Atom 65H basis set group => 8 Atom 66H basis set group => 8 Atom 67H basis set group => 8 Atom 68H basis set group => 8 Atom 69H basis set group => 8 Atom 70H basis set group => 8 Atom 71H basis set group => 8 Atom 72H basis set group => 8 Atom 73H basis set group => 8 Atom 74H basis set group => 8 ------------------------------- 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3C basis set group => 4 Atom 4C basis set group => 4 Atom 5C basis set group => 4 Atom 6N basis set group => 5 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9N basis set group => 5 Atom 10B basis set group => 6 Atom 11N basis set group => 5 Atom 12N basis set group => 5 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15N basis set group => 5 Atom 16N basis set group => 5 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 4 Atom 58C basis set group => 4 Atom 59C basis set group => 4 Atom 60C basis set group => 4 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63H basis set group => 3 Atom 64H basis set group => 3 Atom 65H basis set group => 3 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73H basis set group => 3 Atom 74H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 649 # of primitive gaussian functions ... 1199 # of contracted shells ... 328 # of contracted basis functions ... 704 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1187 # of primitive gaussian functions ... 3181 # of contracted shells ... 743 # of contracted aux-basis functions ... 2233 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.17 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.009 sec) 40344 of 53956 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.030 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 ... 0.592 sec ( 0.010 min) = 34.7% Schwartz matrix evaluation time ... 0.533 sec ( 0.009 min) = 31.2% Two index repulsion integral time ... 0.170 sec ( 0.003 min) = 9.9% Cholesky decomposition of V ... 0.352 sec ( 0.006 min) = 20.6% 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 .... 2233 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 012_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 282 Basis Dimension Dim .... 704 Nuclear Repulsion ENuc .... 5081.2177779189 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 ... 3.533e-05 Time for diagonalization ... 0.093 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.088 sec Total time needed ... 0.183 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 012_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.5 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 92196 ( 0.0 sec) # of grid points (after weights+screening) ... 79036 ( 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 ... 79036 Total number of batches ... 1279 Average number of points per batch ... 61 Average number of grid points per atom ... 1054 Average number of shells per batch ... 202.21 (61.65%) Average number of basis functions per batch ... 437.25 (62.11%) Average number of large shells per batch ... 132.77 (65.66%) Average number of large basis fcns per batch ... 291.46 (66.66%) Maximum spatial batch extension ... 13.57, 10.94, 16.84 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.442 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) ... 33748 ( 0.0 sec) # of grid points (after weights+screening) ... 29357 ( 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 ... 29357 Total number of batches ... 496 Average number of points per batch ... 59 Average number of grid points per atom ... 391 Average number of shells per batch ... 209.34 (63.82%) Average number of basis functions per batch ... 456.53 (64.85%) Average number of large shells per batch ... 139.22 (66.50%) Average number of large basis fcns per batch ... 306.91 (67.23%) Maximum spatial batch extension ... 9.92, 6.03, 15.51 au Average spatial batch extension ... 0.15, 0.15, 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) ... 42992 ( 0.0 sec) # of grid points (after weights+screening) ... 37262 ( 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 ... 37262 Total number of batches ... 614 Average number of points per batch ... 60 Average number of grid points per atom ... 497 Average number of shells per batch ... 208.25 (63.49%) Average number of basis functions per batch ... 453.30 (64.39%) Average number of large shells per batch ... 137.45 (66.00%) Average number of large basis fcns per batch ... 302.30 (66.69%) Maximum spatial batch extension ... 10.09, 6.46, 16.75 au Average spatial batch extension ... 0.16, 0.16, 0.17 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) ... 80004 ( 0.0 sec) # of grid points (after weights+screening) ... 68877 ( 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 ... 68877 Total number of batches ... 1114 Average number of points per batch ... 61 Average number of grid points per atom ... 918 Average number of shells per batch ... 205.10 (62.53%) Average number of basis functions per batch ... 445.32 (63.26%) Average number of large shells per batch ... 135.01 (65.83%) Average number of large basis fcns per batch ... 296.73 (66.63%) Maximum spatial batch extension ... 12.86, 10.35, 16.96 au Average spatial batch extension ... 0.13, 0.14, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 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 = 1.697 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 H used is 2.4566 Bohr (= 1.3000 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.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2365 GEPOL Volume ... 4077.7319 GEPOL Surface-area ... 1716.0358 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)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2859.56667413 -2859.5666741311 0.000003 0.000003 0.000008 0.000000 *** Restarting incremental Fock matrix formation *** 1 -2859.56667413 -0.0000000003 0.000003 0.000012 0.000075 0.000000 2 -2859.56667408 0.0000000521 0.000003 0.000005 0.000016 0.000000 3 -2859.56667402 0.0000000608 0.000004 0.000013 0.000016 0.000000 4 -2859.56667411 -0.0000000958 0.000015 0.000012 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 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) ... 359342 ( 0.0 sec) # of grid points (after weights+screening) ... 299252 ( 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 ... 0.9 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 299252 Total number of batches ... 4712 Average number of points per batch ... 63 Average number of grid points per atom ... 3990 Average number of shells per batch ... 191.35 (58.34%) Average number of basis functions per batch ... 408.89 (58.08%) Average number of large shells per batch ... 122.10 (63.81%) Average number of large basis fcns per batch ... 267.56 (65.44%) Maximum spatial batch extension ... 12.59, 10.98, 11.73 au Average spatial batch extension ... 0.08, 0.09, 0.09 au Final grid set up in 2.3 sec Final integration ... done ( 1.9 sec) Change in XC energy ... 0.000286889 Integrated number of electrons ... 281.999347387 Previous integrated no of electrons ... 282.006682869 Old exchange energy = -30.526527303 Eh New exchange energy = -30.526555574 Eh Exchange energy change after final integration = -0.000028271 Eh Total energy after final integration = -2859.566415447 Eh Final COS-X integration done in = 18.970 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2859.56641545 Eh -77812.75809 eV Components: Nuclear Repulsion : 5081.21777792 Eh 138266.96509 eV Electronic Energy : -7940.78419337 Eh -216079.72318 eV One Electron Energy: -14014.29219380 Eh -381348.27797 eV Two Electron Energy: 6073.50800043 Eh 165268.55478 eV CPCM Dielectric : -0.06705022 Eh -1.82453 eV Virial components: Potential Energy : -5705.39796682 Eh -155251.77152 eV Kinetic Energy : 2845.83155137 Eh 77439.01344 eV Virial Ratio : 2.00482631 DFT components: N(Alpha) : 140.999673693451 electrons N(Beta) : 140.999673693451 electrons N(Total) : 281.999347386902 electrons E(X) : -229.051136985787 Eh E(C) : -11.595588269017 Eh E(XC) : -240.646725254804 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03665745 Charge-correction : 0.00303924 Eh 0.08270 eV Free-energy (cav+disp) : 0.00728487 Eh 0.19823 eV Corrected G(solv) : -2859.55609133 Eh -77812.47715 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8406e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7120e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 8.8895e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.5671e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (012_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (012_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (012_Freq_OH+.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.836679 -7533.1090 1 1.0000 -32.682199 -889.3278 2 1.0000 -28.380051 -772.2604 3 1.0000 -28.378763 -772.2254 4 1.0000 -28.369383 -771.9701 5 1.0000 -18.914700 -514.6951 6 1.0000 -14.248129 -387.7113 7 1.0000 -14.247839 -387.7034 8 1.0000 -14.245451 -387.6384 9 1.0000 -14.217148 -386.8683 10 1.0000 -14.216916 -386.8619 11 1.0000 -14.210910 -386.6985 12 1.0000 -10.121091 -275.4089 13 1.0000 -10.120496 -275.3927 14 1.0000 -10.118239 -275.3313 15 1.0000 -10.115707 -275.2624 16 1.0000 -10.115540 -275.2578 17 1.0000 -10.103355 -274.9263 18 1.0000 -10.083341 -274.3817 19 1.0000 -10.083270 -274.3797 20 1.0000 -10.082712 -274.3645 21 1.0000 -10.082637 -274.3625 22 1.0000 -10.082609 -274.3617 23 1.0000 -10.082006 -274.3453 24 1.0000 -10.052515 -273.5428 25 1.0000 -10.049163 -273.4516 26 1.0000 -10.049069 -273.4491 27 1.0000 -10.049015 -273.4476 28 1.0000 -10.048154 -273.4242 29 1.0000 -10.048040 -273.4211 30 1.0000 -10.043793 -273.3055 31 1.0000 -10.043362 -273.2938 32 1.0000 -10.042960 -273.2828 33 1.0000 -10.040461 -273.2148 34 1.0000 -10.040199 -273.2077 35 1.0000 -10.038628 -273.1650 36 1.0000 -10.038432 -273.1596 37 1.0000 -10.031500 -272.9710 38 1.0000 -10.031026 -272.9581 39 1.0000 -6.672834 -181.5770 40 1.0000 -3.675929 -100.0271 41 1.0000 -2.382346 -64.8269 42 1.0000 -2.381158 -64.7946 43 1.0000 -2.364384 -64.3382 44 1.0000 -1.024508 -27.8783 45 1.0000 -1.016065 -27.6485 46 1.0000 -1.013202 -27.5706 47 1.0000 -0.914132 -24.8748 48 1.0000 -0.910704 -24.7815 49 1.0000 -0.890988 -24.2450 50 1.0000 -0.889916 -24.2158 51 1.0000 -0.821321 -22.3493 52 1.0000 -0.796221 -21.6663 53 1.0000 -0.784695 -21.3526 54 1.0000 -0.783893 -21.3308 55 1.0000 -0.749918 -20.4063 56 1.0000 -0.737575 -20.0704 57 1.0000 -0.733646 -19.9635 58 1.0000 -0.715886 -19.4803 59 1.0000 -0.712786 -19.3959 60 1.0000 -0.683899 -18.6098 61 1.0000 -0.672552 -18.3011 62 1.0000 -0.671978 -18.2855 63 1.0000 -0.669002 -18.2045 64 1.0000 -0.665091 -18.0981 65 1.0000 -0.664470 -18.0812 66 1.0000 -0.645040 -17.5524 67 1.0000 -0.626384 -17.0448 68 1.0000 -0.625761 -17.0278 69 1.0000 -0.622350 -16.9350 70 1.0000 -0.596363 -16.2279 71 1.0000 -0.593225 -16.1425 72 1.0000 -0.576536 -15.6883 73 1.0000 -0.575092 -15.6491 74 1.0000 -0.558257 -15.1909 75 1.0000 -0.543078 -14.7779 76 1.0000 -0.538440 -14.6517 77 1.0000 -0.535884 -14.5822 78 1.0000 -0.510392 -13.8885 79 1.0000 -0.509296 -13.8586 80 1.0000 -0.496069 -13.4987 81 1.0000 -0.481812 -13.1108 82 1.0000 -0.474219 -12.9041 83 1.0000 -0.474060 -12.8998 84 1.0000 -0.462698 -12.5906 85 