***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.2 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 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, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, 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) Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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 Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = coo2.inp | 1> # carbene co II oxo quartet | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %basis | 9> NewGTO 27 "def2-TZVPP" end | 10> NewGTO 7 "def2-TZVPP" end | 11> NewGTO 8 "def2-TZVPP" end | 12> end | 13> | 14> %freq | 15> restart true | 16> end | 17> | 18> %scf | 19> SOSCFStart 0.00033 | 20> end | 21> | 22> %MaxCore 4000 | 23> | 24> * xyz -1 4 | 25> C -1.88108683062987 1.28792533705418 -0.46989784337246 newGTO "def2-TZVPP" end | 26> N -3.16176798673461 1.62814335936598 -0.77111354805318 | 27> C -3.94139365885176 0.49899885485641 -0.92144538431419 | 28> C -3.11728572489597 -0.56317323311526 -0.73393087169288 | 29> N -1.85577144314605 -0.07163154848079 -0.49430870735280 | 30> B -0.55356645772243 -0.83277010098921 -0.06874083803559 | 31> N 0.64598228936744 -0.26208531187447 -0.89767150363922 | 32> C 0.96557874193977 1.05706672094415 -0.90170961604314 newGTO "def2-TZVPP" end | 33> N 2.04141924291835 1.16809683844554 -1.71996770836076 | 34> C 2.39588925519939 -0.06819505200872 -2.22553233344149 | 35> C 1.51528074116704 -0.96038810741087 -1.70582685284743 | 36> N -0.35515940486934 -0.43279088192637 1.43320863211620 | 37> C -0.12766793047484 0.86652524879799 1.76303692890874 newGTO "def2-TZVPP" end | 38> N -0.10922377967232 0.89503820224847 3.12162243515385 | 39> C -0.38562668224186 -0.35572101413912 3.63617920236329 | 40> C -0.55218276273728 -1.17997641560178 2.57055873218096 | 41> Co -0.21563479085046 2.17021284172488 0.23852017414272 | 42> O -0.05735999175674 3.87292355070084 0.43399797702714 | 43> C -3.63863938495963 3.02538495015863 -0.85006256805477 | 44> C -5.06199061724148 3.05699618806608 -1.39012941699231 | 45> C -3.59518939693480 3.63094566158905 0.54962242433953 | 46> C -2.71410779355127 3.80100770946414 -1.78124082117925 | 47> C 2.71341619747658 2.45522718718310 -1.99322040423598 | 48> C 3.86453921182989 2.24479527350214 -2.96567188174296 | 49> C 1.69038579229298 3.41598861522269 -2.59024457920585 | 50> C 3.23655560172030 3.01208513435524 -0.67239684383857 | 51> C 0.15797697581052 2.11855881902027 3.90792901890805 | 52> C 1.49222067910627 2.69863735713768 3.45000300522749 | 53> C -0.95850741421893 3.12359349376460 3.64674757369145 | 54> C 0.22181043745007 1.77914190759738 5.39016459322977 | 55> H -5.38107344554752 4.10381256727174 -1.48449664229196 | 56> H -5.13213816777448 2.59520394557185 -2.38577639333334 | 57> H -4.22080119286612 3.05261176114843 1.24572470385397 | 58> H -3.96966751678626 4.66506428549050 0.52557743246639 | 59> H -2.55614583471084 3.64120220369784 0.91101224457890 | 60> H -2.70591701065926 3.35382240069640 -2.78626838858282 | 61> H -1.69207256437955 3.80272177126350 -1.37183472528228 | 62> H -3.06232898168327 4.84092267135412 -1.86833333918324 | 63> H 3.52165053248327 1.84133731123719 -3.92929398265119 | 64> H 4.63484932845210 1.57410042177044 -2.55705485482130 | 65> H 4.34188397430303 3.21396848599996 -3.16503322488197 | 66> H 1.26856235456744 3.00832981393430 -3.52105180027435 | 67> H 2.16680503035987 4.38024711355069 -2.82053972116608 | 68> H 3.93657424676044 2.30612146180550 -0.20064845136945 | 69> H 3.76521828240258 3.96141107877345 -0.84481070464888 | 70> H 2.38932194495563 3.19494036876107 0.00602577159208 | 71> H 1.72343793401006 3.60964264988915 4.02151934806756 | 72> H 2.30760684331068 1.97583923372877 3.60353033270151 | 73> H -0.80201100501917 4.02594484825989 4.25619510499268 | 74> H -0.95006934023534 3.41076688243624 2.58216593143212 | 75> H 1.00713523418667 1.04155553901379 5.61194630013125 | 76> H -0.73638163696131 1.39616018494034 5.76972530456796 | 77> H 0.45387478340647 2.69395073832241 5.95242818410678 | 78> H -5.77547909544990 2.55657573633209 -0.71921291328206 | 79> H -1.93849487606601 2.69702173793085 3.90951798797749 | 80> H 0.88062584899973 3.58559228208797 -1.86349434579316 | 81> C -0.59110836820860 -2.43297347564672 -0.34433307805887 | 82> C -1.23602647382948 -2.97011226962404 -1.47116343560164 | 83> C -1.16478533281533 -4.32289525766578 -1.79968840274090 | 84> C -0.42461390150022 -5.19744531165098 -1.00874557208618 | 85> C 0.25712068310501 -4.69282314740156 0.09497565071590 | 86> C 0.17756918619361 -3.33661633039616 0.40787164023511 | 87> H -1.79722905606288 -2.31019026616374 -2.13612706666045 | 88> H -1.68370255587871 -4.69422628026172 -2.68790435976110 | 89> H -0.36597940584687 -6.25998771989302 -1.26006890300203 | 90> H 0.86506218449582 -5.35763658069009 0.71513424756616 | 91> H 0.75636017353404 -2.97345522749130 1.25958408484854 | 92> H -4.99769435456958 0.52299233328674 -1.15764460151785 | 93> H -3.35377731738456 -1.62124626752893 -0.75075272741079 | 94> H 3.22582447036240 -0.22817140499931 -2.90297429957297 | 95> H 1.44880518203031 -2.03172335917868 -1.86058036983444 | 96> H -0.44279245112374 -0.57510735775149 4.69553977505426 | 97> H -0.80871622610760 -2.23297408000659 2.55658016539718 | 98> H 1.43094177875844 2.95882792214205 2.38322911863709 | 99> * |100> |101> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.881087 1.287925 -0.469898 N -3.161768 1.628143 -0.771114 C -3.941394 0.498999 -0.921445 C -3.117286 -0.563173 -0.733931 N -1.855771 -0.071632 -0.494309 B -0.553566 -0.832770 -0.068741 N 0.645982 -0.262085 -0.897672 C 0.965579 1.057067 -0.901710 N 2.041419 1.168097 -1.719968 C 2.395889 -0.068195 -2.225532 C 1.515281 -0.960388 -1.705827 N -0.355159 -0.432791 1.433209 C -0.127668 0.866525 1.763037 N -0.109224 0.895038 3.121622 C -0.385627 -0.355721 3.636179 C -0.552183 -1.179976 2.570559 Co -0.215635 2.170213 0.238520 O -0.057360 3.872924 0.433998 C -3.638639 3.025385 -0.850063 C -5.061991 3.056996 -1.390129 C -3.595189 3.630946 0.549622 C -2.714108 3.801008 -1.781241 C 2.713416 2.455227 -1.993220 C 3.864539 2.244795 -2.965672 C 1.690386 3.415989 -2.590245 C 3.236556 3.012085 -0.672397 C 0.157977 2.118559 3.907929 C 1.492221 2.698637 3.450003 C -0.958507 3.123593 3.646748 C 0.221810 1.779142 5.390165 H -5.381073 4.103813 -1.484497 H -5.132138 2.595204 -2.385776 H -4.220801 3.052612 1.245725 H -3.969668 4.665064 0.525577 H -2.556146 3.641202 0.911012 H -2.705917 3.353822 -2.786268 H -1.692073 3.802722 -1.371835 H -3.062329 4.840923 -1.868333 H 3.521651 1.841337 -3.929294 H 4.634849 1.574100 -2.557055 H 4.341884 3.213968 -3.165033 H 1.268562 3.008330 -3.521052 H 2.166805 4.380247 -2.820540 H 3.936574 2.306121 -0.200648 H 3.765218 3.961411 -0.844811 H 2.389322 3.194940 0.006026 H 1.723438 3.609643 4.021519 H 2.307607 1.975839 3.603530 H -0.802011 4.025945 4.256195 H -0.950069 3.410767 2.582166 H 1.007135 1.041556 5.611946 H -0.736382 1.396160 5.769725 H 0.453875 2.693951 5.952428 H -5.775479 2.556576 -0.719213 H -1.938495 2.697022 3.909518 H 0.880626 3.585592 -1.863494 C -0.591108 -2.432973 -0.344333 C -1.236026 -2.970112 -1.471163 C -1.164785 -4.322895 -1.799688 C -0.424614 -5.197445 -1.008746 C 0.257121 -4.692823 0.094976 C 0.177569 -3.336616 0.407872 H -1.797229 -2.310190 -2.136127 H -1.683703 -4.694226 -2.687904 H -0.365979 -6.259988 -1.260069 H 0.865062 -5.357637 0.715134 H 0.756360 -2.973455 1.259584 H -4.997694 0.522992 -1.157645 H -3.353777 -1.621246 -0.750753 H 3.225824 -0.228171 -2.902974 H 1.448805 -2.031723 -1.860580 H -0.442792 -0.575107 4.695540 H -0.808716 -2.232974 2.556580 H 1.430942 2.958828 2.383229 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.554738944016365 2.433826167970621 -0.887978234894173 1 N 7.0000 0 14.007 -5.974875593927973 3.076745055964233 -1.457193423976835 2 C 6.0000 0 12.011 -7.448154601203673 0.942971176818935 -1.741279423719636 3 C 6.0000 0 12.011 -5.890816301235567 -1.064243176542832 -1.386928348729640 4 N 7.0000 0 14.007 -3.506899794697847 -0.135364009177396 -0.934108082509418 5 B 5.0000 0 10.810 -1.046089002020290 -1.573707423387550 -0.129901358103502 6 N 7.0000 0 14.007 1.220729614267932 -0.495269463166088 -1.696353300103420 7 C 6.0000 0 12.011 1.824679383002388 1.997566607866603 -1.703984226644819 8 N 7.0000 0 14.007 3.857723293632542 2.207383122561327 -3.250267927989974 9 C 6.0000 0 12.011 4.527574539531410 -0.128869971984997 -4.205646612391129 10 C 6.0000 0 12.011 2.863465616810919 -1.814870505281491 -3.223545583770430 11 N 7.0000 0 14.007 -0.671154009089510 -0.817856240099088 2.708371807471512 12 C 6.0000 0 12.011 -0.241257424681947 1.637495408356176 3.331656959627110 13 N 7.0000 0 14.007 -0.206403030892440 1.691377081646829 5.899011495945128 14 C 6.0000 0 12.011 -0.728728819369789 -0.672215296803666 6.871382866326840 15 C 6.0000 0 12.011 -1.043474197445476 -2.229832269973408 4.857652014981840 16 Co 27.0000 0 58.930 -0.407490699652757 4.101107923179010 0.450737806544946 17 O 8.0000 0 15.999 -0.108394675464219 7.318764848438465 0.820137319257141 18 C 6.0000 0 12.011 -6.876031937673362 5.717149005486807 -1.606385450321311 19 C 6.0000 0 12.011 -9.565775959065393 5.776885587886117 -2.626963888823081 20 C 6.0000 0 12.011 -6.793923359784276 6.861492907552816 1.038635859063566 21 C 6.0000 0 12.011 -5.128920427753179 7.182863603810541 -3.366057330589780 22 C 6.0000 0 12.011 5.127613500576721 4.639706980333869 -3.766640688549813 23 C 6.0000 0 12.011 7.302920744158379 4.242048293639898 -5.604307659565087 24 C 6.0000 0 12.011 3.194366208105225 6.455282959363784 -4.894852874573151 25 C 6.0000 0 12.011 6.116203704460073 5.692015995986802 -1.270645888167913 26 C 6.0000 0 12.011 0.298533219746985 4.003495966551948 7.384915596539780 27 C 6.0000 0 12.011 2.819888414884836 5.099685539759252 6.519560841085244 28 C 6.0000 0 12.011 -1.811316510206795 5.902736256913353 6.891354193818648 29 C 6.0000 0 12.011 0.419160980425902 3.362090958741278 10.185934897963309 30 H 1.0000 0 1.008 -10.168755118600824 7.755081857087872 -2.805292100657465 31 H 1.0000 0 1.008 -9.698335618538165 4.904224718802670 -4.508464000174400 32 H 1.0000 0 1.008 -7.976158320245101 5.768600221757565 2.354078528544159 33 H 1.0000 0 1.008 -7.501584449449274 8.815693896714068 0.993197409530969 34 H 1.0000 0 1.008 -4.830415585967026 6.880874963219461 1.721563646903006 35 H 1.0000 0 1.008 -5.113442091264874 6.337805839126499 -5.265284190023608 36 H 1.0000 0 1.008 -3.197553745399185 7.186102711187949 -2.592391931786605 37 H 1.0000 0 1.008 -5.786963107351330 9.148018084349760 -3.530638337930927 38 H 1.0000 0 1.008 6.654955045771327 3.479623238409208 -7.425289526875472 39 H 1.0000 0 1.008 8.758595902763297 2.974618704436065 -4.832133385026022 40 H 1.0000 0 1.008 8.204971616694305 6.073520241593443 -5.981045999788517 41 H 1.0000 0 1.008 2.397235433934768 5.684919468846103 -6.653823605868911 42 H 1.0000 0 1.008 4.094668092983077 8.277467443509869 -5.330047622850501 43 H 1.0000 0 1.008 7.439047232224570 4.357937994370533 -0.379170622283677 44 H 1.0000 0 1.008 7.115231388174243 7.485982042763367 -1.596460866791416 45 H 1.0000 0 1.008 4.515164121734208 6.037562311167795 0.011387058054594 46 H 1.0000 0 1.008 3.256825704090060 6.821236049612286 7.599570210113223 47 H 1.0000 0 1.008 4.360744958619715 3.733795036404197 6.809685444083986 48 H 1.0000 0 1.008 -1.515581155877174 7.607933193482342 8.043043120972374 49 H 1.0000 0 1.008 -1.795370861280043 6.445415314452876 4.879586442748388 50 H 1.0000 0 1.008 1.903209772435450 1.968254722004795 10.605041585520700 51 H 1.0000 0 1.008 -1.391559623905499 2.638360388622088 10.903200693588827 52 H 1.0000 0 1.008 0.857699039731054 5.090829113704309 11.248459099796001 53 H 1.0000 0 1.008 -10.914073782587547 4.831227982295718 -1.359115438082748 54 H 1.0000 0 1.008 -3.663224427774377 5.096632461921640 7.387918312916293 55 H 1.0000 0 1.008 1.664141681061380 6.775787441047978 -3.521493965659821 56 C 6.0000 0 12.011 -1.117032931383337 -4.597653560066826 -0.650695216381393 57 C 6.0000 0 12.011 -2.335751529814100 -5.612698776588711 -2.780095991525794 58 C 6.0000 0 12.011 -2.201125283829292 -8.169088142615268 -3.400918207574473 59 C 6.0000 0 12.011 -0.802403986491230 -9.821748235053342 -1.906252870048598 60 C 6.0000 0 12.011 0.485887674435222 -8.868150543515311 0.179477969244013 61 C 6.0000 0 12.011 0.335557131729194 -6.305291078418049 0.770765697837614 62 H 1.0000 0 1.008 -3.396270715884647 -4.365626920300111 -4.036695143244796 63 H 1.0000 0 1.008 -3.181736721594005 -8.870802080350519 -5.079403114121421 64 H 1.0000 0 1.008 -0.691600847705802 -11.829662392307947 -2.381185136544419 65 H 1.0000 0 1.008 1.634730617508758 -10.124465862582557 1.351407876887883 66 H 1.0000 0 1.008 1.429313586584488 -5.619016051435070 2.380268963009569 67 H 1.0000 0 1.008 -9.444273631180838 0.988312280052406 -2.187631257281135 68 H 1.0000 0 1.008 -6.337720644013912 -3.063711441271704 -1.418717049100828 69 H 1.0000 0 1.008 6.095924805086507 -0.431181467040726 -5.485826400004782 70 H 1.0000 0 1.008 2.737845015443213 -3.839400728738226 -3.515987349137009 71 H 1.0000 0 1.008 -0.836756466791580 -1.086795403753389 8.873284225786751 72 H 1.0000 0 1.008 -1.528252187401700 -4.219709475357217 4.831236352015766 73 H 1.0000 0 1.008 2.704088075439586 5.591374450247747 4.503650348610620 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 N 1 0 0 1.358905 0.000 0.000 C 2 1 0 1.380356 110.587 0.000 C 3 2 1 1.357396 106.389 358.835 N 1 2 3 1.360012 105.298 2.717 B 5 1 2 1.567220 119.742 185.270 N 6 5 1 1.565798 108.408 307.126 C 7 6 5 1.357321 122.424 56.119 N 8 7 6 1.356210 105.554 180.012 C 9 8 7 1.381905 110.547 0.000 C 10 9 8 1.357046 106.357 0.052 N 6 5 1 1.566908 103.977 62.439 C 12 6 5 1.359692 119.844 296.792 N 13 12 6 1.359010 105.356 175.241 C 14 13 12 1.380422 110.543 357.129 C 15 14 13 1.357455 106.387 1.204 Co 8 7 6 1.983553 113.796 0.315 O 17 8 7 1.721187 124.450 179.991 C 2 1 3 1.478487 123.533 177.071 C 19 2 1 1.522695 109.880 172.348 C 19 2 1 1.525683 108.477 292.763 C 19 2 1 1.524284 108.534 52.199 C 9 8 7 1.477481 122.936 180.415 C 23 9 8 1.521521 109.988 181.019 C 23 9 8 1.525153 108.427 301.515 C 23 9 8 1.525890 108.286 60.615 C 14 13 12 1.478742 123.462 177.792 C 27 14 13 1.525252 108.246 304.866 C 27 14 13 1.524745 108.783 64.109 C 27 14 13 1.521940 109.933 184.802 H 20 19 2 1.098428 108.771 182.557 H 20 19 2 1.099766 111.839 301.371 H 21 19 2 1.100190 110.832 301.250 H 21 19 2 1.100097 110.082 181.430 H 21 19 2 1.100145 109.388 62.106 H 22 19 2 1.100056 110.842 59.413 H 22 19 2 1.100987 109.674 298.413 H 22 19 2 1.100121 109.717 178.996 H 24 23 9 1.099508 112.021 60.607 H 24 23 9 1.100081 112.129 298.105 H 24 23 9 1.098590 108.826 179.292 H 25 23 9 1.100238 110.789 300.705 H 25 23 9 1.099912 110.101 180.948 H 26 23 9 1.100435 110.797 58.768 H 26 23 9 1.100196 110.120 178.640 H 26 23 9 1.100681 109.285 298.162 H 28 27 14 1.100010 110.051 180.315 H 28 27 14 1.100392 110.885 300.251 H 29 27 14 1.100071 109.975 177.577 H 29 27 14 1.102667 109.356 296.835 H 30 27 14 1.099980 112.077 59.150 H 30 27 14 1.099488 112.169 296.669 H 30 27 14 1.098576 108.760 178.139 H 20 19 2 1.099825 112.371 63.888 H 29 27 14 1.100630 110.831 57.983 H 25 23 9 1.101200 109.386 61.483 C 6 5 1 1.624196 114.406 188.235 C 57 6 5 1.405057 121.556 35.754 C 58 57 6 1.393925 122.450 173.294 C 59 58 57 1.392222 120.192 359.370 C 60 59 58 1.391979 118.890 358.877 C 61 60 59 1.394105 120.178 0.989 H 58 57 6 1.092072 119.550 354.824 H 59 58 57 1.093659 119.780 180.035 H 60 59 58 1.093434 120.554 179.903 H 61 60 59 1.093694 120.098 181.551 H 62 61 60 1.091924 117.928 182.220 H 3 2 1 1.082653 123.827 179.634 H 4 3 2 1.084311 128.977 178.689 H 10 9 8 1.083196 123.881 179.966 H 11 10 9 1.084494 129.391 179.601 H 15 14 13 1.083348 123.956 181.075 H 16 15 14 1.083886 128.981 181.914 H 28 27 14 1.099755 109.418 61.003 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 N 1 0 0 2.567959 0.000 0.000 C 2 1 0 2.608495 110.587 0.000 C 3 2 1 2.565108 106.389 358.835 N 1 2 3 2.570050 105.298 2.717 B 5 1 2 2.961616 119.742 185.270 N 6 5 1 2.958930 108.408 307.126 C 7 6 5 2.564965 122.424 56.119 N 8 7 6 2.562866 105.554 180.012 C 9 8 7 2.611423 110.547 0.000 C 10 9 8 2.564445 106.357 0.052 N 6 5 1 2.961027 103.977 62.439 C 12 6 5 2.569445 119.844 296.792 N 13 12 6 2.568156 105.356 175.241 C 14 13 12 2.608620 110.543 357.129 C 15 14 13 2.565219 106.387 1.204 Co 8 7 6 3.748372 113.796 0.315 O 17 8 7 3.252573 124.450 