***************** * 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 4.0.1.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Ute Becker : Parallelization Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Dagmar Lenk : GEPOL surface Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2 Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Georgi Stoychev : AutoAux Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) 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 = Mexanthenecation.inp | 1> # Mexanthene cation | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %scf | 9> MaxIter 200 | 10> SOSCFStart 0.00033 | 11> end | 12> | 13> * xyz 1 2 | 14> C -2.73162686316979 1.54014103056959 -0.57815384956090 | 15> C -2.81374755614124 0.13298069556628 -0.60083132986159 | 16> C -1.41753543118376 2.19542184787115 -0.38011507239171 newGTO "def2-TZVPP" end | 17> C -0.27601516590013 1.26715297158918 -0.22788919951218 | 18> C -0.49308428996258 -0.13026537063104 -0.27112066956858 | 19> C -3.91380075475384 2.25532513069748 -0.74437129169959 | 20> C -5.12218150890948 1.59263386272285 -0.92506728769697 | 21> C -5.17720515941018 0.18870153549688 -0.94252506495511 | 22> C -4.02391678955965 -0.54942516269778 -0.77998896149238 | 23> C 1.03354869483579 1.69716850647182 -0.03671634748412 | 24> C 2.06421339055943 0.78090015877526 0.10311937180378 | 25> C 1.83890747875337 -0.62025595837653 0.05799416793605 | 26> C 0.54268240746161 -1.06198513034934 -0.13198435793890 | 27> H 1.24559141269404 2.76775117762864 0.00406871020497 | 28> H 3.08290078842997 1.14632992229041 0.25421785413805 | 29> H 0.29723645250758 -2.12446078615774 -0.17690032449354 | 30> H -4.02227388609017 -1.64068415571903 -0.78662559103187 | 31> H -6.03987989159865 2.16989659977671 -1.05538665728652 | 32> H -6.13317812747534 -0.31845989826851 -1.08557050254596 | 33> H -3.88316271400346 3.34711823670268 -0.73164997723482 | 34> H -1.46575616814564 2.85995210969252 0.49677348780617 | 35> O -1.71902772557649 -0.62895078008700 -0.44943771445353 | 36> H -1.21861404021254 2.88800530086011 -1.21209861932212 | 37> C 2.97870710565510 -1.56349107698057 0.21489283431661 | 38> H 3.47620993750463 -1.41058609322465 1.18612013556198 | 39> H 3.74259098749362 -1.38082289083475 -0.55769380909667 | 40> H 2.65830741619777 -2.61070178338463 0.14973006585945 | 41> * | 42> | 43> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.731627 1.540141 -0.578154 C -2.813748 0.132981 -0.600831 C -1.417535 2.195422 -0.380115 C -0.276015 1.267153 -0.227889 C -0.493084 -0.130265 -0.271121 C -3.913801 2.255325 -0.744371 C -5.122182 1.592634 -0.925067 C -5.177205 0.188702 -0.942525 C -4.023917 -0.549425 -0.779989 C 1.033549 1.697169 -0.036716 C 2.064213 0.780900 0.103119 C 1.838907 -0.620256 0.057994 C 0.542682 -1.061985 -0.131984 H 1.245591 2.767751 0.004069 H 3.082901 1.146330 0.254218 H 0.297236 -2.124461 -0.176900 H -4.022274 -1.640684 -0.786626 H -6.039880 2.169897 -1.055387 H -6.133178 -0.318460 -1.085571 H -3.883163 3.347118 -0.731650 H -1.465756 2.859952 0.496773 O -1.719028 -0.628951 -0.449438 H -1.218614 2.888005 -1.212099 C 2.978707 -1.563491 0.214893 H 3.476210 -1.410586 1.186120 H 3.742591 -1.380823 -0.557694 H 2.658307 -2.610702 0.149730 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.162027 2.910445 -1.092552 1 C 6.0000 0 12.011 -5.317212 0.251297 -1.135407 2 C 6.0000 0 12.011 -2.678754 4.148746 -0.718313 3 C 6.0000 0 12.011 -0.521593 2.394572 -0.430648 4 C 6.0000 0 12.011 -0.931794 -0.246166 -0.512344 5 C 6.0000 0 12.011 -7.396012 4.261947 -1.406658 6 C 6.0000 0 12.011 -9.679520 3.009642 -1.748124 7 C 6.0000 0 12.011 -9.783500 0.356594 -1.781114 8 C 6.0000 0 12.011 -7.604101 -1.038263 -1.473966 9 C 6.0000 0 12.011 1.953124 3.207184 -0.069384 10 C 6.0000 0 12.011 3.900798 1.475687 0.194867 11 C 6.0000 0 12.011 3.475032 -1.172114 0.109593 12 C 6.0000 0 12.011 1.025521 -2.006861 -0.249414 13 H 1.0000 0 1.008 2.353827 5.230292 0.007689 14 H 1.0000 0 1.008 5.825838 2.166250 0.480402 15 H 1.0000 0 1.008 0.561695 -4.014649 -0.334293 16 H 1.0000 0 1.008 -7.600996 -3.100444 -1.486507 17 H 1.0000 0 1.008 -11.413719 4.100510 -1.994392 18 H 1.0000 0 1.008 -11.590027 -0.601802 -2.051431 19 H 1.0000 0 1.008 -7.338114 6.325137 -1.382618 20 H 1.0000 0 1.008 -2.769878 5.404526 0.938766 21 O 8.0000 0 15.999 -3.248492 -1.188545 -0.849314 22 H 1.0000 0 1.008 -2.302847 5.457539 -2.290534 23 C 6.0000 0 12.011 5.628941 -2.954570 0.406089 24 H 1.0000 0 1.008 6.569085 -2.665621 2.241442 25 H 1.0000 0 1.008 7.072472 -2.609377 -1.053889 26 H 1.0000 0 1.008 5.023473 -4.933511 0.282949 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.409736955866 0.00000000 0.00000000 C 1 2 0 1.481704625897 119.68640352 0.00000000 C 3 1 2 1.479163391617 114.87563966 0.35965901 C 4 3 1 1.414837795579 119.88695417 359.69803668 C 1 2 3 1.391636319262 117.48850757 180.09657234 C 6 1 2 1.389962160144 120.59844547 0.00000000 C 7 6 1 1.405118626854 120.79885401 0.06620536 C 8 7 6 1.378884720181 120.04221369 359.96613376 C 4 3 1 1.391552343586 123.12543200 179.84263534 C 10 4 3 1.386135429311 120.61948625 179.84511435 C 11 10 4 1.419872354316 122.08095299 0.04705588 C 12 11 10 1.382539669272 117.93274473 0.00000000 H 10 4 3 1.092141378627 119.39073684 359.92594016 H 11 10 4 1.092745934793 119.08152341 180.12629207 H 13 12 11 1.091382462769 121.84021714 180.00018555 H 9 8 7 1.091280410267 122.40081805 179.97031974 H 7 6 1 1.091964160250 119.61002134 180.08713749 H 8 7 6 1.091585559077 120.00927897 180.01249549 H 6 1 2 1.092296986951 119.23944309 180.00416390 H 3 1 2 1.101298894649 109.53872421 236.91498496 O 5 4 3 1.335448019739 120.91374595 0.06236365 H 3 1 2 1.100653524731 109.72698073 124.17014762 C 12 11 10 1.487767747320 120.04748563 180.07130517 H 24 12 11 1.101894492427 110.54087833 59.42751093 H 24 12 11 1.101715195839 110.61700511 301.86165633 H 24 12 11 1.097065363141 112.03505212 180.52378053 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.664016767454 0.00000000 0.00000000 C 1 2 0 2.800015954310 119.68640352 0.00000000 C 3 1 2 2.795213717479 114.87563966 0.35965901 C 4 3 1 2.673655957565 119.88695417 359.69803668 C 1 2 3 2.629811521424 117.48850757 180.09657234 C 6 1 2 2.626647819186 120.59844547 0.00000000 C 7 6 1 2.655289390425 120.79885401 0.06620536 C 8 7 6 2.605714491391 120.04221369 359.96613376 C 4 3 1 2.629652830393 123.12543200 179.84263534 C 10 4 3 2.619416345923 120.61948625 179.84511435 C 11 10 4 2.683169894783 122.08095299 0.04705588 C 12 11 10 2.612621344206 117.93274473 0.00000000 H 10 4 3 2.063848105128 119.39073684 359.92594016 H 11 10 4 2.064990550715 119.08152341 180.12629207 H 13 12 11 2.062413961998 121.84021714 180.00018555 H 9 8 7 2.062221110718 122.40081805 179.97031974 H 7 6 1 2.063513210931 119.61002134 180.08713749 H 8 7 6 2.062797758399 120.00927897 180.01249549 H 6 1 2 2.064142162246 119.23944309 180.00416390 H 3 1 2 2.081153302477 109.53872421 236.91498496 O 5 4 3 2.523631023395 120.91374595 0.06236365 H 3 1 2 2.079933730077 109.72698073 124.17014762 C 12 11 10 2.811473593316 120.04748563 180.07130517 H 24 12 11 2.082278819162 110.54087833 59.42751093 H 24 12 11 2.081939997716 110.61700511 301.86165633 H 24 12 11 2.073153087348 112.03505212 180.52378053 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21O basis set group => 4 Atom 22H basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 ************************************************************ * 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 ... 248 # of primitive gaussian functions ... 466 # of contracted shells ... 131 # of contracted basis functions ... 287 Highest angular momentum ... 3 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals Pre-screening matrix ... done Shell pair data ... done ( 0.003 sec) ************************************************************ * 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 .... Mexanthenecation Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 103 Basis Dimension Dim .... 287 Nuclear Repulsion ENuc .... 906.6931654683 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 .... 200 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 Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.984e-04 Time for diagonalization ... 0.155 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.170 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) ... 