1.0000 -0.460096 -12.5199 86 1.0000 -0.455934 -12.4066 87 1.0000 -0.450202 -12.2506 88 1.0000 -0.443906 -12.0793 89 1.0000 -0.440823 -11.9954 90 1.0000 -0.439760 -11.9665 91 1.0000 -0.438037 -11.9196 92 1.0000 -0.433052 -11.7839 93 1.0000 -0.431585 -11.7440 94 1.0000 -0.429633 -11.6909 95 1.0000 -0.426880 -11.6160 96 1.0000 -0.424785 -11.5590 97 1.0000 -0.423461 -11.5230 98 1.0000 -0.422205 -11.4888 99 1.0000 -0.414108 -11.2685 100 1.0000 -0.403439 -10.9781 101 1.0000 -0.397872 -10.8266 102 1.0000 -0.397242 -10.8095 103 1.0000 -0.391033 -10.6405 104 1.0000 -0.383513 -10.4359 105 1.0000 -0.381946 -10.3933 106 1.0000 -0.378120 -10.2892 107 1.0000 -0.377612 -10.2753 108 1.0000 -0.373679 -10.1683 109 1.0000 -0.371175 -10.1002 110 1.0000 -0.369446 -10.0531 111 1.0000 -0.368881 -10.0378 112 1.0000 -0.368463 -10.0264 113 1.0000 -0.364753 -9.9254 114 1.0000 -0.363116 -9.8809 115 1.0000 -0.357946 -9.7402 116 1.0000 -0.355803 -9.6819 117 1.0000 -0.355646 -9.6776 118 1.0000 -0.355042 -9.6612 119 1.0000 -0.349683 -9.5154 120 1.0000 -0.344897 -9.3851 121 1.0000 -0.340466 -9.2645 122 1.0000 -0.339968 -9.2510 123 1.0000 -0.337832 -9.1929 124 1.0000 -0.332861 -9.0576 125 1.0000 -0.325558 -8.8589 126 1.0000 -0.323491 -8.8026 127 1.0000 -0.306184 -8.3317 128 1.0000 -0.305651 -8.3172 129 1.0000 -0.301858 -8.2140 130 1.0000 -0.298362 -8.1189 131 1.0000 -0.295342 -8.0367 132 1.0000 -0.282621 -7.6905 133 1.0000 -0.278007 -7.5650 134 1.0000 -0.259242 -7.0543 135 1.0000 -0.254916 -6.9366 136 1.0000 -0.250103 -6.8057 137 1.0000 -0.249906 -6.8003 138 1.0000 -0.230280 -6.2662 139 1.0000 -0.225019 -6.1231 140 1.0000 -0.217548 -5.9198 141 0.0000 -0.125562 -3.4167 142 0.0000 -0.080594 -2.1931 143 0.0000 -0.032422 -0.8823 144 0.0000 -0.027567 -0.7501 145 0.0000 -0.018090 -0.4923 146 0.0000 -0.012988 -0.3534 147 0.0000 0.004798 0.1306 148 0.0000 0.005490 0.1494 149 0.0000 0.012191 0.3317 150 0.0000 0.013784 0.3751 151 0.0000 0.027034 0.7356 152 0.0000 0.038613 1.0507 153 0.0000 0.046412 1.2629 154 0.0000 0.050219 1.3665 155 0.0000 0.057963 1.5772 156 0.0000 0.060984 1.6595 157 0.0000 0.068030 1.8512 158 0.0000 0.069403 1.8886 159 0.0000 0.074394 2.0244 160 0.0000 0.075143 2.0447 161 0.0000 0.079243 2.1563 162 0.0000 0.089517 2.4359 163 0.0000 0.090316 2.4576 164 0.0000 0.091835 2.4989 165 0.0000 0.094655 2.5757 166 0.0000 0.099978 2.7205 167 0.0000 0.102486 2.7888 168 0.0000 0.103884 2.8268 169 0.0000 0.106275 2.8919 170 0.0000 0.108629 2.9560 171 0.0000 0.112492 3.0611 172 0.0000 0.118502 3.2246 173 0.0000 0.121887 3.3167 174 0.0000 0.122632 3.3370 175 0.0000 0.128994 3.5101 176 0.0000 0.131632 3.5819 177 0.0000 0.135294 3.6816 178 0.0000 0.135917 3.6985 179 0.0000 0.136923 3.7259 180 0.0000 0.139791 3.8039 181 0.0000 0.141660 3.8548 182 0.0000 0.145777 3.9668 183 0.0000 0.147951 4.0260 184 0.0000 0.149069 4.0564 185 0.0000 0.153083 4.1656 186 0.0000 0.153605 4.1798 187 0.0000 0.156816 4.2672 188 0.0000 0.159645 4.3442 189 0.0000 0.161612 4.3977 190 0.0000 0.164483 4.4758 191 0.0000 0.166381 4.5275 192 0.0000 0.168230 4.5778 193 0.0000 0.173243 4.7142 194 0.0000 0.173964 4.7338 195 0.0000 0.175913 4.7868 196 0.0000 0.180337 4.9072 197 0.0000 0.186550 5.0763 198 0.0000 0.188300 5.1239 199 0.0000 0.190297 5.1782 200 0.0000 0.191430 5.2091 201 0.0000 0.198454 5.4002 202 0.0000 0.201606 5.4860 203 0.0000 0.209248 5.6939 204 0.0000 0.210214 5.7202 205 0.0000 0.214884 5.8473 206 0.0000 0.217547 5.9198 207 0.0000 0.224113 6.0984 208 0.0000 0.224765 6.1162 209 0.0000 0.228583 6.2201 210 0.0000 0.234501 6.3811 211 0.0000 0.242114 6.5882 212 0.0000 0.245160 6.6712 213 0.0000 0.248652 6.7662 214 0.0000 0.250948 6.8287 215 0.0000 0.265548 7.2259 216 0.0000 0.267705 7.2846 217 0.0000 0.272012 7.4018 218 0.0000 0.277157 7.5418 219 0.0000 0.282005 7.6738 220 0.0000 0.286316 7.7911 221 0.0000 0.293297 7.9810 222 0.0000 0.298751 8.1294 223 0.0000 0.302225 8.2240 224 0.0000 0.307436 8.3658 225 0.0000 0.312814 8.5121 226 0.0000 0.321680 8.7534 227 0.0000 0.333857 9.0847 228 0.0000 0.334831 9.1112 229 0.0000 0.344418 9.3721 230 0.0000 0.349876 9.5206 231 0.0000 0.354111 9.6359 232 0.0000 0.355858 9.6834 233 0.0000 0.361346 9.8327 234 0.0000 0.365393 9.9429 235 0.0000 0.368781 10.0350 236 0.0000 0.375375 10.2145 237 0.0000 0.377987 10.2856 238 0.0000 0.379238 10.3196 239 0.0000 0.380201 10.3458 240 0.0000 0.389325 10.5941 241 0.0000 0.391000 10.6396 242 0.0000 0.397222 10.8090 243 0.0000 0.401585 10.9277 244 0.0000 0.402156 10.9432 245 0.0000 0.408414 11.1135 246 0.0000 0.413669 11.2565 247 0.0000 0.419214 11.4074 248 0.0000 0.420914 11.4536 249 0.0000 0.428770 11.6674 250 0.0000 0.431654 11.7459 251 0.0000 0.432472 11.7682 252 0.0000 0.433350 11.7920 253 0.0000 0.437640 11.9088 254 0.0000 0.441619 12.0171 255 0.0000 0.451718 12.2919 256 0.0000 0.452851 12.3227 257 0.0000 0.455473 12.3940 258 0.0000 0.459252 12.4969 259 0.0000 0.460257 12.5242 260 0.0000 0.468574 12.7505 261 0.0000 0.474675 12.9166 262 0.0000 0.479265 13.0415 263 0.0000 0.483585 13.1590 264 0.0000 0.487400 13.2628 265 0.0000 0.494817 13.4647 266 0.0000 0.498395 13.5620 267 0.0000 0.501334 13.6420 268 0.0000 0.504399 13.7254 269 0.0000 0.507092 13.7987 270 0.0000 0.514347 13.9961 271 0.0000 0.520273 14.1573 272 0.0000 0.525654 14.3038 273 0.0000 0.531418 14.4606 274 0.0000 0.532364 14.4864 275 0.0000 0.532690 14.4952 276 0.0000 0.535413 14.5693 277 0.0000 0.543053 14.7772 278 0.0000 0.545304 14.8385 279 0.0000 0.549916 14.9640 280 0.0000 0.554835 15.0978 281 0.0000 0.555959 15.1284 282 0.0000 0.558756 15.2045 283 0.0000 0.569437 15.4952 284 0.0000 0.576445 15.6859 285 0.0000 0.581741 15.8300 286 0.0000 0.583708 15.8835 287 0.0000 0.586331 15.9549 288 0.0000 0.597397 16.2560 289 0.0000 0.601609 16.3706 290 0.0000 0.609009 16.5720 291 0.0000 0.617495 16.8029 292 0.0000 0.619855 16.8671 293 0.0000 0.627289 17.0694 294 0.0000 0.632034 17.1985 295 0.0000 0.635736 17.2993 296 0.0000 0.636574 17.3221 297 0.0000 0.641104 17.4453 298 0.0000 0.642550 17.4847 299 0.0000 0.645056 17.5529 300 0.0000 0.649242 17.6668 301 0.0000 0.651346 17.7240 302 0.0000 0.653362 17.7789 303 0.0000 0.656733 17.8706 304 0.0000 0.656967 17.8770 305 0.0000 0.660972 17.9860 306 0.0000 0.663470 18.0539 307 0.0000 0.664307 18.0767 308 0.0000 0.667075 18.1520 309 0.0000 0.669004 18.2045 310 0.0000 0.670835 18.2544 311 0.0000 0.673657 18.3311 312 0.0000 0.676973 18.4214 313 0.0000 0.679436 18.4884 314 0.0000 0.680296 18.5118 315 0.0000 0.681668 18.5491 316 0.0000 0.685114 18.6429 317 0.0000 0.686536 18.6816 318 0.0000 0.688512 18.7354 319 0.0000 0.692051 18.8317 320 0.0000 0.693731 18.8774 321 0.0000 0.695535 18.9265 322 0.0000 0.700863 19.0714 323 0.0000 0.702092 19.1049 324 0.0000 0.704809 19.1788 325 0.0000 0.706384 19.2217 326 0.0000 0.712439 19.3865 327 0.0000 0.713591 19.4178 328 0.0000 0.715787 19.4776 329 0.0000 0.717950 19.5364 330 0.0000 0.721357 19.6291 331 0.0000 0.723270 19.6812 332 0.0000 0.724503 19.7147 333 0.0000 0.726020 19.7560 334 0.0000 0.727809 19.8047 335 0.0000 0.729790 19.8586 336 0.0000 0.733686 19.9646 337 0.0000 0.740832 20.1591 338 0.0000 0.744284 20.2530 339 0.0000 0.748046 20.3554 340 0.0000 0.748664 20.3722 341 0.0000 0.753696 20.5091 342 0.0000 0.758565 20.6416 343 0.0000 0.760907 20.7053 344 0.0000 0.765707 20.8359 345 0.0000 0.767215 20.8770 346 0.0000 0.774900 21.0861 347 0.0000 0.779628 21.2148 348 0.0000 0.785298 21.3690 349 0.0000 0.796921 21.6853 350 0.0000 0.800607 21.7856 351 0.0000 0.804213 21.8838 352 0.0000 0.805469 21.9179 353 0.0000 0.811838 22.0912 354 0.0000 0.814616 22.1668 355 0.0000 0.825268 22.4567 356 0.0000 0.826586 22.4926 357 0.0000 0.828659 22.5489 358 0.0000 0.843113 22.9423 359 0.0000 0.849640 23.1199 360 0.0000 0.851120 23.1601 361 0.0000 0.853480 23.2244 362 0.0000 0.864145 23.5146 363 0.0000 0.867979 23.6189 364 0.0000 0.875850 23.8331 365 0.0000 0.879882 23.9428 366 0.0000 0.883621 24.0446 367 0.0000 0.888638 24.1811 368 0.0000 0.896321 24.3901 369 0.0000 0.903240 24.5784 370 0.0000 0.908768 24.7288 371 0.0000 0.911521 24.8038 372 0.0000 0.919049 25.0086 373 0.0000 0.924195 25.1486 374 0.0000 0.935069 25.4445 375 0.0000 0.946605 25.7584 376 0.0000 0.949695 25.8425 377 0.0000 0.955132 25.9905 378 0.0000 0.955666 26.0050 379 0.0000 0.957965 26.0676 380 0.0000 0.967493 26.3268 381 0.0000 0.982270 26.7289 382 0.0000 0.989164 26.9165 383 0.0000 0.993987 27.0478 384 0.0000 1.004382 27.3306 385 0.0000 1.007919 27.4269 386 0.0000 1.015502 27.6332 387 0.0000 1.021530 27.7972 388 0.0000 1.027271 27.9535 389 0.0000 1.032684 28.1008 390 0.0000 1.041273 28.3345 391 0.0000 1.051752 28.6196 392 0.0000 1.053358 28.6633 393 0.0000 1.058227 28.7958 394 0.0000 1.066517 29.0214 395 0.0000 1.074944 29.2507 396 0.0000 1.086905 29.5762 397 0.0000 1.090975 29.6869 398 0.0000 1.094230 29.7755 399 0.0000 1.104267 30.0486 400 0.0000 1.116073 30.3699 401 0.0000 1.122100 30.5339 402 0.0000 1.131043 30.7773 403 0.0000 1.135534 30.8994 404 0.0000 1.147842 31.2344 405 0.0000 1.156707 31.4756 406 0.0000 1.169474 31.8230 407 0.0000 1.179319 32.0909 408 0.0000 1.182988 32.1908 409 0.0000 1.188632 32.3443 410 0.0000 1.200734 32.6736 411 0.0000 1.210007 32.9260 412 0.0000 1.220176 33.2027 413 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0.663470 18.0539 307 0.0000 0.664307 18.0767 308 0.0000 0.667075 18.1520 309 0.0000 0.669004 18.2045 310 0.0000 0.670835 18.2544 311 0.0000 0.673657 18.3311 312 0.0000 0.676973 18.4214 313 0.0000 0.679436 18.4884 314 0.0000 0.680296 18.5118 315 0.0000 0.681668 18.5491 316 0.0000 0.685114 18.6429 317 0.0000 0.686536 18.6816 318 0.0000 0.688512 18.7354 319 0.0000 0.692051 18.8317 320 0.0000 0.693731 18.8774 321 0.0000 0.695535 18.9265 322 0.0000 0.700863 19.0714 323 0.0000 0.702092 19.1049 324 0.0000 0.704809 19.1788 325 0.0000 0.706384 19.2217 326 0.0000 0.712439 19.3865 327 0.0000 0.713591 19.4178 328 0.0000 0.715787 19.4776 329 0.0000 0.717950 19.5364 330 0.0000 0.721357 19.6291 331 0.0000 0.723270 19.6812 332 0.0000 0.724503 19.7147 333 0.0000 0.726020 19.7560 334 0.0000 0.727809 19.8047 335 0.0000 0.729790 19.8586 336 0.0000 0.733686 19.9646 337 0.0000 0.740832 20.1591 338 0.0000 0.744284 20.2530 339 0.0000 0.748046 20.3554 340 0.0000 0.748664 20.3722 341 0.0000 0.753696 20.5091 342 0.0000 0.758565 20.6416 343 0.0000 0.760907 20.7053 344 0.0000 0.765707 20.8359 345 0.0000 0.767215 20.8770 346 0.0000 0.774900 21.0861 347 0.0000 0.779628 21.2148 348 0.0000 0.785298 21.3690 349 0.0000 0.796921 21.6853 350 0.0000 0.800607 21.7856 351 0.0000 0.804213 21.8838 352 0.0000 0.805469 21.9179 353 0.0000 0.811838 22.0912 354 0.0000 0.814616 22.1668 355 0.0000 0.825268 22.4567 356 0.0000 0.826586 22.4926 357 0.0000 0.828659 22.5489 358 0.0000 0.843113 22.9423 359 0.0000 0.849640 23.1199 360 0.0000 0.851120 23.1601 361 0.0000 0.853480 23.2244 362 0.0000 0.864145 23.5146 363 0.0000 0.867979 23.6189 364 0.0000 0.875850 23.8331 365 0.0000 0.879882 23.9428 366 0.0000 0.883621 24.0446 367 0.0000 0.888638 24.1811 368 0.0000 0.896321 24.3901 369 0.0000 0.903240 24.5784 370 0.0000 0.908768 24.7288 371 0.0000 0.911521 24.8038 372 0.0000 0.919049 25.0086 373 0.0000 0.924195 25.1486 374 0.0000 0.935069 25.4445 375 0.0000 0.946605 25.7584 376 0.0000 0.949695 25.8425 377 0.0000 0.955132 25.9905 