179.991 C 2 1 3 2.793935 123.533 177.071 C 19 2 1 2.877477 109.880 172.348 C 19 2 1 2.883124 108.477 292.763 C 19 2 1 2.880480 108.534 52.199 C 9 8 7 2.792035 122.936 180.415 C 23 9 8 2.875259 109.988 181.019 C 23 9 8 2.882121 108.427 301.515 C 23 9 8 2.883514 108.286 60.615 C 14 13 12 2.794417 123.462 177.792 C 27 14 13 2.882309 108.246 304.866 C 27 14 13 2.881351 108.783 64.109 C 27 14 13 2.876049 109.933 184.802 H 20 19 2 2.075728 108.771 182.557 H 20 19 2 2.078257 111.839 301.371 H 21 19 2 2.079058 110.832 301.250 H 21 19 2 2.078882 110.082 181.430 H 21 19 2 2.078973 109.388 62.106 H 22 19 2 2.078804 110.842 59.413 H 22 19 2 2.080564 109.674 298.413 H 22 19 2 2.078927 109.717 178.996 H 24 23 9 2.077770 112.021 60.607 H 24 23 9 2.078851 112.129 298.105 H 24 23 9 2.076034 108.826 179.292 H 25 23 9 2.079148 110.789 300.705 H 25 23 9 2.078532 110.101 180.948 H 26 23 9 2.079521 110.797 58.768 H 26 23 9 2.079069 110.120 178.640 H 26 23 9 2.079985 109.285 298.162 H 28 27 14 2.078718 110.051 180.315 H 28 27 14 2.079439 110.885 300.251 H 29 27 14 2.078832 109.975 177.577 H 29 27 14 2.083738 109.356 296.835 H 30 27 14 2.078661 112.077 59.150 H 30 27 14 2.077731 112.169 296.669 H 30 27 14 2.076008 108.760 178.139 H 20 19 2 2.078368 112.371 63.888 H 29 27 14 2.079890 110.831 57.983 H 25 23 9 2.080967 109.386 61.483 C 6 5 1 3.069285 114.406 188.235 C 57 6 5 2.655172 121.556 35.754 C 58 57 6 2.634136 122.450 173.294 C 59 58 57 2.630918 120.192 359.370 C 60 59 58 2.630459 118.890 358.877 C 61 60 59 2.634477 120.178 0.989 H 58 57 6 2.063718 119.550 354.824 H 59 58 57 2.066715 119.780 180.035 H 60 59 58 2.066291 120.554 179.903 H 61 60 59 2.066782 120.098 181.551 H 62 61 60 2.063438 117.928 182.220 H 3 2 1 2.045917 123.827 179.634 H 4 3 2 2.049050 128.977 178.689 H 10 9 8 2.046943 123.881 179.966 H 11 10 9 2.049396 129.391 179.601 H 15 14 13 2.047231 123.956 181.075 H 16 15 14 2.048248 128.981 181.914 H 28 27 14 2.078236 109.418 61.003 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type Co : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 6 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 7 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1N basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4N basis set group => 2 Atom 5B basis set group => 4 Atom 6N basis set group => 2 Atom 7C basis set group => 1 Atom 8N basis set group => 2 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11N basis set group => 2 Atom 12C basis set group => 1 Atom 13N basis set group => 2 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16Co basis set group => 5 Atom 17O basis set group => 6 Atom 18C basis set group => 3 Atom 19C basis set group => 3 Atom 20C basis set group => 3 Atom 21C basis set group => 3 Atom 22C basis set group => 3 Atom 23C basis set group => 3 Atom 24C basis set group => 3 Atom 25C basis set group => 3 Atom 26C basis set group => 3 Atom 27C basis set group => 3 Atom 28C basis set group => 3 Atom 29C basis set group => 3 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56C basis set group => 3 Atom 57C basis set group => 3 Atom 58C basis set group => 3 Atom 59C basis set group => 3 Atom 60C basis set group => 3 Atom 61C basis set group => 3 Atom 62H basis set group => 7 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 Atom 70H basis set group => 7 Atom 71H basis set group => 7 Atom 72H basis set group => 7 Atom 73H basis set group => 7 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 729 # of primitive gaussian functions ... 1437 # of contracted shell ... 392 # of contracted basis functions ... 914 Highest angular momentum ... 4 Maximum contraction depth ... 8 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.023 sec) ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 28 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 General Settings: Integral files IntName .... coo2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 4 Number of Electrons NEL .... 283 Basis Dimension Dim .... 914 Nuclear Repulsion ENuc .... 4969.0143053442 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # 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 .... 0.000330 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny 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 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 ... 6.928e-05 Time for diagonalization ... 0.476 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.186 sec Total time needed ... 0.667 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 91402 ( 0.0 sec) # of grid points (after weights+screening) ... 78611 ( 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 ... 78611 Total number of batches ... 1271 Average number of points per batch ... 61 Average number of grid points per atom ... 1062 Average number of shells per batch ... 209.83 (53.53%) Average number of basis functions per batch ... 472.00 (51.64%) Average number of large shells per batch ... 132.68 (63.23%) Average number of large basis fcns per batch ... 308.09 (65.27%) Maximum spatial batch extension ... 5.28, 3.71, 5.87 au Average spatial batch extension ... 0.07, 0.06, 0.08 au Time for grid setup = 0.770 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 281.998827406 EX = -226.999454618 EC = -9.863019507 EX+EC = -236.862474124 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.3 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.2 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2858.7431314745 0.000000000000 0.07521827 0.00032718 0.1779596 0.100225650 1 -2859.1395458505 -0.396414375949 0.10255648 0.00036512 0.1107509 0.067651370 2 -2859.3417874263 -0.202241575806 0.12762263 0.00045429 0.0888798 0.046752893 3 -2859.4579780108 -0.116190584493 0.04904973 0.00045584 0.0550225 0.026080681 4 -2859.4814524117 -0.023474400900 0.07148591 0.00016639 0.0404263 0.012679170 5 -2859.4971102731 -0.015657861464 0.02520916 0.00014394 0.0096910 0.006075806 6 -2859.4983648612 -0.001254588105 0.07793934 0.00021810 0.0382042 0.007416024 7 -2859.5063076246 -0.007942763357 0.01887344 0.00009709 0.0060748 0.003208572 8 -2859.5054402582 0.000867366422 0.01136046 0.00005610 0.0075736 0.004232601 9 -2859.5077385938 -0.002298335587 0.02412544 0.00004676 0.0013811 0.001135752 10 -2859.5077972800 -0.000058686264 0.01003908 0.00002504 0.0023986 0.001167613 11 -2859.5079561012 -0.000158821143 0.00848279 0.00001707 0.0017454 0.000459343 12 -2859.5080016508 -0.000045549595 0.00238974 0.00000676 0.0012154 0.000368513 13 -2859.5079848155 0.000016835255 0.00411744 0.00001161 0.0019187 0.000640898 14 -2859.5080229856 -0.000038170061 0.00034682 0.00000491 0.0005958 0.000291150 15 -2859.5080302091 -0.000007223473 0.00113799 0.00000545 0.0005982 0.000219831 16 -2859.5080354276 -0.000005218501 0.00261486 0.00000594 0.0004721 0.000212404 17 -2859.5080383377 -0.000002910158 0.00134075 0.00000371 0.0004636 0.000167102 18 -2859.5080425813 -0.000004243581 0.00067724 0.00000219 0.0003881 0.000073962 19 -2859.5080432190 -0.000000637673 0.00025537 0.00000165 0.0004572 0.000144054 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** *** 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 20 -2859.50804530 -0.0000020815 0.000291 0.000291 0.000025 0.000000 *** Restarting incremental Fock matrix formation *** 21 -2859.50804564 -0.0000003437 0.000285 0.003416 0.000394 0.000004 22 -2859.50804690 -0.0000012532 0.000188 0.003587 0.000456 0.000004 23 -2859.50804794 -0.0000010394 0.000171 0.000784 0.000638 0.000002 24 -2859.50804710 0.0000008331 0.000418 0.001806 0.000233 0.000002 25 -2859.50804665 0.0000004491 0.000433 0.000707 0.001438 0.000003 26 -2859.50804633 0.0000003213 0.000265 0.001919 0.001449 0.000004 27 -2859.50804808 -0.0000017480 0.000115 0.001067 0.000523 0.000002 28 -2859.50804833 -0.0000002532 0.000043 0.000271 0.000111 0.000001 29 -2859.50804865 -0.0000003177 0.000032 0.000471 0.000073 0.000001 30 -2859.50804864 0.0000000126 0.000044 0.000062 0.000070 0.000000 31 -2859.50804872 -0.0000000784 0.000018 0.000308 0.000047 0.000000 32 -2859.50804870 0.0000000212 0.000018 0.000079 0.000027 0.000000 33 -2859.50804871 -0.0000000087 0.000008 0.000127 0.000020 0.000000 34 -2859.50804872 -0.0000000188 0.000009 0.000062 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 35 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 355948 ( 0.0 sec) # of grid points (after weights+screening) ... 297687 ( 0.5 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 1.3 sec Total number of grid points ... 297687 Total number of batches ... 4691 Average number of points per batch ... 63 Average number of grid points per atom ... 4023 Average number of shells per batch ... 198.95 (50.75%) Average number of basis functions per batch ... 443.08 (48.48%) Average number of large shells per batch ... 122.24 (61.44%) Average number of large basis fcns per batch ... 281.50 (63.53%) Maximum spatial batch extension ... 16.92, 7.25, 13.33 au Average spatial batch extension ... 0.05, 0.04, 0.05 au Final grid set up in 2.2 sec Final integration ... done ( 3.1 sec) Change in XC energy ... -0.000323741 Integrated number of electrons ... 283.000926674 Previous integrated no of electrons ... 283.010211476 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2859.50837244 Eh -77811.17866 eV Components: Nuclear Repulsion : 4969.01430534 Eh 135213.75338 eV Electronic Energy : -7828.52267778 Eh -213024.93204 eV One Electron Energy: -13857.61851407 Eh -377084.97040 eV Two Electron Energy: 6029.09583628 Eh 164060.03836 eV Virial components: Potential Energy : -5705.24577689 Eh -155247.63023 eV Kinetic Energy : 2845.73740445 Eh 77436.45157 eV Virial Ratio : 2.00483916 DFT components: N(Alpha) : 143.000461869077 electrons N(Beta) : 140.000464804915 electrons N(Total) : 283.000926673992 electrons E(X) : -229.170589180193 Eh E(C) : -11.607114079235 Eh E(XC) : -240.777703259428 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.4742e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.4282e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0752e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4764e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2753e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (coo2.gbw) **** **** DENSITY FILE WAS UPDATED (coo2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (coo2.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.842477 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.092477 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.605899 -7526.8292 1 1.0000 -32.478032 -883.7722 2 1.0000 -28.179781 -766.8108 3 1.0000 -28.157432 -766.2027 4 1.0000 -28.155740 -766.1566 5 1.0000 -18.683614 -508.4070 6 1.0000 -14.078541 -383.0966 7 1.0000 -14.078426 -383.0934 8 1.0000 -14.076250 -383.0342 9 1.0000 -14.047443 -382.2504 10 1.0000 -14.047425 -382.2499 11 1.0000 -14.046204 -382.2166 12 1.0000 -9.985017 -271.7061 13 1.0000 -9.984786 -271.6998 14 1.0000 -9.984289 -271.6863 15 1.0000 -9.957984 -270.9705 16 1.0000 -9.955715 -270.9088 17 1.0000 -9.955642 -270.9068 18 1.0000 -9.950188 -270.7584 19 1.0000 -9.949398 -270.7369 20 1.0000 -9.947135 -270.6753 21 1.0000 -9.947114 -270.6747 22 1.0000 -9.947067 -270.6735 23 1.0000 -9.946574 -270.6601 24 1.0000 -9.946277 -270.6520 25 1.0000 -9.945889 -270.6414 26 1.0000 -9.945793 -270.6388 27 1.0000 -9.945228 -270.6234 28 1.0000 -9.943033 -270.5637 29 1.0000 -9.931483 -270.2494 30 1.0000 -9.923879 -270.0425 31 1.0000 -9.923717 -270.0381 32 1.0000 -9.920812 -269.9590 33 1.0000 -9.914669 -269.7919 34 1.0000 -9.914042 -269.7748 35 1.0000 -9.913682 -269.7650 36 1.0000 -9.911573 -269.7076 37 1.0000 -9.910444 -269.6769 38 1.0000 -9.910418 -269.6762 39 1.0000 -6.530448 -177.7025 40 1.0000 -3.509765 -95.5056 41 1.0000 -2.244456 -61.0747 42 1.0000 -2.195566 -59.7444 43 1.0000 -2.192177 -59.6522 44 1.0000 -0.864937 -23.5361 45 1.0000 -0.858911 -23.3722 46 1.0000 -0.858274 -23.3548 47 1.0000 -0.760030 -20.6815 48 1.0000 -0.743224 -20.2242 49 1.0000 -0.742904 -20.2154 50 1.0000 -0.719622 -19.5819 51 1.0000 -0.659852 -17.9555 52 1.0000 -0.649920 -17.6852 53 1.0000 -0.649732 -17.6801 54 1.0000 -0.624372 -16.9900 55 1.0000 -0.612926 -16.6786 56 1.0000 -0.611977 -16.6527 57 1.0000 -0.598010 -16.2727 58 1.0000 -0.591107 -16.0848 59 1.0000 -0.589660 -16.0455 60 1.0000 -0.553365 -15.0578 61 1.0000 -0.550640 -14.9837 62 1.0000 -0.550142 -14.9701 63 1.0000 -0.536129 -14.5888 64 1.0000 -0.535632 -14.5753 65 1.0000 -0.534735 -14.5509 66 1.0000 -0.504130 -13.7181 67 1.0000 -0.486801 -13.2465 68 1.0000 -0.482988 -13.1428 69 1.0000 -0.470159 -12.7937 70 1.0000 -0.469573 -12.7777 71 1.0000 -0.467605 -12.7242 72 1.0000 -0.445454 -12.1214 73 1.0000 -0.443539 -12.0693 74 1.0000 -0.410007 -11.1569 75 1.0000 -0.407130 -11.0786 76 1.0000 -0.397210 -10.8086 77 1.0000 -0.395421 -10.7599 78 1.0000 -0.380941 -10.3659 79 1.0000 -0.376609 -10.2481 80 1.0000 -0.375376 -10.2145 81 1.0000 -0.347000 -9.4424 82 1.0000 -0.336535 -9.1576 83 1.0000 -0.332210 -9.0399 84 1.0000 -0.329981 -8.9792 85 1.0000 -0.326083 -8.8732 86 1.0000 -0.324534 -8.8310 87 1.0000 -0.320356 -8.7173 88 1.0000 -0.316556 -8.6139 89 1.0000 -0.316005 -8.5989 90 1.0000 -0.312579 -8.5057 91 1.0000 -0.311480 -8.4758 92 1.0000 -0.301101 -8.1934 93 1.0000 -0.299110 -8.1392 94 1.0000 -0.295584 -8.0433 95 1.0000 -0.293453 -7.9853 96 1.0000 -0.288168 -7.8414 97 1.0000 -0.285517 -7.7693 98 1.0000 -0.281904 -7.6710 99 1.0000 -0.280824 -7.6416 100 1.0000 -0.275474 -7.4960 101 1.0000 -0.273456 -7.4411 102 1.0000 -0.271590 -7.3903 103 1.0000 -0.263021 -7.1572 104 1.0000 -0.256665 -6.9842 105 1.0000 -0.255261 -6.9460 106 1.0000 -0.254688 -6.9304 107 1.0000 -0.245054 -6.6683 108 1.0000 -0.238388 -6.4869 109 1.0000 -0.236695 -6.4408 110 1.0000 -0.235841 -6.4176 111 1.0000 -0.234338 -6.3767 112 1.0000 -0.233718 -6.3598 113 1.0000 -0.230636 -6.2759 114 1.0000 -0.229302 -6.2396 115 1.0000 -0.222347 -6.0504 116 1.0000 -0.219511 -5.9732 117 1.0000 -0.212538 -5.7834 118 1.0000 -0.211322 -5.7504 119 1.0000 -0.210000 -5.7144 120 1.0000 -0.208654 -5.6778 121 1.0000 -0.203547 -5.5388 122 1.0000 -0.201655 -5.4873 123 1.0000 -0.182941 -4.9781 124 1.0000 -0.172393 -4.6911 125 1.0000 -0.170076 -4.6280 126 1.0000 -0.169663 -4.6168 127 1.0000 -0.152851 -4.1593 128 1.0000 -0.150703 -4.1008 129 1.0000 -0.149216 -4.0604 130 1.0000 -0.144101 -3.9212 131 1.0000 -0.143967 -3.9175 132 1.0000 -0.131878 -3.5886 133 1.0000 -0.110269 -3.0006 134 1.0000 -0.108765 -2.9596 135 1.0000 -0.092222 -2.5095 136 1.0000 -0.091554 -2.4913 137 1.0000 -0.083859 -2.2819 138 1.0000 -0.042403 -1.1538 139 1.0000 -0.041993 -1.1427 140 1.0000 -0.015574 -0.4238 141 1.0000 0.010208 0.2778 142 1.0000 0.014357 0.3907 143 0.0000 0.072559 1.9744 144 0.0000 0.074116 2.0168 145 0.0000 0.132061 3.5936 146 0.0000 0.135100 3.6763 147 0.0000 0.138768 3.7761 148 0.0000 0.141879 3.8607 149 0.0000 0.142594 3.8802 150 0.0000 0.145378 3.9559 151 0.0000 0.145704 3.9648 152 0.0000 0.147185 4.0051 153 0.0000 0.151675 4.1273 154 0.0000 0.170832 4.6486 155 0.0000 0.174173 4.7395 156 0.0000 0.175715 4.7814 157 0.0000 0.176046 4.7905 158 0.0000 0.176961 4.8154 159 0.0000 0.179012 4.8712 160 0.0000 0.186841 5.0842 161 0.0000 0.189292 5.1509 162 0.0000 0.190309 5.1786 163 0.0000 0.196385 5.3439 164 0.0000 0.201752 5.4900 165 0.0000 0.203719 5.5435 166 0.0000 0.207411 5.6440 167 0.0000 0.208259 5.6670 168 0.0000 0.211752 5.7621 169 0.0000 0.214705 5.8424 170 0.0000 0.220610 6.0031 171 0.0000 0.222489 6.0542 172 0.0000 0.224511 6.1093 173 0.0000 0.227370 6.1871 174 0.0000 0.233482 6.3534 175 0.0000 0.233872 6.3640 176 0.0000 0.237775 6.4702 177 0.0000 0.239210 6.5092 178 0.0000 0.241716 6.5774 179 0.0000 0.247732 6.7411 180 0.0000 0.250774 6.8239 181 0.0000 0.253412 6.8957 182 0.0000 0.255812 6.9610 183 0.0000 0.261306 7.1105 184 0.0000 0.263210 7.1623 185 0.0000 0.266960 7.2643 186 0.0000 0.269423 7.3314 187 0.0000 0.273796 7.4504 188 0.0000 0.276822 7.5327 189 0.0000 0.278259 7.5718 190 0.0000 0.279150 7.5961 191 0.0000 0.288493 7.8503 192 0.0000 0.290540 7.9060 193 0.0000 0.293311 7.9814 194 0.0000 0.295691 8.0462 195 0.0000 0.300206 8.1690 196 0.0000 0.304902 8.2968 197 0.0000 0.309825 8.4308 198 0.0000 0.312343 8.4993 199 0.0000 0.317126 8.6294 200 0.0000 0.323865 8.8128 201 0.0000 0.330590 8.9958 202 0.0000 0.335039 9.1169 203 0.0000 0.344818 9.3830 204 0.0000 0.347745 9.4626 205 0.0000 0.348605 9.4860 206 0.0000 0.351100 9.5539 207 0.0000 0.356040 9.6883 208 0.0000 0.358750 9.7621 209 0.0000 0.359672 9.7872 210 0.0000 0.360693 