34428 ( 0.0 sec) # of grid points (after weights+screening) ... 31211 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 31211 Total number of batches ... 501 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 90.16 (68.82%) Average number of basis functions per batch ... 199.84 (69.63%) Average number of large shells per batch ... 70.95 (78.69%) Average number of large basis fcns per batch ... 159.26 (79.69%) Maximum spatial batch extension ... 3.87, 2.88, 5.16 au Average spatial batch extension ... 0.07, 0.06, 0.07 au Time for grid setup = 0.211 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 ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 104.013830268 EX = -73.025089419 EC = -3.508504061 EX+EC = -76.533593480 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.5 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 -613.8414494607 0.000000000000 0.01201040 0.00028044 0.0971506 0.054848432 1 -613.8977899857 -0.056340524944 0.00823026 0.00022312 0.0875467 0.043105916 2 -613.9271229054 -0.029332919710 0.01124508 0.00030825 0.0695284 0.033717301 3 -613.9542855253 -0.027162619983 0.01566286 0.00044968 0.0406345 0.020167020 4 -613.9686789745 -0.014393449143 0.00299308 0.00005775 0.0080373 0.001877848 5 -613.9691226886 -0.000443714099 0.00531675 0.00012475 0.0053597 0.001409201 6 -613.9694668701 -0.000344181479 0.00279465 0.00004052 0.0027761 0.001667207 7 -613.9696284112 -0.000161541108 0.00129330 0.00002332 0.0007190 0.000416346 8 -613.9696329603 -0.000004549151 0.00097869 0.00001497 0.0004546 0.000487175 9 -613.9696470175 -0.000014057212 0.00027757 0.00000551 0.0003409 0.000196248 *** 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 10 -613.96964947 -0.0000024572 0.000261 0.000261 0.000555 0.000007 *** Restarting incremental Fock matrix formation *** 11 -613.96965183 -0.0000023508 0.000207 0.003449 0.000489 0.000007 12 -613.96965228 -0.0000004584 0.000202 0.001682 0.000291 0.000006 13 -613.96965345 -0.0000011631 0.000063 0.000491 0.000170 0.000003 14 -613.96965336 0.0000000894 0.000084 0.000556 0.000096 0.000002 15 -613.96965370 -0.0000003394 0.000021 0.000330 0.000058 0.000001 16 -613.96965367 0.0000000318 0.000032 0.000170 0.000038 0.000001 17 -613.96965372 -0.0000000510 0.000007 0.000042 0.000020 0.000000 18 -613.96965371 0.0000000031 0.000011 0.000027 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 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) ... 133908 ( 0.0 sec) # of grid points (after weights+screening) ... 119180 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.4 sec Reduced shell lists constructed in 0.5 sec Total number of grid points ... 119180 Total number of batches ... 1878 Average number of points per batch ... 63 Average number of grid points per atom ... 4414 Average number of shells per batch ... 90.38 (68.99%) Average number of basis functions per batch ... 199.94 (69.67%) Average number of large shells per batch ... 68.68 (75.99%) Average number of large basis fcns per batch ... 153.78 (76.91%) Maximum spatial batch extension ... 3.43, 3.72, 5.61 au Average spatial batch extension ... 0.04, 0.04, 0.05 au Final grid set up in 0.8 sec Final integration ... done ( 1.0 sec) Change in XC energy ... 0.000214186 Integrated number of electrons ... 102.999929971 Previous integrated no of electrons ... 103.010445551 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -613.96943953 Eh -16706.95782 eV Components: Nuclear Repulsion : 906.69316547 Eh 24672.37535 eV Electronic Energy : -1520.66260500 Eh -41379.33317 eV One Electron Energy: -2614.19397148 Eh -71135.83444 eV Two Electron Energy: 1093.53136648 Eh 29756.50127 eV Virial components: Potential Energy : -1222.76575228 Eh -33273.14769 eV Kinetic Energy : 608.79631275 Eh 16566.18988 eV Virial Ratio : 2.00849730 DFT components: N(Alpha) : 51.999965756743 electrons N(Beta) : 50.999964213969 electrons N(Total) : 102.999929970712 electrons E(X) : -73.462208980636 Eh E(C) : -4.100664808270 Eh E(XC) : -77.562873788907 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8385e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3223e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2075e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.6628e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6744e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Mexanthenecation.gbw) **** **** DENSITY FILE WAS UPDATED (Mexanthenecation.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Mexanthenecation.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.757557 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007557 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.209798 -522.7252 1 1.0000 -10.290640 -280.0225 2 1.0000 -10.286256 -279.9033 3 1.0000 -10.238707 -278.6094 4 1.0000 -10.233841 -278.4770 5 1.0000 -10.218586 -278.0619 6 1.0000 -10.215815 -277.9865 7 1.0000 -10.212169 -277.8872 8 1.0000 -10.210760 -277.8489 9 1.0000 -10.209672 -277.8193 10 1.0000 -10.209461 -277.8136 11 1.0000 -10.206545 -277.7342 12 1.0000 -10.206200 -277.7248 13 1.0000 -10.204943 -277.6906 14 1.0000 -10.171805 -276.7889 15 1.0000 -1.264772 -34.4162 16 1.0000 -1.003584 -27.3089 17 1.0000 -0.997177 -27.1346 18 1.0000 -0.940084 -25.5810 19 1.0000 -0.915003 -24.8985 20 1.0000 -0.890284 -24.2259 21 1.0000 -0.860429 -23.4135 22 1.0000 -0.832946 -22.6656 23 1.0000 -0.796688 -21.6790 24 1.0000 -0.785176 -21.3657 25 1.0000 -0.761476 -20.7208 26 1.0000 -0.729226 -19.8432 27 1.0000 -0.695144 -18.9158 28 1.0000 -0.677569 -18.4376 29 1.0000 -0.651942 -17.7402 30 1.0000 -0.642157 -17.4740 31 1.0000 -0.619242 -16.8504 32 1.0000 -0.611579 -16.6419 33 1.0000 -0.599086 -16.3019 34 1.0000 -0.581454 -15.8222 35 1.0000 -0.581271 -15.8172 36 1.0000 -0.568718 -15.4756 37 1.0000 -0.557686 -15.1754 38 1.0000 -0.553129 -15.0514 39 1.0000 -0.541423 -14.7329 40 1.0000 -0.532596 -14.4927 41 1.0000 -0.514595 -14.0028 42 1.0000 -0.513075 -13.9615 43 1.0000 -0.500053 -13.6071 44 1.0000 -0.484931 -13.1956 45 1.0000 -0.483628 -13.1602 46 1.0000 -0.477340 -12.9891 47 1.0000 -0.472036 -12.8447 48 1.0000 -0.417749 -11.3675 49 1.0000 -0.407034 -11.0760 50 1.0000 -0.393302 -10.7023 51 1.0000 -0.374362 -10.1869 52 0.0000 -0.199305 -5.4234 53 0.0000 -0.189330 -5.1519 54 0.0000 -0.173958 -4.7336 55 0.0000 -0.160195 -4.3591 56 0.0000 -0.075265 -2.0481 57 0.0000 -0.070696 -1.9237 58 0.0000 -0.069786 -1.8990 59 0.0000 -0.049830 -1.3559 60 0.0000 -0.044845 -1.2203 61 0.0000 -0.034950 -0.9510 62 0.0000 -0.034482 -0.9383 63 0.0000 -0.031350 -0.8531 64 0.0000 -0.015817 -0.4304 65 0.0000 -0.009805 -0.2668 66 0.0000 -0.007289 -0.1984 67 0.0000 0.008570 0.2332 68 0.0000 0.021428 0.5831 69 0.0000 0.023520 0.6400 70 0.0000 0.031556 0.8587 71 0.0000 0.043750 1.1905 72 0.0000 0.044411 1.2085 73 0.0000 0.073857 2.0098 74 0.0000 0.077104 2.0981 75 0.0000 0.081344 2.2135 76 0.0000 0.085542 2.3277 77 0.0000 0.111038 3.0215 78 0.0000 0.120183 3.2703 79 0.0000 0.124857 3.3975 80 0.0000 0.135302 3.6818 81 0.0000 0.148813 4.0494 82 0.0000 0.168915 4.5964 83 0.0000 0.178089 4.8461 84 0.0000 0.189415 5.1542 85 0.0000 0.195423 5.3177 86 0.0000 0.214553 5.8383 87 0.0000 0.221821 6.0361 88 0.0000 0.232745 6.3333 89 0.0000 0.252546 6.8721 90 0.0000 0.255160 6.9433 91 0.0000 0.268140 7.2965 92 0.0000 0.274456 7.4683 93 0.0000 0.290444 7.9034 94 0.0000 0.294892 8.0244 95 0.0000 0.306074 8.3287 96 0.0000 0.313563 8.5325 97 0.0000 0.320672 8.7259 98 0.0000 0.323795 8.8109 99 0.0000 0.329389 8.9631 100 0.0000 0.341799 9.3008 101 0.0000 0.359973 9.7954 102 0.0000 0.365530 9.9466 103 0.0000 0.375482 10.2174 104 0.0000 0.383366 10.4319 105 0.0000 0.391859 10.6630 106 0.0000 0.404602 11.0098 107 0.0000 0.410429 11.1683 108 0.0000 0.421420 11.4674 109 0.0000 0.436892 11.8884 110 0.0000 0.437698 11.9104 111 0.0000 0.440797 11.9947 112 0.0000 0.461623 12.5614 113 0.0000 0.477745 13.0001 114 0.0000 0.478591 13.0231 115 0.0000 0.486675 13.2431 116 0.0000 0.490557 13.3487 117 0.0000 0.491631 13.3780 118 0.0000 0.503079 13.6895 119 0.0000 0.507382 13.8066 120 0.0000 0.514456 13.9991 121 0.0000 0.518183 14.1005 122 0.0000 0.529062 14.3965 123 0.0000 0.530783 14.4433 124 0.0000 0.543966 14.8021 125 0.0000 0.546492 14.8708 126 0.0000 0.552649 15.0383 127 0.0000 0.559405 15.2222 128 0.0000 0.562062 15.2945 129 0.0000 0.568243 15.4627 130 0.0000 