378 0.0000 0.955666 26.0050 379 0.0000 0.957965 26.0676 380 0.0000 0.967493 26.3268 381 0.0000 0.982270 26.7289 382 0.0000 0.989164 26.9165 383 0.0000 0.993987 27.0478 384 0.0000 1.004382 27.3306 385 0.0000 1.007919 27.4269 386 0.0000 1.015502 27.6332 387 0.0000 1.021530 27.7972 388 0.0000 1.027271 27.9535 389 0.0000 1.032684 28.1008 390 0.0000 1.041273 28.3345 391 0.0000 1.051752 28.6196 392 0.0000 1.053358 28.6633 393 0.0000 1.058227 28.7958 394 0.0000 1.066517 29.0214 395 0.0000 1.074944 29.2507 396 0.0000 1.086905 29.5762 397 0.0000 1.090975 29.6869 398 0.0000 1.094230 29.7755 399 0.0000 1.104267 30.0486 400 0.0000 1.116073 30.3699 401 0.0000 1.122100 30.5339 402 0.0000 1.131043 30.7773 403 0.0000 1.135534 30.8994 404 0.0000 1.147842 31.2344 405 0.0000 1.156707 31.4756 406 0.0000 1.169474 31.8230 407 0.0000 1.179319 32.0909 408 0.0000 1.182988 32.1908 409 0.0000 1.188632 32.3443 410 0.0000 1.200734 32.6736 411 0.0000 1.210007 32.9260 412 0.0000 1.220176 33.2027 413 0.0000 1.230674 33.4883 414 0.0000 1.233624 33.5686 415 0.0000 1.245519 33.8923 416 0.0000 1.249664 34.0051 417 0.0000 1.258718 34.2514 418 0.0000 1.261407 34.3246 419 0.0000 1.274821 34.6896 420 0.0000 1.286710 35.0131 421 0.0000 1.292979 35.1837 422 0.0000 1.293769 35.2052 423 0.0000 1.299226 35.3537 424 0.0000 1.304785 35.5050 425 0.0000 1.314301 35.7640 426 0.0000 1.333809 36.2948 427 0.0000 1.336218 36.3603 428 0.0000 1.344424 36.5836 429 0.0000 1.356284 36.9064 430 0.0000 1.365945 37.1692 431 0.0000 1.378786 37.5187 432 0.0000 1.391783 37.8724 433 0.0000 1.403045 38.1788 434 0.0000 1.403385 38.1881 435 0.0000 1.416746 38.5516 436 0.0000 1.439323 39.1660 437 0.0000 1.440522 39.1986 438 0.0000 1.445101 39.3232 439 0.0000 1.450202 39.4620 440 0.0000 1.464809 39.8595 441 0.0000 1.468863 39.9698 442 0.0000 1.476904 40.1886 443 0.0000 1.484121 40.3850 444 0.0000 1.494371 40.6639 445 0.0000 1.500360 40.8269 446 0.0000 1.509417 41.0733 447 0.0000 1.518765 41.3277 448 0.0000 1.522376 41.4259 449 0.0000 1.527387 41.5623 450 0.0000 1.542750 41.9804 451 0.0000 1.551788 42.2263 452 0.0000 1.559297 42.4306 453 0.0000 1.571107 42.7520 454 0.0000 1.576999 42.9123 455 0.0000 1.605936 43.6997 456 0.0000 1.611302 43.8457 457 0.0000 1.621194 44.1149 458 0.0000 1.632073 44.4110 459 0.0000 1.642181 44.6860 460 0.0000 1.646773 44.8110 461 0.0000 1.667940 45.3869 462 0.0000 1.677194 45.6388 463 0.0000 1.679819 45.7102 464 0.0000 1.694066 46.0979 465 0.0000 1.697748 46.1981 466 0.0000 1.709407 46.5153 467 0.0000 1.711113 46.5618 468 0.0000 1.716117 46.6979 469 0.0000 1.724271 46.9198 470 0.0000 1.730293 47.0837 471 0.0000 1.738226 47.2995 472 0.0000 1.749707 47.6120 473 0.0000 1.765093 48.0306 474 0.0000 1.768414 48.1210 475 0.0000 1.781157 48.4677 476 0.0000 1.798760 48.9468 477 0.0000 1.800924 49.0056 478 0.0000 1.804736 49.1094 479 0.0000 1.812008 49.3072 480 0.0000 1.821268 49.5592 481 0.0000 1.822772 49.6001 482 0.0000 1.826658 49.7059 483 0.0000 1.832861 49.8747 484 0.0000 1.838167 50.0191 485 0.0000 1.839502 50.0554 486 0.0000 1.844499 50.1914 487 0.0000 1.849262 50.3210 488 0.0000 1.853975 50.4492 489 0.0000 1.874094 50.9967 490 0.0000 1.882014 51.2122 491 0.0000 1.890932 51.4549 492 0.0000 1.897218 51.6259 493 0.0000 1.910221 51.9798 494 0.0000 1.914921 52.1077 495 0.0000 1.931016 52.5456 496 0.0000 1.945375 52.9363 497 0.0000 1.958726 53.2997 498 0.0000 1.969281 53.5869 499 0.0000 1.971208 53.6393 500 0.0000 1.972402 53.6718 501 0.0000 1.975460 53.7550 502 0.0000 1.987661 54.0870 503 0.0000 1.991469 54.1906 504 0.0000 1.992891 54.2293 505 0.0000 1.995312 54.2952 506 0.0000 2.008924 54.6656 507 0.0000 2.018038 54.9136 508 0.0000 2.025835 55.1258 509 0.0000 2.031546 55.2812 510 0.0000 2.039823 55.5064 511 0.0000 2.040914 55.5361 512 0.0000 2.048564 55.7443 513 0.0000 2.059901 56.0528 514 0.0000 2.064214 56.1701 515 0.0000 2.066454 56.2311 516 0.0000 2.070620 56.3444 517 0.0000 2.083888 56.7055 518 0.0000 2.088033 56.8183 519 0.0000 2.090685 56.8904 520 0.0000 2.092754 56.9467 521 0.0000 2.096314 57.0436 522 0.0000 2.101211 57.1768 523 0.0000 2.106311 57.3156 524 0.0000 2.109621 57.4057 525 0.0000 2.111413 57.4545 526 0.0000 2.116109 57.5823 527 0.0000 2.119264 57.6681 528 0.0000 2.126080 57.8536 529 0.0000 2.129608 57.9496 530 0.0000 2.143501 58.3276 531 0.0000 2.145505 58.3822 532 0.0000 2.148332 58.4591 533 0.0000 2.154636 58.6306 534 0.0000 2.157089 58.6974 535 0.0000 2.163472 58.8711 536 0.0000 2.174738 59.1776 537 0.0000 2.178699 59.2854 538 0.0000 2.179747 59.3139 539 0.0000 2.189304 59.5740 540 0.0000 2.198962 59.8368 541 0.0000 2.201299 59.9004 542 0.0000 2.205558 60.0163 543 0.0000 2.214226 60.2522 544 0.0000 2.216521 60.3146 545 0.0000 2.220225 60.4154 546 0.0000 2.225494 60.5588 547 0.0000 2.237030 60.8727 548 0.0000 2.250942 61.2512 549 0.0000 2.263752 61.5998 550 0.0000 2.265859 61.6572 551 0.0000 2.267238 61.6947 552 0.0000 2.274776 61.8998 553 0.0000 2.275898 61.9303 554 0.0000 2.292950 62.3943 555 0.0000 2.306822 62.7718 556 0.0000 2.317007 63.0490 557 0.0000 2.320421 63.1419 558 0.0000 2.327250 63.3277 559 0.0000 2.341396 63.7126 560 0.0000 2.350470 63.9595 561 0.0000 2.357783 64.1585 562 0.0000 2.368993 64.4636 563 0.0000 2.381384 64.8008 564 0.0000 2.385688 64.9179 565 0.0000 2.396043 65.1997 566 0.0000 2.400548 65.3222 567 0.0000 2.413760 65.6818 568 0.0000 2.419875 65.8481 569 0.0000 2.420621 65.8684 570 0.0000 2.427291 66.0499 571 0.0000 2.434633 66.2497 572 0.0000 2.447725 66.6060 573 0.0000 2.449688 66.6594 574 0.0000 2.458238 66.8921 575 0.0000 2.477509 67.4164 576 0.0000 2.527710 68.7825 577 0.0000 2.534697 68.9726 578 0.0000 2.555587 69.5411 579 0.0000 2.569777 69.9272 580 0.0000 2.581824 70.2550 581 0.0000 2.586342 70.3780 582 0.0000 2.593946 70.5849 583 0.0000 2.596208 70.6464 584 0.0000 2.604589 70.8745 585 0.0000 2.630915 71.5908 586 0.0000 2.637084 71.7587 587 0.0000 2.646265 72.0085 588 0.0000 2.650826 72.1327 589 0.0000 2.655909 72.2710 590 0.0000 2.677616 72.8616 591 0.0000 2.681499 72.9673 592 0.0000 2.692266 73.2603 593 0.0000 2.696688 73.3806 594 0.0000 2.698133 73.4199 595 0.0000 2.708119 73.6917 596 0.0000 2.713522 73.8387 597 0.0000 2.725606 74.1675 598 0.0000 2.735261 74.4302 599 0.0000 2.751066 74.8603 600 0.0000 2.753498 74.9265 601 0.0000 2.759077 75.0783 602 0.0000 2.770609 75.3921 603 0.0000 2.787408 75.8492 604 0.0000 2.797740 76.1304 605 0.0000 2.797902 76.1348 606 0.0000 2.811381 76.5016 607 0.0000 2.833031 77.0907 608 0.0000 2.845819 77.4387 609 0.0000 2.888933 78.6119 610 0.0000 2.912553 79.2546 611 0.0000 2.915802 79.3430 612 0.0000 2.949469 80.2591 613 0.0000 2.956257 80.4439 614 0.0000 2.965398 80.6926 615 0.0000 2.977647 81.0259 616 0.0000 2.991749 81.4096 617 0.0000 3.033602 82.5485 618 0.0000 3.068299 83.4927 619 0.0000 3.077772 83.7504 620 0.0000 3.086058 83.9759 621 0.0000 3.116857 84.8140 622 0.0000 3.150416 85.7272 623 0.0000 3.164240 86.1034 624 0.0000 3.185488 86.6815 625 0.0000 3.204688 87.2040 626 0.0000 3.219566 87.6089 627 0.0000 3.241895 88.2164 628 0.0000 3.267215 88.9054 629 0.0000 3.269160 88.9584 630 0.0000 3.289737 89.5183 631 0.0000 3.304221 89.9124 632 0.0000 3.339209 90.8645 633 0.0000 3.344537 91.0095 634 0.0000 3.352114 91.2157 635 0.0000 3.364012 91.5394 636 0.0000 3.374884 91.8353 637 0.0000 3.383055 92.0576 638 0.0000 3.409650 92.7813 639 0.0000 3.420371 93.0730 640 0.0000 3.476328 94.5957 641 0.0000 3.491205 95.0005 642 0.0000 3.507096 95.4329 643 0.0000 3.511216 95.5451 644 0.0000 3.547021 96.5194 645 0.0000 3.573097 97.2289 646 0.0000 3.582829 97.4937 647 0.0000 3.623349 98.5963 648 0.0000 3.659976 99.5930 649 0.0000 3.688442 100.3676 650 0.0000 3.703849 100.7868 651 0.0000 3.705153 100.8223 652 0.0000 3.779699 102.8508 653 0.0000 3.801597 103.4467 654 0.0000 3.815642 103.8289 655 0.0000 3.829449 104.2046 656 0.0000 3.888140 105.8017 657 0.0000 3.896179 106.0204 658 0.0000 3.941075 107.2421 659 0.0000 3.987040 108.4929 660 0.0000 4.020321 109.3985 661 0.0000 4.030503 109.6756 662 0.0000 4.046253 110.1041 663 0.0000 4.069044 110.7243 664 0.0000 4.123859 112.2159 665 0.0000 4.130785 112.4044 666 0.0000 4.135124 112.5224 667 0.0000 4.161064 113.2283 668 0.0000 4.264604 116.0458 669 0.0000 4.518794 122.9626 670 0.0000 4.580987 124.6550 671 0.0000 4.639530 126.2480 672 0.0000 5.115063 139.1879 673 0.0000 5.141261 139.9008 674 0.0000 5.249387 142.8431 675 0.0000 5.283278 143.7653 676 0.0000 5.388054 146.6164 677 0.0000 5.451980 148.3559 678 0.0000 6.156129 167.5168 679 0.0000 6.341004 172.5475 680 0.0000 6.478201 176.2808 681 0.0000 6.488375 176.5577 682 0.0000 6.801812 185.0867 683 0.0000 7.020041 191.0250 684 0.0000 9.903169 269.4789 685 0.0000 9.908316 269.6190 686 0.0000 9.911368 269.7020 687 0.0000 9.920055 269.9384 688 0.0000 9.929754 270.2024 689 0.0000 9.939251 270.4608 690 0.0000 9.948919 270.7239 691 0.0000 9.950778 270.7744 692 0.0000 10.070009 274.0189 693 0.0000 10.459630 284.6210 694 0.0000 10.547660 287.0164 695 0.0000 10.570141 287.6282 696 0.0000 10.589443 288.1534 697 0.0000 10.843409 295.0642 698 0.0000 10.850871 295.2672 699 0.0000 10.955562 298.1160 700 0.0000 22.257546 605.6586 701 0.0000 22.341431 607.9412 702 0.0000 22.391736 609.3101 703 0.0000 43.898272 1194.5327 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.169086 0.000000 1 O : -0.646758 0.000000 2 H : 0.325860 0.000000 3 C : 0.037846 0.000000 4 C : -0.193297 0.000000 5 C : -0.166118 0.000000 6 N : -0.066989 0.000000 7 C : -0.028855 0.000000 8 C : -0.045001 0.000000 9 N : -0.013818 0.000000 10 B : 0.157548 0.000000 11 N : -0.030186 0.000000 12 N : -0.057424 0.000000 13 C : -0.033967 0.000000 14 C : -0.051873 0.000000 15 N : -0.018569 0.000000 16 N : -0.070347 0.000000 17 C : -0.028455 0.000000 18 C : -0.045342 0.000000 19 C : -0.205197 0.000000 20 C : -0.268569 0.000000 21 C : -0.220250 0.000000 22 C : -0.271880 0.000000 23 C : -0.210054 0.000000 24 C : -0.261377 0.000000 25 C : -0.266989 0.000000 26 C : -0.258251 0.000000 27 C : -0.197206 0.000000 28 C : -0.296049 0.000000 29 C : -0.223083 0.000000 30 C : -0.268836 0.000000 31 H : 0.140616 0.000000 32 H : 0.137846 0.000000 33 H : 0.122206 0.000000 34 H : 0.126869 0.000000 35 H : 0.158614 0.000000 36 H : 0.163952 0.000000 37 H : 0.157661 0.000000 38 H : 0.139422 0.000000 39 H : 0.140378 0.000000 40 H : 0.142123 0.000000 41 H : 0.142198 0.000000 42 H : 0.178239 0.000000 43 H : 0.145064 0.000000 44 H : 0.136719 0.000000 45 H : 0.140789 0.000000 46 H : 0.152406 0.000000 47 H : 0.138691 0.000000 48 H : 0.180633 0.000000 49 H : 0.126552 0.000000 50 H : 0.160052 0.000000 51 H : 0.138580 0.000000 52 H : 0.147955 0.000000 53 H : 0.140275 0.000000 54 H : 0.147985 0.000000 55 H : 0.123281 0.000000 56 H : 0.171912 0.000000 57 C : 0.113382 0.000000 58 C : -0.184417 0.000000 59 C : -0.070793 0.000000 60 C : -0.103310 0.000000 61 C : -0.071456 0.000000 62 C : -0.186067 0.000000 63 H : 0.109591 0.000000 64 H : 0.091191 0.000000 65 H : 0.101005 0.000000 66 H : 0.090406 0.000000 67 H : 0.111165 0.000000 68 H : 0.131176 0.000000 69 H : 0.134515 0.000000 70 H : 0.133751 0.000000 71 H : 0.130312 0.000000 72 H : 0.130841 0.000000 73 H : 0.134036 0.000000 74 H : 0.158055 0.000000 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.768347 s : 6.768347 pz : 4.180013 