9.8150 211 0.0000 0.365953 9.9581 212 0.0000 0.367709 10.0059 213 0.0000 0.377949 10.2845 214 0.0000 0.379685 10.3318 215 0.0000 0.382520 10.4089 216 0.0000 0.395544 10.7633 217 0.0000 0.400377 10.8948 218 0.0000 0.403537 10.9808 219 0.0000 0.408189 11.1074 220 0.0000 0.409913 11.1543 221 0.0000 0.412522 11.2253 222 0.0000 0.416348 11.3294 223 0.0000 0.421821 11.4783 224 0.0000 0.429266 11.6809 225 0.0000 0.430529 11.7153 226 0.0000 0.447891 12.1877 227 0.0000 0.457042 12.4368 228 0.0000 0.461919 12.5695 229 0.0000 0.466043 12.6817 230 0.0000 0.473695 12.8899 231 0.0000 0.476594 12.9688 232 0.0000 0.484252 13.1772 233 0.0000 0.486390 13.2353 234 0.0000 0.488236 13.2856 235 0.0000 0.492429 13.3997 236 0.0000 0.492620 13.4049 237 0.0000 0.497217 13.5300 238 0.0000 0.498630 13.5684 239 0.0000 0.500083 13.6079 240 0.0000 0.505440 13.7537 241 0.0000 0.511574 13.9206 242 0.0000 0.517187 14.0734 243 0.0000 0.527347 14.3498 244 0.0000 0.531024 14.4499 245 0.0000 0.531606 14.4657 246 0.0000 0.532184 14.4815 247 0.0000 0.545883 14.8542 248 0.0000 0.546350 14.8669 249 0.0000 0.552350 15.0302 250 0.0000 0.556264 15.1367 251 0.0000 0.559304 15.2194 252 0.0000 0.559902 15.2357 253 0.0000 0.565503 15.3881 254 0.0000 0.567070 15.4307 255 0.0000 0.568844 15.4790 256 0.0000 0.571275 15.5452 257 0.0000 0.573478 15.6051 258 0.0000 0.576624 15.6907 259 0.0000 0.581372 15.8199 260 0.0000 0.582356 15.8467 261 0.0000 0.593027 16.1371 262 0.0000 0.596373 16.2281 263 0.0000 0.596841 16.2409 264 0.0000 0.604620 16.4525 265 0.0000 0.610288 16.6068 266 0.0000 0.611797 16.6479 267 0.0000 0.620468 16.8838 268 0.0000 0.621329 16.9072 269 0.0000 0.622724 16.9452 270 0.0000 0.630007 17.1434 271 0.0000 0.631571 17.1859 272 0.0000 0.633038 17.2258 273 0.0000 0.633763 17.2456 274 0.0000 0.638379 17.3712 275 0.0000 0.647201 17.6112 276 0.0000 0.651228 17.7208 277 0.0000 0.654500 17.8099 278 0.0000 0.657136 17.8816 279 0.0000 0.658706 17.9243 280 0.0000 0.659874 17.9561 281 0.0000 0.668747 18.1975 282 0.0000 0.675552 18.3827 283 0.0000 0.678740 18.4694 284 0.0000 0.682296 18.5662 285 0.0000 0.687939 18.7198 286 0.0000 0.693046 18.8587 287 0.0000 0.700236 19.0544 288 0.0000 0.705869 19.2077 289 0.0000 0.706872 19.2350 290 0.0000 0.715871 19.4798 291 0.0000 0.716213 19.4891 292 0.0000 0.717107 19.5135 293 0.0000 0.718064 19.5395 294 0.0000 0.719366 19.5749 295 0.0000 0.721885 19.6435 296 0.0000 0.723642 19.6913 297 0.0000 0.727386 19.7932 298 0.0000 0.728319 19.8186 299 0.0000 0.731566 19.9069 300 0.0000 0.733227 19.9521 301 0.0000 0.735304 20.0086 302 0.0000 0.736842 20.0505 303 0.0000 0.739050 20.1106 304 0.0000 0.739945 20.1349 305 0.0000 0.741391 20.1743 306 0.0000 0.742694 20.2097 307 0.0000 0.744207 20.2509 308 0.0000 0.746851 20.3228 309 0.0000 0.747527 20.3412 310 0.0000 0.753045 20.4914 311 0.0000 0.754868 20.5410 312 0.0000 0.760292 20.6886 313 0.0000 0.760778 20.7018 314 0.0000 0.762339 20.7443 315 0.0000 0.764777 20.8106 316 0.0000 0.767458 20.8836 317 0.0000 0.770219 20.9587 318 0.0000 0.770968 20.9791 319 0.0000 0.772445 21.0193 320 0.0000 0.780535 21.2394 321 0.0000 0.780811 21.2469 322 0.0000 0.781990 21.2790 323 0.0000 0.783139 21.3103 324 0.0000 0.786043 21.3893 325 0.0000 0.790126 21.5004 326 0.0000 0.792306 21.5597 327 0.0000 0.793567 21.5941 328 0.0000 0.798212 21.7205 329 0.0000 0.799040 21.7430 330 0.0000 0.802928 21.8488 331 0.0000 0.803720 21.8703 332 0.0000 0.805855 21.9284 333 0.0000 0.810414 22.0525 334 0.0000 0.812151 22.0998 335 0.0000 0.815144 22.1812 336 0.0000 0.820269 22.3207 337 0.0000 0.822464 22.3804 338 0.0000 0.825559 22.4646 339 0.0000 0.829655 22.5761 340 0.0000 0.832787 22.6613 341 0.0000 0.833814 22.6892 342 0.0000 0.841201 22.8902 343 0.0000 0.842429 22.9237 344 0.0000 0.849110 23.1054 345 0.0000 0.851046 23.1581 346 0.0000 0.851633 23.1741 347 0.0000 0.860887 23.4259 348 0.0000 0.866007 23.5653 349 0.0000 0.870278 23.6815 350 0.0000 0.872088 23.7307 351 0.0000 0.878335 23.9007 352 0.0000 0.879826 23.9413 353 0.0000 0.883367 24.0376 354 0.0000 0.891265 24.2525 355 0.0000 0.892424 24.2841 356 0.0000 0.894094 24.3295 357 0.0000 0.910232 24.7687 358 0.0000 0.912191 24.8220 359 0.0000 0.915111 24.9014 360 0.0000 0.924076 25.1454 361 0.0000 0.926170 25.2024 362 0.0000 0.932323 25.3698 363 0.0000 0.933621 25.4051 364 0.0000 0.939950 25.5773 365 0.0000 0.941326 25.6148 366 0.0000 0.942919 25.6581 367 0.0000 0.949188 25.8287 368 0.0000 0.956634 26.0313 369 0.0000 0.958355 26.0782 370 0.0000 0.963263 26.2117 371 0.0000 0.966729 26.3060 372 0.0000 0.972717 26.4690 373 0.0000 0.977972 26.6120 374 0.0000 0.983090 26.7512 375 0.0000 0.998745 27.1772 376 0.0000 1.001614 27.2553 377 0.0000 1.008612 27.4457 378 0.0000 1.018490 27.7145 379 0.0000 1.021270 27.7902 380 0.0000 1.027220 27.9521 381 0.0000 1.029786 28.0219 382 0.0000 1.036846 28.2140 383 0.0000 1.037260 28.2253 384 0.0000 1.048420 28.5290 385 0.0000 1.057221 28.7684 386 0.0000 1.063299 28.9338 387 0.0000 1.071947 29.1692 388 0.0000 1.075223 29.2583 389 0.0000 1.080140 29.3921 390 0.0000 1.089694 29.6521 391 0.0000 1.094376 29.7795 392 0.0000 1.102389 29.9975 393 0.0000 1.104992 30.0684 394 0.0000 1.126250 30.6468 395 0.0000 1.137517 30.9534 396 0.0000 1.142780 31.0966 397 0.0000 1.145032 31.1579 398 0.0000 1.150988 31.3200 399 0.0000 1.155001 31.4292 400 0.0000 1.163909 31.6716 401 0.0000 1.171249 31.8713 402 0.0000 1.176606 32.0171 403 0.0000 1.186687 32.2914 404 0.0000 1.190125 32.3849 405 0.0000 1.197400 32.5829 406 0.0000 1.204875 32.7863 407 0.0000 1.220463 33.2105 408 0.0000 1.229873 33.4665 409 0.0000 1.248604 33.9763 410 0.0000 1.255870 34.1740 411 0.0000 1.262832 34.3634 412 0.0000 1.264479 34.4082 413 0.0000 1.271261 34.5928 414 0.0000 1.275498 34.7081 415 0.0000 1.278170 34.7808 416 0.0000 1.288893 35.0726 417 0.0000 1.292909 35.1819 418 0.0000 1.295878 35.2626 419 0.0000 1.298624 35.3373 420 0.0000 1.299117 35.3508 421 0.0000 1.307069 35.5672 422 0.0000 1.313215 35.7344 423 0.0000 1.315099 35.7857 424 0.0000 1.326243 36.0889 425 0.0000 1.327088 36.1119 426 0.0000 1.335280 36.3348 427 0.0000 1.336635 36.3717 428 0.0000 1.341072 36.4924 429 0.0000 1.341165 36.4950 430 0.0000 1.346314 36.6351 431 0.0000 1.349127 36.7116 432 0.0000 1.364178 37.1212 433 0.0000 1.367138 37.2017 434 0.0000 1.371592 37.3229 435 0.0000 1.377271 37.4774 436 0.0000 1.380689 37.5705 437 0.0000 1.382923 37.6313 438 0.0000 1.395039 37.9609 439 0.0000 1.403454 38.1899 440 0.0000 1.413781 38.4709 441 0.0000 1.415268 38.5114 442 0.0000 1.419732 38.6329 443 0.0000 1.428923 38.8830 444 0.0000 1.434799 39.0429 445 0.0000 1.445653 39.3382 446 0.0000 1.451520 39.4979 447 0.0000 1.456894 39.6441 448 0.0000 1.466463 39.9045 449 0.0000 1.472679 40.0736 450 0.0000 1.479963 40.2718 451 0.0000 1.483816 40.3767 452 0.0000 1.490636 40.5623 453 0.0000 1.493463 40.6392 454 0.0000 1.503810 40.9207 455 0.0000 1.516398 41.2633 456 0.0000 1.519391 41.3447 457 0.0000 1.521909 41.4132 458 0.0000 1.528069 41.5809 459 0.0000 1.540479 41.9186 460 0.0000 1.542899 41.9844 461 0.0000 1.560756 42.4703 462 0.0000 1.568830 42.6900 463 0.0000 1.573614 42.8202 464 0.0000 1.578815 42.9617 465 0.0000 1.584441 43.1148 466 0.0000 1.594924 43.4001 467 0.0000 1.598486 43.4970 468 0.0000 1.602206 43.5982 469 0.0000 1.607327 43.7376 470 0.0000 1.618878 44.0519 471 0.0000 1.626934 44.2711 472 0.0000 1.631480 44.3948 473 0.0000 1.636776 44.5389 474 0.0000 1.637486 44.5582 475 0.0000 1.642323 44.6899 476 0.0000 1.646899 44.8144 477 0.0000 1.648645 44.8619 478 0.0000 1.661003 45.1982 479 0.0000 1.668960 45.4147 480 0.0000 1.673896 45.5490 481 0.0000 1.680337 45.7243 482 0.0000 1.683022 45.7974 483 0.0000 1.689920 45.9851 484 0.0000 1.702147 46.3178 485 0.0000 1.710937 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2.938699 79.9661 703 0.0000 2.940780 80.0227 704 0.0000 2.949304 80.2546 705 0.0000 2.953237 80.3617 706 0.0000 2.959109 80.5215 707 0.0000 2.966378 80.7193 708 0.0000 2.971909 80.8698 709 0.0000 2.974602 80.9430 710 0.0000 2.976851 81.0042 711 0.0000 2.977576 81.0239 712 0.0000 2.991510 81.4031 713 0.0000 2.999631 81.6241 714 0.0000 3.004861 81.7664 715 0.0000 3.009525 81.8933 716 0.0000 3.012610 81.9773 717 0.0000 3.024868 82.3108 718 0.0000 3.025769 82.3354 719 0.0000 3.030393 82.4612 720 0.0000 3.031516 82.4917 721 0.0000 3.041039 82.7509 722 0.0000 3.047806 82.9350 723 0.0000 3.054014 83.1040 724 0.0000 3.056763 83.1787 725 0.0000 3.069177 83.5166 726 0.0000 3.079422 83.7953 727 0.0000 3.084718 83.9395 728 0.0000 3.089184 84.0610 729 0.0000 3.107728 84.5656 730 0.0000 3.110398 84.6382 731 0.0000 3.112721 84.7015 732 0.0000 3.119152 84.8765 733 0.0000 3.120558 84.9147 734 0.0000 3.125038 85.0366 735 0.0000 3.131592 85.2149 736 0.0000 3.148431 85.6732 737 0.0000 3.150637 85.7332 738 0.0000 3.157090 85.9088 739 0.0000 3.179061 86.5066 740 0.0000 3.193036 86.8869 741 0.0000 3.202340 87.1401 742 0.0000 3.210187 87.3536 743 0.0000 3.210750 87.3690 744 0.0000 3.215330 87.4936 745 0.0000 3.225344 87.7661 746 0.0000 3.232850 87.9703 747 0.0000 3.239162 88.1421 748 0.0000 3.259034 88.6828 749 0.0000 3.265632 88.8624 750 0.0000 3.276086 89.1468 751 0.0000 3.284520 89.3763 752 0.0000 3.290264 89.5326 753 0.0000 3.326848 90.5281 754 0.0000 3.327720 90.5519 755 0.0000 3.331896 90.6655 756 0.0000 3.343654 90.9854 757 0.0000 3.358417 91.3872 758 0.0000 3.364152 91.5432 759 0.0000 3.394107 92.3584 760 0.0000 3.404158 92.6319 761 0.0000 3.406067 92.6838 762 0.0000 3.443306 93.6971 763 0.0000 3.451237 93.9129 764 0.0000 3.457003 94.0698 765 0.0000 3.466766 94.3355 766 0.0000 3.475771 94.5805 767 0.0000 3.516467 95.6879 768 0.0000 3.522862 95.8619 769 0.0000 3.530637 96.0735 770 0.0000 3.542215 96.3886 771 0.0000 3.575122 97.2840 772 0.0000 3.577025 97.3358 773 0.0000 3.610644 98.2506 774 0.0000 3.626550 98.6835 775 0.0000 3.644341 99.1676 776 0.0000 3.651765 99.3696 777 0.0000 3.658160 99.5436 778 0.0000 3.670809 99.8878 779 0.0000 3.720889 101.2505 780 0.0000 3.783795 102.9623 781 0.0000 3.785444 103.0072 782 0.0000 3.848353 104.7190 783 0.0000 3.865632 105.1892 784 0.0000 3.874722 105.4365 785 0.0000 3.888402 105.8088 786 0.0000 3.897098 106.0454 787 0.0000 3.904318 106.2419 788 0.0000 3.965724 107.9128 789 0.0000 4.023516 109.4854 790 0.0000 4.048322 110.1604 791 0.0000 4.084965 111.1575 792 0.0000 4.086288 111.1936 793 0.0000 4.101320 111.6026 794 0.0000 4.119976 112.1102 795 0.0000 4.122945 112.1910 796 0.0000 4.125394 112.2577 797 0.0000 4.151170 112.9591 798 0.0000 4.156048 113.0918 799 0.0000 4.285610 116.6174 800 0.0000 4.289873 116.7334 801 0.0000 4.292435 116.8031 802 0.0000 4.317822 117.4939 803 0.0000 4.322498 117.6211 804 0.0000 4.345966 118.2597 805 0.0000 4.347915 118.3128 806 0.0000 4.378592 119.1476 807 0.0000 4.381633 119.2303 808 0.0000 4.424543 120.3979 809 0.0000 4.487568 122.1129 810 0.0000 4.511275 122.7580 811 0.0000 4.529649 123.2580 812 0.0000 4.543554 123.6364 813 0.0000 4.554549 123.9356 814 0.0000 4.577594 124.5627 815 0.0000 4.580235 124.6345 816 0.0000 4.582652 124.7003 817 0.0000 4.587544 124.8334 818 0.0000 4.612948 125.5247 819 0.0000 4.644114 126.3728 820 0.0000 4.662059 126.8611 821 0.0000 4.672441 127.1436 822 0.0000 4.704114 128.0054 823 0.0000 4.726053 128.6024 824 0.0000 4.734057 128.8202 825 0.0000 4.789226 130.3215 826 0.0000 4.802404 130.6801 827 0.0000 4.806002 130.7780 828 0.0000 4.820558 131.1740 829 0.0000 4.830451 131.4433 830 0.0000 4.832008 131.4856 831 0.0000 4.849964 131.9742 832 0.0000 4.855619 132.1281 833 0.0000 4.897811 133.2762 834 0.0000 4.902128 133.3937 835 0.0000 4.917247 133.8051 836 0.0000 4.967141 135.1628 837 0.0000 4.977886 135.4552 838 0.0000 4.981090 135.5423 839 0.0000 5.044944 137.2799 840 0.0000 5.063585 137.7872 841 0.0000 5.077047 138.1535 842 0.0000 5.123833 139.4266 843 0.0000 5.172965 140.7635 844 0.0000 5.179157 140.9320 845 0.0000 5.189799 141.2216 846 0.0000 5.208712 141.7362 847 0.0000 5.214924 141.9053 848 0.0000 5.224456 142.1647 849 0.0000 5.250175 142.8645 850 0.0000 5.266033 143.2960 851 0.0000 5.292503 144.0163 852 0.0000 5.299362 144.2030 853 0.0000 5.303968 144.3283 854 0.0000 5.336756 145.2205 855 0.0000 5.374693 146.2528 856 0.0000 5.389305 146.6504 857 0.0000 5.393660 146.7690 858 0.0000 5.396389 146.8432 859 0.0000 5.408227 147.1653 860 0.0000 5.447370 148.2305 861 0.0000 5.449108 148.2778 862 0.0000 5.455880 148.4621 863 0.0000 5.461644 148.6189 864 0.0000 5.462084 148.6309 865 0.0000 5.488135 149.3398 866 0.0000 5.491856 149.4410 867 0.0000 5.505260 149.8057 868 0.0000 5.529914 150.4766 869 0.0000 5.540631 150.7682 870 0.0000 5.546533 150.9288 871 0.0000 5.567509 151.4996 872 0.0000 5.571028 151.5954 873 0.0000 5.635451 153.3484 874 0.0000 5.637916 153.4155 875 0.0000 5.669535 154.2759 876 0.0000 5.760505 156.7513 877 0.0000 5.782856 157.3595 878 0.0000 5.831620 158.6864 879 0.0000 5.836285 158.8134 880 0.0000 5.860104 159.4615 881 0.0000 5.862773 159.5342 882 0.0000 5.875415 159.8782 883 0.0000 6.594062 179.4336 884 0.0000 6.602553 179.6646 885 0.0000 6.754853 183.8089 886 0.0000 6.762879 184.0273 887 0.0000 7.178899 195.3478 888 0.0000 10.169013 276.7129 889 0.0000 10.170695 276.7587 890 0.0000 10.174511 276.8625 891 0.0000 10.179718 277.0042 892 0.0000 10.180611 277.0285 893 0.0000 10.182999 277.0935 894 0.0000 10.208597 277.7900 895 0.0000 10.212631 277.8998 896 0.0000 10.288435 279.9626 897 0.0000 10.765162 292.9350 898 0.0000 10.866328 295.6878 899 0.0000 10.870987 295.8146 900 0.0000 10.897999 296.5496 901 0.0000 11.026006 300.0329 902 0.0000 11.040728 300.4335 903 0.0000 11.221412 305.3501 904 0.0000 23.046865 627.1371 905 0.0000 23.088744 628.2767 906 0.0000 23.177040 630.6793 907 0.0000 32.311462 879.2396 908 0.0000 32.313136 879.2851 909 0.0000 32.375126 880.9720 910 0.0000 32.429880 882.4619 911 0.0000 32.453820 883.1133 912 0.0000 32.489597 884.0869 913 0.0000 44.118247 1200.5185 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.331821 0.054152 1 N : -0.020766 -0.026273 2 C : 0.015059 0.000684 3 C : 0.099262 0.003342 4 N : -0.086916 -0.016243 5 B : 0.142425 0.024962 6 N : -0.044560 -0.014130 7 C : -0.277472 0.061178 8 N : -0.015846 -0.028573 9 C : 0.003678 -0.001178 10 C : 0.087645 0.006337 11 N : -0.078703 -0.017152 12 C : -0.332811 0.059195 13 N : -0.006214 -0.027079 14 C : 0.003889 0.000796 15 C : 0.100294 0.003354 16 Co: 0.430268 2.195462 17 O : -0.784489 0.726006 18 C : -0.266828 0.000519 19 C : 0.075847 0.000316 20 C : 0.096214 -0.002156 21 C : 0.106938 -0.001313 22 C : -0.264157 0.000064 23 C : 0.078187 0.000439 24 C : 0.105545 -0.001387 25 C : 0.084315 -0.001726 26 C : -0.268212 0.000373 27 C : 0.105582 -0.001751 28 C : 0.089510 -0.001626 29 C : 0.078783 0.000365 30 H : 0.006147 0.000014 31 H : 0.010708 -0.000156 32 H : -0.007476 -0.000162 33 H : -0.015916 0.000165 34 H : 0.082779 -0.001878 35 H : -0.008855 -0.000205 36 H : 0.088302 -0.001119 37 H : -0.018544 0.000127 38 H : 0.013367 -0.000127 39 H : 0.013629 -0.000139 40 H : 0.004149 0.000042 41 H : -0.009396 -0.000169 42 H : -0.017846 0.000162 43 H : -0.003563 -0.000124 44 H : -0.014526 0.000166 45 H : 0.094042 -0.001243 46 H : -0.014618 0.000113 47 H : -0.006860 -0.000160 48 H : -0.018839 0.000146 49 H : 0.092823 -0.001674 50 H : 0.011384 -0.000164 51 H : 0.012522 -0.000095 52 H : 0.005262 0.000020 53 H : 0.012819 -0.000076 54 H : -0.005632 -0.000125 55 H : 0.080609 -0.001518 56 C : -0.017368 0.000056 57 C : -0.042493 0.000034 58 C : 0.019323 -0.000074 59 C : -0.017629 0.000052 60 C : 0.017735 -0.000081 61 C : -0.046277 0.000045 62 H : 0.012702 0.000052 63 H : -0.033067 0.000009 64 H : -0.029305 -0.000000 65 H : -0.029743 0.000009 66 H : 0.012712 0.000038 67 H : -0.051217 0.002606 68 H : -0.031313 0.001505 69 H : -0.052643 0.002901 70 H : -0.019732 0.001214 71 H : -0.051374 0.002618 72 H : -0.032009 0.001535 73 H : 0.080582 -0.001300 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.539768 s : 3.539768 pz : 0.775245 p : 2.626236 px : 0.899789 py : 0.951202 dz2 : 0.016927 d : 0.149584 dxz : 0.028920 dyz : 0.031207 dx2y2 : 0.029849 dxy : 0.042681 f0 : 0.001951 f : 0.016234 f+1 : 0.001770 f-1 : 0.001004 f+2 : 0.003406 f-2 : 0.000806 f+3 : 0.004191 f-3 : 0.003106 1 N s : 3.312759 s : 3.312759 pz : 1.471987 p : 3.610558 px : 1.186459 py : 0.952112 dz2 : 0.006251 d : 0.092338 dxz : 0.015311 dyz : 0.017495 dx2y2 : 0.024122 dxy : 0.029159 f0 : 0.000876 f : 0.005112 f+1 : 0.000662 f-1 : 0.000625 f+2 : 0.000418 f-2 : 0.000572 f+3 : 0.000911 f-3 : 0.001047 2 C s : 3.270027 s : 3.270027 pz : 1.106196 p : 2.667020 