0.580002 15.7827 131 0.0000 0.588538 16.0149 132 0.0000 0.596025 16.2187 133 0.0000 0.606155 16.4943 134 0.0000 0.614183 16.7128 135 0.0000 0.615799 16.7567 136 0.0000 0.638015 17.3613 137 0.0000 0.653609 17.7856 138 0.0000 0.666546 18.1376 139 0.0000 0.681026 18.5317 140 0.0000 0.690049 18.7772 141 0.0000 0.704849 19.1799 142 0.0000 0.738871 20.1057 143 0.0000 0.774754 21.0821 144 0.0000 0.820153 22.3175 145 0.0000 0.828069 22.5329 146 0.0000 0.852998 23.2113 147 0.0000 0.863973 23.5099 148 0.0000 0.880327 23.9549 149 0.0000 0.921021 25.0623 150 0.0000 0.938467 25.5370 151 0.0000 0.967498 26.3270 152 0.0000 0.974133 26.5075 153 0.0000 0.996799 27.1243 154 0.0000 1.010319 27.4922 155 0.0000 1.020956 27.7816 156 0.0000 1.042753 28.3748 157 0.0000 1.052780 28.6476 158 0.0000 1.060334 28.8532 159 0.0000 1.064084 28.9552 160 0.0000 1.070309 29.1246 161 0.0000 1.082788 29.4642 162 0.0000 1.101054 29.9612 163 0.0000 1.106318 30.1044 164 0.0000 1.107598 30.1393 165 0.0000 1.154184 31.4070 166 0.0000 1.176532 32.0151 167 0.0000 1.184466 32.2310 168 0.0000 1.284560 34.9547 169 0.0000 1.312118 35.7045 170 0.0000 1.317615 35.8541 171 0.0000 1.337415 36.3929 172 0.0000 1.339100 36.4388 173 0.0000 1.355177 36.8762 174 0.0000 1.358237 36.9595 175 0.0000 1.375321 37.4244 176 0.0000 1.386089 37.7174 177 0.0000 1.390279 37.8314 178 0.0000 1.430203 38.9178 179 0.0000 1.471399 40.0388 180 0.0000 1.473721 40.1020 181 0.0000 1.498568 40.7781 182 0.0000 1.509309 41.0704 183 0.0000 1.517653 41.2974 184 0.0000 1.528171 41.5837 185 0.0000 1.536571 41.8122 186 0.0000 1.552805 42.2540 187 0.0000 1.567882 42.6642 188 0.0000 1.575431 42.8696 189 0.0000 1.583708 43.0949 190 0.0000 1.600927 43.5634 191 0.0000 1.608883 43.7799 192 0.0000 1.613484 43.9051 193 0.0000 1.615919 43.9714 194 0.0000 1.622142 44.1407 195 0.0000 1.625211 44.2242 196 0.0000 1.638538 44.5869 197 0.0000 1.640313 44.6352 198 0.0000 1.644296 44.7436 199 0.0000 1.645819 44.7850 200 0.0000 1.674428 45.5635 201 0.0000 1.675266 45.5863 202 0.0000 1.715272 46.6749 203 0.0000 1.729735 47.0685 204 0.0000 1.763260 47.9808 205 0.0000 1.771785 48.2127 206 0.0000 1.789503 48.6949 207 0.0000 1.803175 49.0669 208 0.0000 1.814667 49.3796 209 0.0000 1.829869 49.7933 210 0.0000 1.840290 50.0768 211 0.0000 1.851330 50.3773 212 0.0000 1.859797 50.6077 213 0.0000 1.879279 51.1378 214 0.0000 1.894907 51.5630 215 0.0000 1.901940 51.7544 216 0.0000 1.925423 52.3934 217 0.0000 1.935737 52.6741 218 0.0000 1.936856 52.7045 219 0.0000 1.952542 53.1314 220 0.0000 1.965630 53.4875 221 0.0000 1.972618 53.6777 222 0.0000 1.988880 54.1202 223 0.0000 2.031652 55.2841 224 0.0000 2.044948 55.6459 225 0.0000 2.054338 55.9014 226 0.0000 2.060709 56.0747 227 0.0000 2.067476 56.2589 228 0.0000 2.091440 56.9110 229 0.0000 2.108102 57.3644 230 0.0000 2.124814 57.8191 231 0.0000 2.127752 57.8991 232 0.0000 2.135872 58.1200 233 0.0000 2.148216 58.4559 234 0.0000 2.192501 59.6610 235 0.0000 2.194472 59.7146 236 0.0000 2.237153 60.8760 237 0.0000 2.244612 61.0790 238 0.0000 2.281985 62.0960 239 0.0000 2.296318 62.4860 240 0.0000 2.309765 62.8519 241 0.0000 2.338153 63.6244 242 0.0000 2.343470 63.7691 243 0.0000 2.390957 65.0612 244 0.0000 2.394042 65.1452 245 0.0000 2.407609 65.5144 246 0.0000 2.427904 66.0666 247 0.0000 2.438369 66.3514 248 0.0000 2.446244 66.5657 249 0.0000 2.460319 66.9487 250 0.0000 2.475739 67.3683 251 0.0000 2.492850 67.8339 252 0.0000 2.514695 68.4283 253 0.0000 2.555620 69.5420 254 0.0000 2.571762 69.9812 255 0.0000 2.605918 70.9106 256 0.0000 2.616239 71.1915 257 0.0000 2.621248 71.3278 258 0.0000 2.636577 71.7449 259 0.0000 2.722007 74.0696 260 0.0000 2.730261 74.2942 261 0.0000 2.773135 75.4608 262 0.0000 2.775881 75.5356 263 0.0000 2.815078 76.6022 264 0.0000 2.815689 76.6188 265 0.0000 2.818813 76.7038 266 0.0000 2.864549 77.9483 267 0.0000 2.890278 78.6485 268 0.0000 2.910426 79.1967 269 0.0000 2.948501 80.2328 270 0.0000 3.031668 82.4959 271 0.0000 3.058298 83.2205 272 0.0000 3.082835 83.8882 273 0.0000 3.176726 86.4431 274 0.0000 3.191753 86.8520 275 0.0000 3.252520 88.5056 276 0.0000 3.266209 88.8781 277 0.0000 3.274802 89.1119 278 0.0000 3.359380 91.4134 279 0.0000 3.470900 94.4480 280 0.0000 3.473917 94.5301 281 0.0000 3.572957 97.2251 282 0.0000 3.624075 98.6161 283 0.0000 3.726172 101.3943 284 0.0000 3.913830 106.5007 285 0.0000 4.094889 111.4276 286 0.0000 21.972431 597.9002 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.203360 -522.5500 1 1.0000 -10.289746 -279.9982 2 1.0000 -10.285502 -279.8827 3 1.0000 -10.236421 -278.5472 4 1.0000 -10.232280 -278.4345 5 1.0000 -10.218527 -278.0603 6 1.0000 -10.213248 -277.9166 7 1.0000 -10.212220 -277.8886 8 1.0000 -10.210524 -277.8425 9 1.0000 -10.208913 -277.7987 10 1.0000 -10.208877 -277.7977 11 1.0000 -10.206831 -277.7420 12 1.0000 -10.206303 -277.7276 13 1.0000 -10.205047 -277.6934 14 1.0000 -10.171755 -276.7875 15 1.0000 -1.253413 -34.1071 16 1.0000 -0.999134 -27.1878 17 1.0000 -0.992772 -27.0147 18 1.0000 -0.936960 -25.4960 19 1.0000 -0.911078 -24.7917 20 1.0000 -0.888193 -24.1690 21 1.0000 -0.857062 -23.3218 22 1.0000 -0.829954 -22.5842 23 1.0000 -0.791501 -21.5378 24 1.0000 -0.781568 -21.2676 25 1.0000 -0.758843 -20.6492 26 1.0000 -0.726789 -19.7769 27 1.0000 -0.692614 -18.8470 28 1.0000 -0.674925 -18.3656 29 1.0000 -0.649532 -17.6747 30 1.0000 -0.622852 -16.9487 31 1.0000 -0.616562 -16.7775 32 1.0000 -0.609387 -16.5823 33 1.0000 -0.596382 -16.2284 34 1.0000 -0.578484 -15.7413 35 1.0000 -0.569433 -15.4951 36 1.0000 -0.567820 -15.4512 37 1.0000 -0.555469 -15.1151 38 1.0000 -0.551624 -15.0105 39 1.0000 -0.536588 -14.6013 40 1.0000 -0.529112 -14.3979 41 1.0000 -0.511773 -13.9261 42 1.0000 -0.507155 -13.8004 43 1.0000 -0.498739 -13.5714 44 1.0000 -0.483700 -13.1621 45 1.0000 -0.482436 -13.1278 46 1.0000 -0.468945 -12.7606 47 1.0000 -0.467144 -12.7116 48 1.0000 -0.409752 -11.1499 49 1.0000 -0.396894 -10.8000 50 1.0000 -0.387485 -10.5440 51 0.0000 -0.332960 -9.0603 52 0.0000 -0.188442 -5.1278 53 0.0000 -0.183696 -4.9986 54 0.0000 -0.169033 -4.5996 55 0.0000 -0.146021 -3.9734 56 0.0000 -0.073853 -2.0096 57 0.0000 -0.069731 -1.8975 58 0.0000 -0.068525 -1.8647 59 0.0000 -0.044440 -1.2093 60 0.0000 -0.042913 -1.1677 61 0.0000 -0.034522 -0.9394 62 0.0000 -0.030624 -0.8333 63 0.0000 -0.028447 -0.7741 64 0.0000 -0.014383 -0.3914 65 0.0000 -0.008482 -0.2308 66 0.0000 -0.004917 -0.1338 67 0.0000 0.009399 0.2558 68 0.0000 0.021990 0.5984 69 0.0000 0.025538 0.6949 70 0.0000 0.032764 0.8915 71 0.0000 0.046144 1.2556 72 0.0000 0.049115 1.3365 73 0.0000 0.076295 2.0761 74 0.0000 0.079632 2.1669 75 0.0000 0.084578 2.3015 76 0.0000 0.087641 2.3848 77 0.0000 0.112928 3.0729 78 0.0000 0.123121 3.3503 79 0.0000 0.126681 3.4472 80 0.0000 0.136704 3.7199 81 0.0000 0.150491 4.0951 82 0.0000 0.171027 4.6539 83 0.0000 0.181016 4.9257 84 0.0000 0.191305 5.2057 85 0.0000 0.197302 5.3689 86 0.0000 0.217490 5.9182 87 0.0000 0.224501 6.1090 88 0.0000 0.234674 6.3858 89 0.0000 0.255339 6.9481 90 0.0000 0.257347 7.0028 91 0.0000 0.269903 7.3444 92 0.0000 0.276575 7.5260 93 0.0000 0.292424 7.9573 94 0.0000 0.296619 8.0714 95 0.0000 0.307158 8.3582 96 0.0000 0.317323 8.6348 97 0.0000 0.323274 8.7967 98 0.0000 0.326112 8.8740 99 0.0000 0.333157 9.0657 100 0.0000 0.343277 9.3410 101 0.0000 0.363506 9.8915 102 0.0000 0.367680 10.0051 103 0.0000 0.377391 10.2693 104 0.0000 0.385250 10.4832 105 0.0000 0.395608 10.7650 106 0.0000 0.410999 11.1838 107 0.0000 0.412080 11.2133 108 0.0000 0.423558 11.5256 109 0.0000 0.438277 11.9261 110 0.0000 0.441359 12.0100 111 0.0000 0.442455 12.0398 112 0.0000 0.463371 12.6090 113 0.0000 0.479600 13.0506 114 0.0000 0.483199 13.1485 115 0.0000 0.489542 13.3211 116 0.0000 0.493107 13.4181 117 0.0000 0.493305 13.4235 118 0.0000 0.503882 13.7113 119 0.0000 0.511920 13.9300 120 0.0000 0.516230 14.0473 121 0.0000 0.519814 14.1449 122 0.0000 0.530592 14.4381 123 0.0000 0.532642 14.4939 124 0.0000 0.545267 14.8375 125 0.0000 0.548316 14.9205 126 0.0000 0.553851 15.0711 127 0.0000 0.563163 15.3244 128 0.0000 0.564467 15.3599 129 0.0000 0.569649 15.5009 130 0.0000 0.581364 15.8197 131 0.0000 0.590312 16.0632 132 0.0000 0.604595 16.4519 133 0.0000 0.608010 16.5448 134 0.0000 0.616923 16.7873 135 0.0000 0.617252 16.7963 136 0.0000 0.640215 17.4211 137 0.0000 0.654942 17.8219 138 0.0000 0.667923 18.1751 139 