p : 12.230657 px : 4.065061 py : 3.985583 dz2 : 1.810857 d : 7.825441 dxz : 1.327656 dyz : 1.309304 dx2y2 : 1.824875 dxy : 1.552749 f0 : 0.000924 f : 0.006428 f+1 : 0.001709 f-1 : 0.000528 f+2 : 0.001137 f-2 : 0.001047 f+3 : 0.000693 f-3 : 0.000390 g0 : 0.000003 g : 0.000041 g+1 : 0.000007 g-1 : 0.000004 g+2 : 0.000005 g-2 : 0.000004 g+3 : 0.000006 g-3 : 0.000003 g+4 : 0.000004 g-4 : 0.000005 1 O s : 3.813792 s : 3.813792 pz : 1.410212 p : 4.812984 px : 1.624625 py : 1.778147 dz2 : 0.001834 d : 0.018906 dxz : 0.009552 dyz : 0.001482 dx2y2 : 0.003292 dxy : 0.002746 f0 : 0.000136 f : 0.001076 f+1 : 0.000403 f-1 : 0.000093 f+2 : 0.000288 f-2 : 0.000055 f+3 : 0.000064 f-3 : 0.000037 2 H s : 0.625024 s : 0.625024 pz : 0.017885 p : 0.049116 px : 0.015791 py : 0.015439 3 C s : 3.239186 s : 3.239186 pz : 0.889117 p : 2.520087 px : 0.741746 py : 0.889224 dz2 : 0.041709 d : 0.187868 dxz : 0.056493 dyz : 0.032607 dx2y2 : 0.019841 dxy : 0.037218 f0 : 0.002944 f : 0.015012 f+1 : 0.001310 f-1 : 0.002828 f+2 : 0.002333 f-2 : 0.001547 f+3 : 0.000686 f-3 : 0.003364 4 C s : 3.336331 s : 3.336331 pz : 0.817031 p : 2.647435 px : 0.946935 py : 0.883469 dz2 : 0.037820 d : 0.193690 dxz : 0.031955 dyz : 0.055300 dx2y2 : 0.033007 dxy : 0.035609 f0 : 0.002720 f : 0.015841 f+1 : 0.001058 f-1 : 0.003191 f+2 : 0.002056 f-2 : 0.002581 f+3 : 0.001638 f-3 : 0.002597 5 C s : 3.326449 s : 3.326449 pz : 0.798031 p : 2.629925 px : 0.943813 py : 0.888081 dz2 : 0.038475 d : 0.193867 dxz : 0.033277 dyz : 0.053621 dx2y2 : 0.034008 dxy : 0.034486 f0 : 0.002559 f : 0.015876 f+1 : 0.001076 f-1 : 0.003440 f+2 : 0.001906 f-2 : 0.002625 f+3 : 0.001547 f-3 : 0.002723 6 N s : 3.347245 s : 3.347245 pz : 1.170237 p : 3.687156 px : 1.290577 py : 1.226342 dz2 : 0.006361 d : 0.032588 dxz : 0.005521 dyz : 0.007924 dx2y2 : 0.007576 dxy : 0.005205 7 C s : 3.227715 s : 3.227715 pz : 0.902887 p : 2.752796 px : 0.948625 py : 0.901284 dz2 : 0.010965 d : 0.048344 dxz : 0.010005 dyz : 0.010674 dx2y2 : 0.008314 dxy : 0.008386 8 C s : 3.239985 s : 3.239985 pz : 0.914393 p : 2.754264 px : 0.945805 py : 0.894066 dz2 : 0.009996 d : 0.050752 dxz : 0.009392 dyz : 0.009899 dx2y2 : 0.010422 dxy : 0.011043 9 N s : 3.351932 s : 3.351932 pz : 1.214944 p : 3.633078 px : 1.251883 py : 1.166252 dz2 : 0.008010 d : 0.028808 dxz : 0.005102 dyz : 0.005829 dx2y2 : 0.005259 dxy : 0.004609 10 B s : 2.662790 s : 2.662790 pz : 0.834563 p : 2.029423 px : 0.608291 py : 0.586570 dz2 : 0.024409 d : 0.150239 dxz : 0.021428 dyz : 0.038011 dx2y2 : 0.041121 dxy : 0.025269 11 N s : 3.356221 s : 3.356221 pz : 1.130095 p : 3.645000 px : 1.114521 py : 1.400384 dz2 : 0.007190 d : 0.028965 dxz : 0.010291 dyz : 0.005458 dx2y2 : 0.002858 dxy : 0.003168 12 N s : 3.341781 s : 3.341781 pz : 1.067533 p : 3.682478 px : 1.174075 py : 1.440871 dz2 : 0.009025 d : 0.033165 dxz : 0.008751 dyz : 0.005257 dx2y2 : 0.005010 dxy : 0.005121 13 C s : 3.243390 s : 3.243390 pz : 0.800108 p : 2.742764 px : 0.860271 py : 1.082385 dz2 : 0.014727 d : 0.047813 dxz : 0.011758 dyz : 0.010023 dx2y2 : 0.006843 dxy : 0.004461 14 C s : 3.265248 s : 3.265248 pz : 0.832150 p : 2.735847 px : 0.853499 py : 1.050198 dz2 : 0.013103 d : 0.050778 dxz : 0.016588 dyz : 0.005171 dx2y2 : 0.005733 dxy : 0.010182 15 N s : 3.354276 s : 3.354276 pz : 1.211206 p : 3.635500 px : 1.245481 py : 1.178812 dz2 : 0.008095 d : 0.028793 dxz : 0.005274 dyz : 0.005614 dx2y2 : 0.005302 dxy : 0.004508 16 N s : 3.348063 s : 3.348063 pz : 1.162847 p : 3.689707 px : 1.288708 py : 1.238152 dz2 : 0.006318 d : 0.032577 dxz : 0.005785 dyz : 0.008043 dx2y2 : 0.007448 dxy : 0.004984 17 C s : 3.229062 s : 3.229062 pz : 0.897421 p : 2.751103 px : 0.946116 py : 0.907566 dz2 : 0.010575 d : 0.048290 dxz : 0.010223 dyz : 0.011032 dx2y2 : 0.008001 dxy : 0.008457 18 C s : 3.243184 s : 3.243184 pz : 0.907727 p : 2.751387 px : 0.942971 py : 0.900689 dz2 : 0.010362 d : 0.050771 dxz : 0.009645 dyz : 0.009431 dx2y2 : 0.010556 dxy : 0.010778 19 C s : 3.168934 s : 3.168934 pz : 0.930928 p : 2.973440 px : 1.050352 py : 0.992160 dz2 : 0.012590 d : 0.062823 dxz : 0.012794 dyz : 0.015037 dx2y2 : 0.012016 dxy : 0.010386 20 C s : 3.116385 s : 3.116385 pz : 1.067561 p : 3.122827 px : 1.076462 py : 0.978804 dz2 : 0.004980 d : 0.029357 dxz : 0.006698 dyz : 0.005459 dx2y2 : 0.005983 dxy : 0.006237 21 C s : 3.084021 s : 3.084021 pz : 0.993617 p : 3.107264 px : 1.014783 py : 1.098864 dz2 : 0.005010 d : 0.028964 dxz : 0.005859 dyz : 0.006649 dx2y2 : 0.008396 dxy : 0.003049 22 C s : 3.136927 s : 3.136927 pz : 1.030835 p : 3.105498 px : 1.001047 py : 1.073616 dz2 : 0.003697 d : 0.029455 dxz : 0.008225 dyz : 0.005698 dx2y2 : 0.008539 dxy : 0.003297 23 C s : 3.168816 s : 3.168816 pz : 0.941406 p : 2.977794 px : 0.974750 py : 1.061637 dz2 : 0.010812 d : 0.063445 dxz : 0.018000 dyz : 0.009635 dx2y2 : 0.011741 dxy : 0.013257 24 C s : 3.126516 s : 3.126516 pz : 1.075693 p : 3.105837 px : 1.019745 py : 1.010399 dz2 : 0.006019 d : 0.029024 dxz : 0.009523 dyz : 0.001207 dx2y2 : 0.005718 dxy : 0.006556 25 C s : 3.141619 s : 3.141619 pz : 0.997413 p : 3.095652 px : 1.024225 py : 1.074014 dz2 : 0.006770 d : 0.029719 dxz : 0.007931 dyz : 0.003184 dx2y2 : 0.004002 dxy : 0.007833 26 C s : 3.115195 s : 3.115195 pz : 1.077278 p : 3.113985 px : 1.055810 py : 0.980897 dz2 : 0.006034 d : 0.029071 dxz : 0.008067 dyz : 0.002639 dx2y2 : 0.004382 dxy : 0.007949 27 C s : 3.163715 s : 3.163715 pz : 0.917443 p : 2.970647 px : 1.053004 py : 1.000200 dz2 : 0.013350 d : 0.062844 dxz : 0.012616 dyz : 0.014569 dx2y2 : 0.012181 dxy : 0.010128 28 C s : 3.148815 s : 3.148815 pz : 1.038536 p : 3.117748 px : 1.004932 py : 1.074280 dz2 : 0.004052 d : 0.029486 dxz : 0.008088 dyz : 0.005295 dx2y2 : 0.008757 dxy : 0.003295 29 C s : 3.085339 s : 3.085339 pz : 0.994085 p : 3.108755 px : 1.016281 py : 1.098388 dz2 : 0.005549 d : 0.028989 dxz : 0.005605 dyz : 0.006104 dx2y2 : 0.008961 dxy : 0.002770 30 C s : 3.118112 s : 3.118112 pz : 1.070646 p : 3.121384 px : 1.076462 py : 0.974276 dz2 : 0.005185 d : 0.029340 dxz : 0.006408 dyz : 0.005350 dx2y2 : 0.006225 dxy : 0.006171 31 H s : 0.859384 s : 0.859384 32 H s : 0.862154 s : 0.862154 33 H s : 0.877794 s : 0.877794 34 H s : 0.873131 s : 0.873131 35 H s : 0.841386 s : 0.841386 36 H s : 0.836048 s : 0.836048 37 H s : 0.842339 s : 0.842339 38 H s : 0.860578 s : 0.860578 39 H s : 0.859622 s : 0.859622 40 H s : 0.857877 s : 0.857877 41 H s : 0.857802 s : 0.857802 42 H s : 0.821761 s : 0.821761 43 H s : 0.854936 s : 0.854936 44 H s : 0.863281 s : 0.863281 45 H s : 0.859211 s : 0.859211 46 H s : 0.847594 s : 0.847594 47 H s : 0.861309 s : 0.861309 48 H s : 0.819367 s : 0.819367 49 H s : 0.873448 s : 0.873448 50 H s : 0.839948 s : 0.839948 51 H s : 0.861420 s : 0.861420 52 H s : 0.852045 s : 0.852045 53 H s : 0.859725 s : 0.859725 54 H s : 0.852015 s : 0.852015 55 H s : 0.876719 s : 0.876719 56 H s : 0.828088 s : 0.828088 57 C s : 3.049607 s : 3.049607 pz : 0.947197 p : 2.804432 px : 0.967721 py : 0.889513 dz2 : 0.006844 d : 0.032579 dxz : 0.003364 dyz : 0.010707 dx2y2 : 0.005425 dxy : 0.006238 58 C s : 3.253066 s : 3.253066 pz : 0.969312 p : 2.894980 px : 0.984639 py : 0.941029 dz2 : 0.009604 d : 0.036371 dxz : 0.005611 dyz : 0.012253 dx2y2 : 0.005736 dxy : 0.003167 59 C s : 3.204692 s : 3.204692 pz : 0.955228 p : 2.830261 px : 0.988716 py : 0.886317 dz2 : 0.008384 d : 0.035840 dxz : 0.005204 dyz : 0.013213 dx2y2 : 0.005468 dxy : 0.003571 60 C s : 3.218190 s : 3.218190 pz : 0.888990 p : 2.849085 px : 0.982388 py : 0.977707 dz2 : 0.011621 d : 0.036035 dxz : 0.002667 dyz : 0.009652 dx2y2 : 0.005522 dxy : 0.006573 61 C s : 3.204089 s : 3.204089 pz : 0.959853 p : 2.831524 px : 0.989130 py : 0.882541 dz2 : 0.008721 d : 0.035843 dxz : 0.005429 dyz : 0.012716 dx2y2 : 0.005646 dxy : 0.003331 62 C s : 3.255277 s : 3.255277 pz : 0.964610 p : 2.894400 px : 0.984542 py : 0.945249 dz2 : 0.009089 d : 0.036390 dxz : 0.005396 dyz : 0.012998 dx2y2 : 0.005486 dxy : 0.003421 63 H s : 0.890409 s : 0.890409 64 H s : 0.908809 s : 0.908809 65 H s : 0.898995 s : 0.898995 66 H s : 0.909594 s : 0.909594 67 H s : 0.888835 s : 0.888835 68 H s : 0.868824 s : 0.868824 69 H s : 0.865485 s : 0.865485 70 H s : 0.866249 s : 0.866249 71 H s : 0.869688 s : 0.869688 72 H s : 0.869159 s : 0.869159 73 H s : 0.865964 s : 0.865964 74 H s : 0.841945 s : 0.841945 SPIN 0 Cos : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 B s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 26 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 28 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 31 H s : 0.000000 s : 0.000000 32 H s : 0.000000 s : 0.000000 33 H s : 0.000000 s : 0.000000 34 H s : 0.000000 s : 0.000000 35 H s : 0.000000 s : 0.000000 36 H s : 0.000000 s : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 H s : 0.000000 s : 0.000000 42 H s : 0.000000 s : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 H s : 0.000000 s : 0.000000 46 H s : 0.000000 s : 0.000000 47 H s : 0.000000 s : 0.000000 48 H s : 0.000000 s : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 H s : 0.000000 s : 0.000000 57 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 58 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 63 H s : 0.000000 s : 0.000000 64 H s : 0.000000 s : 0.000000 65 H s : 0.000000 s : 0.000000 66 H s : 0.000000 s : 0.000000 67 H s : 0.000000 s : 0.000000 68 H s : 0.000000 s : 0.000000 69 H s : 0.000000 s : 0.000000 70 H s : 0.000000 s : 0.000000 71 H s : 0.000000 s : 0.000000 72 H s : 0.000000 s : 0.000000 73 H s : 0.000000 s : 0.000000 74 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.647814 0.000000 1 O : -0.267151 0.000000 2 H : 0.151707 0.000000 3 C : -0.808279 0.000000 4 C : -0.760511 0.000000 5 C : -0.760127 0.000000 6 N : 0.435727 0.000000 7 C : -0.067003 0.000000 8 C : -0.058357 0.000000 9 N : 0.460434 0.000000 10 B : -0.133535 0.000000 11 N : 0.456592 0.000000 12 N : 0.430458 0.000000 13 C : -0.073249 0.000000 14 C : -0.053293 0.000000 15 N : 0.459562 0.000000 16 N : 0.435750 0.000000 17 C : -0.067425 0.000000 18 C : -0.057631 0.000000 19 C : -0.002661 0.000000 20 C : -0.326167 0.000000 21 C : -0.325304 0.000000 22 C : -0.295072 0.000000 23 C : -0.009524 0.000000 24 C : -0.323826 0.000000 25 C : -0.273680 0.000000 26 C : -0.323860 0.000000 27 C : -0.002733 0.000000 28 C : -0.295958 0.000000 29 C : -0.325371 0.000000 30 C : -0.325898 0.000000 31 H : 0.140551 0.000000 32 H : 0.133853 0.000000 33 H : 0.128748 0.000000 34 H : 0.134468 0.000000 35 H : 0.142757 0.000000 36 H : 0.146920 0.000000 37 H : 0.166156 0.000000 38 H : 0.146781 0.000000 39 H : 0.133700 0.000000 40 H : 0.132524 0.000000 41 H : 0.140760 0.000000 42 H : 0.159160 0.000000 43 H : 0.153532 0.000000 44 H : 0.133177 0.000000 45 H : 0.139584 0.000000 46 H : 0.132993 0.000000 47 H : 0.147226 0.000000 48 H : 0.147209 0.000000 49 H : 0.134523 0.000000 50 H : 0.142666 0.000000 51 H : 0.134169 0.000000 52 H : 0.132143 0.000000 53 H : 0.140525 0.000000 54 H : 0.132136 0.000000 55 H : 0.129039 0.000000 56 H : 0.171148 0.000000 57 C : -0.069161 0.000000 58 C : -0.122221 0.000000 59 C : -0.133288 0.000000 60 C : -0.132030 0.000000 61 C : -0.133340 0.000000 62 C : -0.122094 0.000000 63 H : 0.135061 0.000000 64 H : 0.136208 0.000000 65 H : 0.137784 0.000000 66 H : 