px : 0.716525 py : 0.844299 dz2 : 0.003530 d : 0.047894 dxz : 0.004102 dyz : 0.011091 dx2y2 : 0.012088 dxy : 0.017083 3 C s : 3.187176 s : 3.187176 pz : 1.080466 p : 2.664012 px : 0.849238 py : 0.734308 dz2 : 0.004151 d : 0.049551 dxz : 0.010436 dyz : 0.004319 dx2y2 : 0.015613 dxy : 0.015032 4 N s : 3.379989 s : 3.379989 pz : 1.421578 p : 3.623479 px : 0.996233 py : 1.205668 dz2 : 0.005832 d : 0.078779 dxz : 0.013419 dyz : 0.014201 dx2y2 : 0.016912 dxy : 0.028415 f0 : 0.000836 f : 0.004669 f+1 : 0.000615 f-1 : 0.000461 f+2 : 0.000683 f-2 : 0.000274 f+3 : 0.001318 f-3 : 0.000480 5 B s : 2.788597 s : 2.788597 pz : 0.601892 p : 1.924724 px : 0.608585 py : 0.714247 dz2 : 0.038298 d : 0.144253 dxz : 0.034650 dyz : 0.019512 dx2y2 : 0.026082 dxy : 0.025710 6 N s : 3.372881 s : 3.372881 pz : 1.255701 p : 3.586907 px : 1.168021 py : 1.163185 dz2 : 0.012779 d : 0.080099 dxz : 0.008800 dyz : 0.019178 dx2y2 : 0.016433 dxy : 0.022908 f0 : 0.000597 f : 0.004673 f+1 : 0.000758 f-1 : 0.000382 f+2 : 0.000924 f-2 : 0.000657 f+3 : 0.000701 f-3 : 0.000654 7 C s : 3.493970 s : 3.493970 pz : 0.827238 p : 2.614342 px : 0.789135 py : 0.997970 dz2 : 0.031014 d : 0.152495 dxz : 0.016212 dyz : 0.035727 dx2y2 : 0.028531 dxy : 0.041010 f0 : 0.002065 f : 0.016665 f+1 : 0.002849 f-1 : 0.001070 f+2 : 0.002955 f-2 : 0.001893 f+3 : 0.003290 f-3 : 0.002542 8 N s : 3.310207 s : 3.310207 pz : 1.363791 p : 3.608606 px : 1.281384 py : 0.963431 dz2 : 0.015294 d : 0.091937 dxz : 0.009519 dyz : 0.021401 dx2y2 : 0.018043 dxy : 0.027680 f0 : 0.000561 f : 0.005095 f+1 : 0.000783 f-1 : 0.000619 f+2 : 0.000666 f-2 : 0.000863 f+3 : 0.000674 f-3 : 0.000928 9 C s : 3.279898 s : 3.279898 pz : 0.958900 p : 2.668742 px : 0.863513 py : 0.846329 dz2 : 0.004830 d : 0.047682 dxz : 0.005352 dyz : 0.013190 dx2y2 : 0.012345 dxy : 0.011966 10 C s : 3.208548 s : 3.208548 pz : 0.987259 p : 2.654414 px : 0.934691 py : 0.732464 dz2 : 0.009667 d : 0.049393 dxz : 0.007405 dyz : 0.009109 dx2y2 : 0.011281 dxy : 0.011931 11 N s : 3.377264 s : 3.377264 pz : 1.002437 p : 3.617995 px : 1.416970 py : 1.198588 dz2 : 0.017361 d : 0.078766 dxz : 0.013105 dyz : 0.024976 dx2y2 : 0.009423 dxy : 0.013902 f0 : 0.000907 f : 0.004678 f+1 : 0.000502 f-1 : 0.000879 f+2 : 0.000697 f-2 : 0.000459 f+3 : 0.000678 f-3 : 0.000556 12 C s : 3.543536 s : 3.543536 pz : 0.828055 p : 2.622868 px : 0.791550 py : 1.003263 dz2 : 0.023156 d : 0.150113 dxz : 0.035388 dyz : 0.046186 dx2y2 : 0.016944 dxy : 0.028438 f0 : 0.003244 f : 0.016294 f+1 : 0.003179 f-1 : 0.003474 f+2 : 0.001753 f-2 : 0.000785 f+3 : 0.002217 f-3 : 0.001642 13 N s : 3.306656 s : 3.306656 pz : 1.166042 p : 3.602308 px : 1.458812 py : 0.977455 dz2 : 0.018277 d : 0.092140 dxz : 0.014736 dyz : 0.030980 dx2y2 : 0.010759 dxy : 0.017389 f0 : 0.000528 f : 0.005109 f+1 : 0.000761 f-1 : 0.001329 f+2 : 0.000586 f-2 : 0.000342 f+3 : 0.000806 f-3 : 0.000756 14 C s : 3.274813 s : 3.274813 pz : 0.704477 p : 2.673406 px : 1.117589 py : 0.851339 dz2 : 0.011305 d : 0.047892 dxz : 0.004247 dyz : 0.013579 dx2y2 : 0.008441 dxy : 0.010320 15 C s : 3.186541 s : 3.186541 pz : 0.849517 p : 2.663587 px : 1.059141 py : 0.754930 dz2 : 0.011750 d : 0.049577 dxz : 0.011511 dyz : 0.017186 dx2y2 : 0.005041 dxy : 0.004089 16 Cos : 6.687983 s : 6.687983 pz : 4.164941 p : 12.427334 px : 4.157264 py : 4.105130 dz2 : 1.664249 d : 7.448546 dxz : 1.614246 dyz : 1.319137 dx2y2 : 1.376257 dxy : 1.474656 f0 : 0.000582 f : 0.005809 f+1 : 0.000233 f-1 : 0.001057 f+2 : 0.000880 f-2 : 0.000698 f+3 : 0.001026 f-3 : 0.001333 g0 : 0.000005 g : 0.000060 g+1 : 0.000002 g-1 : 0.000007 g+2 : 0.000008 g-2 : 0.000003 g+3 : 0.000004 g-3 : 0.000008 g+4 : 0.000013 g-4 : 0.000010 17 O s : 3.916331 s : 3.916331 pz : 1.648651 p : 4.854407 px : 1.649758 py : 1.555998 dz2 : 0.001616 d : 0.012981 dxz : 0.000539 dyz : 0.003566 dx2y2 : 0.003710 dxy : 0.003549 f0 : 0.000076 f : 0.000770 f+1 : 0.000015 f-1 : 0.000134 f+2 : 0.000126 f-2 : 0.000029 f+3 : 0.000182 f-3 : 0.000210 18 C s : 3.234812 s : 3.234812 pz : 1.075103 p : 2.967937 px : 1.006400 py : 0.886434 dz2 : 0.013141 d : 0.064079 dxz : 0.011132 dyz : 0.013201 dx2y2 : 0.015339 dxy : 0.011267 19 C s : 2.938343 s : 2.938343 pz : 0.983248 p : 2.959873 px : 0.991798 py : 0.984827 dz2 : 0.005631 d : 0.025937 dxz : 0.005986 dyz : 0.003721 dx2y2 : 0.006032 dxy : 0.004567 20 C s : 2.944060 s : 2.944060 pz : 0.937928 p : 2.934850 px : 1.074506 py : 0.922416 dz2 : 0.005683 d : 0.024876 dxz : 0.005685 dyz : 0.004663 dx2y2 : 0.005300 dxy : 0.003546 21 C s : 2.946586 s : 2.946586 pz : 0.951881 p : 2.921689 px : 1.059641 py : 0.910167 dz2 : 0.006684 d : 0.024786 dxz : 0.004048 dyz : 0.004046 dx2y2 : 0.006187 dxy : 0.003822 22 C s : 3.233038 s : 3.233038 pz : 1.048486 p : 2.967001 px : 0.998549 py : 0.919965 dz2 : 0.011669 d : 0.064117 dxz : 0.013280 dyz : 0.012162 dx2y2 : 0.011339 dxy : 0.015667 23 C s : 2.938426 s : 2.938426 pz : 0.985808 p : 2.957479 px : 0.991477 py : 0.980194 dz2 : 0.006323 d : 0.025907 dxz : 0.005771 dyz : 0.003701 dx2y2 : 0.003191 dxy : 0.006920 24 C s : 2.944255 s : 2.944255 pz : 1.007431 p : 2.925402 px : 1.003865 py : 0.914105 dz2 : 0.004450 d : 0.024798 dxz : 0.006703 dyz : 0.003758 dx2y2 : 0.003684 dxy : 0.006203 25 C s : 2.949872 s : 2.949872 pz : 0.983820 p : 2.940895 px : 1.032924 py : 0.924151 dz2 : 0.004619 d : 0.024917 dxz : 0.007043 dyz : 0.004291 dx2y2 : 0.002532 dxy : 0.006432 26 C s : 3.236500 s : 3.236500 pz : 0.961071 p : 2.967673 px : 1.065909 py : 0.940693 dz2 : 0.012398 d : 0.064039 dxz : 0.009607 dyz : 0.015000 dx2y2 : 0.012779 dxy : 0.014255 27 C s : 2.936625 s : 2.936625 pz : 1.075897 p : 2.932814 px : 0.930000 py : 0.926916 dz2 : 0.006215 d : 0.024980 dxz : 0.002704 dyz : 0.004739 dx2y2 : 0.004332 dxy : 0.006990 28 C s : 2.955197 s : 2.955197 pz : 1.087158 p : 2.930641 px : 0.922136 py : 0.921348 dz2 : 0.005562 d : 0.024652 dxz : 0.002284 dyz : 0.005676 dx2y2 : 0.005380 dxy : 0.005750 29 C s : 2.940017 s : 2.940017 pz : 0.995366 p : 2.955290 px : 0.982425 py : 0.977498 dz2 : 0.006084 d : 0.025909 dxz : 0.004986 dyz : 0.005777 dx2y2 : 0.003220 dxy : 0.005842 30 H s : 0.969838 s : 0.969838 pz : 0.005559 p : 0.024015 px : 0.005075 py : 0.013380 31 H s : 0.965309 s : 0.965309 pz : 0.012706 p : 0.023982 px : 0.004235 py : 0.007042 32 H s : 0.983518 s : 0.983518 pz : 0.008120 p : 0.023958 px : 0.008259 py : 0.007578 33 H s : 0.991921 s : 0.991921 pz : 0.004342 p : 0.023995 px : 0.006667 py : 0.012986 34 H s : 0.890894 s : 0.890894 pz : 0.004929 p : 0.026326 px : 0.016441 py : 0.004956 35 H s : 0.984856 s : 0.984856 pz : 0.012302 p : 0.023999 px : 0.005186 py : 0.006510 36 H s : 0.884734 s : 0.884734 pz : 0.006779 p : 0.026964 px : 0.015214 py : 0.004971 37 H s : 0.994484 s : 0.994484 pz : 0.005263 p : 0.024060 px : 0.005854 py : 0.012943 38 H s : 0.962622 s : 0.962622 pz : 0.011881 p : 0.024012 px : 0.005384 py : 0.006747 39 H s : 0.962331 s : 0.962331 pz : 0.005978 p : 0.024041 px : 0.009258 py : 0.008805 40 H s : 0.971781 s : 0.971781 pz : 0.005353 p : 0.024070 px : 0.006492 py : 0.012225 41 H s : 0.985419 s : 0.985419 pz : 0.011444 p : 0.023976 px : 0.006499 py : 0.006034 42 H s : 0.993817 s : 0.993817 pz : 0.005966 p : 0.024029 px : 0.006297 py : 0.011765 43 H s : 0.979705 s : 0.979705 pz : 0.006327 p : 0.023858 px : 0.008858 py : 0.008673 44 H s : 0.990630 s : 0.990630 pz : 0.004566 p : 0.023896 px : 0.007527 py : 0.011803 45 H s : 0.879769 s : 0.879769 pz : 0.008105 p : 0.026189 px : 0.012813 py : 0.005270 46 H s : 0.990619 s : 0.990619 pz : 0.007698 p : 0.023998 px : 0.004953 py : 0.011347 47 H s : 0.982970 s : 0.982970 pz : 0.005621 p : 0.023891 px : 0.009446 py : 0.008824 48 H s : 0.994696 s : 0.994696 pz : 0.008212 p : 0.024144 px : 0.004985 py : 0.010946 49 H s : 0.880007 s : 0.880007 pz : 0.017537 p : 0.027171 px : 0.004298 py : 0.005336 50 H s : 0.964569 s : 0.964569 pz : 0.004559 p : 0.024047 px : 0.010082 py : 0.009407 51 H s : 0.963415 s : 0.963415 pz : 0.005388 p : 0.024064 px : 0.012046 py : 0.006630 52 H s : 0.970656 s : 0.970656 pz : 0.006543 p : 0.024082 px : 0.006087 py : 0.011452 53 H s : 0.963104 s : 0.963104 pz : 0.008428 p : 0.024077 px : 0.008144 py : 0.007505 54 H s : 0.981643 s : 0.981643 pz : 0.006038 p : 0.023989 px : 0.011883 py : 0.006068 55 H s : 0.892767 s : 0.892767 pz : 0.010930 p : 0.026624 px : 0.010733 py : 0.004961 56 C s : 3.128318 s : 3.128318 pz : 0.930782 p : 2.856249 px : 0.924346 py : 1.001120 dz2 : 0.007140 d : 0.032801 dxz : 0.005435 dyz : 0.008414 dx2y2 : 0.005154 dxy : 0.006658 57 C s : 3.193518 s : 3.193518 pz : 0.968456 p : 2.814615 px : 0.960897 py : 0.885262 dz2 : 0.006149 d : 0.034360 dxz : 0.004528 dyz : 0.010672 dx2y2 : 0.006023 dxy : 0.006987 58 C s : 3.152883 s : 3.152883 pz : 0.877002 p : 2.793582 px : 0.953931 py : 0.962649 dz2 : 0.005902 d : 0.034212 dxz : 0.004029 dyz : 0.009376 dx2y2 : 0.006968 dxy : 0.007937 59 C s : 3.160453 s : 3.160453 pz : 0.979206 p : 2.822931 px : 0.999067 py : 0.844658 dz2 : 0.008376 d : 0.034246 dxz : 0.005671 dyz : 0.007807 dx2y2 : 0.007473 dxy : 0.004918 60 C s : 3.152318 s : 3.152318 pz : 0.918864 p : 2.795732 px : 0.944965 py : 0.931902 dz2 : 0.006415 d : 0.034216 dxz : 0.004596 dyz : 0.009911 dx2y2 : 0.005660 dxy : 0.007634 61 C s : 3.193717 s : 3.193717 pz : 0.936362 p : 2.818200 px : 0.962710 py : 0.919128 dz2 : 0.005959 d : 0.034360 dxz : 0.004477 dyz : 0.008248 dx2y2 : 0.008000 dxy : 0.007675 62 H s : 0.963370 s : 0.963370 pz : 0.008056 p : 0.023927 px : 0.007665 py : 0.008206 63 H s : 1.009652 s : 1.009652 pz : 0.011427 p : 0.023414 px : 0.007165 py : 0.004823 64 H s : 1.005805 s : 1.005805 pz : 0.004684 p : 0.023500 px : 0.004704 py : 0.014112 65 H s : 1.006365 s : 1.006365 pz : 0.007673 p : 0.023378 px : 0.008034 py : 0.007672 66 H s : 0.963211 s : 0.963211 pz : 0.011236 p : 0.024077 px : 0.007663 py : 0.005178 67 H s : 1.025611 s : 1.025611 pz : 0.007223 p : 0.025606 px : 0.014797 py : 0.003587 68 H s : 1.005718 s : 1.005718 pz : 0.006285 p : 0.025595 px : 0.004212 py : 0.015099 69 H s : 1.027075 s : 1.027075 pz : 0.010153 p : 0.025569 px : 0.011421 py : 0.003994 70 H s : 0.994023 s : 0.994023 pz : 0.005341 p : 0.025709 px : 0.004507 py : 0.015861 71 H s : 1.025801 s : 1.025801 pz : 0.014565 p : 0.025573 px : 0.006671 py : 0.004336 72 H s : 1.006381 s : 1.006381 pz : 0.003469 p : 0.025628 px : 0.006966 py : 0.015193 73 H s : 0.893207 s : 0.893207 pz : 0.016346 p : 0.026210 px : 0.004222 py : 0.005642 SPIN 0 C s : 0.043545 s : 0.043545 pz : -0.020551 p : 0.010398 px : 0.004595 py : 0.026355 dz2 : -0.000244 d : -0.000197 dxz : -0.000136 dyz : -0.000357 dx2y2 : 0.000720 dxy : -0.000179 f0 : 0.000011 f : 0.000405 f+1 : 0.000013 f-1 : 0.000008 f+2 : 0.000041 f-2 : 0.000042 f+3 : 0.000113 f-3 : 0.000177 1 N s : -0.009656 s : -0.009656 pz : -0.013386 p : -0.017824 px : -0.005187 py : 0.000749 dz2 : -0.000029 d : 0.001136 dxz : -0.000109 dyz : 0.000037 dx2y2 : 0.000581 dxy : 0.000657 f0 : 0.000017 f : 0.000070 f+1 : 0.000011 f-1 : 0.000008 f+2 : -0.000004 f-2 : 0.000003 f+3 : 0.000022 f-3 : 0.000013 2 C s : 0.000453 s : 0.000453 pz : -0.002952 p : 0.000285 px : 0.000384 py : 0.002854 dz2 : 0.000015 d : -0.000053 dxz : -0.000003 dyz : -0.000196 dx2y2 : 0.000081 dxy : 0.000050 3 C s : 0.001032 s : 0.001032 pz : -0.001191 p : 0.002469 px : 0.003353 py : 0.000307 dz2 : -0.000003 d : -0.000159 dxz : -0.000189 dyz : 0.000001 dx2y2 : -0.000001 dxy : 0.000032 4 N s : -0.002256 s : -0.002256 pz : -0.012790 p : -0.014839 px : -0.004067 py : 0.002018 dz2 : 0.000018 d : 0.000811 dxz : 0.000066 dyz : -0.000210 dx2y2 : -0.000040 dxy : 0.000978 f0 : 0.000011 f : 0.000041 f+1 : 0.000006 f-1 : 0.000005 f+2 : -0.000003 f-2 : 0.000002 f+3 : 0.000014 f-3 : 0.000004 5 B s : 0.009143 s : 0.009143 pz : 0.001084 p : 0.016830 px : 0.000933 py : 0.014812 dz2 : -0.000367 d : -0.001011 dxz : -0.000582 dyz : -0.000025 dx2y2 : -0.000007 dxy : -0.000029 6 N s : -0.001570 s : -0.001570 pz : -0.009478 p : -0.013567 px : -0.007596 py : 0.003507 dz2 : 0.000024 d : 0.000962 dxz : 0.000064 dyz : 0.000307 dx2y2 : 0.000029 dxy : 0.000539 f0 : 0.000004 f : 0.000045 f+1 : 0.000008 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000013 f+3 : 0.000008 f-3 : 0.000004 7 C s : 0.049333 s : 0.049333 pz : -0.012748 p : 0.011646 px : -0.004485 py : 0.028879 dz2 : -0.001189 d : -0.000288 dxz : 0.001470 dyz : -0.000097 dx2y2 : 0.000159 dxy : -0.000631 f0 : -0.000002 f : 0.000487 f+1 : 0.000052 f-1 : 0.000012 f+2 : 0.000120 f-2 : 0.000140 f+3 : 0.000116 f-3 : 0.000049 8 N s : -0.011909 s : -0.011909 pz : -0.010709 p : -0.018147 px : -0.007633 py : 0.000196 dz2 : 0.000013 d : 0.001403 dxz : 0.000047 dyz : 0.000417 dx2y2 : 0.000056 dxy : 0.000870 f0 : 0.000009 f : 0.000080 f+1 : 0.000015 f-1 : 0.000004 f+2 : 0.000007 f-2 : 0.000022 f+3 : 0.000006 f-3 : 0.000019 9 C s : 0.000086 s : 0.000086 pz : -0.002861 p : -0.001246 px : -0.001944 py : 0.003559 dz2 : -0.000005 d : -0.000019 dxz : 0.000052 dyz : -0.000073 dx2y2 : 0.000019 dxy : -0.000011 10 C s : 0.001755 s : 0.001755 pz : 0.001660 p : 0.004774 px : 0.002103 py : 0.001011 dz2 : -0.000165 d : -0.000192 dxz : -0.000009 dyz : 0.000015 dx2y2 : -0.000038 dxy : 0.000004 11 N s : -0.002662 s : -0.002662 pz : -0.004053 p : -0.015357 px : -0.012846 py : 0.001542 dz2 : 0.000119 d : 0.000826 dxz : 0.000046 dyz : 0.000882 dx2y2 : -0.000027 dxy : -0.000193 f0 : 0.000007 f : 0.000041 f+1 : 0.000001 f-1 : 0.000009 f+2 : 0.000011 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000005 12 C s : 0.049989 s : 0.049989 pz : 0.000779 p : 0.008831 px : -0.015998 py : 0.024051 dz2 : 0.001493 d : -0.000041 dxz : -0.000967 dyz : 0.000144 dx2y2 : 0.000342 dxy : -0.001053 f0 : 0.000178 f : 0.000416 f+1 : 0.000019 f-1 : 0.000169 f+2 : 0.000073 f-2 : -0.000031 f+3 : 0.000010 f-3 : -0.000001 13 N s : -0.010096 s : -0.010096 pz : -0.004331 p : -0.018221 px : -0.013248 py : -0.000642 dz2 : 0.000074 d : 0.001166 dxz : -0.000092 dyz : 0.001128 dx2y2 : 0.000019 dxy : 0.000038 f0 : 0.000003 f : 0.000071 f+1 : 0.000012 f-1 : 0.000032 f+2 : 0.000009 f-2 : -0.000001 f+3 : 0.000009 f-3 : 0.000007 14 C s : 0.000430 s : 0.000430 pz : -0.000079 p : 0.000423 px : -0.002224 py : 0.002726 dz2 : 0.000049 d : -0.000056 dxz : 0.000009 dyz : 0.000095 dx2y2 : -0.000035 dxy : -0.000174 15 C s : 0.001079 s : 0.001079 pz : 0.003030 p : 0.002435 px : -0.001260 py : 0.000665 dz2 : 0.000004 d : -0.000160 dxz : -0.000199 dyz : 0.000010 dx2y2 : 0.000021 dxy : 0.000004 16 Cos : 0.013847 s : 0.013847 pz : -0.006317 p : 0.075552 px : -0.000690 py : 0.082560 dz2 : 0.245180 d : 2.105814 dxz : 0.244953 dyz : 0.587210 dx2y2 : 0.554482 dxy : 0.473990 f0 : 0.000058 f : 0.000232 f+1 : 0.000016 f-1 : -0.000013 f+2 : 0.000053 f-2 : 0.000000 f+3 : 0.000110 f-3 : 0.000008 g0 : 0.000002 g : 0.000016 g+1 : 0.000001 g-1 : 0.000002 g+2 : 0.000001 g-2 : 0.000000 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000003 g-4 : 0.000002 17 O s : 0.018857 s : 0.018857 pz : 0.237376 p : 0.708439 px : 0.236958 py : 0.234105 dz2 : -0.000144 d : -0.001341 dxz : -0.000029 dyz : -0.000394 dx2y2 : -0.000401 dxy : -0.000373 f0 : 0.000006 f : 0.000050 f+1 : 0.000002 f-1 : 0.000009 f+2 : 0.000010 f-2 : 0.000000 f+3 : 0.000016 f-3 : 0.000008 18 C s : -0.000057 s : -0.000057 pz : 0.000378 p : 0.000762 px : 0.000369 py : 0.000015 dz2 : 0.000004 d : -0.000186 dxz : -0.000013 dyz : -0.000172 dx2y2 : 0.000002 dxy : -0.000006 19 C s : 0.000117 s : 0.000117 pz : 0.000007 p : 0.000209 px : 0.000148 py : 0.000054 dz2 : -0.000002 d : -0.000009 dxz : -0.000001 dyz : -0.000006 dx2y2 : 0.000002 dxy : -0.000003 20 C s : 0.000142 s : 0.000142 pz : -0.001694 p : -0.002310 px : -0.000523 py : -0.000094 dz2 : 0.000004 d : 0.000012 dxz : -0.000002 dyz : 0.000001 dx2y2 : -0.000010 dxy : 0.000018 21 C s : 0.000231 s : 0.000231 pz : -0.000215 p : -0.001572 px : -0.001331 py : -0.000026 dz2 : 0.000002 d : 0.000028 dxz : -0.000003 dyz : 0.000004 dx2y2 : -0.000007 dxy : 0.000032 22 C s : -0.000462 s : -0.000462 pz : 0.000396 p : 0.000714 px : 0.000195 py : 0.000123 dz2 : -0.000007 d : -0.000188 dxz : -0.000005 dyz : -0.000103 dx2y2 : -0.000028 dxy : -0.000046 23 C s : 0.000168 s : 0.000168 pz : 0.000087 p : 0.000279 px : 0.000165 py : 0.000027 dz2 : -0.000002 d : -0.000008 dxz : -0.000000 dyz : -0.000004 dx2y2 : 0.000002 dxy : -0.000004 24 C s : 0.000274 s : 0.000274 pz : -0.000118 p : -0.001684 px : -0.001158 py : -0.000408 dz2 : -0.000000 d : 0.000022 dxz : -0.000004 dyz : 0.000010 dx2y2 : -0.000008 dxy : 0.000025 25 C s : 0.000070 s : 0.000070 pz : -0.001572 p : -0.001814 px : -0.000088 