0.0000 0.682376 18.5684 140 0.0000 0.691711 18.8224 141 0.0000 0.707256 19.2454 142 0.0000 0.741194 20.1689 143 0.0000 0.776132 21.1196 144 0.0000 0.822173 22.3725 145 0.0000 0.830073 22.5874 146 0.0000 0.855969 23.2921 147 0.0000 0.865659 23.5558 148 0.0000 0.893428 24.3114 149 0.0000 0.927828 25.2475 150 0.0000 0.940085 25.5810 151 0.0000 0.969707 26.3871 152 0.0000 0.975885 26.5552 153 0.0000 0.999014 27.1846 154 0.0000 1.012662 27.5559 155 0.0000 1.023964 27.8635 156 0.0000 1.048033 28.5184 157 0.0000 1.056939 28.7608 158 0.0000 1.063391 28.9363 159 0.0000 1.066986 29.0342 160 0.0000 1.072926 29.1958 161 0.0000 1.084836 29.5199 162 0.0000 1.104750 30.0618 163 0.0000 1.108622 30.1672 164 0.0000 1.110594 30.2208 165 0.0000 1.156686 31.4750 166 0.0000 1.178061 32.0567 167 0.0000 1.189155 32.3586 168 0.0000 1.286059 34.9954 169 0.0000 1.317690 35.8562 170 0.0000 1.318425 35.8762 171 0.0000 1.339773 36.4571 172 0.0000 1.341936 36.5159 173 0.0000 1.356930 36.9239 174 0.0000 1.364355 37.1260 175 0.0000 1.378961 37.5234 176 0.0000 1.387020 37.7427 177 0.0000 1.394482 37.9458 178 0.0000 1.433515 39.0079 179 0.0000 1.473231 40.0886 180 0.0000 1.476581 40.1798 181 0.0000 1.500584 40.8330 182 0.0000 1.511299 41.1245 183 0.0000 1.520559 41.3765 184 0.0000 1.530001 41.6334 185 0.0000 1.537851 41.8471 186 0.0000 1.554858 42.3099 187 0.0000 1.571310 42.7575 188 0.0000 1.577112 42.9154 189 0.0000 1.585243 43.1366 190 0.0000 1.602235 43.5990 191 0.0000 1.612041 43.8659 192 0.0000 1.616367 43.9836 193 0.0000 1.618472 44.0409 194 0.0000 1.623557 44.1792 195 0.0000 1.630230 44.3608 196 0.0000 1.639993 44.6265 197 0.0000 1.641871 44.6776 198 0.0000 1.646474 44.8028 199 0.0000 1.647059 44.8187 200 0.0000 1.678248 45.6674 201 0.0000 1.679136 45.6916 202 0.0000 1.718252 46.7560 203 0.0000 1.731420 47.1143 204 0.0000 1.766877 48.0792 205 0.0000 1.773974 48.2723 206 0.0000 1.791450 48.7478 207 0.0000 1.805437 49.1284 208 0.0000 1.818225 49.4764 209 0.0000 1.831417 49.8354 210 0.0000 1.843224 50.1567 211 0.0000 1.854457 50.4623 212 0.0000 1.862631 50.6848 213 0.0000 1.880889 51.1816 214 0.0000 1.897252 51.6269 215 0.0000 1.905353 51.8473 216 0.0000 1.928278 52.4711 217 0.0000 1.939037 52.7639 218 0.0000 1.941855 52.8406 219 0.0000 1.955511 53.2122 220 0.0000 1.967330 53.5338 221 0.0000 1.974922 53.7404 222 0.0000 1.991202 54.1834 223 0.0000 2.037441 55.4416 224 0.0000 2.046918 55.6995 225 0.0000 2.057556 55.9889 226 0.0000 2.065709 56.2108 227 0.0000 2.070203 56.3331 228 0.0000 2.093504 56.9671 229 0.0000 2.110391 57.4267 230 0.0000 2.128467 57.9185 231 0.0000 2.130125 57.9637 232 0.0000 2.139740 58.2253 233 0.0000 2.152219 58.5648 234 0.0000 2.196350 59.7657 235 0.0000 2.196921 59.7813 236 0.0000 2.239332 60.9353 237 0.0000 2.250393 61.2363 238 0.0000 2.286311 62.2137 239 0.0000 2.301329 62.6224 240 0.0000 2.311929 62.9108 241 0.0000 2.340916 63.6996 242 0.0000 2.350101 63.9495 243 0.0000 2.394550 65.1590 244 0.0000 2.397833 65.2484 245 0.0000 2.408895 65.5494 246 0.0000 2.431774 66.1719 247 0.0000 2.443412 66.4886 248 0.0000 2.449207 66.6463 249 0.0000 2.462286 67.0022 250 0.0000 2.481155 67.5157 251 0.0000 2.496388 67.9302 252 0.0000 2.516503 68.4775 253 0.0000 2.556294 69.5603 254 0.0000 2.572497 70.0012 255 0.0000 2.607048 70.9414 256 0.0000 2.617856 71.2355 257 0.0000 2.635478 71.7150 258 0.0000 2.637961 71.7826 259 0.0000 2.724381 74.1342 260 0.0000 2.731461 74.3268 261 0.0000 2.773869 75.4808 262 0.0000 2.777882 75.5900 263 0.0000 2.818156 76.6859 264 0.0000 2.824562 76.8602 265 0.0000 2.830536 77.0228 266 0.0000 2.865243 77.9672 267 0.0000 2.891124 78.6715 268 0.0000 2.912883 79.2636 269 0.0000 2.949824 80.2688 270 0.0000 3.037740 82.6611 271 0.0000 3.059146 83.2436 272 0.0000 3.085836 83.9699 273 0.0000 3.178088 86.4802 274 0.0000 3.194922 86.9383 275 0.0000 3.254764 88.5666 276 0.0000 3.267438 88.9115 277 0.0000 3.277553 89.1868 278 0.0000 3.363977 91.5385 279 0.0000 3.472834 94.5006 280 0.0000 3.475189 94.5647 281 0.0000 3.574742 97.2737 282 0.0000 3.625743 98.6615 283 0.0000 3.728661 101.4620 284 0.0000 3.919031 106.6423 285 0.0000 4.098320 111.5210 286 0.0000 21.972577 597.9042 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.119862 0.139425 1 C : 0.154613 0.065844 2 C : -0.256477 -0.034180 3 C : 0.115041 0.201426 4 C : 0.178704 0.074921 5 C : -0.028983 -0.059357 6 C : 0.056010 0.161502 7 C : 0.036313 -0.013398 8 C : -0.006150 0.041534 9 C : -0.024368 -0.081857 10 C : 0.057107 0.219602 11 C : -0.079826 -0.001318 12 C : -0.028549 0.016094 13 H : 0.033755 0.002323 14 H : 0.040913 -0.010373 15 H : 0.030464 -0.001850 16 H : 0.044516 -0.002861 17 H : 0.054152 -0.007768 18 H : 0.054116 -0.000100 19 H : 0.035695 0.001662 20 H : 0.150364 0.039262 21 O : -0.144185 0.204397 22 H : 0.147379 0.038708 23 C : 0.034376 0.001801 24 H : 0.081400 0.002566 25 H : 0.084460 0.002449 26 H : 0.059299 -0.000451 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.008102 s : 3.008102 pz : 0.960775 p : 2.828484 px : 0.948811 py : 0.918898 dz2 : 0.003123 d : 0.043552 dxz : 0.006669 dyz : 0.006570 dx2y2 : 0.015568 dxy : 0.011623 1 C s : 3.001128 s : 3.001128 pz : 0.985944 p : 2.770144 px : 0.798965 py : 0.985235 dz2 : 0.005804 d : 0.074115 dxz : 0.011896 dyz : 0.009831 dx2y2 : 0.020988 dxy : 0.025596 2 C s : 3.336235 s : 3.336235 pz : 0.976071 p : 2.865275 px : 0.901597 py : 0.987607 dz2 : 0.003154 d : 0.053780 dxz : 0.018578 dyz : -0.002718 dx2y2 : 0.020277 dxy : 0.014490 f0 : 0.000539 f : 0.001187 f+1 : -0.000024 f-1 : -0.000757 f+2 : -0.000574 f-2 : 0.000592 f+3 : 0.001084 f-3 : 0.000328 3 C s : 3.013584 s : 3.013584 pz : 0.947898 p : 2.827663 px : 0.924233 py : 0.955532 dz2 : 0.003104 d : 0.043712 dxz : 0.006660 dyz : 0.006541 dx2y2 : 0.014570 dxy : 0.012837 4 C s : 2.994935 s : 2.994935 pz : 0.966895 p : 2.750990 px : 0.764723 py : 1.019372 dz2 : 0.005817 d : 0.075371 dxz : 0.013612 dyz : 0.008971 dx2y2 : 0.023939 dxy : 0.023032 5 C s : 3.273196 s : 3.273196 pz : 0.967297 p : 2.722491 px : 0.947390 py : 0.807805 dz2 : 0.002618 d : 0.033295 dxz : 0.005844 dyz : 0.002859 dx2y2 : 0.011833 dxy : 0.010141 6 C s : 3.179156 s : 3.179156 pz : 0.896021 p : 2.730972 px : 0.902880 py : 0.932072 dz2 : 0.002415 d : 0.033862 dxz : 0.003810 dyz : 0.005298 dx2y2 : 0.010588 dxy : 0.011752 7 C s : 3.173947 s : 3.173947 pz : 0.926686 p : 2.756006 px : 0.901673 py : 0.927647 dz2 : 0.002445 d : 0.033735 dxz : 0.003793 dyz : 0.005126 dx2y2 : 0.010811 dxy : 0.011560 8 C s : 3.268716 s : 3.268716 pz : 0.962036 p : 2.705587 px : 0.939774 py : 0.803777 dz2 : 0.002671 d : 0.031847 dxz : 0.005950 dyz : 0.003062 dx2y2 : 0.010294 dxy : 0.009870 9 C s : 3.276423 s : 3.276423 pz : 0.967775 p : 2.714510 px : 0.956151 py : 0.790584 dz2 : 0.002599 d : 0.033435 dxz : 0.005798 dyz : 0.002988 dx2y2 : 0.012243 dxy : 0.009808 10 C s : 3.227545 s : 3.227545 pz : 0.887963 p : 2.682330 px : 0.857468 py : 0.936898 dz2 : 0.002377 d : 0.033018 dxz : 0.003157 dyz : 0.005664 dx2y2 : 0.011248 dxy : 0.010572 11 C s : 3.069373 s : 3.069373 pz : 0.917886 p : 2.965664 px : 1.022696 py : 1.025082 dz2 : 0.003155 d : 0.044789 dxz : 0.008008 dyz : 0.005714 dx2y2 : 0.015231 dxy : 0.012681 12 C s : 3.322520 s : 3.322520 pz : 0.985071 p : 2.675221 px : 0.899415 py : 0.790735 dz2 : 0.002691 d : 0.030808 dxz : 0.005409 dyz : 0.003072 dx2y2 : 0.008033 dxy : 0.011602 13 H s : 0.942137 s : 0.942137 pz : 0.004541 p : 0.024108 px : 0.003996 py : 0.015571 14 H s : 0.935130 s : 0.935130 pz : 0.004376 p : 0.023957 px : 0.014782 py : 0.004798 15 H s : 0.945237 s : 0.945237 pz : 0.004663 p : 0.024299 px : 0.003860 py : 0.015775 16 H s : 0.931170 s : 0.931170 pz : 0.004484 p : 0.024314 px : 0.003214 py : 0.016615 17 H s : 0.921886 s : 0.921886 pz : 0.004286 p : 0.023962 px : 0.012739 py : 0.006936 18 H s : 0.921758 s : 0.921758 pz : 0.004487 p : 0.024126 px : 0.013565 py : 0.006073 19 H s : 0.940247 s : 0.940247 pz : 0.004537 p : 0.024058 px : 0.003349 py : 0.016172 20 H s : 0.815801 s : 0.815801 pz : 0.017893 p : 0.033835 px : 0.003984 py : 0.011958 21 O s : 3.706568 s : 3.706568 pz : 1.584504 p : 4.417908 px : 1.193958 py : 1.639447 dz2 : 0.002403 d : 0.019709 dxz : 0.004145 dyz : 0.002439 dx2y2 : 0.003571 dxy : 0.007151 22 H s : 0.818794 s : 0.818794 pz : 0.016763 p : 0.033827 px : 0.004521 py : 0.012543 23 C s : 2.972706 s : 2.972706 pz : 1.037236 p : 2.968686 px : 0.964859 py : 0.966591 dz2 : 0.004800 d : 0.024232 dxz : 0.006512 dyz : 0.001818 dx2y2 : 0.005051 dxy : 0.006050 24 H s : 0.893419 s : 0.893419 pz : 0.013161 p : 0.025181 px : 0.007038 py : 0.004982 25 H s : 0.890356 s : 0.890356 pz : 0.010369 p : 0.025184 px : 0.009832 py : 0.004984 26 H s : 0.916368 s : 0.916368 pz : 0.005083 p : 0.024333 px : 0.004984 py : 0.014267 SPIN 0 C s : 0.013965 s : 0.013965 pz : 0.112511 p : 0.124839 px : 0.009875 py : 0.002454 dz2 : -0.000258 d : 0.000620 dxz : -0.000156 dyz : 0.001061 dx2y2 : 0.000014 dxy : -0.000042 1 C s : 0.002697 s : 0.002697 pz : 0.066575 p : 0.060183 px : -0.000112 py : -0.006280 dz2 : -0.000078 d : 0.002964 dxz : 0.001297 dyz : 0.001707 dx2y2 : 0.000057 dxy : -0.000019 2 C s : -0.014326 s : -0.014326 pz : -0.003913 p : -0.023006 px : -0.007075 py : -0.012018 dz2 : -0.000062 d : 0.003080 dxz : -0.000534 dyz : 0.004516 dx2y2 : -0.000408 dxy : -0.000432 f0 : 0.000081 f : 0.000072 f+1 : 0.000006 f-1 : 0.000037 f+2 : -0.000027 f-2 : 0.000003 f+3 : -0.000025 f-3 : -0.000003 3 C s : 0.020808 s : 0.020808 pz : 0.160775 p : 0.180018 px : 0.015629 py : 0.003614 dz2 : -0.000377 d : 0.000600 dxz : -0.000268 dyz : 0.001255 dx2y2 : 0.000004 dxy : -0.000014 4 C s : 0.002266 s : 0.002266 pz : 0.076370 p : 0.069414 px : 0.000791 py : -0.007747 dz2 : -0.000063 d : 0.003240 dxz : 0.001665 dyz : 0.001588 dx2y2 : 0.000049 dxy : 0.000002 5 C s : -0.010935 s : -0.010935 pz : -0.035663 p : -0.049924 px : -0.008671 py : -0.005591 dz2 : 0.000137 d : 0.001502 dxz : 0.001290 dyz : 0.000049 dx2y2 : 0.000023 dxy : 0.000003 6 C s : 0.019880 s : 0.019880 pz : 0.128104 p : 0.142068 px : 0.008847 py : 0.005117 dz2 : -0.000305 d : -0.000445 dxz : -0.000136 dyz : -0.000020 dx2y2 : 0.000008 dxy : 0.000008 7 C s : -0.004519 s : -0.004519 pz : -0.001996 p : -0.009970 px : -0.001907 py : -0.006067 dz2 : -0.000012 d : 0.001091 dxz : 0.000103 dyz : 0.000962 dx2y2 : 0.000029 dxy : 0.000009 8 C s : 0.002454 s : 0.002454 pz : 0.039282 p : 0.038817 px : 0.000221 py : -0.000686 dz2 : -0.000081 d : 0.000263 dxz : 0.000338 dyz : 0.000045 dx2y2 : -0.000029 dxy : -0.000010 9 C s : -0.015907 s : -0.015907 pz : -0.048407 p : -0.068149 px : -0.011477 py : -0.008264 dz2 : 0.000185 d : 0.002198 dxz : 0.001844 dyz : 0.000125 dx2y2 : 0.000037 dxy : 0.000007 10 C s : 0.027227 s : 0.027227 pz : 0.174341 p : 0.192890 px : 0.012348 py : 0.006202 dz2 : -0.000408 d : -0.000515 dxz : -0.000144 dyz : 0.000010 dx2y2 : 0.000019 dxy : 0.000009 11 C s : -0.002919 s : -0.002919 pz : 0.010228 p : 0.000430 px : -0.000727 py : -0.009070 dz2 : -0.000043 d : 0.001170 dxz : 0.000035 dyz : 0.001134 dx2y2 : 0.000025 dxy : 0.000019 12 C s : -0.000538 s : -0.000538 pz : 0.019158 p : 0.016264 px : -0.000470 py : -0.002424 dz2 : -0.000044 d : 0.000369 dxz : 0.000293 dyz : 0.000176 dx2y2 : -0.000063 dxy : 0.000007 13 H s : 0.002560 s : 0.002560 pz : -0.000207 p : -0.000237 px : -0.000013 py : -0.000017 14 H s : -0.011292 s : -0.011292 pz : 0.000883 p : 0.000919 px : 0.000072 py : -0.000036 15 H s : -0.001945 s : -0.001945 pz : 0.000091 p : 0.000095 px : -0.000011 py : 0.000015 16 H s : -0.003048 s : -0.003048 pz : 0.000177 p : 0.000186 px : -0.000012 py : 0.000022 17 H s : -0.008454 s : -0.008454 pz : 0.000656 p : 0.000686 px : 0.000040 py : -0.000010 18 H s : -0.000095 s : -0.000095 pz : 0.000007 p : -0.000005 px : 0.000001 py : -0.000013 19 H s : 0.001839 s : 0.001839 pz : -0.000155 p : -0.000177 px : -0.000012 py : -0.000011 20 H s : 0.039350 s : 0.039350 pz : -0.000140 p : -0.000089 px : 0.000048 py : 0.000003 21 O s : 0.004311 s : 0.004311 pz : 0.189385 p : 0.200519 px : 0.009473 py : 0.001661 dz2 : -0.000089 d : -0.000433 dxz : -0.000139 dyz : -0.000169 dx2y2 : -0.000013 dxy : -0.000023 22 H s : 0.038796 s : 0.038796 pz : -0.000142 p : -0.000087 px : 0.000049 py : 0.000006 23 C s : -0.000555 s : -0.000555 pz : 0.003272 p : 0.002252 px : -0.000283 py : -0.000738 dz2 : 0.000011 d : 0.000104 dxz : 0.000090 dyz : 0.000021 dx2y2 : -0.000014 dxy : -0.000004 24 H s : 0.002526 s : 0.002526 pz : 0.000004 p : 0.000040 px : 0.000008 py : 0.000028 25 H s : 0.002409 s : 0.002409 pz : -0.000001 p : 0.000040 px : 0.000012 py : 0.000029 26 H s : -0.000492 s : -0.000492 pz : 0.000037 p : 0.000041 px : -0.000002 py : 0.000006 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.215723 0.101562 1 C : 0.091528 0.066487 2 C : -0.856841 0.041488 3 C : 0.225157 0.146148 4 C : 0.099666 0.076875 5 C : 0.022103 -0.032005 6 C : 0.042342 0.129223 7 C : 0.017625 0.000431 8 C : -0.002101 0.040206 9 C : 0.021653 -0.042498 10 C : 0.053179 0.176056 11 C : 0.012164 0.012557 12 C : -0.015800 0.020167 13 H : 0.060301 -0.000135 14 H : 0.056116 -0.001290 15 H : 0.058558 -0.000734 16 H : 0.061783 -0.000774 17 H : 0.058587 -0.000990 18 H : 0.058967 -0.000205 19 H : 0.059485 -0.000111 20 H : 0.217251 0.024628 21 O : 0.099215 0.211106 22 H : 0.216648 0.024161 23 C : -0.050104 0.003282 24 H : 0.063693 0.002328 25 H : 0.063685 0.002230 26 H : 0.049416 -0.000192 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.759918 s : 2.759918 pz : 0.896303 p : 2.910435 px : 1.002504 py : 1.011629 dz2 : 0.007727 d : 0.113924 dxz : 0.015363 dyz : 0.013352 dx2y2 : 0.044960 dxy : 0.032522 1 C s : 2.829888 s : 2.829888 pz : 0.968196 p : 2.906242 px : 0.919794 py : 1.018253 dz2 : 0.012855 d : 0.172341 dxz : 0.023085 dyz : 0.019709 dx2y2 : 0.052601 dxy : 0.064091 2 C s : 2.946497 s : 2.946497 pz : 1.169383 p : 3.449805 px : 1.131540 py : 1.148882 dz2 : 0.050340 d : 0.410407 dxz : 0.070744 dyz : 0.082080 dx2y2 : 0.102677 dxy : 0.104566 f0 : 0.004005 f : 0.050132 f+1 : 0.005700 f-1 : 0.007015 f+2 : 0.006436 f-2 : 0.006070 f+3 : 0.012094 f-3 : 0.008813 3 C s : 2.760810 s : 2.760810 pz : 0.884486 p : 2.900193 px : 1.014125 py : 1.001582 dz2 : 0.007617 d : 0.113840 dxz : 0.015391 dyz : 0.013191 dx2y2 : 0.045472 dxy : 0.032168 4 C s : 2.830176 s : 2.830176 pz : 0.950363 p : 2.895332 px : 0.886362 py : 1.058607 dz2 : 0.012921 d : 0.174826 dxz : 0.026570 dyz : 0.017890 dx2y2 : 0.057730 dxy : 0.059715 5 C s : 2.851588 s : 2.851588 pz : 0.955178 p : 3.037685 px : 1.036629 py : 1.045878 dz2 : 0.006410 d : 0.088625 dxz : 0.012580 dyz : 0.005008 dx2y2 : 0.033981 dxy : 0.030645 6 C s : 2.868507 s : 2.868507 pz : 0.884225 p : 3.000480 px : 1.055129 py : 1.061126 dz2 : 0.006053 d : 0.088671 dxz : 0.007352 dyz : 0.010799 dx2y2 : 0.030879 dxy : 0.033588 7 C s : 2.863394 s : 2.863394 pz : 0.917995 p : 3.029919 px : 1.054172 py : 1.057752 dz2 : 0.006133 d : 0.089062 dxz : 0.007117 dyz : 0.010660 dx2y2 : 0.031896 dxy : 0.033256 8 C s : 2.864720 s : 2.864720 pz : 0.951604 p : 3.050528 px : 1.046548 py : 1.052376 dz2 : 0.006721 d : 0.086852 dxz : 0.013113 dyz : 0.005209 dx2y2 : 0.031190 dxy : 0.030619 9 C s : 2.850237 s : 2.850237 pz : 0.955165 p : 3.038793 px : 1.033128 py : 1.050500 dz2 : 0.006454 d : 0.089317 dxz : 0.012571 dyz : 0.005260 dx2y2 : 0.034735 dxy : 0.030296 10 C s : 2.870719 s : 2.870719 pz : 0.881886 p : 2.988401 px : 1.053671 py : 1.052844 dz2 : 0.005978 d : 0.087700 dxz : 0.005805 dyz : 0.011767 dx2y2 : 0.033037 dxy : 0.031113 11 C s : 2.857558 s : 2.857558 pz : 0.889699 p : 3.020366 px : 1.066710 py : 1.063957 dz2 : 0.007516 d : 0.109913 dxz : 0.014890 dyz : 0.011264 dx2y2 : 0.040634 dxy : 0.035610 12 C s : 2.862860 s : 2.862860 pz : 0.981030 p : 3.066820 px : 1.044517 py : 1.041273 dz2 : 0.006800 d : 0.086120 dxz : 0.011879 dyz : 0.005503 dx2y2 : 0.026852 dxy : 0.035085 13 H s : 0.870186 s : 0.870186 pz : 0.013436 p : 0.069513 px : 0.011908 py : 0.044168 14 H s : 0.874159 s : 0.874159 pz : 0.012986 p : 0.069724 px : 0.041825 py : 0.014914 15 H s : 0.869935 s : 0.869935 pz : 0.014242 p : 0.071507 px : 0.011860 py : 0.045406 16 H s : 0.867005 s : 0.867005 pz : 0.013542 p : 0.071212 px : 0.010487 py : 0.047183 17 H s : 0.871827 s : 0.871827 pz : 0.012728 p : 0.069586 px : 0.036062 py : 0.020796 18 H s : 0.871578 s : 0.871578 pz : 0.013172 p : 0.069455 px : 0.037857 py : 0.018426 19 H s : 0.871009 s : 0.871009 pz : 0.013434 p : 0.069507 px : 0.010519 py : 0.045554 20 H s : 0.718993 s : 0.718993 pz : 0.028850 p : 0.063756 px : 0.012777 py : 0.022129 21 O s : 3.391685 s : 3.391685 pz : 1.556718 p : 4.470754 px : 1.262398 py : 1.651638 dz2 : 0.004198 d : 0.038346 dxz : 0.007974 dyz : 0.002734 dx2y2 : 0.008528 dxy : 0.014912 22 H s : 0.719594 s : 0.719594 pz : 