0.135969 0.000000 67 H : 0.135437 0.000000 68 H : 0.158776 0.000000 69 H : 0.157338 0.000000 70 H : 0.155598 0.000000 71 H : 0.156008 0.000000 72 H : 0.158647 0.000000 73 H : 0.157215 0.000000 74 H : 0.165844 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.282174 s : 6.282174 pz : 4.338801 p : 12.897227 px : 4.270778 py : 4.287647 dz2 : 1.880565 d : 8.451122 dxz : 1.530453 dyz : 1.485174 dx2y2 : 1.893021 dxy : 1.661909 f0 : 0.002157 f : 0.017203 f+1 : 0.005258 f-1 : 0.001158 f+2 : 0.003030 f-2 : 0.002807 f+3 : 0.001863 f-3 : 0.000930 g0 : 0.000007 g : 0.000088 g+1 : 0.000016 g-1 : 0.000008 g+2 : 0.000011 g-2 : 0.000010 g+3 : 0.000015 g-3 : 0.000007 g+4 : 0.000006 g-4 : 0.000008 1 O s : 3.483119 s : 3.483119 pz : 1.415660 p : 4.745626 px : 1.630024 py : 1.699942 dz2 : 0.006316 d : 0.036114 dxz : 0.018371 dyz : 0.004212 dx2y2 : 0.004439 dxy : 0.002776 f0 : 0.000259 f : 0.002292 f+1 : 0.000899 f-1 : 0.000174 f+2 : 0.000662 f-2 : 0.000169 f+3 : 0.000099 f-3 : 0.000031 2 H s : 0.676935 s : 0.676935 pz : 0.065351 p : 0.171359 px : 0.061834 py : 0.044173 3 C s : 2.949545 s : 2.949545 pz : 1.128937 p : 3.082944 px : 1.030751 py : 0.923256 dz2 : 0.160383 d : 0.661355 dxz : 0.171911 dyz : 0.094370 dx2y2 : 0.104677 dxy : 0.130014 f0 : 0.024988 f : 0.114434 f+1 : 0.021794 f-1 : 0.014924 f+2 : 0.016204 f-2 : 0.010531 f+3 : 0.011537 f-3 : 0.014457 4 C s : 2.933132 s : 2.933132 pz : 1.024177 p : 3.051819 px : 0.999556 py : 1.028086 dz2 : 0.163314 d : 0.660491 dxz : 0.117307 dyz : 0.155358 dx2y2 : 0.113473 dxy : 0.111039 f0 : 0.020723 f : 0.115069 f+1 : 0.015794 f-1 : 0.023628 f+2 : 0.013843 f-2 : 0.012892 f+3 : 0.013244 f-3 : 0.014946 5 C s : 2.932256 s : 2.932256 pz : 1.023044 p : 3.050187 px : 0.999772 py : 1.027372 dz2 : 0.163522 d : 0.662485 dxz : 0.123123 dyz : 0.155959 dx2y2 : 0.112541 dxy : 0.107340 f0 : 0.020238 f : 0.115199 f+1 : 0.016048 f-1 : 0.024511 f+2 : 0.013783 f-2 : 0.013507 f+3 : 0.012574 f-3 : 0.014538 6 N s : 2.933241 s : 2.933241 pz : 1.177073 p : 3.558019 px : 1.222350 py : 1.158596 dz2 : 0.012803 d : 0.073013 dxz : 0.012058 dyz : 0.020516 dx2y2 : 0.015220 dxy : 0.012416 7 C s : 2.882621 s : 2.882621 pz : 1.002677 p : 3.069468 px : 0.998795 py : 1.067996 dz2 : 0.027340 d : 0.114913 dxz : 0.024890 dyz : 0.028595 dx2y2 : 0.017182 dxy : 0.016905 8 C s : 2.876392 s : 2.876392 pz : 1.076479 p : 3.063392 px : 1.008531 py : 0.978381 dz2 : 0.022947 d : 0.118574 dxz : 0.018952 dyz : 0.026499 dx2y2 : 0.023545 dxy : 0.026630 9 N s : 2.922457 s : 2.922457 pz : 1.168999 p : 3.552377 px : 1.193752 py : 1.189626 dz2 : 0.016366 d : 0.064732 dxz : 0.010946 dyz : 0.015342 dx2y2 : 0.010855 dxy : 0.011224 10 B s : 2.604809 s : 2.604809 pz : 0.818445 p : 2.173363 px : 0.689439 py : 0.665479 dz2 : 0.067153 d : 0.355363 dxz : 0.047595 dyz : 0.080483 dx2y2 : 0.097863 dxy : 0.062270 11 N s : 2.923713 s : 2.923713 pz : 1.123883 p : 3.554260 px : 1.175878 py : 1.254499 dz2 : 0.017574 d : 0.065435 dxz : 0.025801 dyz : 0.011184 dx2y2 : 0.006124 dxy : 0.004752 12 N s : 2.932647 s : 2.932647 pz : 1.124517 p : 3.562097 px : 1.138711 py : 1.298869 dz2 : 0.021391 d : 0.074798 dxz : 0.025263 dyz : 0.009951 dx2y2 : 0.009159 dxy : 0.009033 13 C s : 2.883780 s : 2.883780 pz : 0.913588 p : 3.075574 px : 1.087542 py : 1.074444 dz2 : 0.038914 d : 0.113895 dxz : 0.032101 dyz : 0.020797 dx2y2 : 0.014954 dxy : 0.007129 14 C s : 2.878918 s : 2.878918 pz : 1.023165 p : 3.055848 px : 0.992607 py : 1.040076 dz2 : 0.028449 d : 0.118527 dxz : 0.044355 dyz : 0.007489 dx2y2 : 0.016091 dxy : 0.022144 15 N s : 2.922975 s : 2.922975 pz : 1.169443 p : 3.552809 px : 1.191463 py : 1.191903 dz2 : 0.016625 d : 0.064654 dxz : 0.011334 dyz : 0.014773 dx2y2 : 0.010780 dxy : 0.011142 16 N s : 2.933145 s : 2.933145 pz : 1.172707 p : 3.558163 px : 1.220644 py : 1.164811 dz2 : 0.013108 d : 0.072943 dxz : 0.012525 dyz : 0.020393 dx2y2 : 0.014971 dxy : 0.011946 17 C s : 2.882675 s : 2.882675 pz : 1.006322 p : 3.069945 px : 0.999008 py : 1.064615 dz2 : 0.026894 d : 0.114804 dxz : 0.025499 dyz : 0.029277 dx2y2 : 0.016163 dxy : 0.016972 18 C s : 2.876545 s : 2.876545 pz : 1.078692 p : 3.062469 px : 1.005430 py : 0.978346 dz2 : 0.024277 d : 0.118617 dxz : 0.019703 dyz : 0.025268 dx2y2 : 0.023393 dxy : 0.025976 19 C s : 2.841524 s : 2.841524 pz : 0.948553 p : 3.016907 px : 1.061033 py : 1.007321 dz2 : 0.028736 d : 0.144230 dxz : 0.031643 dyz : 0.032507 dx2y2 : 0.030373 dxy : 0.020971 20 C s : 2.961251 s : 2.961251 pz : 1.126838 p : 3.295390 px : 1.126156 py : 1.042396 dz2 : 0.011903 d : 0.069526 dxz : 0.015097 dyz : 0.012956 dx2y2 : 0.015688 dxy : 0.013881 21 C s : 2.957971 s : 2.957971 pz : 1.075304 p : 3.298061 px : 1.083650 py : 1.139107 dz2 : 0.011833 d : 0.069272 dxz : 0.015971 dyz : 0.015180 dx2y2 : 0.019425 dxy : 0.006863 22 C s : 2.949926 s : 2.949926 pz : 1.120950 p : 3.274841 px : 1.055904 py : 1.097988 dz2 : 0.008772 d : 0.070304 dxz : 0.019326 dyz : 0.013338 dx2y2 : 0.020718 dxy : 0.008151 23 C s : 2.839493 s : 2.839493 pz : 0.974994 p : 3.024068 px : 0.965864 py : 1.083211 dz2 : 0.027990 d : 0.145963 dxz : 0.042718 dyz : 0.017936 dx2y2 : 0.024120 dxy : 0.033199 24 C s : 2.960215 s : 2.960215 pz : 1.128617 p : 3.294285 px : 1.087357 py : 1.078311 dz2 : 0.014424 d : 0.069326 dxz : 0.021840 dyz : 0.002832 dx2y2 : 0.012814 dxy : 0.017416 25 C s : 2.941991 s : 2.941991 pz : 1.065186 p : 3.260840 px : 1.080209 py : 1.115445 dz2 : 0.016980 d : 0.070849 dxz : 0.019588 dyz : 0.007230 dx2y2 : 0.009294 dxy : 0.017758 26 C s : 2.959786 s : 2.959786 pz : 1.131708 p : 3.294737 px : 1.112807 py : 1.050222 dz2 : 0.014582 d : 0.069336 dxz : 0.018389 dyz : 0.005893 dx2y2 : 0.011028 dxy : 0.019443 27 C s : 2.841356 s : 2.841356 pz : 0.937083 p : 3.016966 px : 1.064013 py : 1.015870 dz2 : 0.030819 d : 0.144412 dxz : 0.031187 dyz : 0.031107 dx2y2 : 0.030991 dxy : 0.020308 28 C s : 2.949882 s : 2.949882 pz : 1.121911 p : 3.275727 px : 1.055630 py : 1.098186 dz2 : 0.009565 d : 0.070349 dxz : 0.018967 dyz : 0.012415 dx2y2 : 0.021333 dxy : 0.008068 29 C s : 2.958017 s : 2.958017 pz : 1.076412 p : 3.298050 px : 1.083810 py : 1.137828 dz2 : 0.013011 d : 0.069304 dxz : 0.015282 dyz : 0.014052 dx2y2 : 0.020646 dxy : 0.006313 30 C s : 2.961085 s : 2.961085 pz : 1.129516 p : 3.295257 px : 1.126203 py : 1.039537 dz2 : 0.012484 d : 0.069556 dxz : 0.014444 dyz : 0.012497 dx2y2 : 0.016439 dxy : 0.013692 31 H s : 0.859449 s : 0.859449 32 H s : 0.866147 s : 0.866147 33 H s : 0.871252 s : 0.871252 34 H s : 0.865532 s : 0.865532 35 H s : 0.857243 s : 0.857243 36 H s : 0.853080 s : 0.853080 37 H s : 0.833844 s : 0.833844 38 H s : 0.853219 s : 0.853219 39 H s : 0.866300 s : 0.866300 40 H s : 0.867476 s : 0.867476 41 H s : 0.859240 s : 0.859240 42 H s : 0.840840 s : 0.840840 43 H s : 0.846468 s : 0.846468 44 H s : 0.866823 s : 0.866823 45 H s : 0.860416 s : 0.860416 46 H s : 0.867007 s : 0.867007 47 H s : 0.852774 s : 0.852774 48 H s : 0.852791 s : 0.852791 49 H s : 0.865477 s : 0.865477 50 H s : 0.857334 s : 0.857334 51 H s : 0.865831 s : 0.865831 52 H s : 0.867857 s : 0.867857 53 H s : 0.859475 s : 0.859475 54 H s : 0.867864 s : 0.867864 55 H s : 0.870961 s : 0.870961 56 H s : 0.828852 s : 0.828852 57 C s : 2.871073 s : 2.871073 pz : 1.102475 p : 3.111459 px : 0.938858 py : 1.070126 dz2 : 0.018474 d : 0.086629 dxz : 0.006612 dyz : 0.031825 dx2y2 : 0.016554 dxy : 0.013163 58 C s : 2.896196 s : 2.896196 pz : 1.076323 p : 3.134008 px : 0.984106 py : 1.073580 dz2 : 0.027730 d : 0.092018 dxz : 0.011914 dyz : 0.033442 dx2y2 : 0.012818 dxy : 0.006115 59 C s : 2.901015 s : 2.901015 pz : 1.081866 p : 3.141112 px : 0.983411 py : 1.075835 dz2 : 0.024940 d : 0.091160 dxz : 0.011138 dyz : 0.035641 dx2y2 : 0.012586 dxy : 0.006855 60 C s : 2.902165 s : 2.902165 pz : 1.070389 p : 3.138790 px : 0.977809 py : 1.090592 dz2 : 0.027203 d : 0.091076 dxz : 0.004358 dyz : 0.028604 dx2y2 : 0.016607 dxy : 0.014305 61 C s : 2.900961 s : 2.900961 pz : 1.082646 p : 3.141211 px : 0.983576 py : 1.074989 dz2 : 0.025879 d : 0.091168 dxz : 0.011709 dyz : 0.034656 dx2y2 : 0.012643 dxy : 0.006280 62 C s : 2.896155 s : 2.896155 pz : 1.076053 p : 3.133930 px : 0.984126 py : 1.073751 dz2 : 0.026384 d : 0.092009 dxz : 0.011375 dyz : 0.034986 dx2y2 : 0.012560 dxy : 0.006704 63 H s : 0.864939 s : 0.864939 64 H s : 0.863792 s : 0.863792 65 H s : 0.862216 s : 0.862216 66 H s : 0.864031 s : 0.864031 67 H s : 0.864563 s : 0.864563 68 H s : 0.841224 s : 0.841224 69 H s : 0.842662 s : 0.842662 70 H s : 0.844402 s : 0.844402 71 H s : 0.843992 s : 0.843992 72 H s : 0.841353 s : 0.841353 73 H s : 0.842785 s : 0.842785 74 H s : 0.834156 s : 0.834156 SPIN 0 Cos : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 B s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 26 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 28 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 31 H s : 0.000000 s : 0.000000 32 H s : 0.000000 s : 0.000000 33 H s : 0.000000 s : 0.000000 34 H s : 0.000000 s : 0.000000 35 H s : 0.000000 s : 0.000000 36 H s : 0.000000 s : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 H s : 0.000000 s : 0.000000 42 H s : 0.000000 s : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 H s : 0.000000 s : 0.000000 46 H s : 0.000000 s : 0.000000 47 H s : 0.000000 s : 0.000000 48 H s : 0.000000 s : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 H s : 0.000000 s : 0.000000 57 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 58 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 63 H s : 0.000000 s : 0.000000 64 H s : 0.000000 s : 0.000000 65 H s : 0.000000 s : 0.000000 66 H s : 0.000000 s : 0.000000 67 H s : 0.000000 s : 0.000000 68 H s : 0.000000 s : 0.000000 69 H s : 0.000000 s : 0.000000 70 H s : 0.000000 s : 0.000000 71 H s : 0.000000 s : 0.000000 72 H s : 0.000000 s : 0.000000 73 H s : 0.000000 s : 0.000000 74 H s : 0.000000 s : 0.000000 ***************************** * 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 26.8309 27.0000 0.1691 4.1242 4.1242 -0.0000 1 O 8.6468 8.0000 -0.6468 2.0381 2.0381 -0.0000 2 H 0.6741 1.0000 0.3259 0.9146 0.9146 0.0000 3 C 5.9622 6.0000 0.0378 3.7673 3.7673 -0.0000 4 C 6.1933 6.0000 -0.1933 4.0598 4.0598 -0.0000 5 C 6.1661 6.0000 -0.1661 4.0571 4.0571 0.0000 6 N 7.0670 7.0000 -0.0670 3.3989 3.3989 -0.0000 7 C 6.0289 6.0000 -0.0289 3.7446 3.7446 -0.0000 8 C 6.0450 6.0000 -0.0450 3.7746 3.7746 0.0000 9 N 7.0138 7.0000 -0.0138 3.5132 3.5132 -0.0000 10 B 4.8425 5.0000 0.1575 3.7241 3.7241 0.0000 11 N 7.0302 7.0000 -0.0302 3.4953 3.4953 -0.0000 12 N 7.0574 7.0000 -0.0574 3.3793 3.3793 0.0000 13 C 6.0340 6.0000 -0.0340 3.7154 3.7154 0.0000 14 C 6.0519 6.0000 -0.0519 3.7776 3.7776 -0.0000 15 N 7.0186 7.0000 -0.0186 3.5091 3.5091 0.0000 16 N 7.0703 7.0000 -0.0703 3.3998 3.3998 -0.0000 17 C 6.0285 6.0000 -0.0285 3.7413 3.7413 -0.0000 18 C 6.0453 6.0000 -0.0453 3.7724 3.7724 -0.0000 19 C 6.2052 6.0000 -0.2052 4.3110 4.3110 0.0000 20 C 6.2686 6.0000 -0.2686 3.8898 3.8898 -0.0000 21 C 6.2202 6.0000 -0.2202 3.8306 3.8306 -0.0000 22 C 6.2719 6.0000 -0.2719 3.8774 3.8774 0.0000 23 C 6.2101 6.0000 -0.2101 4.2980 4.2980 -0.0000 24 C 6.2614 6.0000 -0.2614 3.8514 3.8514 -0.0000 25 C 6.2670 6.0000 -0.2670 3.8740 3.8740 0.0000 26 C 6.2583 6.0000 -0.2583 3.8381 3.8381 -0.0000 27 C 6.1972 6.0000 -0.1972 4.3052 4.3052 -0.0000 28 C 6.2960 6.0000 -0.2960 3.8651 3.8651 0.0000 29 C 6.2231 6.0000 -0.2231 3.8323 3.8323 0.0000 30 C 6.2688 6.0000 -0.2688 3.8895 3.8895 0.0000 31 H 0.8594 1.0000 0.1406 0.9581 0.9581 -0.0000 32 H 0.8622 1.0000 0.1378 0.9562 0.9562 -0.0000 33 H 0.8778 1.0000 0.1222 0.9618 0.9618 -0.0000 34 H 0.8731 1.0000 0.1269 0.9593 0.9593 0.0000 35 H 0.8414 1.0000 0.1586 0.9767 0.9767 -0.0000 36 H 0.8360 1.0000 0.1640 0.9417 0.9417 -0.0000 37 H 0.8423 1.0000 0.1577 0.9821 0.9821 -0.0000 38 H 0.8606 1.0000 0.1394 0.9552 0.9552 0.0000 39 H 0.8596 1.0000 0.1404 0.9584 0.9584 0.0000 40 H 0.8579 1.0000 0.1421 0.9581 0.9581 -0.0000 41 H 0.8578 1.0000 0.1422 0.9579 0.9579 -0.0000 42 H 0.8218 1.0000 0.1782 0.9515 0.9515 0.0000 43 H 0.8549 1.0000 0.1451 0.9563 0.9563 -0.0000 44 H 0.8633 1.0000 0.1367 0.9620 0.9620 -0.0000 45 H 0.8592 1.0000 0.1408 0.9584 0.9584 0.0000 46 H 0.8476 1.0000 0.1524 0.9652 0.9652 -0.0000 47 H 0.8613 1.0000 0.1387 0.9561 0.9561 -0.0000 48 H 0.8194 1.0000 0.1806 0.9442 0.9442 -0.0000 49 H 0.8734 1.0000 0.1266 0.9596 0.9596 0.0000 50 H 0.8399 1.0000 0.1601 0.9757 0.9757 -0.0000 51 H 0.8614 1.0000 0.1386 0.9566 0.9566 -0.0000 52 H 0.8520 1.0000 0.1480 0.9502 0.9502 -0.0000 53 H 0.8597 1.0000 0.1403 0.9584 0.9584 -0.0000 54 H 0.8520 1.0000 0.1480 0.9504 0.9504 -0.0000 55 H 0.8767 1.0000 0.1233 0.9618 0.9618 -0.0000 56 H 0.8281 1.0000 0.1719 0.9707 0.9707 -0.0000 57 C 5.8866 6.0000 0.1134 3.7006 3.7006 -0.0000 58 C 6.1844 6.0000 -0.1844 3.8623 3.8623 -0.0000 59 C 6.0708 6.0000 -0.0708 3.7941 3.7941 -0.0000 60 C 6.1033 6.0000 -0.1033 3.7974 3.7974 -0.0000 61 C 6.0715 6.0000 -0.0715 3.7943 3.7943 -0.0000 62 C 6.1861 6.0000 -0.1861 3.8631 3.8631 0.0000 63 H 0.8904 1.0000 0.1096 0.9520 0.9520 0.0000 64 H 0.9088 1.0000 0.0912 0.9505 0.9505 0.0000 65 H 0.8990 1.0000 0.1010 0.9477 0.9477 0.0000 66 H 0.9096 1.0000 0.0904 0.9508 0.9508 -0.0000 67 H 0.8888 1.0000 0.1112 0.9514 0.9514 0.0000 68 H 0.8688 1.0000 0.1312 0.9749 0.9749 -0.0000 69 H 0.8655 1.0000 0.1345 0.9732 0.9732 -0.0000 70 H 0.8662 1.0000 0.1338 0.9707 0.9707 -0.0000 71 H 0.8697 1.0000 0.1303 0.9653 0.9653 -0.0000 72 H 0.8692 1.0000 0.1308 0.9749 0.9749 -0.0000 73 H 0.8660 1.0000 0.1340 0.9730 0.9730 -0.0000 74 H 0.8419 1.0000 0.1581 0.9944 0.9944 0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 0.8688 B( 0-Co, 3-C ) : 0.7528 B( 0-Co, 4-C ) : 0.9081 B( 0-Co, 5-C ) : 0.9052 B( 0-Co, 25-C ) : 0.1624 B( 1-O , 2-H ) : 0.8644 B( 3-C , 11-N ) : 1.4763 B( 3-C , 12-N ) : 1.3284 B( 3-C , 13-C ) : 0.1014 B( 4-C , 6-N ) : 1.3589 B( 4-C , 7-C ) : 0.1003 B( 4-C , 9-N ) : 1.5098 B( 5-C , 15-N ) : 1.5065 B( 5-C , 16-N ) : 1.3633 B( 5-C , 17-C ) : 0.1012 B( 6-N , 7-C ) : 1.1155 B( 6-N , 19-C ) : 0.8612 B( 7-C , 8-C ) : 1.5061 B( 7-C , 68-H ) : 0.9569 B( 8-C , 9-N ) : 1.1382 B( 8-C , 69-H ) : 0.9556 B( 9-N , 10-B ) : 0.8201 B( 10-B , 11-N ) : 0.8263 B( 10-B , 15-N ) : 0.8150 B( 10-B , 57-C ) : 0.9824 B( 11-N , 14-C ) : 1.1501 B( 12-N , 13-C ) : 1.1087 B( 12-N , 23-C ) : 0.8761 B( 13-C , 14-C ) : 1.4915 B( 13-C , 70-H ) : 0.9646 B( 14-C , 71-H ) : 0.9687 B( 15-N , 18-C ) : 1.1395 B( 16-N , 17-C ) : 1.1147 B( 16-N , 27-C ) : 0.8617 B( 17-C , 18-C ) : 1.5041 B( 17-C , 72-H ) : 0.9576 B( 18-C , 73-H ) : 0.9573 B( 19-C , 20-C ) : 1.0976 B( 19-C , 21-C ) : 1.0865 B( 19-C , 22-C ) : 1.1088 B( 20-C , 31-H ) : 0.9329 B( 20-C , 32-H ) : 0.9352 B( 20-C , 54-H ) : 0.9253 B( 21-C , 33-H ) : 0.9326 B( 21-C , 34-H ) : 0.9387 B( 21-C , 35-H ) : 0.9166 B( 22-C , 36-H ) : 0.9040 B( 22-C , 37-H ) : 0.8943 B( 22-C , 38-H ) : 0.9070 B( 23-C , 24-C ) : 1.0755 B( 23-C , 25-C ) : 1.1157 B( 23-C , 26-C ) : 1.0745 B( 24-C , 39-H ) : 0.9373 B( 24-C , 40-H ) : 0.9327 B( 24-C , 41-H ) : 0.9383 B( 25-C , 42-H ) : 0.8797 B( 25-C , 43-H ) : 0.9035 B( 25-C , 56-H ) : 0.8732 B( 26-C , 44-H ) : 0.9322 B( 26-C , 45-H ) : 0.9385 B( 26-C , 46-H ) : 0.9273 B( 27-C , 28-C ) : 1.1068 B( 27-C , 29-C ) : 1.0876 B( 27-C , 30-C ) : 1.0967 B( 28-C , 47-H ) : 0.9074 B( 28-C , 48-H ) : 0.8938 B( 28-C , 74-H ) : 0.8889 B( 29-C , 49-H ) : 0.9385 B( 29-C , 50-H ) : 0.9164 B( 29-C , 55-H ) : 0.9329 B( 30-C , 51-H ) : 0.9354 B( 30-C , 52-H ) : 0.9254 B( 30-C , 53-H ) : 0.9331 B( 57-C , 58-C ) : 1.3406 B( 57-C , 62-C ) : 1.3396 B( 58-C , 59-C ) : 1.3813 B( 58-C , 63-H ) : 0.9416 B( 59-C , 60-C ) : 1.3670 B( 59-C , 64-H ) : 0.9672 B( 60-C , 61-C ) : 1.3678 B( 60-C , 65-H ) : 0.9654 B( 61-C , 62-C ) : 1.3802 B( 61-C , 66-H ) : 0.9675 B( 62-C , 67-H ) : 0.9408 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 32 sec Total time .... 92.019 sec Sum of individual times .... 89.319 sec ( 97.1%) Fock matrix formation .... 81.963 sec ( 89.1%) Split-RI-J .... 9.029 sec ( 11.0% of F) Chain of spheres X .... 60.930 sec ( 74.3% of F) XC integration .... 4.983 sec ( 6.1% of F) Basis function eval. .... 0.627 sec ( 12.6% of XC) Density eval. .... 1.359 sec ( 27.3% of XC) XC-Functional eval. .... 0.046 sec ( 0.9% of XC) XC-Potential eval. .... 1.287 sec ( 25.8% of XC) Diagonalization .... 0.326 sec ( 0.4%) Density matrix formation .... 0.144 sec ( 0.2%) Population analysis .... 0.400 sec ( 0.4%) Initial guess .... 0.486 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.334 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.566 sec ( 1.7%) Grid generation .... 4.434 sec ( 4.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2859.566415447278 ------------------------- -------------------- *************************************** * 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_OH+.gbw Electron density file ... 012_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.994818, 0.012572 -2.334132) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -14.07761 0.65454 -19.05292 Nuclear contribution : 16.21405 -0.72041 20.51278 ----------------------------------------- Total Dipole Moment : 2.13644 -0.06587 1.45986 ----------------------------------------- Magnitude (a.u.) : 2.58842 Magnitude (Debye) : 6.57923 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004109 0.003437 0.003051 Rotational constants in MHz : 123.174170 103.050092 91.452711 Dipole components along the rotational axes: x,y,z [a.u.] : 2.012206 -0.158264 -1.620458 x,y,z [Debye]: 5.114620 -0.402274 -4.118878 ************************************************************ * 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 ... 75 Basis set dimensions ... 704 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 ( 613.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.9 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.4 sec) IBatch 2 (of 4): done ( 24.0 sec) IBatch 3 (of 4): done ( 23.1 sec) IBatch 4 (of 4): done ( 23.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 12.1 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 4.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 3.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 243.2 sec) Exchange-correlation integral derivatives ... done ( 294.0 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 5): IBatch 2 (of 5): IBatch 3 (of 5): IBatch 4 (of 5): IBatch 5 (of 5): done ( 632.3 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 60.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 34.4 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.113753901119 CP-SCF ITERATION 2: 0.005613373213 CP-SCF ITERATION 3: 0.002843666098 CP-SCF ITERATION 4: 0.000504289338 CP-SCF ITERATION 5: 0.000078674736 CP-SCF ITERATION 6: 0.000007931679 CP-SCF ITERATION 7: 0.000002086930 CP-SCF ITERATION 8: 0.000000346471 CP-SCF ITERATION 9: 0.000000061942 CP-SCF ITERATION 10: 0.000000014323 CP-SCF ITERATION 11: 0.000000009818 IBatch 2 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.020679949778 CP-SCF ITERATION 2: 0.001103028242 CP-SCF ITERATION 3: 0.000172608949 CP-SCF ITERATION 4: 0.000015639760 CP-SCF ITERATION 5: 0.000003487586 CP-SCF ITERATION 6: 0.000000942806 CP-SCF ITERATION 7: 0.000000160962 CP-SCF ITERATION 8: 0.000000043095 CP-SCF ITERATION 9: 0.000000009194 IBatch 3 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010378765905 CP-SCF ITERATION 2: 0.000850561861 CP-SCF ITERATION 3: 0.000093465964 CP-SCF ITERATION 4: 0.000004871631 CP-SCF ITERATION 5: 0.000001111590 CP-SCF ITERATION 6: 0.000000165914 CP-SCF ITERATION 7: 0.000000045347 CP-SCF ITERATION 8: 0.000000009646 IBatch 4 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010489498671 CP-SCF ITERATION 2: 0.001286674770 CP-SCF ITERATION 3: 0.000340164674 CP-SCF ITERATION 4: 0.000035653548 CP-SCF ITERATION 5: 0.000008049940 CP-SCF ITERATION 6: 0.000000483987 CP-SCF ITERATION 7: 0.000000061843 CP-SCF ITERATION 8: 0.000000013572 CP-SCF ITERATION 9: 0.000000009400 IBatch 5 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001822206320 CP-SCF ITERATION 2: 0.000160612703 CP-SCF ITERATION 3: 0.000013751318 CP-SCF ITERATION 4: 0.000001015523 CP-SCF ITERATION 5: 0.000000250213 CP-SCF ITERATION 6: 0.000000020498 CP-SCF ITERATION 7: 0.000000004671 ... done ( 5822.1 sec) Forming perturbed density Hessian contributions ... done ( 9.0 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 ( 8.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.6 sec) 2nd integral derivative contribs (RI) ... done ( 783.6 sec) Exchange-correlation Hessian ... done ( 101.7 sec) Dipol derivatives ... done ( 31.2 sec) Total SCF Hessian time: 0 days 2 hours 28 min 51 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2929.3 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: -17.05 cm**-1 ***imaginary mode*** 7: 6.04 cm**-1 8: 24.70 cm**-1 9: 30.99 cm**-1 10: 45.30 cm**-1 11: 50.50 cm**-1 12: 60.95 cm**-1 13: 69.79 cm**-1 14: 71.78 cm**-1 15: 82.63 cm**-1 16: 84.88 cm**-1 17: 90.48 cm**-1 18: 111.08 cm**-1 19: 116.65 cm**-1 20: 159.41 cm**-1 21: 171.99 cm**-1 22: 181.90 cm**-1 23: 188.93 cm**-1 24: 195.96 cm**-1 25: 201.37 cm**-1 26: 206.03 cm**-1 27: 213.21 cm**-1 28: 226.21 cm**-1 29: 230.18 cm**-1 30: 235.20 cm**-1 31: 237.40 cm**-1 32: 248.23 cm**-1 33: 256.53 cm**-1 34: 263.47 cm**-1 35: 267.69 cm**-1 36: 276.81 cm**-1 37: 282.12 cm**-1 38: 286.98 cm**-1 39: 287.79 cm**-1 40: 295.90 cm**-1 41: 301.39 cm**-1 42: 312.25 cm**-1 43: 320.41 cm**-1 44: 323.94 cm**-1 45: 350.74 cm**-1 46: 356.93 cm**-1 47: 369.70 cm**-1 48: 370.62 cm**-1 49: 375.95 cm**-1 50: 381.36 cm**-1 51: 394.25 cm**-1 52: 403.81 cm**-1 53: 406.93 cm**-1 54: 415.66 cm**-1 55: 418.61 cm**-1 56: 421.95 cm**-1 57: 444.40 cm**-1 58: 465.61 cm**-1 59: 469.27 cm**-1 60: 471.50 cm**-1 61: 491.83 cm**-1 62: 509.82 cm**-1 63: 523.98 cm**-1 64: 535.88 cm**-1 65: 580.32 cm**-1 66: 603.74 cm**-1 67: 606.79 cm**-1 68: 613.93 cm**-1 69: 627.57 cm**-1 70: 652.98 cm**-1 71: 654.94 cm**-1 72: 661.65 cm**-1 73: 669.48 cm**-1 74: 687.55 cm**-1 75: 697.02 cm**-1 76: 710.01 cm**-1 77: 723.09 cm**-1 78: 741.94 cm**-1 79: 742.55 cm**-1 80: 758.70 cm**-1 81: 764.04 cm**-1 82: 803.10 cm**-1 83: 821.02 cm**-1 84: 827.05 cm**-1 85: 840.71 cm**-1 86: 843.67 cm**-1 87: 844.24 cm**-1 88: 853.52 cm**-1 89: 859.19 cm**-1 90: 861.59 cm**-1 91: 875.46 cm**-1 92: 906.61 cm**-1 93: 933.20 cm**-1 94: 936.50 cm**-1 95: 937.44 cm**-1 96: 940.58 cm**-1 97: 943.88 cm**-1 98: 944.33 cm**-1 99: 949.34 cm**-1 100: 957.41 cm**-1 101: 962.68 cm**-1 102: 964.31 cm**-1 103: 1001.68 cm**-1 104: 1007.27 