py : -0.000154 dz2 : 0.000003 d : 0.000019 dxz : -0.000004 dyz : 0.000009 dx2y2 : -0.000006 dxy : 0.000016 26 C s : -0.000233 s : -0.000233 pz : 0.000178 p : 0.000797 px : 0.000321 py : 0.000298 dz2 : 0.000000 d : -0.000191 dxz : -0.000043 dyz : 0.000004 dx2y2 : -0.000022 dxy : -0.000130 27 C s : -0.000038 s : -0.000038 pz : -0.000843 p : -0.001734 px : -0.000728 py : -0.000163 dz2 : -0.000007 d : 0.000020 dxz : 0.000003 dyz : 0.000025 dx2y2 : -0.000001 dxy : 0.000001 28 C s : 0.000511 s : 0.000511 pz : -0.000617 p : -0.002155 px : -0.000630 py : -0.000909 dz2 : -0.000011 d : 0.000019 dxz : -0.000000 dyz : 0.000028 dx2y2 : -0.000003 dxy : 0.000004 29 C s : 0.000144 s : 0.000144 pz : 0.000238 p : 0.000230 px : -0.000018 py : 0.000010 dz2 : -0.000000 d : -0.000009 dxz : 0.000000 dyz : 0.000001 dx2y2 : -0.000001 dxy : -0.000009 30 H s : 0.000016 s : 0.000016 pz : -0.000000 p : -0.000002 px : 0.000000 py : -0.000002 31 H s : -0.000158 s : -0.000158 pz : -0.000000 p : 0.000002 px : 0.000001 py : 0.000001 32 H s : -0.000144 s : -0.000144 pz : -0.000003 p : -0.000018 px : -0.000018 py : 0.000003 33 H s : 0.000196 s : 0.000196 pz : -0.000009 p : -0.000031 px : -0.000021 py : -0.000002 34 H s : -0.001715 s : -0.001715 pz : -0.000008 p : -0.000163 px : -0.000228 py : 0.000073 35 H s : -0.000193 s : -0.000193 pz : -0.000004 p : -0.000012 px : -0.000011 py : 0.000003 36 H s : -0.001000 s : -0.001000 pz : -0.000072 p : -0.000119 px : -0.000167 py : 0.000120 37 H s : 0.000150 s : 0.000150 pz : 0.000001 p : -0.000023 px : -0.000023 py : -0.000000 38 H s : -0.000129 s : -0.000129 pz : -0.000000 p : 0.000002 px : 0.000001 py : 0.000000 39 H s : -0.000141 s : -0.000141 pz : 0.000001 p : 0.000002 px : 0.000000 py : 0.000001 40 H s : 0.000043 s : 0.000043 pz : 0.000000 p : -0.000001 px : 0.000000 py : -0.000001 41 H s : -0.000155 s : -0.000155 pz : -0.000008 p : -0.000014 px : -0.000006 py : 0.000000 42 H s : 0.000187 s : 0.000187 pz : -0.000005 p : -0.000025 px : -0.000018 py : -0.000002 43 H s : -0.000111 s : -0.000111 pz : -0.000005 p : -0.000014 px : -0.000010 py : 0.000001 44 H s : 0.000191 s : 0.000191 pz : -0.000015 p : -0.000026 px : -0.000010 py : -0.000001 45 H s : -0.001113 s : -0.001113 pz : -0.000048 p : -0.000130 px : -0.000161 py : 0.000080 46 H s : 0.000135 s : 0.000135 pz : -0.000021 p : -0.000021 px : 0.000000 py : -0.000000 47 H s : -0.000148 s : -0.000148 pz : -0.000012 p : -0.000012 px : -0.000001 py : 0.000001 48 H s : 0.000182 s : 0.000182 pz : -0.000031 p : -0.000036 px : -0.000000 py : -0.000005 49 H s : -0.001511 s : -0.001511 pz : -0.000256 p : -0.000163 px : -0.000017 py : 0.000110 50 H s : -0.000166 s : -0.000166 pz : 0.000002 p : 0.000002 px : -0.000000 py : 0.000001 51 H s : -0.000096 s : -0.000096 pz : 0.000001 p : 0.000001 px : -0.000000 py : 0.000000 52 H s : 0.000022 s : 0.000022 pz : 0.000001 p : -0.000002 px : -0.000001 py : -0.000002 53 H s : -0.000077 s : -0.000077 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000000 54 H s : -0.000108 s : -0.000108 pz : -0.000016 p : -0.000018 px : 0.000000 py : -0.000002 55 H s : -0.001398 s : -0.001398 pz : -0.000134 p : -0.000120 px : -0.000091 py : 0.000105 56 C s : -0.000108 s : -0.000108 pz : 0.000033 p : 0.000163 px : 0.000041 py : 0.000089 dz2 : -0.000001 d : 0.000001 dxz : -0.000004 dyz : 0.000002 dx2y2 : -0.000001 dxy : 0.000005 57 C s : 0.000008 s : 0.000008 pz : -0.000013 p : 0.000027 px : 0.000055 py : -0.000014 dz2 : -0.000001 d : -0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 58 C s : 0.000000 s : 0.000000 pz : -0.000036 p : -0.000075 px : -0.000055 py : 0.000016 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000001 59 C s : 0.000011 s : 0.000011 pz : 0.000014 p : 0.000043 px : 0.000024 py : 0.000005 dz2 : -0.000001 d : -0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 60 C s : -0.000002 s : -0.000002 pz : -0.000036 p : -0.000080 px : -0.000057 py : 0.000013 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 61 C s : 0.000007 s : 0.000007 pz : 0.000042 p : 0.000039 px : -0.000002 py : -0.000002 dz2 : 0.000000 d : -0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000001 62 H s : 0.000051 s : 0.000051 pz : -0.000000 p : 0.000001 px : 0.000000 py : 0.000000 63 H s : 0.000009 s : 0.000009 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 64 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 65 H s : 0.000010 s : 0.000010 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 66 H s : 0.000037 s : 0.000037 pz : 0.000001 p : 0.000001 px : -0.000000 py : -0.000000 67 H s : 0.002606 s : 0.002606 pz : -0.000029 p : 0.000000 px : -0.000019 py : 0.000047 68 H s : 0.001495 s : 0.001495 pz : -0.000014 p : 0.000010 px : 0.000034 py : -0.000010 69 H s : 0.002916 s : 0.002916 pz : -0.000038 p : -0.000015 px : -0.000032 py : 0.000055 70 H s : 0.001185 s : 0.001185 pz : 0.000013 p : 0.000029 px : 0.000024 py : -0.000008 71 H s : 0.002619 s : 0.002619 pz : -0.000023 p : -0.000001 px : -0.000019 py : 0.000041 72 H s : 0.001525 s : 0.001525 pz : 0.000037 p : 0.000011 px : -0.000016 py : -0.000011 73 H s : -0.001183 s : -0.001183 pz : -0.000169 p : -0.000117 px : -0.000025 py : 0.000077 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.376157 0.040938 1 N : -0.324375 -0.006071 2 C : 0.210927 0.000391 3 C : 0.236779 0.001179 4 N : -0.221614 -0.008768 5 B : 0.218641 -0.000371 6 N : -0.214322 -0.007816 7 C : -0.382506 0.048251 8 N : -0.323468 -0.004348 9 C : 0.206724 -0.000900 10 C : 0.242752 0.002722 11 N : -0.220520 -0.008939 12 C : -0.377123 0.041091 13 N : -0.323936 -0.006238 14 C : 0.209232 0.000457 15 C : 0.237608 0.001184 16 Co: -0.705221 2.237610 17 O : -0.448807 0.683706 18 C : 0.190590 0.000885 19 C : -0.045022 0.000089 20 C : -0.022711 -0.002748 21 C : -0.017501 -0.002260 22 C : 0.191245 0.000943 23 C : -0.044760 0.000143 24 C : -0.019432 -0.002321 25 C : -0.023238 -0.002314 26 C : 0.190924 0.000955 27 C : -0.020441 -0.002185 28 C : -0.022444 -0.002894 29 C : -0.044629 0.000101 30 H : 0.026915 0.000014 31 H : 0.023838 -0.000080 32 H : 0.019116 -0.000074 33 H : 0.017175 0.000043 34 H : 0.075392 -0.001757 35 H : 0.020378 -0.000056 36 H : 0.082465 -0.001596 37 H : 0.016367 0.000106 38 H : 0.023185 -0.000062 39 H : 0.022536 -0.000063 40 H : 0.026442 0.000040 41 H : 0.020057 -0.000069 42 H : 0.016298 0.000098 43 H : 0.021018 -0.000056 44 H : 0.016990 0.000080 45 H : 0.078720 -0.001747 46 H : 0.017418 0.000067 47 H : 0.020471 -0.000063 48 H : 0.016268 0.000072 49 H : 0.080060 -0.001551 50 H : 0.022727 -0.000081 51 H : 0.021995 -0.000040 52 H : 0.026605 0.000021 53 H : 0.020734 -0.000028 54 H : 0.019827 -0.000039 55 H : 0.080437 -0.001693 56 C : 0.007830 -0.000066 57 C : -0.020576 0.000045 58 C : -0.049201 -0.000060 59 C : -0.054596 0.000031 60 C : -0.049406 -0.000062 61 C : -0.021130 0.000052 62 H : 0.033028 0.000013 63 H : 0.019940 0.000002 64 H : 0.018736 0.000001 65 H : 0.020544 0.000002 66 H : 0.032641 0.000010 67 H : 0.028983 0.001639 68 H : 0.034280 0.000916 69 H : 0.028603 0.001796 70 H : 0.039168 0.000825 71 H : 0.028786 0.001681 72 H : 0.034237 0.000929 73 H : 0.077509 -0.001710 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.879373 s : 2.879373 pz : 0.804460 p : 2.825406 px : 1.025240 py : 0.995706 dz2 : 0.063591 d : 0.572560 dxz : 0.093064 dyz : 0.095254 dx2y2 : 0.177790 dxy : 0.142862 f0 : 0.007468 f : 0.098818 f+1 : 0.008021 f-1 : 0.006771 f+2 : 0.020895 f-2 : 0.004624 f+3 : 0.029205 f-3 : 0.021833 1 N s : 3.051199 s : 3.051199 pz : 1.394590 p : 3.896946 px : 1.276548 py : 1.225808 dz2 : 0.026951 d : 0.350587 dxz : 0.048693 dyz : 0.050177 dx2y2 : 0.104697 dxy : 0.120068 f0 : 0.002147 f : 0.025643 f+1 : 0.001945 f-1 : 0.002702 f+2 : 0.002795 f-2 : 0.003468 f+3 : 0.005470 f-3 : 0.007116 2 C s : 2.761243 s : 2.761243 pz : 1.046521 p : 2.914485 px : 0.959175 py : 0.908788 dz2 : 0.007450 d : 0.113345 dxz : 0.006794 dyz : 0.025137 dx2y2 : 0.034215 dxy : 0.039748 3 C s : 2.755928 s : 2.755928 pz : 1.012326 p : 2.891119 px : 0.892597 py : 0.986196 dz2 : 0.009360 d : 0.116174 dxz : 0.022999 dyz : 0.007136 dx2y2 : 0.036645 dxy : 0.040035 4 N s : 3.049878 s : 3.049878 pz : 1.333980 p : 3.859620 px : 1.250851 py : 1.274788 dz2 : 0.023076 d : 0.289515 dxz : 0.039266 dyz : 0.041955 dx2y2 : 0.081529 dxy : 0.103690 f0 : 0.001664 f : 0.022602 f+1 : 0.002242 f-1 : 0.001805 f+2 : 0.004028 f-2 : 0.001361 f+3 : 0.008414 f-3 : 0.003087 5 B s : 2.488889 s : 2.488889 pz : 0.610946 p : 1.963328 px : 0.609764 py : 0.742618 dz2 : 0.087932 d : 0.329142 dxz : 0.074066 dyz : 0.040681 dx2y2 : 0.075087 dxy : 0.051376 6 N s : 3.046895 s : 3.046895 pz : 1.300380 p : 3.853820 px : 1.290215 py : 1.263225 dz2 : 0.040222 d : 0.291126 dxz : 0.034919 dyz : 0.067933 dx2y2 : 0.064996 dxy : 0.083056 f0 : 0.002595 f : 0.022482 f+1 : 0.002890 f-1 : 0.002096 f+2 : 0.004050 f-2 : 0.003013 f+3 : 0.004039 f-3 : 0.003799 7 C s : 2.874452 s : 2.874452 pz : 0.887225 p : 2.825037 px : 0.901543 py : 1.036269 dz2 : 0.102241 d : 0.582923 dxz : 0.097526 dyz : 0.105434 dx2y2 : 0.151885 dxy : 0.125837 f0 : 0.011577 f : 0.100094 f+1 : 0.013176 f-1 : 0.007594 f+2 : 0.018003 f-2 : 0.011276 f+3 : 0.019429 f-3 : 0.019039 8 N s : 3.049431 s : 3.049431 pz : 1.351228 p : 3.897767 px : 1.317852 py : 1.228688 dz2 : 0.053233 d : 0.350566 dxz : 0.039885 dyz : 0.076502 dx2y2 : 0.078425 dxy : 0.102521 f0 : 0.002712 f : 0.025704 f+1 : 0.001768 f-1 : 0.003799 f+2 : 0.003106 f-2 : 0.004176 f+3 : 0.003645 f-3 : 0.006499 9 C s : 2.761441 s : 2.761441 pz : 1.015764 p : 2.918920 px : 1.014439 py : 0.888718 dz2 : 0.009388 d : 0.112914 dxz : 0.013593 dyz : 0.030201 dx2y2 : 0.028054 dxy : 0.031678 10 C s : 2.757224 s : 2.757224 pz : 0.960615 p : 2.884637 px : 0.952552 py : 0.971470 dz2 : 0.022011 d : 0.115387 dxz : 0.017335 dyz : 0.019552 dx2y2 : 0.029707 dxy : 0.026782 11 N s : 3.049493 s : 3.049493 pz : 1.262569 p : 3.859028 px : 1.334912 py : 1.261547 dz2 : 0.069130 d : 0.289378 dxz : 0.036697 dyz : 0.100253 dx2y2 : 0.040150 dxy : 0.043149 f0 : 0.005092 f : 0.022621 f+1 : 0.002395 f-1 : 0.005370 f+2 : 0.003384 f-2 : 0.002831 f+3 : 0.001673 f-3 : 0.001876 12 C s : 2.878580 s : 2.878580 pz : 0.980797 p : 2.825416 px : 0.797620 py : 1.046999 dz2 : 0.161317 d : 0.574144 dxz : 0.104710 dyz : 0.144981 dx2y2 : 0.077465 dxy : 0.085671 f0 : 0.021698 f : 0.098984 f+1 : 0.016982 f-1 : 0.025853 f+2 : 0.009276 f-2 : 0.004383 f+3 : 0.010990 f-3 : 0.009801 13 N s : 3.050900 s : 3.050900 pz : 1.270505 p : 3.897289 px : 1.393070 py : 1.233713 dz2 : 0.077014 d : 0.350103 dxz : 0.048165 dyz : 0.126305 dx2y2 : 0.046266 dxy : 0.052353 f0 : 0.002798 f : 0.025644 f+1 : 0.002594 f-1 : 0.008414 f+2 : 0.002519 f-2 : 0.002159 f+3 : 0.003628 f-3 : 0.003532 14 C s : 2.761255 s : 2.761255 pz : 0.985381 p : 2.916165 px : 1.042717 py : 0.888067 dz2 : 0.028127 d : 0.113349 dxz : 0.007117 dyz : 0.037189 dx2y2 : 0.018297 dxy : 0.022618 15 C s : 2.755829 s : 2.755829 pz : 0.913208 p : 2.890371 px : 1.012120 py : 0.965043 dz2 : 0.031726 d : 0.116192 dxz : 0.025826 dyz : 0.039659 dx2y2 : 0.012027 dxy : 0.006953 16 Cos : 6.312675 s : 6.312675 pz : 4.382982 p : 13.115557 px : 4.384290 py : 4.348285 dz2 : 1.747594 d : 8.262312 dxz : 1.752247 dyz : 1.575682 dx2y2 : 1.528405 dxy : 1.658384 f0 : 0.001427 f : 0.014568 f+1 : 0.000529 f-1 : 0.002811 f+2 : 0.001924 f-2 : 0.001992 f+3 : 0.002068 f-3 : 0.003818 g0 : 0.000010 g : 0.000110 g+1 : 0.000003 g-1 : 0.000011 g+2 : 0.000018 g-2 : 0.000005 g+3 : 0.000006 g-3 : 0.000014 g+4 : 0.000026 g-4 : 0.000017 17 O s : 3.656929 s : 3.656929 pz : 1.595381 p : 4.759745 px : 1.597040 py : 1.567324 dz2 : 0.003897 d : 0.030149 dxz : 0.000883 dyz : 0.007704 dx2y2 : 0.010108 dxy : 0.007556 f0 : 0.000191 f : 0.001984 f+1 : 0.000032 f-1 : 0.000353 f+2 : 0.000315 f-2 : 0.000089 f+3 : 0.000447 f-3 : 0.000557 18 C s : 2.777904 s : 2.777904 pz : 1.040453 p : 2.890301 px : 0.994154 py : 0.855695 dz2 : 0.028078 d : 0.141205 dxz : 0.024475 dyz : 0.030400 dx2y2 : 0.034729 dxy : 0.023522 19 C s : 2.843578 s : 2.843578 pz : 1.051921 p : 3.130942 px : 1.020438 py : 1.058583 dz2 : 0.014970 d : 0.070502 dxz : 0.016063 dyz : 0.010502 dx2y2 : 0.017699 dxy : 0.011268 20 C s : 2.840361 s : 2.840361 pz : 1.003755 p : 3.114448 px : 1.081795 py : 1.028898 dz2 : 0.016851 d : 0.067902 dxz : 0.014236 dyz : 0.013048 dx2y2 : 0.014276 dxy : 0.009491 21 C s : 2.839668 s : 2.839668 pz : 1.023327 p : 3.110159 px : 1.068196 py : 1.018636 dz2 : 0.017385 d : 0.067674 dxz : 0.011814 dyz : 0.011472 dx2y2 : 0.016427 dxy : 0.010576 22 C s : 2.777423 s : 2.777423 pz : 1.023614 p : 2.889930 px : 0.982046 py : 0.884271 dz2 : 0.023677 d : 0.141402 dxz : 0.033014 dyz : 0.026737 dx2y2 : 0.023796 dxy : 0.034178 23 C s : 2.843203 s : 2.843203 pz : 1.040278 p : 3.131029 px : 1.032514 py : 1.058237 dz2 : 0.016142 d : 0.070527 dxz : 0.016863 dyz : 0.010058 dx2y2 : 0.008819 dxy : 0.018645 24 C s : 2.840026 s : 2.840026 pz : 1.049411 p : 3.111703 px : 1.048164 py : 1.014128 dz2 : 0.011562 d : 0.067703 dxz : 0.018554 dyz : 0.010158 dx2y2 : 0.009319 dxy : 0.018110 25 C s : 2.840578 s : 2.840578 pz : 1.025322 p : 3.115002 px : 1.055927 py : 1.033753 dz2 : 0.013173 d : 0.067658 dxz : 0.018842 dyz : 0.011730 dx2y2 : 0.006489 dxy : 0.017423 26 C s : 2.777884 s : 2.777884 pz : 0.952831 p : 2.889919 px : 1.037588 py : 0.899500 dz2 : 0.033328 d : 0.141273 dxz : 0.017741 dyz : 0.029664 dx2y2 : 0.025746 dxy : 0.034795 27 C s : 2.839613 s : 2.839613 pz : 1.081380 p : 3.112923 px : 0.996831 py : 1.034712 dz2 : 0.016615 d : 0.067905 dxz : 0.007190 dyz : 0.012793 dx2y2 : 0.012122 dxy : 0.019185 28 C s : 2.840897 s : 2.840897 pz : 1.086577 p : 3.114033 px : 1.011961 py : 1.015494 dz2 : 0.015452 d : 0.067514 dxz : 0.005555 dyz : 0.015063 dx2y2 : 0.014045 dxy : 0.017399 29 C s : 2.843577 s : 2.843577 pz : 1.016557 p : 3.130456 px : 1.056641 py : 1.057259 dz2 : 0.017703 d : 0.070596 dxz : 0.011988 dyz : 0.015378 dx2y2 : 0.009066 dxy : 0.016461 30 H s : 0.906726 s : 0.906726 pz : 0.012996 p : 0.066358 px : 0.015575 py : 0.037787 31 H s : 0.909386 s : 0.909386 pz : 0.036068 p : 0.066775 px : 0.013146 py : 0.017561 32 H s : 0.914610 s : 0.914610 pz : 0.024522 p : 0.066274 px : 0.021985 py : 0.019767 33 H s : 0.916224 s : 0.916224 pz : 0.013132 p : 0.066601 px : 0.016744 py : 0.036726 34 H s : 0.847983 s : 0.847983 pz : 0.015165 p : 0.076625 px : 0.049660 py : 0.011799 35 H s : 0.913299 s : 0.913299 pz : 0.035248 p : 0.066323 px : 0.014443 py : 0.016632 36 H s : 0.838329 s : 0.838329 pz : 0.019291 p : 0.079207 px : 0.047841 py : 0.012074 37 H s : 0.917066 s : 0.917066 pz : 0.012782 p : 0.066567 px : 0.016854 py : 0.036930 38 H s : 0.909946 s : 0.909946 pz : 0.034798 p : 0.066869 px : 0.015710 py : 0.016361 39 H s : 0.910609 s : 0.910609 pz : 0.016661 p : 0.066856 px : 0.027114 py : 0.023081 40 H s : 0.907266 s : 0.907266 pz : 0.013877 p : 0.066293 px : 0.018193 py : 0.034223 41 H s : 0.913756 s : 0.913756 pz : 0.031932 p : 0.066187 px : 0.018472 py : 0.015783 42 H s : 0.917063 s : 0.917063 pz : 0.014255 p : 0.066639 px : 0.018274 py : 0.034111 43 H s : 0.912745 s : 0.912745 pz : 0.019186 p : 0.066237 px : 0.023586 py : 0.023465 44 H s : 0.916361 s : 0.916361 pz : 0.014210 p : 0.066650 px : 0.019205 py : 0.033235 45 H s : 0.844537 s : 0.844537 pz : 0.025579 p : 0.076743 px : 0.038478 py : 0.012686 46 H s : 0.915984 s : 0.915984 pz : 0.020837 p : 0.066598 px : 0.013907 py : 0.031855 47 H s : 0.913353 s : 0.913353 pz : 0.014434 p : 0.066176 px : 0.027742 py : 0.023999 48 H s : 0.916948 s : 0.916948 pz : 0.021943 p : 0.066783 px : 0.013011 py : 0.031829 49 H s : 0.839820 s : 0.839820 pz : 0.054041 p : 0.080120 px : 0.011667 py : 0.014412 50 H s : 0.910430 s : 0.910430 pz : 0.014450 p : 0.066844 px : 0.027127 py : 0.025266 51 H s : 0.911114 s : 0.911114 pz : 0.016803 p : 0.066891 px : 0.034079 py : 0.016009 52 H s : 0.907059 s : 0.907059 pz : 0.020395 p : 0.066336 px : 0.013956 py : 0.031984 53 H s : 0.912233 s : 0.912233 pz : 0.023136 p : 0.067033 px : 0.025280 py : 0.018618 54 H s : 0.913894 s : 0.913894 pz : 0.015548 p : 0.066278 px : 0.034601 py : 0.016129 55 H s : 0.841627 s : 0.841627 pz : 0.032266 p : 0.077936 px : 0.032999 py : 0.012671 56 C s : 2.872018 s : 2.872018 pz : 1.001567 p : 3.034892 px : 0.944538 py : 1.088787 dz2 : 0.017746 d : 0.085260 dxz : 0.015171 dyz : 0.022828 dx2y2 : 0.012845 dxy : 0.016670 57 C s : 2.859428 s : 2.859428 pz : 1.033415 p : 3.069494 px : 0.991438 py : 1.044640 dz2 : 0.016061 d : 0.091654 dxz : 0.012026 dyz : 0.029576 dx2y2 : 0.016855 dxy : 0.017137 58 C s : 2.862956 s : 