0.027504 p : 0.063758 px : 0.013427 py : 0.022827 23 C s : 2.833868 s : 2.833868 pz : 1.075742 p : 3.148465 px : 1.029017 py : 1.043706 dz2 : 0.013898 d : 0.067770 dxz : 0.018005 dyz : 0.003670 dx2y2 : 0.014130 dxy : 0.018067 24 H s : 0.868939 s : 0.868939 pz : 0.035895 p : 0.067368 px : 0.018861 py : 0.012612 25 H s : 0.868893 s : 0.868893 pz : 0.027494 p : 0.067422 px : 0.027146 py : 0.012782 26 H s : 0.883558 s : 0.883558 pz : 0.012893 p : 0.067025 px : 0.013757 py : 0.040375 SPIN 0 C s : 0.002440 s : 0.002440 pz : 0.092952 p : 0.098057 px : 0.004299 py : 0.000805 dz2 : -0.000278 d : 0.001065 dxz : -0.000237 dyz : 0.001895 dx2y2 : -0.000087 dxy : -0.000228 1 C s : 0.000100 s : 0.000100 pz : 0.062081 p : 0.058920 px : -0.001095 py : -0.002067 dz2 : 0.000112 d : 0.007468 dxz : 0.003220 dyz : 0.003746 dx2y2 : 0.000158 dxy : 0.000231 2 C s : -0.001932 s : -0.001932 pz : 0.010944 p : 0.003497 px : -0.002867 py : -0.004580 dz2 : 0.000642 d : 0.036521 dxz : 0.001794 dyz : 0.032307 dx2y2 : 0.000403 dxy : 0.001375 f0 : 0.001042 f : 0.003403 f+1 : 0.000406 f-1 : 0.000218 f+2 : 0.001203 f-2 : 0.000373 f+3 : 0.000078 f-3 : 0.000084 3 C s : 0.003681 s : 0.003681 pz : 0.133701 p : 0.141407 px : 0.006153 py : 0.001553 dz2 : -0.000423 d : 0.001060 dxz : -0.000579 dyz : 0.002432 dx2y2 : -0.000158 dxy : -0.000212 4 C s : 0.000225 s : 0.000225 pz : 0.071518 p : 0.068498 px : -0.001170 py : -0.001850 dz2 : 0.000187 d : 0.008152 dxz : 0.004173 dyz : 0.003361 dx2y2 : 0.000301 dxy : 0.000131 5 C s : -0.002046 s : -0.002046 pz : -0.028620 p : -0.033864 px : -0.003711 py : -0.001533 dz2 : 0.000294 d : 0.003905 dxz : 0.003059 dyz : 0.000182 dx2y2 : 0.000156 dxy : 0.000213 6 C s : 0.003920 s : 0.003920 pz : 0.118629 p : 0.126436 px : 0.005354 py : 0.002453 dz2 : -0.000337 d : -0.001133 dxz : -0.000319 dyz : -0.000182 dx2y2 : -0.000140 dxy : -0.000155 7 C s : -0.000786 s : -0.000786 pz : 0.001115 p : -0.001440 px : -0.000421 py : -0.002133 dz2 : 0.000030 d : 0.002657 dxz : 0.000312 dyz : 0.002064 dx2y2 : 0.000155 dxy : 0.000096 8 C s : 0.000734 s : 0.000734 pz : 0.037780 p : 0.038877 px : 0.000501 py : 0.000596 dz2 : -0.000049 d : 0.000596 dxz : 0.000728 dyz : 0.000061 dx2y2 : -0.000127 dxy : -0.000017 9 C s : -0.002756 s : -0.002756 pz : -0.038294 p : -0.045402 px : -0.004933 py : -0.002175 dz2 : 0.000402 d : 0.005659 dxz : 0.004356 dyz : 0.000366 dx2y2 : 0.000258 dxy : 0.000277 10 C s : 0.005259 s : 0.005259 pz : 0.161651 p : 0.172099 px : 0.007193 py : 0.003255 dz2 : -0.000435 d : -0.001301 dxz : -0.000326 dyz : -0.000164 dx2y2 : -0.000182 dxy : -0.000195 11 C s : -0.000507 s : -0.000507 pz : 0.012613 p : 0.010216 px : 0.000057 py : -0.002454 dz2 : -0.000001 d : 0.002847 dxz : 0.000180 dyz : 0.002376 dx2y2 : 0.000196 dxy : 0.000096 12 C s : 0.000066 s : 0.000066 pz : 0.019544 p : 0.019210 px : -0.000173 py : -0.000162 dz2 : -0.000008 d : 0.000891 dxz : 0.000711 dyz : 0.000308 dx2y2 : -0.000162 dxy : 0.000041 13 H s : 0.001037 s : 0.001037 pz : -0.000848 p : -0.001172 px : -0.000145 py : -0.000179 14 H s : -0.005302 s : -0.005302 pz : 0.003213 p : 0.004011 px : 0.000682 py : 0.000116 15 H s : -0.001104 s : -0.001104 pz : 0.000316 p : 0.000369 px : -0.000025 py : 0.000078 16 H s : -0.001594 s : -0.001594 pz : 0.000668 p : 0.000820 px : -0.000006 py : 0.000159 17 H s : -0.003934 s : -0.003934 pz : 0.002349 p : 0.002944 px : 0.000425 py : 0.000170 18 H s : -0.000099 s : -0.000099 pz : -0.000043 p : -0.000107 px : -0.000022 py : -0.000042 19 H s : 0.000753 s : 0.000753 pz : -0.000625 p : -0.000864 px : -0.000102 py : -0.000137 20 H s : 0.025224 s : 0.025224 pz : -0.000343 p : -0.000595 px : -0.000025 py : -0.000227 21 O s : 0.004927 s : 0.004927 pz : 0.196284 p : 0.206485 px : 0.008374 py : 0.001826 dz2 : -0.000036 d : -0.000306 dxz : -0.000220 dyz : 0.000104 dx2y2 : -0.000037 dxy : -0.000117 22 H s : 0.024744 s : 0.024744 pz : -0.000311 p : -0.000583 px : -0.000040 py : -0.000232 23 C s : -0.000078 s : -0.000078 pz : 0.003387 p : 0.003118 px : -0.000199 py : -0.000070 dz2 : 0.000028 d : 0.000242 dxz : 0.000222 dyz : 0.000035 dx2y2 : -0.000047 dxy : 0.000004 24 H s : 0.002279 s : 0.002279 pz : -0.000013 p : 0.000049 px : 0.000020 py : 0.000043 25 H s : 0.002180 s : 0.002180 pz : -0.000020 p : 0.000050 px : 0.000026 py : 0.000044 26 H s : -0.000306 s : -0.000306 pz : 0.000105 p : 0.000113 px : -0.000008 py : 0.000016 ***************************** * 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 5.8801 6.0000 0.1199 3.7749 3.7614 0.0135 1 C 5.8454 6.0000 0.1546 3.8680 3.8625 0.0055 2 C 6.2565 6.0000 -0.2565 4.0774 4.0766 0.0008 3 C 5.8850 6.0000 0.1150 3.7649 3.7373 0.0276 4 C 5.8213 6.0000 0.1787 3.8616 3.8545 0.0072 5 C 6.0290 6.0000 -0.0290 3.8422 3.8407 0.0015 6 C 5.9440 6.0000 0.0560 3.7863 3.7689 0.0174 7 C 5.9637 6.0000 0.0363 3.8023 3.8021 0.0001 8 C 6.0062 6.0000 -0.0062 3.8571 3.8553 0.0017 9 C 6.0244 6.0000 -0.0244 3.8372 3.8344 0.0028 10 C 5.9429 6.0000 0.0571 3.7974 3.7652 0.0322 11 C 6.0798 6.0000 -0.0798 3.9235 3.9231 0.0003 12 C 6.0285 6.0000 -0.0285 3.8529 3.8524 0.0005 13 H 0.9662 1.0000 0.0338 0.9856 0.9856 0.0000 14 H 0.9591 1.0000 0.0409 0.9929 0.9928 0.0001 15 H 0.9695 1.0000 0.0305 1.0056 1.0056 0.0000 16 H 0.9555 1.0000 0.0445 0.9950 0.9950 0.0000 17 H 0.9458 1.0000 0.0542 0.9824 0.9823 0.0001 18 H 0.9459 1.0000 0.0541 0.9833 0.9833 -0.0000 19 H 0.9643 1.0000 0.0357 0.9849 0.9849 0.0000 20 H 0.8496 1.0000 0.1504 0.9329 0.9313 0.0015 21 O 8.1442 8.0000 -0.1442 2.4563 2.4160 0.0403 22 H 0.8526 1.0000 0.1474 0.9331 0.9316 0.0015 23 C 5.9656 6.0000 0.0344 3.9114 3.9114 0.0000 24 H 0.9186 1.0000 0.0814 0.9879 0.9879 0.0000 25 H 0.9155 1.0000 0.0845 0.9877 0.9877 0.0000 26 H 0.9407 1.0000 0.0593 0.9961 0.9961 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.2236 B( 0-C , 2-C ) : 1.0202 B( 0-C , 5-C ) : 1.3681 B( 1-C , 8-C ) : 1.2995 B( 1-C , 21-O ) : 1.1216 B( 2-C , 3-C ) : 1.0220 B( 2-C , 20-H ) : 0.9290 B( 2-C , 22-H ) : 0.9286 B( 3-C , 4-C ) : 1.2049 B( 3-C , 9-C ) : 1.3511 B( 4-C , 12-C ) : 1.2797 B( 4-C , 21-O ) : 1.1503 B( 5-C , 6-C ) : 1.3453 B( 5-C , 19-H ) : 0.9996 B( 6-C , 7-C ) : 1.2894 B( 6-C , 17-H ) : 0.9837 B( 7-C , 8-C ) : 1.4239 B( 7-C , 18-H ) : 0.9839 B( 8-C , 16-H ) : 0.9912 B( 9-C , 10-C ) : 1.3557 B( 9-C , 13-H ) : 1.0010 B( 10-C , 11-C ) : 1.2455 B( 10-C , 14-H ) : 0.9882 B( 11-C , 12-C ) : 1.4201 B( 11-C , 23-C ) : 1.0752 B( 12-C , 15-H ) : 0.9952 B( 23-C , 24-H ) : 0.9386 B( 23-C , 25-H ) : 0.9405 B( 23-C , 26-H ) : 0.9579 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 28 sec Total time .... 28.616 sec Sum of individual times .... 27.372 sec ( 95.7%) Fock matrix formation .... 24.836 sec ( 86.8%) XC integration .... 5.630 sec ( 22.7% of F) Basis function eval. .... 0.206 sec ( 3.7% of XC) Density eval. .... 0.287 sec ( 5.1% of XC) XC-Functional eval. .... 0.036 sec ( 0.6% of XC) XC-Potential eval. .... 0.557 sec ( 9.9% of XC) Diagonalization .... 0.655 sec ( 2.3%) Density matrix formation .... 0.058 sec ( 0.2%) Population analysis .... 0.095 sec ( 0.3%) Initial guess .... 0.334 sec ( 1.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.424 sec ( 1.5%) Grid generation .... 0.970 sec ( 3.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -613.969439533240 ------------------------- -------------------- ************************************************************ * 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 ... 27 Basis set dimensions ... 287 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 : 0.002208247 -0.000286601 0.000334778 2 C : -0.000058221 0.000319425 0.000000739 3 C : -0.000144844 -0.002068675 -0.000116823 4 C : -0.002036714 0.000656476 -0.000269797 5 C : -0.000578034 0.000167531 -0.000083434 6 C : -0.001361119 0.000413758 -0.000196327 7 C : 0.000613914 0.000458316 0.000104963 8 C : -0.000146134 0.000177530 -0.000007408 9 C : 0.000814174 -0.000214983 0.000120496 10 C : 0.001272459 0.000018514 0.000171909 11 C : -0.000074092 0.000417680 -0.000013329 12 C : -0.001068431 0.000542042 -0.000158776 13 C : 0.000189286 -0.000543962 0.000016214 14 H : -0.000276472 -0.000212610 -0.000046454 15 H : -0.000185892 0.000012408 -0.000030275 16 H : 0.000011190 0.000022555 0.000000168 17 H : -0.000047414 0.000055080 0.000005325 18 H : 0.000089139 -0.000049438 0.000011213 19 H : 0.000056535 -0.000011385 0.000009027 20 H : 0.000287335 -0.000209535 0.000038134 21 H : 0.000092708 0.000030110 -0.000255463 22 O : 0.000522279 -0.000005827 0.000086153 23 H : 0.000003818 0.000050381 0.000298672 24 C : 0.000522212 -0.000419295 0.000079857 25 H : -0.000051066 0.000356844 -0.000061129 26 H : -0.000084819 0.000357737 0.000049769 27 H : -0.000570045 -0.000034077 -0.000088203 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0048356829 RMS gradient ... 