cm**-1 105: 1007.80 cm**-1 106: 1011.32 cm**-1 107: 1021.46 cm**-1 108: 1024.12 cm**-1 109: 1032.74 cm**-1 110: 1037.64 cm**-1 111: 1039.08 cm**-1 112: 1041.33 cm**-1 113: 1043.59 cm**-1 114: 1045.06 cm**-1 115: 1047.68 cm**-1 116: 1051.88 cm**-1 117: 1055.37 cm**-1 118: 1069.30 cm**-1 119: 1099.95 cm**-1 120: 1122.86 cm**-1 121: 1127.25 cm**-1 122: 1135.36 cm**-1 123: 1148.64 cm**-1 124: 1168.16 cm**-1 125: 1174.53 cm**-1 126: 1175.38 cm**-1 127: 1193.76 cm**-1 128: 1214.77 cm**-1 129: 1215.45 cm**-1 130: 1223.92 cm**-1 131: 1236.68 cm**-1 132: 1248.54 cm**-1 133: 1250.54 cm**-1 134: 1254.71 cm**-1 135: 1256.65 cm**-1 136: 1262.63 cm**-1 137: 1263.51 cm**-1 138: 1315.40 cm**-1 139: 1320.11 cm**-1 140: 1324.54 cm**-1 141: 1332.52 cm**-1 142: 1360.93 cm**-1 143: 1362.03 cm**-1 144: 1365.39 cm**-1 145: 1370.31 cm**-1 146: 1371.09 cm**-1 147: 1374.42 cm**-1 148: 1375.90 cm**-1 149: 1378.12 cm**-1 150: 1386.78 cm**-1 151: 1388.32 cm**-1 152: 1393.78 cm**-1 153: 1394.05 cm**-1 154: 1395.42 cm**-1 155: 1400.66 cm**-1 156: 1401.71 cm**-1 157: 1423.39 cm**-1 158: 1426.06 cm**-1 159: 1427.44 cm**-1 160: 1430.39 cm**-1 161: 1433.77 cm**-1 162: 1438.31 cm**-1 163: 1438.89 cm**-1 164: 1439.51 cm**-1 165: 1447.05 cm**-1 166: 1449.32 cm**-1 167: 1450.53 cm**-1 168: 1450.97 cm**-1 169: 1451.61 cm**-1 170: 1453.21 cm**-1 171: 1454.89 cm**-1 172: 1457.95 cm**-1 173: 1462.01 cm**-1 174: 1463.07 cm**-1 175: 1465.22 cm**-1 176: 1473.29 cm**-1 177: 1476.27 cm**-1 178: 1480.59 cm**-1 179: 1482.42 cm**-1 180: 1525.70 cm**-1 181: 1604.77 cm**-1 182: 1614.58 cm**-1 183: 1617.98 cm**-1 184: 1638.64 cm**-1 185: 1670.36 cm**-1 186: 3030.41 cm**-1 187: 3030.90 cm**-1 188: 3031.69 cm**-1 189: 3034.61 cm**-1 190: 3035.52 cm**-1 191: 3035.90 cm**-1 192: 3040.18 cm**-1 193: 3041.61 cm**-1 194: 3045.21 cm**-1 195: 3124.62 cm**-1 196: 3127.62 cm**-1 197: 3127.66 cm**-1 198: 3130.87 cm**-1 199: 3131.90 cm**-1 200: 3132.87 cm**-1 201: 3134.60 cm**-1 202: 3135.72 cm**-1 203: 3136.36 cm**-1 204: 3136.37 cm**-1 205: 3138.40 cm**-1 206: 3139.47 cm**-1 207: 3140.01 cm**-1 208: 3143.63 cm**-1 209: 3147.44 cm**-1 210: 3148.47 cm**-1 211: 3149.69 cm**-1 212: 3152.95 cm**-1 213: 3171.40 cm**-1 214: 3178.93 cm**-1 215: 3188.21 cm**-1 216: 3193.65 cm**-1 217: 3200.16 cm**-1 218: 3277.45 cm**-1 219: 3295.43 cm**-1 220: 3296.61 cm**-1 221: 3297.84 cm**-1 222: 3313.69 cm**-1 223: 3314.57 cm**-1 224: 3788.47 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 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-0.014766 -0.000016 222 -0.000002 0.000020 -0.000681 223 0.000049 0.000091 -0.003929 224 0.000017 0.000046 -0.001968 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 6.04 4.005294 ( -0.081721 -1.999306 0.037327) 8: 24.70 22.104809 ( -0.269664 -4.693828 0.008073) 9: 30.99 2.440186 ( -0.476785 1.450413 -0.330400) 10: 45.30 21.887640 ( 0.049217 4.672957 -0.220655) 11: 50.50 0.373046 ( 0.009758 0.392510 -0.467853) 12: 60.95 0.416591 ( 0.155900 0.615592 0.115466) 13: 69.79 1.624481 ( 0.352063 -0.347703 -1.174579) 14: 71.78 19.122793 ( 0.384016 4.352501 -0.176241) 15: 82.63 10.613625 ( 0.507950 -3.217528 0.055907) 16: 84.88 0.763185 ( -0.687810 -0.165351 0.512603) 17: 90.48 3.692010 ( 0.606686 1.744806 -0.528767) 18: 111.08 3.557317 ( 1.257805 -0.899247 1.080092) 19: 116.65 0.455966 ( -0.001975 -0.668791 0.093167) 20: 159.41 12.837767 ( -0.083202 0.794515 -3.492791) 21: 171.99 55.007943 ( -0.044712 -7.416458 -0.045836) 22: 181.90 13.156934 ( 0.225844 3.619046 -0.091852) 23: 188.93 1.509473 ( 1.132775 0.392359 0.268975) 24: 195.96 5.675185 ( -0.179553 2.347687 -0.362370) 25: 201.37 0.308255 ( 0.319059 -0.133967 0.434176) 26: 206.03 1.461555 ( -0.403686 -0.042210 1.138776) 27: 213.21 1.287853 ( -0.841462 0.747259 0.146278) 28: 226.21 0.427714 ( 0.279901 0.195143 -0.557932) 29: 230.18 2.169363 ( 0.018171 1.472357 -0.034615) 30: 235.20 3.391034 ( -1.350994 1.181611 0.411878) 31: 237.40 8.278668 ( -0.520252 -2.808560 0.346407) 32: 248.23 2.847554 ( 1.386632 -0.519347 -0.809374) 33: 256.53 1.669875 ( -1.058726 -0.361304 0.646863) 34: 263.47 1.431149 ( -0.414607 -1.117484 -0.102378) 35: 267.69 2.843874 ( 0.240434 -1.666240 0.098541) 36: 276.81 0.629221 ( -0.504233 0.495013 0.360461) 37: 282.12 1.505249 ( -0.811480 0.919208 0.042506) 38: 286.98 0.812920 ( -0.628348 -0.642676 0.071182) 39: 287.79 7.600932 ( 0.004260 -2.752244 0.161453) 40: 295.90 92.331070 ( -0.249508 -9.597615 0.393186) 41: 301.39 2.425274 ( 0.402414 -0.828881 1.255505) 42: 312.25 15.784285 ( 0.176150 3.966790 -0.133556) 43: 320.41 3.652049 ( 0.518248 -1.736782 0.605852) 44: 323.94 20.990876 ( -0.192946 -4.577356 -0.038208) 45: 350.74 1.215457 ( -0.477354 -0.062779 -0.991791) 46: 356.93 1.610691 ( -0.381443 -1.193158 0.203880) 47: 369.70 0.146699 ( -0.348676 -0.014496 0.157842) 48: 370.62 0.230981 ( 0.397368 0.242073 -0.120335) 49: 375.95 0.663271 ( 0.737322 0.182175 -0.294004) 50: 381.36 7.806838 ( -2.756063 0.209847 -0.408560) 51: 394.25 9.791605 ( -0.111493 3.126783 -0.049038) 52: 403.81 1.533494 ( -0.326108 1.194562 0.012966) 53: 406.93 3.153977 ( 1.755312 0.228795 -0.143214) 54: 415.66 0.009165 ( 0.078045 0.011069 -0.054323) 55: 418.61 0.160795 ( -0.010564 0.024238 0.400120) 56: 421.95 0.429124 ( 0.062131 0.648338 -0.070149) 57: 444.40 5.364348 ( -2.211110 0.082040 0.684551) 58: 465.61 0.268526 ( -0.452507 0.251586 0.021622) 59: 469.27 4.285776 ( -1.812758 0.037888 0.999125) 60: 471.50 0.930641 ( 0.429048 0.850710 -0.151163) 61: 491.83 4.457062 ( -1.877485 0.008408 0.965424) 62: 509.82 11.406100 ( 2.359983 -0.148959 -2.411304) 63: 523.98 1.429853 ( -0.040608 1.189537 -0.114914) 64: 535.88 1.979769 ( 0.321149 -0.090125 -1.366935) 65: 580.32 168.367848 ( -6.416087 0.673916 11.258220) 66: 603.74 9.287708 ( -0.100079 -3.043674 0.117229) 67: 606.79 54.263028 ( 2.727439 -0.301753 -6.836158) 68: 613.93 5.698774 ( -0.233971 0.241971 2.363362) 69: 627.57 0.255237 ( -0.025906 -0.503131 0.037751) 70: 652.98 47.790639 ( 1.889339 -0.357698 -6.640263) 71: 654.94 0.948962 ( -0.569062 0.787864 0.066333) 72: 661.65 19.298781 ( -0.821442 -4.311257 0.192560) 73: 669.48 12.107461 ( 2.970590 -0.296237 1.787539) 74: 687.55 5.624376 ( -0.327903 2.347772 -0.069425) 75: 697.02 82.109252 ( 6.756147 0.193190 -6.035429) 76: 710.01 102.341747 ( 0.015136 -10.115854 -0.104912) 77: 723.09 137.016846 (-11.517220 -0.150417 2.085152) 78: 741.94 3.741732 ( 1.795237 0.121393 -0.710014) 79: 742.55 46.749989 ( 6.359235 0.033192 -2.511777) 80: 758.70 12.707724 ( -0.262033 3.555145 -0.002823) 81: 764.04 8.042059 ( -2.788876 -0.048997 -0.511692) 82: 803.10 98.060483 ( 7.756499 -0.148136 -6.154288) 83: 821.02 78.589647 ( 0.051873 8.855043 -0.418540) 84: 827.05 31.454956 ( -4.490216 0.547943 3.315520) 85: 840.71 7.095515 ( 2.499490 -0.065906 -0.918544) 86: 843.67 5.417772 ( -0.187020 -2.319308 -0.060067) 87: 844.24 4.898909 ( 0.363615 -2.180653 0.106978) 88: 853.52 3.012220 ( -0.198954 -1.722716 0.069919) 89: 859.19 0.735718 ( -0.848528 0.122013 -0.028812) 90: 861.59 0.617760 ( -0.189149 0.760792 -0.056371) 91: 875.46 2.041564 ( 0.034654 -1.425583 0.089863) 92: 906.61 96.931766 ( 2.942407 0.218480 9.392884) 93: 933.20 11.873809 ( 0.769013 3.345634 -0.298599) 94: 936.50 2.196064 ( 1.029917 -0.904214 -0.563677) 95: 937.44 5.890127 ( 0.369230 2.365708 -0.396510) 96: 940.58 5.102647 ( 1.696685 -0.928711 -1.166792) 97: 943.88 2.371482 ( -1.501590 -0.156524 0.303662) 98: 944.33 3.194338 ( -1.715476 0.344786 0.364147) 99: 949.34 0.905688 ( 0.441446 -0.016577 -0.842934) 100: 957.41 0.335246 ( -0.097997 0.570033 -0.026558) 101: 962.68 0.562764 ( 0.741333 -0.101964 0.052841) 102: 964.31 0.113480 ( -0.130131 0.308857 0.033956) 103: 1001.68 4.143400 ( 0.000220 -2.033207 0.097319) 104: 1007.27 1.743100 ( 0.684618 0.152252 1.118578) 105: 1007.80 1.509321 ( -0.217090 0.213803 -1.190160) 106: 1011.32 0.358656 ( 0.045465 -0.596925 -0.016413) 107: 1021.46 0.052878 ( 0.109470 0.179233 0.093650) 108: 1024.12 3.143900 ( -1.595599 0.137074 0.761035) 109: 1032.74 8.903762 ( -2.981043 0.127037 -0.031697) 110: 1037.64 4.269922 ( 0.805313 -1.895409 0.169763) 111: 1039.08 14.866294 ( 0.021976 -0.721638 3.787486) 112: 1041.33 18.848310 ( 2.885322 2.985643 1.268528) 113: 1043.59 13.428144 ( 3.502313 0.090108 -1.074165) 114: 1045.06 22.976097 ( 2.184762 -4.220205 0.626722) 115: 1047.68 33.830973 ( -5.765933 -0.724706 -0.244523) 116: 1051.88 40.122868 ( 5.353473 -0.705062 -3.311507) 117: 1055.37 93.827172 ( -0.142736 -9.674438 0.460488) 118: 1069.30 1.910033 ( 1.215145 -0.306575 -0.582639) 119: 1099.95 18.921437 ( -0.002028 4.347597 -0.140821) 120: 1122.86 17.518743 ( -4.120252 0.030520 0.735757) 121: 1127.25 51.846056 ( -0.147214 -7.198550 0.072538) 122: 1135.36 69.196240 ( -4.963251 0.220485 -6.671864) 123: 1148.64 1.496031 ( 0.056969 1.219725 0.071107) 124: 1168.16 58.886552 ( 7.563880 0.023956 1.293717) 125: 1174.53 104.572921 ( 0.144819 -10.225064 0.004126) 126: 1175.38 57.532622 ( -3.117956 -0.177791 6.912262) 127: 1193.76 1.140122 ( 1.046297 -0.212017 0.020840) 128: 1214.77 136.230900 ( 2.230970 11.387651 -1.255019) 129: 1215.45 71.934564 ( 6.473742 -4.626799 -2.935637) 130: 1223.92 232.275563 ( 7.940794 -0.570706 12.995909) 131: 1236.68 358.513696 ( 4.424246 0.487038 18.403873) 132: 1248.54 0.776248 ( 0.458665 0.426685 -0.619527) 133: 1250.54 14.695090 ( 1.694423 -0.612836 -3.383556) 134: 1254.71 15.205633 ( 0.926837 2.984594 -2.332125) 135: 1256.65 17.998151 ( 0.367049 3.583437 2.241072) 136: 1262.63 12.723859 ( 2.557183 2.305437 -0.932543) 137: 1263.51 14.625558 ( 3.237170 -1.826498 -0.900106) 138: 1315.40 0.534135 ( -0.100596 -0.721865 0.054098) 139: 1320.11 3.321741 ( -0.984441 -0.083176 1.531567) 140: 1324.54 5.412226 ( 0.065715 -2.322860 0.110590) 141: 1332.52 12.357532 ( 2.598186 -0.165682 2.362099) 142: 1360.93 24.876829 ( -0.023654 -4.975185 0.351855) 143: 1362.03 6.098960 ( -2.404047 0.292110 -0.483930) 144: 1365.39 66.030682 ( -5.086413 -0.472086 -6.319511) 145: 1370.31 0.502970 ( 0.376488 -0.525134 -0.292339) 146: 1371.09 84.355626 ( -4.883057 0.416085 7.767770) 147: 1374.42 1.188002 ( -0.218238 1.061980 -0.112122) 148: 1375.90 22.378429 ( -0.091967 4.714455 -0.379320) 149: 1378.12 7.789680 ( -2.784246 0.103658 -0.164034) 150: 1386.78 2.523148 ( 0.682624 -0.146922 1.426740) 151: 1388.32 22.515650 ( 0.021274 -4.743536 0.118577) 152: 1393.78 11.592233 ( 0.388670 -3.320569 0.644198) 153: 1394.05 23.408448 ( 2.903908 0.672998 3.810884) 154: 1395.42 8.977540 ( -2.520186 0.326206 -1.587386) 155: 1400.66 84.755848 ( -9.183120 0.226530 0.612236) 156: 1401.71 178.888334 ( 0.330701 13.363345 -0.447202) 157: 1423.39 121.028845 ( 3.278546 0.048210 10.501317) 158: 1426.06 3.020659 ( 0.321035 -0.182133 1.698359) 159: 1427.44 3.454544 ( 0.243682 0.320753 1.814464) 160: 1430.39 0.574522 ( -0.544511 0.388172 -0.356864) 161: 1433.77 0.376413 ( 0.101356 0.553921 -0.243539) 162: 1438.31 3.232934 ( 0.177314 -1.789245 -0.009824) 163: 1438.89 2.103952 ( 0.238808 1.425516 0.121766) 164: 1439.51 0.276045 ( -0.227501 0.442823 0.167919) 165: 1447.05 35.324425 ( 0.413809 -5.889057 0.687167) 166: 1449.32 26.057213 ( -1.803904 -4.766986 -0.281042) 167: 1450.53 11.121825 ( 3.173018 -0.587700 -0.841660) 168: 1450.97 28.228034 ( 1.435741 5.082456 0.579069) 169: 1451.61 30.563225 ( 5.077296 -1.937621 -1.014846) 170: 1453.21 14.997660 ( -0.489409 1.272855 -3.624635) 171: 1454.89 0.461811 ( -0.204315 0.232859 -0.604849) 172: 1457.95 31.090283 ( 4.715416 -1.202439 -2.721998) 173: 1462.01 27.072878 ( -0.528355 -5.176265 -0.001313) 174: 1463.07 49.453615 ( -6.734079 0.447809 -1.976175) 175: 1465.22 3.072297 ( -0.507242 1.650581 -0.300975) 176: 1473.29 25.280822 ( 1.412703 -1.943457 4.416794) 177: 1476.27 170.314810 ( -1.963279 -0.300928 -12.898441) 178: 1480.59 45.665886 ( 2.222654 -0.528569 6.359741) 179: 1482.42 16.049135 ( 1.484771 3.086002 2.078745) 180: 1525.70 1.299009 ( 0.145845 0.066631 1.128405) 181: 1604.77 33.274487 ( 2.852550 -0.327513 -5.003017) 182: 1614.58 3.291590 ( -0.032185 -1.813797 -0.026376) 183: 1617.98 19.052473 ( 2.503717 0.053941 3.575047) 184: 1638.64 0.114393 ( -0.002263 -0.337931 -0.013808) 185: 1670.36 3.283058 ( -0.344326 -0.044894 -1.778337) 186: 3030.41 24.075209 ( 3.200446 2.327885 -2.900570) 187: 3030.90 32.749385 ( -4.065196 1.969160 3.513685) 188: 3031.69 16.403627 ( -1.694040 -3.670055 0.254069) 189: 3034.61 35.419727 ( 5.314205 -2.679227 -0.026379) 190: 3035.52 14.769508 ( -0.594821 3.718923 -0.765055) 191: 3035.90 23.140603 ( -2.239880 -4.222995 -0.538382) 192: 3040.18 21.153840 ( 4.582796 0.365319 -0.135510) 193: 3041.61 1.091224 ( -0.870989 -0.530884 0.225309) 194: 3045.21 0.997517 ( 0.546141 0.614007 0.567664) 195: 3124.62 26.315983 ( -4.644867 -1.809485 -1.211179) 196: 3127.62 8.124003 ( -2.001998 -0.690272 -1.907755) 197: 3127.66 12.132212 ( 2.494101 -0.524939 2.374050) 198: 3130.87 13.091703 ( 2.968089 -2.057200 -0.223783) 199: 3131.90 4.610589 ( -1.355913 1.374369 0.939786) 200: 3132.87 9.213044 ( 2.145781 1.938918 -0.921555) 201: 3134.60 19.039655 ( 3.752769 0.922645 -2.026106) 202: 3135.72 9.517990 ( 2.100154 0.310243 -2.238547) 203: 3136.36 4.447049 ( 1.917107 0.870480 -0.118380) 204: 3136.37 24.495650 ( -4.902808 0.206656 0.644530) 205: 3138.40 27.205816 ( 0.610661 0.843406 5.110927) 206: 3139.47 10.454261 ( 0.259960 -2.074222 2.466634) 207: 3140.01 42.860232 ( 2.810564 0.498513 5.891727) 208: 3143.63 40.481301 ( -0.354292 6.324556 -0.596463) 209: 3147.44 3.750168 ( -0.181556 1.738383 0.833805) 210: 3148.47 9.788898 ( 0.583816 -3.040145 -0.453406) 211: 3149.69 0.394304 ( 0.624640 0.062436 -0.015192) 212: 3152.95 5.776510 ( 0.102814 2.362354 0.430373) 213: 3171.40 2.116061 ( 0.282871 0.165926 1.417220) 214: 3178.93 0.893604 ( -0.041458 -0.923356 -0.198239) 215: 3188.21 15.815934 ( 0.727056 -1.534647 3.596134) 216: 3193.65 34.409469 ( 0.234210 5.715991 1.296945) 217: 3200.16 9.517175 ( -0.404938 1.089168 -2.857781) 218: 3277.45 13.232200 ( -3.324120 0.115946 -1.472746) 219: 3295.43 17.671307 ( 0.052629 3.085701 -2.854292) 220: 3296.61 18.714585 ( -0.248803 3.344467 2.732622) 221: 3297.84 6.175144 ( 1.659576 -0.150247 -1.843468) 222: 3313.69 10.755120 ( 1.872856 2.543789 0.881286) 223: 3314.57 9.176601 ( -1.863468 1.974356 -1.343878) 224: 3788.47 151.769090 ( 0.752335 -0.460488 -12.287841) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 218 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 533.39 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (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. 6.04 E(vib) ... 0.58 freq. 24.70 E(vib) ... 0.56 freq. 30.99 E(vib) ... 0.55 freq. 45.30 E(vib) ... 0.53 freq. 50.50 E(vib) ... 0.52 freq. 60.95 E(vib) ... 0.51 freq. 69.79 E(vib) ... 0.50 freq. 71.78 E(vib) ... 0.50 freq. 82.63 E(vib) ... 0.48 freq. 84.88 E(vib) ... 0.48 freq. 90.48 E(vib) ... 0.47 freq. 111.08 E(vib) ... 0.45 freq. 116.65 E(vib) ... 0.44 freq. 159.41 E(vib) ... 0.39 freq. 171.99 E(vib) ... 0.38 freq. 181.90 E(vib) ... 0.37 freq. 188.93 E(vib) ... 0.36 freq. 195.96 E(vib) ... 0.36 freq. 201.37 E(vib) ... 0.35 freq. 206.03 E(vib) ... 0.35 freq. 213.21 E(vib) ... 0.34 freq. 226.21 E(vib) ... 0.33 freq. 230.18 E(vib) ... 0.32 freq. 235.20 E(vib) ... 0.32 freq. 237.40 E(vib) ... 0.32 freq. 248.23 E(vib) ... 0.31 freq. 256.53 E(vib) ... 0.30 freq. 263.47 E(vib) ... 0.29 freq. 267.69 E(vib) ... 0.29 freq. 276.81 E(vib) ... 0.28 freq. 282.12 E(vib) ... 0.28 freq. 286.98 E(vib) ... 0.27 freq. 287.79 E(vib) ... 0.27 freq. 295.90 E(vib) ... 0.27 freq. 301.39 E(vib) ... 0.26 freq. 312.25 E(vib) ... 0.25 freq. 320.41 E(vib) ... 0.25 freq. 323.94 E(vib) ... 0.25 freq. 350.74 E(vib) ... 0.23 freq. 356.93 E(vib) ... 0.22 freq. 369.70 E(vib) ... 0.21 freq. 370.62 E(vib) ... 0.21 freq. 375.95 E(vib) ... 0.21 freq. 381.36 E(vib) ... 0.21 freq. 394.25 E(vib) ... 0.20 freq. 403.81 E(vib) ... 0.19 freq. 406.93 E(vib) ... 0.19 freq. 415.66 E(vib) ... 0.18 freq. 418.61 E(vib) ... 0.18 freq. 421.95 E(vib) ... 0.18 freq. 444.40 E(vib) ... 0.17 freq. 465.61 E(vib) ... 0.16 freq. 469.27 E(vib) ... 0.16 freq. 471.50 E(vib) ... 0.15 freq. 491.83 E(vib) ... 0.14 freq. 509.82 E(vib) ... 0.14 freq. 523.98 E(vib) ... 0.13 freq. 535.88 E(vib) ... 0.12 freq. 580.32 E(vib) ... 0.11 freq. 603.74 E(vib) ... 0.10 freq. 606.79 E(vib) ... 0.10 freq. 613.93 E(vib) ... 0.10 freq. 627.57 E(vib) ... 0.09 freq. 652.98 E(vib) ... 0.08 freq. 654.94 E(vib) ... 0.08 freq. 661.65 E(vib) ... 0.08 freq. 669.48 E(vib) ... 0.08 freq. 687.55 E(vib) ... 0.07 freq. 697.02 E(vib) ... 0.07 freq. 710.01 E(vib) ... 0.07 freq. 723.09 E(vib) ... 0.07 freq. 741.94 E(vib) ... 0.06 freq. 742.55 E(vib) ... 0.06 freq. 758.70 E(vib) ... 0.06 freq. 764.04 E(vib) ... 0.06 freq. 803.10 E(vib) ... 0.05 freq. 821.02 E(vib) ... 0.05 freq. 827.05 E(vib) ... 0.04 freq. 840.71 E(vib) ... 0.04 freq. 843.67 E(vib) ... 0.04 freq. 844.24 E(vib) ... 0.04 freq. 853.52 E(vib) ... 0.04 freq. 859.19 E(vib) ... 0.04 freq. 861.59 E(vib) ... 0.04 freq. 875.46 E(vib) ... 0.04 freq. 906.61 E(vib) ... 0.03 freq. 933.20 E(vib) ... 0.03 freq. 936.50 E(vib) ... 0.03 freq. 937.44 E(vib) ... 0.03 freq. 940.58 E(vib) ... 0.03 freq. 943.88 E(vib) ... 0.03 freq. 944.33 E(vib) ... 0.03 freq. 949.34 E(vib) ... 0.03 freq. 957.41 E(vib) ... 0.03 freq. 962.68 E(vib) ... 0.03 freq. 964.31 E(vib) ... 0.03 freq. 1001.68 E(vib) ... 0.02 freq. 1007.27 E(vib) ... 0.02 freq. 1007.80 E(vib) ... 0.02 freq. 1011.32 E(vib) ... 0.02 freq. 1021.46 E(vib) ... 0.02 freq. 1024.12 E(vib) ... 0.02 freq. 1032.74 E(vib) ... 0.02 freq. 1037.64 E(vib) ... 0.02 freq. 1039.08 E(vib) ... 0.02 freq. 1041.33 E(vib) ... 0.02 freq. 1043.59 E(vib) ... 0.02 freq. 1045.06 E(vib) ... 0.02 freq. 1047.68 E(vib) ... 0.02 freq. 1051.88 E(vib) ... 0.02 freq. 1055.37 E(vib) ... 0.02 freq. 1069.30 E(vib) ... 0.02 freq. 1099.95 E(vib) ... 0.02 freq. 1122.86 E(vib) ... 0.01 freq. 1127.25 E(vib) ... 0.01 freq. 1135.36 E(vib) ... 0.01 freq. 1148.64 E(vib) ... 0.01 freq. 1168.16 E(vib) ... 0.01 freq. 1174.53 E(vib) ... 0.01 freq. 1175.38 E(vib) ... 0.01 freq. 1193.76 E(vib) ... 0.01 freq. 1214.77 E(vib) ... 0.01 freq. 1215.45 E(vib) ... 0.01 freq. 1223.92 E(vib) ... 0.01 freq. 1236.68 E(vib) ... 0.01 freq. 1248.54 E(vib) ... 0.01 freq. 1250.54 E(vib) ... 0.01 freq. 1254.71 E(vib) ... 0.01 freq. 1256.65 E(vib) ... 0.01 freq. 1262.63 E(vib) ... 0.01 freq. 1263.51 E(vib) ... 0.01 freq. 1315.40 E(vib) ... 0.01 freq. 1320.11 E(vib) ... 0.01 freq. 1324.54 E(vib) ... 0.01 freq. 1332.52 E(vib) ... 0.01 freq. 1360.93 E(vib) ... 0.01 freq. 1362.03 E(vib) ... 0.01 freq. 1365.39 E(vib) ... 0.01 freq. 1370.31 E(vib) ... 0.01 freq. 1371.09 E(vib) ... 0.01 freq. 1374.42 E(vib) ... 0.01 freq. 1375.90 E(vib) ... 0.01 freq. 1378.12 E(vib) ... 0.01 freq. 1386.78 E(vib) ... 0.00 freq. 1388.32 E(vib) ... 0.00 freq. 1393.78 E(vib) ... 0.00 freq. 1394.05 E(vib) ... 0.00 freq. 1395.42 E(vib) ... 0.00 freq. 1400.66 E(vib) ... 0.00 freq. 1401.71 E(vib) ... 0.00 freq. 1423.39 E(vib) ... 0.00 freq. 1426.06 E(vib) ... 0.00 freq. 1427.44 E(vib) ... 0.00 freq. 1430.39 E(vib) ... 0.00 freq. 1433.77 E(vib) ... 0.00 freq. 1438.31 E(vib) ... 0.00 freq. 1438.89 E(vib) ... 0.00 freq. 1439.51 E(vib) ... 0.00 freq. 1447.05 E(vib) ... 0.00 freq. 1449.32 E(vib) ... 0.00 freq. 1450.53 E(vib) ... 0.00 freq. 1450.97 E(vib) ... 0.00 freq. 1451.61 E(vib) ... 0.00 freq. 1453.21 E(vib) ... 0.00 freq. 1454.89 E(vib) ... 0.00 freq. 1457.95 E(vib) ... 0.00 freq. 1462.01 E(vib) ... 0.00 freq. 1463.07 E(vib) ... 0.00 freq. 1465.22 E(vib) ... 0.00 freq. 1473.29 E(vib) ... 0.00 freq. 1476.27 E(vib) ... 0.00 freq. 1480.59 E(vib) ... 0.00 freq. 1482.42 E(vib) ... 0.00 freq. 1525.70 E(vib) ... 0.00 freq. 1604.77 E(vib) ... 0.00 freq. 1614.58 E(vib) ... 0.00 freq. 1617.98 E(vib) ... 0.00 freq. 1638.64 E(vib) ... 0.00 freq. 1670.36 E(vib) ... 0.00 freq. 3030.41 E(vib) ... 0.00 freq. 3030.90 E(vib) ... 0.00 freq. 3031.69 E(vib) ... 0.00 freq. 3034.61 E(vib) ... 0.00 freq. 3035.52 E(vib) ... 0.00 freq. 3035.90 E(vib) ... 0.00 freq. 3040.18 E(vib) ... 0.00 freq. 3041.61 E(vib) ... 0.00 freq. 3045.21 E(vib) ... 0.00 freq. 3124.62 E(vib) ... 0.00 freq. 3127.62 E(vib) ... 0.00 freq. 3127.66 E(vib) ... 0.00 freq. 3130.87 E(vib) ... 0.00 freq. 3131.90 E(vib) ... 0.00 freq. 3132.87 E(vib) ... 0.00 freq. 3134.60 E(vib) ... 0.00 freq. 3135.72 E(vib) ... 0.00 freq. 3136.36 E(vib) ... 0.00 freq. 3136.37 E(vib) ... 0.00 freq. 3138.40 E(vib) ... 0.00 freq. 3139.47 E(vib) ... 0.00 freq. 3140.01 E(vib) ... 0.00 freq. 3143.63 E(vib) ... 0.00 freq. 3147.44 E(vib) ... 0.00 freq. 3148.47 E(vib) ... 0.00 freq. 3149.69 E(vib) ... 0.00 freq. 3152.95 E(vib) ... 0.00 freq. 3171.40 E(vib) ... 0.00 freq. 3178.93 E(vib) ... 0.00 freq. 3188.21 E(vib) ... 0.00 freq. 3193.65 E(vib) ... 0.00 freq. 3200.16 E(vib) ... 0.00 freq. 3277.45 E(vib) ... 0.00 freq. 3295.43 E(vib) ... 0.00 freq. 3296.61 E(vib) ... 0.00 freq. 3297.84 E(vib) ... 0.00 freq. 3313.69 E(vib) ... 0.00 freq. 3314.57 E(vib) ... 0.00 freq. 3788.47 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 ... -2859.56641545 Eh Zero point energy ... 0.63239505 Eh 396.83 kcal/mol Thermal vibrational correction ... 0.03301696 Eh 20.72 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 -2858.89817089 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03584951 Eh 22.50 kcal/mol Non-thermal (ZPE) correction 0.63239505 Eh 396.83 kcal/mol ----------------------------------------------------------------------- Total correction 0.66824456 Eh 419.33 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2858.89817089 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2858.89722668 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: 0.004109 0.003437 0.003051 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.05783480 Eh 36.29 kcal/mol Rotational entropy ... 0.01751753 Eh 10.99 kcal/mol Translational entropy ... 0.02124220 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09659453 Eh 60.61 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2858.89722668 Eh Total entropy correction ... -0.09659453 Eh -60.61 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2858.99382121 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.57259423 Eh 359.31 kcal/mol Timings for individual modules: Sum of individual times ... 9027.887 sec (= 150.465 min) GTO integral calculation ... 2.479 sec (= 0.041 min) 0.0 % SCF iterations ... 92.539 sec (= 1.542 min) 1.0 % Analytical frequency calculation... 8932.869 sec (= 148.881 min) 98.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 30 minutes 34 seconds 999 msec