2.862956 pz : 1.018764 p : 3.094896 px : 1.006324 py : 1.069808 dz2 : 0.015313 d : 0.091349 dxz : 0.010528 dyz : 0.025847 dx2y2 : 0.019289 dxy : 0.020372 59 C s : 2.862622 s : 2.862622 pz : 1.046434 p : 3.100828 px : 1.022179 py : 1.032215 dz2 : 0.020961 d : 0.091146 dxz : 0.015901 dyz : 0.022175 dx2y2 : 0.019121 dxy : 0.012987 60 C s : 2.863006 s : 2.863006 pz : 1.029243 p : 3.095090 px : 1.005369 py : 1.060477 dz2 : 0.016434 d : 0.091311 dxz : 0.012247 dyz : 0.027434 dx2y2 : 0.016056 dxy : 0.019140 61 C s : 2.859435 s : 2.859435 pz : 1.018404 p : 3.069993 px : 0.999829 py : 1.051760 dz2 : 0.015129 d : 0.091702 dxz : 0.011767 dyz : 0.022753 dx2y2 : 0.022125 dxy : 0.019928 62 H s : 0.896663 s : 0.896663 pz : 0.023615 p : 0.070309 px : 0.022015 py : 0.024680 63 H s : 0.912465 s : 0.912465 pz : 0.032046 p : 0.067595 px : 0.020418 py : 0.015130 64 H s : 0.913549 s : 0.913549 pz : 0.014378 p : 0.067715 px : 0.014026 py : 0.039311 65 H s : 0.911797 s : 0.911797 pz : 0.022227 p : 0.067658 px : 0.022827 py : 0.022605 66 H s : 0.896890 s : 0.896890 pz : 0.032383 p : 0.070469 px : 0.022031 py : 0.016055 67 H s : 0.897489 s : 0.897489 pz : 0.021272 p : 0.073528 px : 0.041154 py : 0.011102 68 H s : 0.893173 s : 0.893173 pz : 0.018465 p : 0.072546 px : 0.012109 py : 0.041973 69 H s : 0.898005 s : 0.898005 pz : 0.028787 p : 0.073392 px : 0.032857 py : 0.011747 70 H s : 0.888134 s : 0.888134 pz : 0.015860 p : 0.072698 px : 0.013921 py : 0.042917 71 H s : 0.897822 s : 0.897822 pz : 0.040966 p : 0.073392 px : 0.019854 py : 0.012572 72 H s : 0.893098 s : 0.893098 pz : 0.010866 p : 0.072665 px : 0.020101 py : 0.041698 73 H s : 0.846139 s : 0.846139 pz : 0.049935 p : 0.076352 px : 0.012627 py : 0.013790 SPIN 0 C s : 0.012975 s : 0.012975 pz : -0.012005 p : 0.017777 px : 0.011964 py : 0.017818 dz2 : -0.000088 d : 0.008151 dxz : -0.000426 dyz : -0.001018 dx2y2 : 0.007951 dxy : 0.001732 f0 : -0.000167 f : 0.002035 f+1 : 0.000107 f-1 : 0.000006 f+2 : 0.000151 f-2 : 0.000234 f+3 : 0.000489 f-3 : 0.001215 1 N s : 0.001494 s : 0.001494 pz : -0.013595 p : -0.011765 px : 0.002124 py : -0.000294 dz2 : 0.000013 d : 0.004026 dxz : -0.000115 dyz : -0.000052 dx2y2 : 0.001811 dxy : 0.002369 f0 : -0.000027 f : 0.000174 f+1 : -0.000024 f-1 : 0.000011 f+2 : -0.000003 f-2 : 0.000015 f+3 : 0.000156 f-3 : 0.000047 2 C s : 0.000933 s : 0.000933 pz : -0.002139 p : -0.000540 px : 0.000183 py : 0.001415 dz2 : 0.000099 d : -0.000001 dxz : -0.000016 dyz : -0.000459 dx2y2 : 0.000166 dxy : 0.000209 3 C s : 0.000872 s : 0.000872 pz : -0.000971 p : 0.000608 px : 0.001452 py : 0.000127 dz2 : 0.000048 d : -0.000301 dxz : -0.000451 dyz : 0.000007 dx2y2 : -0.000051 dxy : 0.000145 4 N s : 0.000809 s : 0.000809 pz : -0.012012 p : -0.012221 px : -0.001081 py : 0.000872 dz2 : 0.000254 d : 0.002551 dxz : 0.000027 dyz : -0.000807 dx2y2 : 0.000137 dxy : 0.002941 f0 : -0.000046 f : 0.000093 f+1 : 0.000004 f-1 : 0.000007 f+2 : -0.000015 f-2 : -0.000001 f+3 : 0.000124 f-3 : 0.000019 5 B s : 0.000511 s : 0.000511 pz : 0.000642 p : 0.001874 px : 0.000591 py : 0.000641 dz2 : -0.000962 d : -0.002756 dxz : -0.001463 dyz : -0.000082 dx2y2 : -0.000131 dxy : -0.000119 6 N s : 0.001235 s : 0.001235 pz : -0.007864 p : -0.012131 px : -0.005091 py : 0.000824 dz2 : 0.000117 d : 0.002962 dxz : 0.000127 dyz : 0.000922 dx2y2 : 0.000550 dxy : 0.001246 f0 : 0.000009 f : 0.000118 f+1 : 0.000006 f-1 : -0.000001 f+2 : -0.000007 f-2 : 0.000049 f+3 : 0.000009 f-3 : 0.000054 7 C s : 0.014322 s : 0.014322 pz : -0.001147 p : 0.022912 px : 0.000078 py : 0.023982 dz2 : -0.003711 d : 0.008656 dxz : 0.008468 dyz : -0.000140 dx2y2 : 0.005451 dxy : -0.001412 f0 : 0.000037 f : 0.002362 f+1 : 0.000132 f-1 : 0.000117 f+2 : 0.000386 f-2 : 0.000800 f+3 : 0.000680 f-3 : 0.000211 8 N s : 0.001814 s : 0.001814 pz : -0.007402 p : -0.011109 px : -0.003016 py : -0.000691 dz2 : -0.000013 d : 0.004739 dxz : 0.000699 dyz : 0.001423 dx2y2 : 0.000047 dxy : 0.002583 f0 : 0.000015 f : 0.000207 f+1 : -0.000035 f-1 : 0.000014 f+2 : 0.000027 f-2 : 0.000054 f+3 : 0.000028 f-3 : 0.000105 9 C s : 0.000935 s : 0.000935 pz : -0.002242 p : -0.001946 px : -0.001480 py : 0.001776 dz2 : -0.000028 d : 0.000111 dxz : 0.000183 dyz : -0.000100 dx2y2 : 0.000040 dxy : 0.000017 10 C s : 0.001003 s : 0.001003 pz : 0.000718 p : 0.002087 px : 0.000935 py : 0.000434 dz2 : -0.000385 d : -0.000368 dxz : 0.000002 dyz : 0.000083 dx2y2 : -0.000091 dxy : 0.000023 11 N s : 0.000826 s : 0.000826 pz : -0.000613 p : -0.012442 px : -0.012204 py : 0.000374 dz2 : 0.000451 d : 0.002583 dxz : -0.000155 dyz : 0.002193 dx2y2 : 0.000555 dxy : -0.000461 f0 : 0.000023 f : 0.000094 f+1 : 0.000012 f-1 : 0.000100 f+2 : 0.000027 f-2 : 0.000013 f+3 : -0.000064 f-3 : -0.000018 12 C s : 0.013019 s : 0.013019 pz : 0.006552 p : 0.017782 px : -0.008747 py : 0.019977 dz2 : 0.011345 d : 0.008222 dxz : -0.003586 dyz : 0.001459 dx2y2 : 0.002394 dxy : -0.003390 f0 : 0.000743 f : 0.002068 f+1 : 0.000031 f-1 : 0.000955 f+2 : 0.000627 f-2 : -0.000190 f+3 : -0.000042 f-3 : -0.000056 13 N s : 0.001487 s : 0.001487 pz : 0.002646 p : -0.011974 px : -0.013520 py : -0.001101 dz2 : 0.000516 d : 0.004076 dxz : -0.000263 dyz : 0.003831 dx2y2 : 0.000002 dxy : -0.000011 f0 : 0.000018 f : 0.000174 f+1 : -0.000030 f-1 : 0.000145 f+2 : 0.000021 f-2 : -0.000002 f+3 : 0.000005 f-3 : 0.000017 14 C s : 0.000950 s : 0.000950 pz : -0.000060 p : -0.000496 px : -0.001720 py : 0.001284 dz2 : 0.000109 d : 0.000002 dxz : 0.000032 dyz : 0.000324 dx2y2 : -0.000057 dxy : -0.000405 15 C s : 0.000888 s : 0.000888 pz : 0.001333 p : 0.000601 px : -0.001002 py : 0.000269 dz2 : -0.000043 d : -0.000304 dxz : -0.000456 dyz : 0.000081 dx2y2 : 0.000098 dxy : 0.000016 16 Cos : 0.013614 s : 0.013614 pz : 0.017491 p : 0.097028 px : 0.017243 py : 0.062293 dz2 : 0.234792 d : 2.125757 dxz : 0.240100 dyz : 0.617492 dx2y2 : 0.529576 dxy : 0.503796 f0 : 0.000134 f : 0.001195 f+1 : 0.000053 f-1 : 0.000221 f+2 : 0.000095 f-2 : 0.000144 f+3 : 0.000302 f-3 : 0.000247 g0 : 0.000002 g : 0.000017 g+1 : 0.000001 g-1 : 0.000002 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000004 g-4 : 0.000003 17 O s : 0.009362 s : 0.009362 pz : 0.221585 p : 0.665299 px : 0.221245 py : 0.222470 dz2 : 0.000789 d : 0.008294 dxz : 0.000007 dyz : 0.002769 dx2y2 : 0.001808 dxy : 0.002922 f0 : 0.000071 f : 0.000750 f+1 : 0.000016 f-1 : 0.000138 f+2 : 0.000125 f-2 : 0.000009 f+3 : 0.000203 f-3 : 0.000187 18 C s : 0.000342 s : 0.000342 pz : 0.000207 p : 0.000995 px : 0.000206 py : 0.000583 dz2 : 0.000006 d : -0.000451 dxz : -0.000026 dyz : -0.000388 dx2y2 : -0.000016 dxy : -0.000028 19 C s : -0.000035 s : -0.000035 pz : 0.000012 p : 0.000140 px : 0.000082 py : 0.000046 dz2 : -0.000005 d : -0.000016 dxz : -0.000001 dyz : -0.000015 dx2y2 : 0.000012 dxy : -0.000007 20 C s : -0.000460 s : -0.000460 pz : -0.001240 p : -0.002291 px : -0.001073 py : 0.000023 dz2 : 0.000003 d : 0.000003 dxz : -0.000001 dyz : -0.000004 dx2y2 : -0.000030 dxy : 0.000034 21 C s : -0.000569 s : -0.000569 pz : -0.000071 p : -0.001735 px : -0.001740 py : 0.000076 dz2 : 0.000007 d : 0.000044 dxz : -0.000012 dyz : 0.000005 dx2y2 : -0.000014 dxy : 0.000058 22 C s : 0.000418 s : 0.000418 pz : 0.000200 p : 0.000978 px : 0.000285 py : 0.000493 dz2 : -0.000016 d : -0.000453 dxz : -0.000014 dyz : -0.000235 dx2y2 : -0.000059 dxy : -0.000128 23 C s : -0.000019 s : -0.000019 pz : 0.000050 p : 0.000175 px : 0.000084 py : 0.000041 dz2 : -0.000002 d : -0.000014 dxz : -0.000001 dyz : -0.000010 dx2y2 : 0.000010 dxy : -0.000010 24 C s : -0.000518 s : -0.000518 pz : -0.000234 p : -0.001836 px : -0.001405 py : -0.000197 dz2 : -0.000002 d : 0.000033 dxz : -0.000012 dyz : 0.000014 dx2y2 : -0.000019 dxy : 0.000052 25 C s : -0.000452 s : -0.000452 pz : -0.001513 p : -0.001885 px : -0.000323 py : -0.000049 dz2 : 0.000004 d : 0.000023 dxz : -0.000015 dyz : 0.000022 dx2y2 : -0.000015 dxy : 0.000027 26 C s : 0.000382 s : 0.000382 pz : 0.000323 p : 0.001037 px : 0.000217 py : 0.000497 dz2 : -0.000006 d : -0.000464 dxz : -0.000080 dyz : -0.000021 dx2y2 : -0.000053 dxy : -0.000304 27 C s : -0.000442 s : -0.000442 pz : -0.001286 p : -0.001768 px : -0.000357 py : -0.000124 dz2 : -0.000022 d : 0.000024 dxz : -0.000001 dyz : 0.000048 dx2y2 : 0.000001 dxy : -0.000002 28 C s : -0.000610 s : -0.000610 pz : -0.001423 p : -0.002314 px : -0.000438 py : -0.000453 dz2 : -0.000037 d : 0.000030 dxz : -0.000000 dyz : 0.000062 dx2y2 : 0.000001 dxy : 0.000004 29 C s : -0.000034 s : -0.000034 pz : 0.000123 p : 0.000150 px : 0.000001 py : 0.000026 dz2 : 0.000002 d : -0.000016 dxz : 0.000002 dyz : 0.000004 dx2y2 : -0.000002 dxy : -0.000022 30 H s : 0.000014 s : 0.000014 pz : 0.000000 p : 0.000000 px : 0.000003 py : -0.000002 31 H s : -0.000083 s : -0.000083 pz : -0.000007 p : 0.000002 px : 0.000005 py : 0.000004 32 H s : 0.000062 s : 0.000062 pz : -0.000016 p : -0.000136 px : -0.000108 py : -0.000011 33 H s : 0.000225 s : 0.000225 pz : -0.000071 p : -0.000182 px : -0.000090 py : -0.000022 34 H s : -0.001013 s : -0.001013 pz : -0.000015 p : -0.000744 px : -0.000940 py : 0.000212 35 H s : 0.000055 s : 0.000055 pz : -0.000037 p : -0.000111 px : -0.000068 py : -0.000007 36 H s : -0.000996 s : -0.000996 pz : -0.000279 p : -0.000599 px : -0.000671 py : 0.000351 37 H s : 0.000266 s : 0.000266 pz : 0.000000 p : -0.000160 px : -0.000141 py : -0.000020 38 H s : -0.000067 s : -0.000067 pz : -0.000000 p : 0.000005 px : 0.000004 py : 0.000001 39 H s : -0.000068 s : -0.000068 pz : 0.000000 p : 0.000005 px : 0.000006 py : -0.000001 40 H s : 0.000033 s : 0.000033 pz : 0.000002 p : 0.000007 px : 0.000003 py : 0.000002 41 H s : 0.000045 s : 0.000045 pz : -0.000062 p : -0.000114 px : -0.000032 py : -0.000020 42 H s : 0.000255 s : 0.000255 pz : -0.000020 p : -0.000157 px : -0.000114 py : -0.000024 43 H s : 0.000057 s : 0.000057 pz : -0.000032 p : -0.000112 px : -0.000056 py : -0.000023 44 H s : 0.000234 s : 0.000234 pz : -0.000097 p : -0.000154 px : -0.000041 py : -0.000016 45 H s : -0.001138 s : -0.001138 pz : -0.000175 p : -0.000609 px : -0.000673 py : 0.000240 46 H s : 0.000207 s : 0.000207 pz : -0.000114 p : -0.000140 px : -0.000013 py : -0.000014 47 H s : 0.000047 s : 0.000047 pz : -0.000073 p : -0.000110 px : -0.000009 py : -0.000028 48 H s : 0.000281 s : 0.000281 pz : -0.000157 p : -0.000208 px : -0.000020 py : -0.000031 49 H s : -0.000799 s : -0.000799 pz : -0.001076 p : -0.000751 px : -0.000049 py : 0.000374 50 H s : -0.000086 s : -0.000086 pz : 0.000013 p : 0.000005 px : -0.000005 py : -0.000002 51 H s : -0.000044 s : -0.000044 pz : 0.000011 p : 0.000005 px : -0.000007 py : 0.000000 52 H s : 0.000019 s : 0.000019 pz : 0.000005 p : 0.000002 px : -0.000002 py : -0.000001 53 H s : -0.000034 s : -0.000034 pz : -0.000006 p : 0.000006 px : 0.000013 py : -0.000001 54 H s : 0.000094 s : 0.000094 pz : -0.000085 p : -0.000134 px : -0.000011 py : -0.000038 55 H s : -0.001085 s : -0.001085 pz : -0.000555 p : -0.000608 px : -0.000373 py : 0.000320 56 C s : -0.000039 s : -0.000039 pz : -0.000018 p : -0.000043 px : -0.000013 py : -0.000012 dz2 : 0.000001 d : 0.000015 dxz : -0.000011 dyz : 0.000010 dx2y2 : 0.000003 dxy : 0.000013 57 C s : 0.000007 s : 0.000007 pz : -0.000004 p : 0.000041 px : 0.000038 py : 0.000006 dz2 : -0.000001 d : -0.000003 dxz : -0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000002 58 C s : 0.000001 s : 0.000001 pz : -0.000024 p : -0.000064 px : -0.000047 py : 0.000007 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : 0.000002 59 C s : 0.000001 s : 0.000001 pz : 0.000012 p : 0.000032 px : 0.000019 py : 0.000002 dz2 : -0.000002 d : -0.000003 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 60 C s : 0.000001 s : 0.000001 pz : -0.000027 p : -0.000066 px : -0.000045 py : 0.000006 dz2 : 0.000001 d : 0.000002 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000000 61 C s : 0.000008 s : 0.000008 pz : 0.000032 p : 0.000047 px : 0.000004 py : 0.000011 dz2 : 0.000000 d : -0.000002 dxz : -0.000001 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000002 62 H s : 0.000013 s : 0.000013 pz : -0.000003 p : 0.000000 px : -0.000000 py : 0.000004 63 H s : 0.000004 s : 0.000004 pz : -0.000002 p : -0.000002 px : -0.000001 py : 0.000000 64 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 65 H s : 0.000004 s : 0.000004 pz : -0.000001 p : -0.000002 px : -0.000002 py : 0.000000 66 H s : 0.000008 s : 0.000008 pz : 0.000002 p : 0.000002 px : -0.000001 py : 0.000001 67 H s : 0.001418 s : 0.001418 pz : -0.000114 p : 0.000221 px : 0.000157 py : 0.000177 68 H s : 0.000760 s : 0.000760 pz : -0.000052 p : 0.000157 px : 0.000174 py : 0.000035 69 H s : 0.001607 s : 0.001607 pz : -0.000047 p : 0.000188 px : -0.000032 py : 0.000268 70 H s : 0.000617 s : 0.000617 pz : 0.000063 p : 0.000208 px : 0.000078 py : 0.000067 71 H s : 0.001454 s : 0.001454 pz : 0.000065 p : 0.000227 px : -0.000065 py : 0.000228 72 H s : 0.000772 s : 0.000772 pz : 0.000135 p : 0.000157 px : -0.000047 py : 0.000069 73 H s : -0.001142 s : -0.001142 pz : -0.000702 p : -0.000568 px : -0.000072 py : 0.000206 ***************************** * 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 C 6.3318 6.0000 -0.3318 3.7598 3.7511 0.0087 1 N 7.0208 7.0000 -0.0208 2.8885 2.8882 0.0003 2 C 5.9849 6.0000 0.0151 3.6701 3.6701 0.0000 3 C 5.9007 6.0000 0.0993 3.6260 3.6260 0.0000 4 N 7.0869 7.0000 -0.0869 3.3542 3.3539 0.0003 5 B 4.8576 5.0000 0.1424 3.7423 3.7418 0.0005 6 N 7.0446 7.0000 -0.0446 3.3720 3.3716 0.0003 7 C 6.2775 6.0000 -0.2775 3.7407 3.7296 0.0111 8 N 7.0158 7.0000 -0.0158 2.8579 2.8575 0.0004 9 C 5.9963 6.0000 0.0037 3.6638 3.6638 0.0001 10 C 5.9124 6.0000 0.0876 3.6251 3.6251 0.0000 11 N 7.0787 7.0000 -0.0787 3.3536 3.3533 0.0003 12 C 6.3328 6.0000 -0.3328 3.7474 3.7374 0.0100 13 N 7.0062 7.0000 -0.0062 2.8552 2.8549 0.0004 14 C 5.9961 6.0000 0.0039 3.6782 3.6781 0.0000 15 C 5.8997 6.0000 0.1003 3.6236 3.6236 0.0000 16 Co 26.5697 27.0000 0.4303 5.2934 3.7968 1.4965 17 O 8.7845 8.0000 -0.7845 2.0895 1.9142 0.1752 18 C 6.2668 6.0000 -0.2668 4.3400 4.3400 0.0000 19 C 5.9242 6.0000 0.0758 3.9435 3.9435 0.0000 20 C 5.9038 6.0000 0.0962 3.8570 3.8570 0.0000 21 C 5.8931 6.0000 0.1069 3.8610 3.8610 0.0000 22 C 6.2642 6.0000 -0.2642 4.3400 4.3400 0.0000 23 C 5.9218 6.0000 0.0782 3.9480 3.9480 0.0000 24 C 5.8945 6.0000 0.1055 3.8612 3.8612 0.0000 25 C 5.9157 6.0000 0.0843 3.8657 3.8657 0.0000 26 C 6.2682 6.0000 -0.2682 4.3332 4.3332 0.0000 27 C 5.8944 6.0000 0.1056 3.8684 3.8684 0.0000 28 C 5.9105 6.0000 0.0895 3.8499 3.8499 0.0000 29 C 5.9212 6.0000 0.0788 3.9483 3.9483 0.0000 30 H 0.9939 1.0000 0.0061 0.9962 0.9962 0.0000 31 H 0.9893 1.0000 0.0107 0.9942 0.9942 0.0000 32 H 1.0075 1.0000 -0.0075 0.9893 0.9893 0.0000 33 H 1.0159 1.0000 -0.0159 0.9887 0.9887 0.0000 34 H 0.9172 1.0000 0.0828 1.0769 1.0769 0.0000 35 H 1.0089 1.0000 -0.0089 0.9869 0.9869 0.0000 36 H 0.9117 1.0000 0.0883 1.0745 1.0745 0.0000 37 H 1.0185 1.0000 -0.0185 0.9874 0.9874 0.0000 38 H 0.9866 1.0000 0.0134 0.9921 0.9921 0.0000 39 H 0.9864 1.0000 0.0136 0.9923 0.9923 0.0000 40 H 0.9959 1.0000 0.0041 0.9953 0.9953 0.0000 41 H 1.0094 1.0000 -0.0094 0.9879 0.9879 0.0000 42 H 1.0178 1.0000 -0.0178 0.9882 0.9882 0.0000 43 H 1.0036 1.0000 -0.0036 0.9877 0.9877 0.0000 44 H 1.0145 1.0000 -0.0145 0.9879 0.9879 0.0000 45 H 0.9060 1.0000 0.0940 1.0633 1.0633 0.0000 46 H 1.0146 1.0000 -0.0146 0.9889 0.9889 0.0000 47 H 1.0069 1.0000 -0.0069 0.9880 0.9880 0.0000 48 H 1.0188 1.0000 -0.0188 0.9887 0.9887 0.0000 49 H 0.9072 1.0000 0.0928 1.0786 1.0785 0.0000 50 H 0.9886 1.0000 0.0114 0.9933 0.9933 0.0000 51 H 0.9875 1.0000 0.0125 0.9911 0.9911 0.0000 52 H 0.9947 1.0000 0.0053 0.9955 0.9955 0.0000 53 H 0.9872 1.0000 0.0128 0.9905 0.9905 0.0000 54 H 1.0056 1.0000 -0.0056 0.9887 0.9887 0.0000 55 H 0.9194 1.0000 0.0806 1.0726 1.0726 0.0000 56 C 6.0174 6.0000 -0.0174 3.7640 3.7640 0.0000 57 C 6.0425 6.0000 -0.0425 3.8930 3.8930 0.0000 58 C 5.9807 6.0000 0.0193 3.7922 3.7922 0.0000 59 C 6.0176 6.0000 -0.0176 3.8210 3.8210 0.0000 60 C 5.9823 6.0000 0.0177 3.7942 3.7942 0.0000 61 C 6.0463 6.0000 -0.0463 3.8934 3.8934 0.0000 62 H 0.9873 1.0000 0.0127 0.9931 0.9931 0.0000 63 H 1.0331 1.0000 -0.0331 0.9757 0.9757 0.0000 64 H 1.0293 1.0000 -0.0293 0.9756 0.9756 0.0000 65 H 1.0297 1.0000 -0.0297 0.9757 0.9757 0.0000 66 H 0.9873 1.0000 0.0127 0.9925 0.9925 0.0000 67 H 1.0512 1.0000 -0.0512 1.0044 1.0044 0.0000 68 H 1.0313 1.0000 -0.0313 1.0081 1.0081 0.0000 69 H 1.0526 1.0000 -0.0526 1.0045 1.0045 0.0000 70 H 1.0197 1.0000 -0.0197 0.9951 0.9951 0.0000 71 H 1.0514 1.0000 -0.0514 1.0043 1.0043 0.0000 72 H 1.0320 1.0000 -0.0320 1.0087 1.0087 0.0000 73 H 0.9194 1.0000 0.0806 1.0658 1.0658 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-N ) : 1.1911 B( 0-C , 2-C ) : 0.1313 B( 0-C , 3-C ) : 0.1326 B( 0-C , 4-N ) : 1.4833 B( 0-C , 16-Co) : 0.7056 B( 1-N , 2-C ) : 0.9715 B( 1-N , 18-C ) : 0.8317 B( 2-C , 3-C ) : 1.4665 B( 2-C , 67-H ) : 1.0183 B( 3-C , 4-N ) : 0.9789 B( 3-C , 68-H ) : 1.0093 B( 4-N , 5-B ) : 0.8270 B( 5-B , 6-N ) : 0.8705 B( 5-B , 11-N ) : 0.8286 B( 5-B , 56-C ) : 1.0056 B( 6-N , 7-C ) : 1.4847 B( 6-N , 10-C ) : 0.9708 B( 7-C , 8-N ) : 1.1915 B( 7-C , 9-C ) : 0.1313 B( 7-C , 10-C ) : 0.1257 B( 7-C , 16-Co) : 0.7223 B( 8-N , 9-C ) : 0.9573 B( 8-N , 22-C ) : 0.8250 B( 9-C , 10-C ) : 1.4686 B( 9-C , 69-H ) : 1.0236 B( 10-C , 70-H ) : 1.0172 B( 11-N , 12-C ) : 1.4828 B( 11-N , 15-C ) : 0.9799 B( 12-C , 13-N ) : 1.1833 B( 12-C , 14-C ) : 0.1351 B( 12-C , 15-C ) : 0.1316 B( 12-C , 16-Co) : 0.7011 B( 13-N , 14-C ) : 0.9678 B( 13-N , 26-C ) : 0.8186 B( 14-C , 15-C ) : 1.4667 B( 14-C , 71-H ) : 1.0227 B( 15-C , 72-H ) : 1.0062 B( 16-Co, 17-O ) : 1.4565 B( 18-C , 19-C ) : 1.1221 B( 18-C , 20-C ) : 1.0724 B( 18-C , 21-C ) : 1.0950 B( 19-C , 30-H ) : 0.9477 B( 19-C , 31-H ) : 0.9439 B( 19-C , 53-H ) : 0.9406 B( 20-C , 32-H ) : 0.9404 B( 20-C , 33-H ) : 0.9391 B( 20-C , 34-H ) : 0.9343 B( 21-C , 35-H ) : 0.9377 B( 21-C , 36-H ) : 0.9314 B( 21-C , 37-H ) : 0.9364 B( 22-C , 23-C ) : 1.1262 B( 22-C , 24-C ) : 1.0859 B( 22-C , 25-C ) : 1.0854 B( 23-C , 38-H ) : 0.9428 B( 23-C , 39-H ) : 0.9419 B( 23-C , 40-H ) : 0.9473 B( 24-C , 41-H ) : 0.9384 B( 24-C , 42-H ) : 0.9383 B( 24-C , 55-H ) : 0.9386 B( 25-C , 43-H ) : 0.9396 B( 25-C , 44-H ) : 0.9383 B( 25-C , 45-H ) : 0.9352 B( 26-C , 27-C ) : 1.0924 B( 26-C , 28-C ) : 1.0757 B( 26-C , 29-C ) : 1.1254 B( 27-C , 46-H ) : 0.9379 B( 27-C , 47-H ) : 0.9386 B( 27-C , 73-H ) : 0.9367 B( 28-C , 48-H ) : 0.9340 B( 28-C , 49-H ) : 0.9331 B( 28-C , 54-H ) : 0.9437 B( 29-C , 50-H ) : 0.9431 B( 29-C , 51-H ) : 0.9416 B( 29-C , 52-H ) : 0.9479 B( 56-C , 57-C ) : 1.3692 B( 56-C , 61-C ) : 1.3674 B( 57-C , 58-C ) : 1.3769 B( 57-C , 62-H ) : 0.9589 B( 58-C , 59-C ) : 1.3733 B( 58-C , 63-H ) : 0.9791 B( 59-C , 60-C ) : 1.3743 B( 59-C , 64-H ) : 0.9799 B( 60-C , 61-C ) : 1.3779 B( 60-C , 65-H ) : 0.9791 B( 61-C , 66-H ) : 0.9605 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 26 min 0 sec Total time .... 