0.0005372981 MAX gradient ... 0.0022082465 ------- TIMINGS ------- Total SCF gradient time ... 5.409 sec One electron gradient .... 0.041 sec ( 0.8%) Prescreening matrices .... 0.039 sec ( 0.7%) Two electron gradient .... 3.762 sec ( 69.6%) XC gradient .... 1.297 sec ( 24.0%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... Mexanthenecation.gbw Electron density file ... Mexanthenecation.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-2.370274, 0.851814 -0.709717) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -6.24757 0.27280 -0.90491 Nuclear contribution : 6.36476 0.25067 0.92937 ----------------------------------------- Total Dipole Moment : 0.11719 0.52347 0.02446 ----------------------------------------- Magnitude (a.u.) : 0.53699 Magnitude (Debye) : 1.36492 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 27 Central differences ... used Number of displacements ... 162 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >Mexanthenecation.lastscf Integral program output ... >Mexanthenecation.lastint Gradient program output ... >Mexanthenecation.lastgrad Dipole moment program output ... >Mexanthenecation.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: 41.36 cm**-1 7: 81.99 cm**-1 8: 92.41 cm**-1 9: 148.68 cm**-1 10: 190.56 cm**-1 11: 216.33 cm**-1 12: 289.20 cm**-1 13: 307.46 cm**-1 14: 319.48 cm**-1 15: 371.19 cm**-1 16: 430.24 cm**-1 17: 447.02 cm**-1 18: 452.18 cm**-1 19: 489.28 cm**-1 20: 518.22 cm**-1 21: 560.04 cm**-1 22: 570.03 cm**-1 23: 595.28 cm**-1 24: 652.52 cm**-1 25: 674.52 cm**-1 26: 727.43 cm**-1 27: 746.28 cm**-1 28: 782.02 cm**-1 29: 786.59 cm**-1 30: 824.35 cm**-1 31: 829.71 cm**-1 32: 850.99 cm**-1 33: 879.46 cm**-1 34: 888.21 cm**-1 35: 919.33 cm**-1 36: 961.19 cm**-1 37: 985.99 cm**-1 38: 995.49 cm**-1 39: 1013.26 cm**-1 40: 1024.26 cm**-1 41: 1030.59 cm**-1 42: 1047.32 cm**-1 43: 1126.03 cm**-1 44: 1147.89 cm**-1 45: 1161.06 cm**-1 46: 1170.83 cm**-1 47: 1181.16 cm**-1 48: 1194.73 cm**-1 49: 1228.55 cm**-1 50: 1231.96 cm**-1 51: 1267.31 cm**-1 52: 1285.69 cm**-1 53: 1294.24 cm**-1 54: 1337.51 cm**-1 55: 1348.12 cm**-1 56: 1369.66 cm**-1 57: 1412.99 cm**-1 58: 1418.52 cm**-1 59: 1432.91 cm**-1 60: 1446.46 cm**-1 61: 1458.37 cm**-1 62: 1492.04 cm**-1 63: 1519.27 cm**-1 64: 1539.56 cm**-1 65: 1578.19 cm**-1 66: 1616.97 cm**-1 67: 1646.05 cm**-1 68: 1669.02 cm**-1 69: 2973.35 cm**-1 70: 2998.84 cm**-1 71: 3044.26 cm**-1 72: 3126.09 cm**-1 73: 3173.28 cm**-1 74: 3203.06 cm**-1 75: 3204.95 cm**-1 76: 3216.21 cm**-1 77: 3216.88 cm**-1 78: 3222.12 cm**-1 79: 3225.12 cm**-1 80: 3233.31 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.023012 -0.026041 0.001602 0.125825 -0.006281 47 -0.000604 -0.000362 -0.001182 0.000027 0.005221 -0.000279 48 0.000001 0.000016 -0.000009 -0.000566 0.000026 -0.003050 49 0.000136 0.000251 0.000986 -0.074470 -0.001965 -0.352987 50 -0.000013 -0.000006 0.000008 -0.000585 -0.000052 -0.002798 51 -0.000198 0.003111 0.012816 -0.351154 0.006730 -0.431747 52 0.000129 -0.001980 -0.008097 0.223426 -0.004228 0.267983 53 -0.000021 0.000442 0.001764 -0.050080 0.000938 -0.061656 54 0.000016 -0.000710 -0.002322 0.140563 -0.001147 0.589855 55 0.000009 -0.000384 -0.001196 0.073901 -0.000580 0.311584 56 0.000020 -0.000103 -0.000362 0.021171 -0.000180 0.088713 57 -0.000001 0.000090 0.000729 -0.022306 -0.000058 0.011338 58 -0.000123 0.003659 0.028340 -0.885345 -0.002662 0.390612 59 0.000011 0.000050 0.000340 -0.009994 -0.000033 0.004726 60 -0.000035 -0.000215 0.000934 -0.000971 -0.001228 0.000707 61 -0.000055 -0.000609 -0.001303 -0.001161 0.001078 0.000626 62 -0.000077 -0.000864 -0.001354 -0.001421 0.000756 0.000817 63 -0.000002 -0.000105 0.000019 0.000018 0.000103 -0.000058 64 -0.000001 0.000013 0.000069 0.000065 -0.000052 0.000078 65 0.000002 -0.000020 0.000008 0.000001 0.000015 -0.000004 66 0.000137 -0.000439 0.000513 -0.001691 -0.000940 0.001046 67 0.000266 -0.000570 -0.001519 -0.001568 0.001469 0.000808 68 -0.000317 0.000658 0.001693 0.001531 -0.001567 -0.000767 69 -0.013598 -0.049321 -0.000950 -0.000339 -0.001005 -0.000067 70 -0.001919 -0.079322 -0.000952 -0.000402 -0.001238 -0.000084 71 0.091076 -0.008932 -0.000092 -0.000075 -0.000145 -0.000019 72 -0.326148 0.129191 0.003401 0.001131 0.003257 0.000225 73 -0.104654 0.034469 -0.000295 0.000378 -0.000006 0.000075 74 -0.620016 0.273730 0.005942 0.002280 0.005837 0.000434 75 0.490275 0.203899 0.005753 0.001612 0.005220 0.000302 76 0.123326 0.043210 0.000287 0.000359 0.000408 0.000068 77 -0.483722 -0.219148 -0.005322 -0.001646 -0.004914 -0.000306 78 -0.000601 0.267193 0.003794 0.001255 0.004408 0.000244 79 0.004016 0.855381 0.008736 0.004114 0.011444 0.000772 80 0.013632 0.053993 0.000735 0.000226 0.000843 0.000039 78 79 80 0 -0.000008 0.001164 -0.000467 1 0.000075 -0.000808 -0.000096 2 -0.000001 0.000161 -0.000068 3 0.000366 -0.002206 -0.002984 4 -0.000003 -0.001251 -0.001261 5 0.000049 -0.000352 -0.000436 6 -0.000008 -0.000070 0.000004 7 0.000034 0.000113 0.000059 8 -0.000017 -0.000024 0.000021 9 -0.000196 -0.000086 0.000001 10 0.000369 -0.000100 -0.000055 11 -0.000029 -0.000018 -0.000002 12 -0.003296 0.000259 0.000197 13 0.002505 -0.000091 -0.000021 14 -0.000444 0.000044 0.000031 15 0.000105 0.003145 -0.001641 16 -0.000034 0.019722 -0.008699 17 0.000016 0.000605 -0.000294 18 -0.000866 -0.051128 0.023732 19 0.000611 0.031781 -0.017471 20 -0.000121 -0.007259 0.003364 21 -0.001107 -0.021370 0.053530 22 -0.000710 -0.016769 0.025791 23 -0.000171 -0.003245 0.007996 24 -0.000015 0.001437 -0.002710 25 0.000649 0.055750 0.062162 26 -0.000003 0.000560 0.000020 27 0.001644 0.000027 -0.000005 28 0.010361 0.000126 0.000111 29 0.000335 -0.000001 -0.000004 30 0.005571 0.000441 -0.000046 31 0.002017 0.000141 -0.000041 32 0.000824 0.000066 -0.000012 33 0.004102 -0.000060 0.000057 34 0.001020 -0.000035 0.000011 35 0.000597 -0.000007 0.000009 36 -0.019538 0.000317 -0.000206 37 -0.085623 0.001573 -0.000629 38 -0.003590 0.000058 -0.000030 39 -0.022462 -0.000251 -0.000219 40 -0.113584 -0.001257 -0.001236 41 -0.004239 -0.000063 -0.000065 42 -0.057639 -0.005182 0.000838 43 -0.020758 -0.001789 0.000312 44 -0.008558 -0.000740 0.000124 45 0.215592 -0.003853 0.001674 46 0.962200 -0.017440 0.007513 47 0.039936 -0.000655 0.000301 48 -0.000034 -0.003760 -0.001199 49 -0.008216 -0.634333 -0.679174 50 -0.000026 -0.004693 -0.004645 51 0.009585 0.565891 -0.265626 52 -0.006071 -0.355648 0.168927 53 0.001327 0.080589 -0.037796 54 0.012924 0.264711 -0.569498 55 0.006867 0.144158 -0.300168 56 0.001935 0.039734 -0.085536 57 -0.000130 -0.007366 0.003582 58 0.000802 -0.208750 0.088997 59 0.000034 -0.002674 0.001180 60 0.000221 -0.000274 0.000174 61 -0.000622 -0.000259 -0.000122 62 -0.000312 -0.000496 -0.000555 63 0.000073 0.000144 0.000152 64 -0.000183 0.000102 0.000100 65 0.000008 0.000032 0.000034 66 0.000081 -0.000496 0.000138 67 -0.000765 -0.000393 0.000082 68 0.000509 0.000544 0.000250 69 -0.000692 0.000089 -0.000026 70 -0.001826 0.000144 -0.000065 71 -0.000057 0.000040 -0.000004 72 0.000394 -0.000232 0.000062 73 0.000855 -0.000100 0.000015 74 0.002259 -0.000524 0.000091 75 0.001669 -0.000222 0.000099 76 0.001208 -0.000043 0.000036 77 -0.002906 0.000210 -0.000138 78 0.004722 -0.000491 0.000196 79 0.021696 -0.001688 0.000709 80 0.001041 -0.000081 0.000048 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 41.36 0.121782 ( -0.175464 0.080232 0.290787) 7: 81.99 0.452542 ( 0.321007 0.085203 -0.585010) 8: 92.41 1.002746 ( 0.445484 0.029420 -0.896340) 9: 148.68 4.416074 ( 0.037485 0.016532 -2.101046) 10: 190.56 2.206611 ( 1.231692 0.812025 0.173669) 11: 216.33 2.325230 ( -0.167208 -0.156375 1.507587) 12: 289.20 0.389069 ( 0.046550 0.017264 0.621775) 13: 307.46 0.461919 ( -0.206354 -0.036730 -0.646520) 14: 319.48 1.825155 ( 1.181166 -0.626029 0.195166) 15: 371.19 0.973317 ( -0.979342 -0.055248 -0.105609) 16: 430.24 8.421656 ( -0.724882 -0.041618 2.809710) 17: 447.02 1.353966 ( -1.130096 0.248071 -0.123733) 18: 452.18 0.093922 ( -0.025458 0.300270 0.055787) 19: 489.28 0.185151 ( -0.180798 0.379367 -0.092432) 20: 518.22 1.205106 ( 0.747670 0.050400 -0.802219) 21: 560.04 11.398545 ( -3.333448 0.132423 -0.518778) 22: 570.03 7.077347 ( -0.321679 -0.065685 2.639992) 23: 595.28 46.342782 ( -6.723043 0.512237 -0.938663) 24: 652.52 5.175361 ( 1.299330 -1.855675 0.208742) 25: 674.52 7.327990 ( 0.552907 0.052807 -2.649433) 26: 727.43 4.930832 ( 0.313317 -0.114496 -2.195348) 27: 746.28 3.346895 ( -1.673765 -0.696223 -0.246334) 28: 782.02 11.235778 ( 3.108771 0.910342 0.861740) 29: 786.59 47.479255 ( 0.587682 0.224650 -6.861736) 30: 824.35 10.854476 ( -0.187126 0.084224 3.288216) 31: 829.71 26.809446 ( -5.052100 0.962948 -0.598716) 32: 850.99 14.593862 ( 0.845882 0.083516 -3.724429) 33: 879.46 3.882259 ( 0.695799 -1.842027 0.071126) 34: 888.21 2.950471 ( 0.542093 0.293646 -1.603240) 35: 919.33 0.227654 ( 0.277080 0.201150 0.332293) 36: 961.19 21.919784 ( -4.616294 0.439148 -0.645570) 37: 985.99 1.555530 ( -0.553161 0.211027 1.097730) 38: 995.49 5.273213 ( -0.542252 -0.152406 2.226196) 39: 1013.26 51.787302 ( 7.105671 -0.504526 1.020878) 40: 1024.26 0.316294 ( -0.428322 -0.026394 0.363508) 41: 1030.59 8.426712 ( -0.249522 -0.174565 2.886863) 42: 1047.32 8.052542 ( -2.776592 0.459176 -0.363641) 43: 1126.03 42.054789 ( -6.052137 -2.165214 -0.859227) 44: 1147.89 42.637269 ( -5.663789 -3.142792 -0.825607) 45: 1161.06 64.525272 ( 7.514561 -2.643141 1.034627) 46: 1170.83 0.125919 ( 0.318214 0.155429 -0.022378) 47: 1181.16 1.094187 ( 0.637733 0.818564 0.132048) 48: 1194.73 37.225524 ( -6.008061 0.757440 -0.744989) 49: 1228.55 44.260706 ( -6.554297 0.713070 -0.890747) 50: 1231.96 17.985003 ( -4.133559 0.751468 -0.577919) 51: 1267.31 374.683132 ( 18.989015 -2.600029 2.709294) 52: 1285.69 22.125903 ( 4.636467 -0.342751 0.715260) 53: 1294.24 50.112668 ( 6.993384 -0.557105 0.945981) 54: 1337.51 39.628078 ( -2.385197 -5.817429 -0.310530) 55: 1348.12 64.766911 ( -7.691562 2.078976 -1.133425) 56: 1369.66 57.945799 ( -7.317982 1.704652 -1.219468) 57: 1412.99 34.957833 ( -5.845165 0.888851 -0.042739) 58: 1418.52 15.181567 ( 0.497281 -0.608037 3.816356) 59: 1432.91 32.280127 ( 5.645901 -0.324839 0.546267) 60: 1446.46 20.722575 ( 1.894120 4.109512 0.496788) 61: 1458.37 15.173218 ( -2.592226 2.885260 -0.358971) 62: 1492.04 30.996864 ( -4.310089 -3.460835 -0.665294) 63: 1519.27 7.892425 ( -2.226070 1.689398 -0.288045) 64: 1539.56 9.055920 ( -2.215597 2.015422 -0.291758) 65: 1578.19 445.927755 (-20.411024 4.554030 -2.928936) 66: 1616.97 6.670812 ( 1.998117 -1.610544 0.290668) 67: 1646.05 25.876486 ( 4.959159 0.871403 0.723800) 68: 1669.02 45.608780 ( -6.601705 1.044948 -0.966624) 69: 2973.35 11.786793 ( 1.501211 3.038124 0.550422) 70: 2998.84 3.898300 ( 0.306805 0.486581 -1.888759) 71: 3044.26 15.366464 ( -3.873411 0.287926 -0.529383) 72: 3126.09 0.146458 ( 0.014435 0.040553 -0.380269) 73: 3173.28 18.398050 ( 3.966632 -1.527337 0.575431) 74: 3203.06 0.736264 ( 0.681287 -0.515973 0.076704) 75: 3204.95 1.990169 ( -1.347968 -0.369496 -0.191376) 76: 3216.21 0.582404 ( -0.013777 0.763007 0.005780) 77: 3216.88 0.054651 ( 0.048387 -0.228699 0.002662) 78: 3222.12 4.665666 ( 0.774511 2.013038 0.116098) 79: 3225.12 3.519069 ( 0.970708 -1.601556 0.108692) 80: 3233.31 5.905981 ( -1.779686 -1.637706 -0.237943) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 75 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 196.25 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 41.36 E(vib) ... 0.54 freq. 81.99 E(vib) ... 0.48 freq. 92.41 E(vib) ... 0.47 freq. 148.68 E(vib) ... 0.41 freq. 190.56 E(vib) ... 0.36 freq. 216.33 E(vib) ... 0.34 freq. 289.20 E(vib) ... 0.27 freq. 307.46 E(vib) ... 0.26 freq. 319.48 E(vib) ... 0.25 freq. 371.19 E(vib) ... 0.21 freq. 430.24 E(vib) ... 0.18 freq. 447.02 E(vib) ... 0.17 freq. 452.18 E(vib) ... 0.16 freq. 489.28 E(vib) ... 0.15 freq. 518.22 E(vib) ... 0.13 freq. 560.04 E(vib) ... 0.12 freq. 570.03 E(vib) ... 0.11 freq. 595.28 E(vib) ... 0.10 freq. 652.52 E(vib) ... 0.08 freq. 674.52 E(vib) ... 0.08 freq. 727.43 E(vib) ... 0.06 freq. 746.28 E(vib) ... 0.06 freq. 782.02 E(vib) ... 0.05 freq. 786.59 E(vib) ... 0.05 freq. 824.35 E(vib) ... 0.04 freq. 829.71 E(vib) ... 0.04 freq. 850.99 E(vib) ... 0.04 freq. 879.46 E(vib) ... 0.04 freq. 888.21 E(vib) ... 0.04 freq. 919.33 E(vib) ... 0.03 freq. 961.19 E(vib) ... 0.03 freq. 985.99 E(vib) ... 0.02 freq. 995.49 E(vib) ... 0.02 freq. 1013.26 E(vib) ... 0.02 freq. 1024.26 E(vib) ... 0.02 freq. 1030.59 E(vib) ... 0.02 freq. 1047.32 E(vib) ... 0.02 freq. 1126.03 E(vib) ... 0.01 freq. 1147.89 E(vib) ... 0.01 freq. 1161.06 E(vib) ... 0.01 freq. 1170.83 E(vib) ... 0.01 freq. 1181.16 E(vib) ... 0.01 freq. 1194.73 E(vib) ... 0.01 freq. 1228.55 E(vib) ... 0.01 freq. 1231.96 E(vib) ... 0.01 freq. 1267.31 E(vib) ... 0.01 freq. 1285.69 E(vib) ... 0.01 freq. 1294.24 E(vib) ... 0.01 freq. 1337.51 E(vib) ... 0.01 freq. 1348.12 E(vib) ... 0.01 freq. 1369.66 E(vib) ... 0.01 freq. 1412.99 E(vib) ... 0.00 freq. 1418.52 E(vib) ... 0.00 freq. 1432.91 E(vib) ... 0.00 freq. 1446.46 E(vib) ... 0.00 freq. 1458.37 E(vib) ... 0.00 freq. 1492.04 E(vib) ... 0.00 freq. 1519.27 E(vib) ... 0.00 freq. 1539.56 E(vib) ... 0.00 freq. 1578.19 E(vib) ... 0.00 freq. 1616.97 E(vib) ... 0.00 freq. 1646.05 E(vib) ... 0.00 freq. 1669.02 E(vib) ... 0.00 freq. 2973.35 E(vib) ... 0.00 freq. 2998.84 E(vib) ... 0.00 freq. 3044.26 E(vib) ... 0.00 freq. 3126.09 E(vib) ... 0.00 freq. 3173.28 E(vib) ... 0.00 freq. 3203.06 E(vib) ... 0.00 freq. 3204.95 E(vib) ... 0.00 freq. 3216.21 E(vib) ... 0.00 freq. 3216.88 E(vib) ... 0.00 freq. 3222.12 E(vib) ... 0.00 freq. 3225.12 E(vib) ... 0.00 freq. 3233.31 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -613.96943954 Eh Zero point energy ... 0.21905269 Eh 137.46 kcal/mol Thermal vibrational correction ... 0.00899531 Eh 5.64 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 -613.73855899 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01182786 Eh 7.42 kcal/mol Non-thermal (ZPE) correction 0.21905269 Eh 137.46 kcal/mol ----------------------------------------------------------------------- Total correction 0.23088055 Eh 144.88 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -613.73855899 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -613.73761478 Eh Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.01501483 Eh 9.42 kcal/mol Rotational entropy ... 0.01404996 Eh 8.82 kcal/mol Translational entropy ... 0.01982611 Eh 12.44 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04954536 Eh 31.09 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 = 1941933.1325296 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= 1941933.1325 T*S(rot)= 9.47 kcal/mol T*S(tot)= 31.74 kcal/mol sn= 2 qrot/sn= 970966.5663 T*S(rot)= 9.06 kcal/mol T*S(tot)= 31.33 kcal/mol sn= 3 qrot/sn= 647311.0442 T*S(rot)= 8.82 kcal/mol T*S(tot)= 31.09 kcal/mol sn= 4 qrot/sn= 485483.2831 T*S(rot)= 8.65 kcal/mol T*S(tot)= 30.92 kcal/mol sn= 5 qrot/sn= 388386.6265 T*S(rot)= 8.51 kcal/mol T*S(tot)= 30.79 kcal/mol sn= 6 qrot/sn= 323655.5221 T*S(rot)= 8.41 kcal/mol T*S(tot)= 30.68 kcal/mol sn= 7 qrot/sn= 277419.0189 T*S(rot)= 8.31 kcal/mol T*S(tot)= 30.59 kcal/mol sn= 8 qrot/sn= 242741.6416 T*S(rot)= 8.24 kcal/mol T*S(tot)= 30.51 kcal/mol sn= 9 qrot/sn= 215770.3481 T*S(rot)= 8.17 kcal/mol T*S(tot)= 30.44 kcal/mol sn=10 qrot/sn= 194193.3133 T*S(rot)= 8.10 kcal/mol T*S(tot)= 30.38 kcal/mol sn=11 qrot/sn= 176539.3757 T*S(rot)= 8.05 kcal/mol T*S(tot)= 30.32 kcal/mol sn=12 qrot/sn= 161827.7610 T*S(rot)= 8.00 kcal/mol T*S(tot)= 30.27 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -613.73761478 Eh Total entropy correction ... -0.04954536 Eh -31.09 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -613.78716014 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.18227940 Eh 114.38 kcal/mol Total Time for Numerical Frequencies : 1735.315 sec Time for Reference State(s) : 13.615 sec Time for Displacements : 1710.880 sec Timings for individual modules: Sum of individual times ... 70.557 sec (= 1.176 min) GTO integral calculation ... 11.789 sec (= 0.196 min) 16.7 % SCF iterations ... 42.409 sec (= 0.707 min) 60.1 % SCF Gradient evaluation ... 16.359 sec (= 0.273 min) 23.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 29 minutes 59 seconds 815 msec