1560.538 sec Sum of individual times .... 1557.695 sec ( 99.8%) Fock matrix formation .... 1503.493 sec ( 96.3%) Coulomb formation .... 1469.007 sec ( 97.7% of F) XC integration .... 28.670 sec ( 1.9% of F) Basis function eval. .... 2.030 sec ( 7.1% of XC) Density eval. .... 5.320 sec ( 18.6% of XC) XC-Functional eval. .... 0.145 sec ( 0.5% of XC) XC-Potential eval. .... 6.095 sec ( 21.3% of XC) Diagonalization .... 28.163 sec ( 1.8%) Density matrix formation .... 1.785 sec ( 0.1%) Population analysis .... 5.298 sec ( 0.3%) Initial guess .... 2.231 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 13.748 sec ( 0.9%) Grid generation .... 2.977 sec ( 0.2%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2859.508372440574 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 74 Basis set dimensions ... 914 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003067967 -0.001392546 -0.001223015 2 N : 0.002380416 -0.000851364 0.000888781 3 C : -0.000284260 0.000791606 -0.000008123 4 C : -0.000299445 -0.001049617 0.000216860 5 N : 0.001338643 0.002066120 0.000382158 6 B : -0.000374982 -0.004010513 -0.000416656 7 N : -0.000691894 0.002227842 0.000958664 8 C : 0.001844747 -0.001774411 -0.001833665 9 N : -0.001771657 -0.000621814 0.001337573 10 C : 0.000506623 0.000997451 -0.000258787 11 C : -0.000125948 -0.000843295 -0.000011609 12 N : 0.000392673 0.002385960 -0.000851602 13 C : 0.000152205 -0.002244345 0.002682094 14 N : -0.000355545 -0.000118421 -0.002672664 15 C : -0.000032781 0.000723378 0.000461135 16 C : -0.000496488 -0.000989607 -0.000028604 17 Co : -0.000336489 -0.005209390 -0.000621225 18 O : 0.001204405 0.009493427 0.000862750 19 C : -0.002034331 0.001606832 -0.000648872 20 C : -0.000004989 0.000073827 0.000097312 21 C : 0.000721199 -0.000079037 0.000173895 22 C : 0.000763826 0.000003418 0.000342496 23 C : 0.001984365 0.001269741 -0.001295736 24 C : -0.000011550 0.000112345 0.000040538 25 C : -0.000565151 0.000113291 0.000463899 26 C : -0.000487466 0.000143034 0.000405034 27 C : 0.000496803 0.000993570 0.002387593 28 C : -0.000169617 0.000206144 -0.000683641 29 C : -0.000072877 0.000182702 -0.000815295 30 C : -0.000080852 0.000112967 -0.000000101 31 H : 0.000007986 -0.000198806 -0.000011351 32 H : -0.000023589 0.000123478 0.000189016 33 H : 0.000078571 0.000382664 0.000000110 34 H : -0.000482981 -0.000383335 -0.000118071 35 H : -0.000656962 -0.000705878 0.000156366 36 H : 0.000006972 0.000364498 0.000022612 37 H : -0.000589427 -0.000780615 -0.000545722 38 H : -0.000451297 -0.000378414 -0.000310166 39 H : 0.000097255 0.000120928 0.000202066 40 H : -0.000185566 0.000190866 -0.000099252 41 H : -0.000058904 -0.000207607 0.000002930 42 H : 0.000053937 0.000370430 0.000038226 43 H : 0.000232543 -0.000459441 -0.000406777 44 H : 0.000033585 0.000366344 0.000021724 45 H : 0.000319847 -0.000479091 -0.000242951 46 H : 0.000382836 -0.000869401 -0.000195715 47 H : 0.000077459 -0.000502872 0.000377372 48 H : 0.000068556 0.000366761 0.000093307 49 H : -0.000106868 -0.000489631 0.000417781 50 H : -0.000374042 -0.000992016 0.000667338 51 H : -0.000182881 0.000204663 -0.000041392 52 H : 0.000262597 0.000084570 -0.000088261 53 H : -0.000015335 -0.000181793 -0.000055176 54 H : 0.000236375 0.000121969 -0.000206828 55 H : 0.000081592 0.000361196 0.000011727 56 H : 0.000192181 -0.000820943 -0.000563035 57 C : -0.000124491 0.000733992 0.000207901 58 C : -0.000043945 0.001016867 0.000098749 59 C : -0.000642594 -0.000125373 -0.001188913 60 C : 0.000036049 -0.000475271 -0.000110222 61 C : 0.000897974 -0.000536262 0.000884118 62 C : 0.000113939 0.001005954 0.000286127 63 H : -0.000350166 -0.000529630 -0.000423835 64 H : 0.000031180 0.000048764 0.000143241 65 H : -0.000034405 0.000197989 0.000069196 66 H : -0.000106045 0.000085172 -0.000046079 67 H : 0.000183644 -0.000676899 0.000311760 68 H : -0.000184046 0.000135195 -0.000033832 69 H : -0.000114129 -0.000033982 -0.000314169 70 H : 0.000215784 0.000144441 -0.000129116 71 H : 0.000006799 -0.000113569 -0.000041959 72 H : 0.000063610 0.000080076 0.000197631 73 H : 0.000291741 -0.000141106 0.000174732 74 H : 0.000233048 -0.000744177 0.000267601 Norm of the cartesian gradient ... 0.016119599 RMS gradient ... 0.001081877 MAX gradient ... 0.009493427 ------- TIMINGS ------- Total SCF gradient time ... 151.426 sec One electron gradient .... 1.155 sec ( 0.8%) Prescreening matrices .... 0.467 sec ( 0.3%) Two electron gradient .... 139.214 sec ( 91.9%) XC gradient .... 8.823 sec ( 5.8%) ************************************************************ * Shut down parallel processing * ************************************************************ *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... coo2.gbw Electron density file ... coo2.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.59648 -20.88518 -3.09754 Nuclear contribution : 1.28046 18.93754 2.99283 ----------------------------------------- Total Dipole Moment : -0.31601 -1.94764 -0.10471 ----------------------------------------- Magnitude (a.u.) : 1.97589 Magnitude (Debye) : 5.02231 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 74 Central differences ... used Number of displacements ... 444 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off <<>> Will try to read the Hessian file and continue where the previous run stopped. The .hess file must have the same name as before! .... checking local Hessian files ... Found Hessian file: coo2.proc0.hess Found Hessian file: coo2.proc1.hess Found Hessian file: coo2.proc2.hess Found Hessian file: coo2.proc3.hess Found Hessian file: coo2.proc4.hess Found Hessian file: coo2.proc5.hess Found Hessian file: coo2.proc6.hess Found Hessian file: coo2.proc7.hess Found Hessian file: coo2.proc8.hess Found Hessian file: coo2.proc9.hess Found Hessian file: coo2.proc10.hess Found Hessian file: coo2.proc11.hess Found Hessian file: coo2.proc12.hess Found Hessian file: coo2.proc13.hess Found Hessian file: coo2.proc14.hess Found Hessian file: coo2.proc15.hess Found Hessian file: coo2.proc16.hess Found Hessian file: coo2.proc17.hess Found Hessian file: coo2.proc18.hess Found Hessian file: coo2.proc19.hess Found Hessian file: coo2.proc20.hess Found Hessian file: coo2.proc21.hess Found Hessian file: coo2.proc22.hess Found Hessian file: coo2.proc23.hess Found Hessian file: coo2.proc24.hess Found Hessian file: coo2.proc25.hess Found Hessian file: coo2.proc26.hess Found Hessian file: coo2.proc27.hess .... will redo Atom 48 coordinate 1 ... .... will redo Atom 48 coordinate 2 ... .... will redo Atom 49 coordinate 2 ... .... will redo Atom 49 coordinate 3 ... .... will redo Atom 50 coordinate 1 ... .... will redo Atom 50 coordinate 2 ... .... will redo Atom 50 coordinate 3 ... .... will redo Atom 51 coordinate 1 ... .... will redo Atom 51 coordinate 2 ... .... will redo Atom 51 coordinate 3 ... .... will redo Atom 52 coordinate 1 ... .... will redo Atom 52 coordinate 2 ... .... will redo Atom 52 coordinate 3 ... .... will redo Atom 53 coordinate 1 ... .... will redo Atom 53 coordinate 2 ... .... will redo Atom 53 coordinate 3 ... .... will redo Atom 54 coordinate 1 ... .... will redo Atom 54 coordinate 2 ... .... will redo Atom 54 coordinate 3 ... .... will redo Atom 55 coordinate 1 ... .... will redo Atom 55 coordinate 2 ... .... will redo Atom 55 coordinate 3 ... .... will redo Atom 56 coordinate 1 ... .... will redo Atom 56 coordinate 2 ... .... will redo Atom 56 coordinate 3 ... .... will redo Atom 57 coordinate 1 ... .... will redo Atom 57 coordinate 2 ... .... will redo Atom 57 coordinate 3 ... .... will redo Atom 58 coordinate 1 ... .... will redo Atom 58 coordinate 2 ... .... will redo Atom 58 coordinate 3 ... .... will redo Atom 59 coordinate 1 ... .... will redo Atom 59 coordinate 2 ... .... will redo Atom 59 coordinate 3 ... .... will redo Atom 60 coordinate 1 ... .... will redo Atom 60 coordinate 2 ... .... will redo Atom 60 coordinate 3 ... .... will redo Atom 61 coordinate 1 ... .... will redo Atom 61 coordinate 2 ... .... will redo Atom 61 coordinate 3 ... .... will redo Atom 62 coordinate 1 ... .... will redo Atom 62 coordinate 2 ... .... will redo Atom 62 coordinate 3 ... .... will redo Atom 63 coordinate 1 ... .... will redo Atom 63 coordinate 2 ... .... will redo Atom 63 coordinate 3 ... .... will redo Atom 64 coordinate 1 ... .... will redo Atom 64 coordinate 2 ... .... will redo Atom 64 coordinate 3 ... .... will redo Atom 65 coordinate 1 ... .... will redo Atom 65 coordinate 2 ... .... will redo Atom 65 coordinate 3 ... .... will redo Atom 66 coordinate 1 ... .... will redo Atom 66 coordinate 2 ... .... will redo Atom 66 coordinate 3 ... .... will redo Atom 67 coordinate 1 ... .... will redo Atom 67 coordinate 2 ... .... will redo Atom 67 coordinate 3 ... .... will redo Atom 68 coordinate 1 ... .... will redo Atom 68 coordinate 2 ... .... will redo Atom 68 coordinate 3 ... .... will redo Atom 69 coordinate 1 ... .... will redo Atom 69 coordinate 2 ... .... will redo Atom 69 coordinate 3 ... .... will redo Atom 70 coordinate 1 ... .... will redo Atom 70 coordinate 2 ... .... will redo Atom 70 coordinate 3 ... .... will redo Atom 71 coordinate 1 ... .... will redo Atom 71 coordinate 2 ... .... will redo Atom 71 coordinate 3 ... .... will redo Atom 72 coordinate 1 ... .... will redo Atom 72 coordinate 2 ... .... will redo Atom 72 coordinate 3 ... .... will redo Atom 73 coordinate 1 ... .... will redo Atom 73 coordinate 2 ... .... will redo Atom 73 coordinate 3 ... .... will redo Atom 74 coordinate 1 ... .... will redo Atom 74 coordinate 2 ... .... will redo Atom 74 coordinate 3 ... The output will be reduced. Please look at the following files: SCF program output ... >coo2.lastscf Integral program output ... >coo2.lastint Gradient program output ... >coo2.lastgrad Dipole moment program output ... >coo2.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 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: -16.88 cm**-1 7: 32.80 cm**-1 8: 35.76 cm**-1 9: 46.42 cm**-1 10: 47.79 cm**-1 11: 48.86 cm**-1 12: 51.72 cm**-1 13: 58.41 cm**-1 14: 81.81 cm**-1 15: 86.71 cm**-1 16: 98.42 cm**-1 17: 113.52 cm**-1 18: 126.65 cm**-1 19: 130.65 cm**-1 20: 136.92 cm**-1 21: 152.16 cm**-1 22: 156.30 cm**-1 23: 179.64 cm**-1 24: 182.14 cm**-1 25: 189.78 cm**-1 26: 207.84 cm**-1 27: 209.23 cm**-1 28: 232.07 cm**-1 29: 235.34 cm**-1 30: 241.42 cm**-1 31: 244.39 cm**-1 32: 253.95 cm**-1 33: 260.73 cm**-1 34: 263.68 cm**-1 35: 269.70 cm**-1 36: 284.71 cm**-1 37: 296.12 cm**-1 38: 308.72 cm**-1 39: 313.85 cm**-1 40: 315.09 cm**-1 41: 330.21 cm**-1 42: 339.13 cm**-1 43: 343.97 cm**-1 44: 344.66 cm**-1 45: 348.97 cm**-1 46: 350.55 cm**-1 47: 351.95 cm**-1 48: 354.06 cm**-1 49: 359.17 cm**-1 50: 375.29 cm**-1 51: 380.33 cm**-1 52: 383.62 cm**-1 53: 400.03 cm**-1 54: 405.44 cm**-1 55: 408.05 cm**-1 56: 421.60 cm**-1 57: 455.30 cm**-1 58: 460.29 cm**-1 59: 461.96 cm**-1 60: 501.11 cm**-1 61: 512.58 cm**-1 62: 519.71 cm**-1 63: 527.52 cm**-1 64: 602.98 cm**-1 65: 609.74 cm**-1 66: 613.87 cm**-1 67: 628.57 cm**-1 68: 641.76 cm**-1 69: 642.86 cm**-1 70: 650.78 cm**-1 71: 657.48 cm**-1 72: 667.56 cm**-1 73: 680.32 cm**-1 74: 683.21 cm**-1 75: 687.67 cm**-1 76: 698.73 cm**-1 77: 709.43 cm**-1 78: 724.76 cm**-1 79: 730.10 cm**-1 80: 749.78 cm**-1 81: 802.11 cm**-1 82: 812.67 cm**-1 83: 816.46 cm**-1 84: 821.53 cm**-1 85: 827.78 cm**-1 86: 841.70 cm**-1 87: 843.37 cm**-1 88: 844.43 cm**-1 89: 870.91 cm**-1 90: 892.38 cm**-1 91: 928.76 cm**-1 92: 929.25 cm**-1 93: 933.16 cm**-1 94: 940.88 cm**-1 95: 941.78 cm**-1 96: 943.69 cm**-1 97: 945.08 cm**-1 98: 957.90 cm**-1 99: 962.19 cm**-1 100: 964.22 cm**-1 101: 999.42 cm**-1 102: 1000.85 cm**-1 103: 1003.13 cm**-1 104: 1003.39 cm**-1 105: 1008.52 cm**-1 106: 1013.60 cm**-1 107: 1021.26 cm**-1 108: 1023.21 cm**-1 109: 1027.48 cm**-1 110: 1034.66 cm**-1 111: 1036.70 cm**-1 112: 1039.18 cm**-1 113: 1041.04 cm**-1 114: 1043.79 cm**-1 115: 1045.30 cm**-1 116: 1060.00 cm**-1 117: 1087.38 cm**-1 118: 1097.56 cm**-1 119: 1103.09 cm**-1 120: 1111.18 cm**-1 121: 1147.77 cm**-1 122: 1148.10 cm**-1 123: 1152.19 cm**-1 124: 1152.66 cm**-1 125: 1188.06 cm**-1 126: 1200.26 cm**-1 127: 1204.90 cm**-1 128: 1208.21 cm**-1 129: 1223.63 cm**-1 130: 1239.23 cm**-1 131: 1240.76 cm**-1 132: 1244.77 cm**-1 133: 1246.82 cm**-1 134: 1247.39 cm**-1 135: 1248.58 cm**-1 136: 1266.75 cm**-1 137: 1276.77 cm**-1 138: 1294.04 cm**-1 139: 1295.44 cm**-1 140: 1300.72 cm**-1 141: 1307.81 cm**-1 142: 1314.62 cm**-1 143: 1346.39 cm**-1 144: 1351.01 cm**-1 145: 1358.68 cm**-1 146: 1363.16 cm**-1 147: 1366.04 cm**-1 148: 1367.78 cm**-1 149: 1370.94 cm**-1 150: 1372.43 cm**-1 151: 1377.16 cm**-1 152: 1386.91 cm**-1 153: 1390.35 cm**-1 154: 1392.53 cm**-1 155: 1396.95 cm**-1 156: 1410.47 cm**-1 157: 1410.84 cm**-1 158: 1417.50 cm**-1 159: 1419.12 cm**-1 160: 1419.31 cm**-1 161: 1424.51 cm**-1 162: 1436.10 cm**-1 163: 1439.10 cm**-1 164: 1440.42 cm**-1 165: 1442.66 cm**-1 166: 1444.22 cm**-1 167: 1444.91 cm**-1 168: 1454.03 cm**-1 169: 1454.64 cm**-1 170: 1455.20 cm**-1 171: 1456.81 cm**-1 172: 1458.93 cm**-1 173: 1460.79 cm**-1 174: 1461.99 cm**-1 175: 1475.33 cm**-1 176: 1476.40 cm**-1 177: 1480.78 cm**-1 178: 1513.66 cm**-1 179: 1605.41 cm**-1 180: 1605.44 cm**-1 181: 1608.93 cm**-1 182: 1633.27 cm**-1 183: 1661.56 cm**-1 184: 3002.02 cm**-1 185: 3014.59 cm**-1 186: 3018.72 cm**-1 187: 3022.72 cm**-1 188: 3025.15 cm**-1 189: 3028.85 cm**-1 190: 3042.33 cm**-1 191: 3042.64 cm**-1 192: 3043.39 cm**-1 193: 3111.81 cm**-1 194: 3123.78 cm**-1 195: 3126.27 cm**-1 196: 3126.85 cm**-1 197: 3128.19 cm**-1 198: 3128.60 cm**-1 199: 3129.48 cm**-1 200: 3131.25 cm**-1 201: 3132.56 cm**-1 202: 3134.10 cm**-1 203: 3137.07 cm**-1 204: 3138.59 cm**-1 205: 3138.75 cm**-1 206: 3140.09 cm**-1 207: 3141.51 cm**-1 208: 3144.86 cm**-1 209: 3145.59 cm**-1 210: 3146.29 cm**-1 211: 3163.23 cm**-1 212: 3174.23 cm**-1 213: 3188.38 cm**-1 214: 3197.50 cm**-1 215: 3200.24 cm**-1 216: 3277.35 cm**-1 217: 3278.05 cm**-1 218: 3278.21 cm**-1 219: 3300.93 cm**-1 220: 3301.17 cm**-1 221: 3303.37 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 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187 0.004893 0.017965 0.009302 0.000417 0.000948 -0.009284 188 -0.004660 -0.017153 -0.008848 -0.000452 -0.000761 0.008614 189 -0.000905 -0.001174 0.000436 -0.000097 -0.000076 0.000560 190 -0.000721 -0.000952 0.000305 -0.000098 -0.000003 0.000413 191 -0.001561 -0.001826 0.000826 -0.000199 -0.000054 0.000845 192 0.000078 0.000008 -0.000046 -0.000013 0.000018 -0.000004 193 -0.001081 0.000084 0.000185 -0.000513 0.000101 -0.000507 194 -0.000318 -0.000035 0.000049 -0.000121 0.000023 -0.000081 195 0.001010 0.000849 0.000316 -0.000424 0.000258 0.000314 196 -0.001192 -0.001100 -0.000103 0.000596 -0.000314 -0.000360 197 0.001025 0.000938 0.000299 -0.000515 0.000332 0.000302 198 0.002666 0.005225 -0.012528 -0.007812 0.003181 -0.000226 199 0.001869 0.003665 -0.008772 -0.005715 0.002408 -0.000256 200 0.004842 0.008830 -0.021053 -0.013705 0.005849 -0.000496 201 0.093814 0.437798 0.206399 -0.017819 0.026295 0.837972 202 -0.002549 -0.011837 -0.005554 0.000678 -0.000996 -0.031420 203 0.020994 0.098165 0.046255 -0.004009 0.005884 0.187924 204 -0.032028 -0.160816 -0.078175 -0.001014 0.001370 0.101517 205 -0.147241 -0.741750 -0.361011 -0.005140 0.006893 0.490466 206 -0.002809 -0.014139 -0.006801 -0.000065 0.000109 0.008207 207 -0.410944 0.087279 -0.016874 0.188196 0.613247 -0.010553 208 0.076720 -0.016300 0.003171 -0.032736 -0.106660 0.001827 209 0.334258 -0.071004 0.013679 -0.152720 -0.497413 0.008636 210 -0.052730 0.012293 -0.002642 -0.010973 -0.037642 0.001102 211 -0.799976 0.185063 -0.039846 -0.149869 -0.516028 0.015804 212 -0.114215 0.026382 -0.005645 -0.020485 -0.070664 0.002177 213 0.004697 0.013326 -0.029051 0.037245 -0.010964 0.000797 214 0.017752 0.050814 -0.110313 0.140730 -0.041528 0.002968 215 -0.088101 -0.252226 0.547588 -0.732112 0.216101 -0.015514 216 -0.023245 -0.073352 0.163853 0.137704 -0.042765 0.004799 217 -0.096879 -0.306361 0.684277 0.575187 -0.178777 0.020223 218 -0.001730 -0.005731 0.013038 0.016093 -0.004964 0.000526 219 -0.000115 -0.000054 0.000042 0.000133 -0.000060 0.000013 220 0.000161 0.000359 -0.000605 0.000317 -0.000114 0.000009 221 -0.000410 -0.001210 0.001960 -0.000521 0.000016 0.000046 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 35.76 0.964979 ( -0.689703 0.127076 -0.687852) 9: 46.42 0.571422 ( -0.727187 0.091376 0.185125) 10: 47.79 0.956534 ( 0.532172 0.032294 -0.819929) 11: 48.86 0.498362 ( -0.396389 0.017777 -0.583885) 12: 51.72 0.271892 ( -0.415143 0.166601 -0.267942) 13: 58.41 0.078996 ( -0.236933 0.080076 0.128244) 14: 81.81 0.563462 ( -0.462633 0.023089 -0.590677) 15: 86.71 0.863975 ( 0.171830 0.872176 0.271586) 16: 98.42 0.493998 ( 0.441966 -0.478854 -0.263368) 17: 113.52 0.842749 ( 0.815476 -0.400646 0.131266) 18: 126.65 20.561995 ( -3.666847 0.775802 -2.552324) 19: 130.65 24.687348 ( 2.868769 0.345521 -4.042045) 20: 136.92 3.382984 ( -1.436470 0.513070 -1.027762) 21: 152.16 3.554670 ( 1.343703 -0.025521 1.322302) 22: 156.30 5.025167 ( -1.314005 -0.217698 1.803099) 23: 179.64 1.436098 ( -0.797405 0.840454 -0.306398) 24: 182.14 2.166909 ( -0.229899 1.228045 0.778436) 25: 189.78 4.436509 ( -0.518478 -2.041224 0.033079) 26: 207.84 0.130731 ( -0.116865 0.259248 0.223303) 27: 209.23 1.695287 ( -0.127530 -1.286191 -0.157273) 28: 232.07 1.115659 ( 0.670450 -0.274010 0.768814) 29: 235.34 0.126904 ( 0.053696 -0.174778 0.305734) 30: 241.42 0.780108 ( 0.700019 -0.382272 -0.379406) 31: 244.39 0.063318 ( 0.099251 -0.153506 0.172926) 32: 253.95 0.251816 ( -0.315800 0.089779 -0.379508) 33: 260.73 0.396090 ( 0.093247 -0.569801 0.250444) 34: 263.68 0.227391 ( -0.042820 -0.415294 -0.230409) 35: 269.70 0.173613 ( 0.152263 -0.386315 -0.034493) 36: 284.71 0.082803 ( 0.227923 -0.136164 0.110966) 37: 296.12 0.091894 ( -0.271419 -0.124496 0.052216) 38: 308.72 0.737051 ( -0.331011 0.542740 0.576989) 39: 313.85 0.308863 ( 0.099532 -0.001411 -0.546767) 40: 315.09 0.548481 ( -0.021438 -0.436524 -0.597886) 41: 330.21 0.055140 ( -0.028457 -0.126143 0.196007) 42: 339.13 0.235256 ( -0.277326 0.364870 -0.158795) 43: 343.97 0.754956 ( 0.046870 -0.825252 -0.267801) 44: 344.66 0.423941 ( -0.391236 0.434403 -0.286652) 45: 348.97 0.738369 ( 0.560189 0.128002 0.638884) 46: 350.55 2.090925 ( -1.314790 -0.459725 -0.388463) 47: 351.95 1.363375 ( -0.496111 -0.149103 1.046431) 48: 354.06 0.757577 ( -0.869823 0.004053 0.031123) 49: 359.17 0.527233 ( 0.516528 -0.017713 -0.510018) 50: 375.29 3.225909 ( 0.553214 -0.110738 1.705169) 51: 380.33 6.534585 ( -1.669628 1.432360 1.302026) 52: 383.62 3.914067 ( -1.413686 -0.969432 0.987806) 53: 400.03 4.391004 ( 1.569290 0.801107 -1.134266) 54: 405.44 1.756122 ( 0.910927 -0.508479 0.817179) 55: 408.05 3.087662 ( 0.975982 -0.163831 1.451992) 56: 421.60 0.032327 ( 0.045375 0.097162 0.144316) 57: 455.30 0.040896 ( -0.141447 0.113760 -0.089147) 58: 460.29 0.487908 ( -0.444497 -0.177551 -0.508730) 59: 461.96 0.535501 ( 0.563645 0.011631 -0.466551) 60: 501.11 0.744545 ( -0.682323 0.281958 0.446631) 61: 512.58 1.423925 ( 0.117412 -1.127733 -0.371964) 62: 519.71 1.736980 ( 0.867894 -0.058268 0.990123) 63: 527.52 0.746086 ( 0.542486 0.622281 -0.254090) 64: 602.98 0.321108 ( 0.339412 -0.373030 0.258372) 65: 609.74 1.449342 ( -0.829995 0.125844 -0.862910) 66: 613.87 0.302819 ( -0.296727 -0.102357 0.451990) 67: 628.57 0.279557 ( 0.274561 -0.050027 0.449077) 68: 641.76 3.173644 ( 1.449574 -0.363806 0.969548) 69: 642.86 1.504932 ( 0.812565 -0.231861 0.889332) 70: 650.78 1.522351 ( 0.384615 -1.049261 -0.522947) 71: 657.48 10.782085 ( -0.736559 -3.194116 -0.192844) 72: 667.56 0.277962 ( -0.413960 0.265537 -0.189973) 73: 680.32 43.258139 ( 4.885817 -1.119627 4.258329) 74: 683.21 28.121991 ( 4.392377 -1.657435 -2.466155) 75: 687.67 39.194518 ( 2.927469 -1.340964 -5.369009) 76: 698.73 2.569150 ( -0.946922 0.106393 -1.288863) 77: 709.43 10.842101 ( 2.544931 1.163897 -1.735157) 78: 724.76 36.158580 ( -5.058675 -0.610161 3.193133) 79: 730.10 124.965560 ( -1.064666 -11.058975 -1.237384) 80: 749.78 26.605321 ( 4.144510 0.066150 -3.069851) 81: 802.11 40.950284 ( 3.798414 -0.954164 5.060821) 82: 812.67 9.949547 ( -2.050599 1.921276 1.432931) 83: 816.46 2.985042 ( 0.967006 -0.769918 -1.207132) 84: 821.53 1.280013 ( 0.581536 -0.071010 0.967877) 85: 827.78 4.161603 ( 1.379968 -0.472739 -1.426116) 86: 841.70 2.631325 ( 1.174801 -0.936442 0.611756) 87: 843.37 3.783041 ( 1.930764 -0.095341 -0.214715) 88: 844.43 4.116201 ( -0.057247 0.238143 2.014004) 89: 870.91 0.938735 ( -0.622775 0.127290 -0.731221) 90: 892.38 62.249888 ( -0.178816 -7.753580 -1.449109) 91: 928.76 0.667475 ( -0.309844 -0.233364 0.719036) 92: 929.25 1.226370 ( 0.191503 -0.495457 0.971709) 93: 933.16 0.518966 ( -0.460821 0.396062 0.386969) 94: 940.88 4.424335 ( -1.950185 0.738423 -0.275402) 95: 941.78 2.910478 ( -0.633837 0.594746 1.467994) 96: 943.69 2.611625 ( 0.874021 0.668963 -1.183300) 97: 945.08 1.614738 ( -0.476250 -0.128118 -1.171115) 98: 957.90 1.178756 ( 1.007868 0.331638 0.230158) 99: 962.19 0.347301 ( 0.000162 -0.118052 0.577378) 100: 964.22 0.846432 ( -0.193137 0.431065 -0.789502) 101: 999.42 11.925689 ( -2.680172 -0.148247 2.172646) 102: 1000.85 6.457610 ( -1.934004 0.363186 -1.607897) 103: 1003.13 4.258256 ( -1.005604 0.315831 -1.774054) 104: 1003.39 0.524287 ( -0.047109 0.578343 0.433114) 105: 1008.52 6.437526 ( -1.550084 1.752515 0.981558) 106: 1013.60 1.782107 ( -1.006847 0.271714 0.833389) 107: 1021.26 15.459138 ( -0.039101 3.765410 1.131060) 108: 1023.21 23.419059 ( -3.033864 0.951978 -3.648077) 109: 1027.48 23.419759 ( -3.866196 -0.330348 2.891913) 110: 1034.66 2.613142 ( 1.519166 -0.220996 0.506397) 111: 1036.70 4.767868 ( -1.234571 -0.443053 1.745683) 112: 1039.18 1.153432 ( -0.202268 0.893951 -0.559796) 113: 1041.04 0.741975 ( -0.343651 -0.616982 0.493165) 114: 1043.79 0.614698 ( -0.640603 -0.442304 0.093234) 115: 1045.30 0.457117 ( -0.291155 0.590314 0.154516) 116: 1060.00 2.249043 ( -0.089952 1.456054 0.347648) 117: 1087.38 12.532043 ( 2.149743 -0.369730 2.788180) 118: 1097.56 8.577544 ( -2.187520 0.032581 1.947110) 119: 1103.09 3.396766 ( 0.984561 -0.150146 1.550762) 120: 1111.18 4.562499 ( -1.491659 -1.472555 0.411135) 121: 1147.77 57.570836 ( -2.667941 1.151772 -7.009019) 122: 1148.10 59.112464 ( -6.794335 -2.713177 2.363927) 123: 1152.19 48.514298 ( 4.145303 -4.698757 -3.041783) 124: 1152.66 1.224752 ( 0.611259 -0.647178 -0.657475) 125: 1188.06 0.852253 ( -0.411601 0.678001 0.472390) 126: 1200.26 20.914938 ( -0.227629 4.421282 1.146904) 127: 1204.90 13.424068 ( -2.771677 0.896518 -2.222191) 128: 1208.21 28.579677 ( 3.976999 -0.283803 -3.561265) 129: 1223.63 152.366726 ( 0.113630 12.079647 2.536914) 130: 1239.23 4.789398 ( 1.154833 -0.155019 1.852492) 131: 1240.76 6.378742 ( 2.222182 -0.678895 -0.989822) 132: 1244.77 2.027858 ( -0.869063 0.735967 0.854951) 133: 1246.82 0.938643 ( -0.841900 0.080399 0.472634) 134: 1247.39 4.135932 ( 1.503747 -0.365583 1.319479) 135: 1248.58 3.060309 ( 0.308907 0.700373 -1.573011) 136: 1266.75 66.966354 ( 5.080983 -1.183114 6.304777) 137: 1276.77 80.415100 ( -7.021502 -1.336129 5.415567) 138: 1294.04 40.672439 ( -4.359259 1.460701 -4.419916) 139: 1295.44 38.749651 ( -3.996130 2.047470 4.311434) 140: 1300.72 46.603256 ( 1.696870 6.610495 0.158901) 141: 1307.81 12.183711 ( 0.284320 3.465528 0.304942) 142: 1314.62 1.918833 ( -0.865261 0.218111 -1.059520) 143: 1346.39 22.673690 ( 4.513762 0.676444 1.357228) 144: 1351.01 44.541333 ( -3.110494 0.004916 5.904755) 145: 1358.68 39.302773 ( -3.500041 4.583699 -2.458086) 146: 1363.16 31.228946 ( 5.326559 0.940375 1.404425) 147: 1366.04 69.408795 ( -1.582050 1.800255 7.979035) 148: 1367.78 4.726383 ( 1.325057 -0.387533 -1.679412) 149: 1370.94 36.003048 ( -3.925661 4.518586 0.417869) 150: 1372.43 93.434174 ( 7.142427 6.426693 -1.057132) 151: 1377.16 109.329797 ( -1.320915 10.208234 1.837642) 152: 1386.91 10.689461 ( -1.984970 0.537091 -2.541828) 153: 1390.35 43.527193 ( -4.638982 1.503899 -4.443571) 154: 1392.53 40.231901 ( 3.369628 -0.321932 -5.364128) 155: 1396.95 13.197764 ( 1.496606 2.730122 -1.871996) 156: 1410.47 27.244577 ( 5.173387 -0.673779 0.163307) 157: 1410.84 29.212705 ( -0.773789 -0.681848 5.305567) 158: 1417.50 1.062055 ( 0.884722 0.464562 -0.252000) 159: 1419.12 2.262862 ( -0.408766 -1.293132 0.650832) 160: 1419.31 5.621413 ( 2.076158 -1.142482 -0.075606) 161: 1424.51 53.531396 ( -0.651521 -7.198055 -1.137948) 162: 1436.10 1.378760 ( -0.952434 -0.115608 -0.676952) 163: 1439.10 2.296883 ( 0.402781 -0.572587 1.344171) 164: 1440.42 3.517721 ( -1.764135 -0.079678 0.631823) 165: 1442.66 2.217599 ( -0.880142 0.578843 1.052563) 166: 1444.22 2.250002 ( -0.192759 -1.290319 -0.740218) 167: 1444.91 1.652878 ( -0.368915 0.377909 -1.172162) 168: 1454.03 10.965764 ( 1.574886 -0.291295 -2.898387) 169: 1454.64 0.523303 ( 0.581040 0.410051 -0.132488) 170: 1455.20 14.368994 ( -2.402436 -0.085323 -2.930872) 171: 1456.81 10.754614 ( -1.714379 2.646877 -0.899756) 172: 1458.93 4.920148 ( 1.436405 -0.816465 -1.479957) 173: 1460.79 0.377856 ( -0.005027 0.052923 -0.612397) 174: 1461.99 7.635150 ( -1.922499 -1.980156 -0.134644) 175: 1475.33 0.030908 ( 0.122138 0.119700 -0.040769) 176: 1476.40 0.043107 ( -0.019174 0.195818 0.066295) 177: 1480.78 0.862824 ( 0.043860 0.878523 0.298492) 178: 1513.66 1.753862 ( -0.148417 1.293201 0.243854) 179: 1605.41 0.991174 ( -0.821312 0.157089 -0.540318) 180: 1605.44 1.501545 ( 0.820601 0.039946 -0.909155) 181: 1608.93 1.183706 ( 0.178722 1.072960 0.022836) 182: 1633.27 0.101938 ( 0.189674 -0.097424 0.237635) 183: 1661.56 0.272743 ( 0.045044 -0.503480 -0.131230) 184: 3002.02 95.119662 ( -2.803152 3.394612 8.702793) 185: 3014.59 31.027915 ( -4.019423 2.460703 -2.969359) 186: 3018.72 83.929832 ( -1.470036 3.777648 -8.215729) 187: 3022.72 100.374388 ( 7.853414 2.574539 -5.663040) 188: 3025.15 92.196624 ( 7.658792 -5.744606 0.734191) 189: 3028.85 85.133914 ( 5.923083 5.325056 4.657765) 190: 3042.33 50.250864 ( -0.743099 -0.496299 7.032237) 191: 3042.64 35.186191 ( 5.878789 -0.154912 -0.775910) 192: 3043.39 23.758602 ( -4.564390 0.820652 -1.500493) 193: 3111.81 10.095776 ( -1.255375 0.956969 -2.757539) 194: 3123.78 5.530576 ( -1.974376 -0.731462 -1.047558) 195: 3126.27 3.706014 ( 0.749745 0.564861 -1.680723) 196: 3126.85 5.803211 ( -2.020678 0.168930 -1.300590) 197: 3128.19 6.124094 ( 2.041938 1.360726 -0.320951) 198: 3128.60 15.528784 ( 1.769876 -3.311948 1.194708) 199: 3129.48 32.721679 ( 0.344711 5.470104 1.637319) 200: 3131.25 23.352931 ( -3.157983 -3.638794 -0.373172) 201: 3132.56 18.349876 ( -2.224617 2.656227 2.519011) 202: 3134.10 14.310232 ( -2.412661 -0.753448 2.814536) 203: 3137.07 24.320464 ( -0.544255 -1.705188 4.595278) 204: 3138.59 5.291278 ( 0.424522 1.132514 -1.956648) 205: 3138.75 24.661224 ( -3.365447 1.984294 -3.065546) 206: 3140.09 26.060492 ( -4.294081 2.238779 1.615309) 207: 3141.51 5.065359 ( 1.013588 -1.752333 0.983528) 208: 3144.86 25.356109 ( 1.886575 3.928475 2.522703) 209: 3145.59 42.582795 ( 3.485575 5.489004 0.551721) 210: 3146.29 46.428681 ( -1.411867 6.644031 0.540524) 211: 3163.23 0.370376 ( -0.005715 0.607782 0.030729) 212: 3174.23 14.663436 ( -2.250087 0.824835 -2.986669) 213: 3188.38 33.320191 ( -0.087809 5.669712 1.080207) 214: 3197.50 20.576335 ( 2.717363 -0.690756 3.565828) 215: 3200.24 11.862776 ( 0.249421 -3.329856 -0.844170) 216: 3277.35 1.510480 ( -0.959143 -0.432984 0.634862) 217: 3278.05 1.445737 ( 1.178180 0.197772 -0.136072) 218: 3278.21 0.874893 ( 0.346617 -0.405043 0.768564) 219: 3300.93 8.892014 ( -0.871303 -1.562598 2.385609) 220: 3301.17 6.291711 ( -1.522015 1.786795 0.884615) 221: 3303.37 7.677268 ( -2.406699 -1.312836 -0.401907) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 214 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 532.38 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ 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 excietd 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 ... -2859.50837244 Eh Zero point energy ... 0.61717240 Eh 387.28 kcal/mol Thermal vibrational correction ... 0.03176212 Eh 19.93 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 -2858.85660538 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03459466 Eh 21.71 kcal/mol Non-thermal (ZPE) correction 0.61717240 Eh 387.28 kcal/mol ----------------------------------------------------------------------- Total correction 0.65176706 Eh 408.99 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2858.85660538 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2858.85566117 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.05883016 Eh 36.92 kcal/mol Rotational entropy ... 0.01652052 Eh 10.37 kcal/mol Translational entropy ... 0.02123952 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09789912 Eh 61.43 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 26583759.2792952 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 26583759.2793 T*S(rot)= 11.02 kcal/mol T*S(tot)= 62.08 kcal/mol sn= 2 qrot/sn= 13291879.6396 T*S(rot)= 10.61 kcal/mol T*S(tot)= 61.67 kcal/mol sn= 3 qrot/sn= 8861253.0931 T*S(rot)= 10.37 kcal/mol T*S(tot)= 61.43 kcal/mol sn= 4 qrot/sn= 6645939.8198 T*S(rot)= 10.20 kcal/mol T*S(tot)= 61.26 kcal/mol sn= 5 qrot/sn= 5316751.8559 T*S(rot)= 10.06 kcal/mol T*S(tot)= 61.13 kcal/mol sn= 6 qrot/sn= 4430626.5465 T*S(rot)= 9.96 kcal/mol T*S(tot)= 61.02 kcal/mol sn= 7 qrot/sn= 3797679.8970 T*S(rot)= 9.86 kcal/mol T*S(tot)= 60.93 kcal/mol sn= 8 qrot/sn= 3322969.9099 T*S(rot)= 9.79 kcal/mol T*S(tot)= 60.85 kcal/mol sn= 9 qrot/sn= 2953751.0310 T*S(rot)= 9.72 kcal/mol T*S(tot)= 60.78 kcal/mol sn=10 qrot/sn= 2658375.9279 T*S(rot)= 9.65 kcal/mol T*S(tot)= 60.72 kcal/mol sn=11 qrot/sn= 2416705.3890 T*S(rot)= 9.60 kcal/mol T*S(tot)= 60.66 kcal/mol sn=12 qrot/sn= 2215313.2733 T*S(rot)= 9.55 kcal/mol T*S(tot)= 60.61 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2858.85566117 Eh Total entropy correction ... -0.09789912 Eh -61.43 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2858.95356029 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.55481215 Eh 348.15 kcal/mol Total Time for Numerical Frequencies : 70832.408 sec Time for Reference State(s) : 321.596 sec Time for Displacements : 70407.349 sec Timings for individual modules: Sum of individual times ... 2070.218 sec (= 34.504 min) GTO integral calculation ... 17.155 sec (= 0.286 min) 0.8 % SCF iterations ... 1737.031 sec (= 28.951 min) 83.9 % SCF Gradient evaluation ... 316.032 sec (= 5.267 min) 15.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 20 hours 9 minutes 54 seconds 991 msec