***************** * 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. ================================================================================ 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 = DHAanion.inp | 1> # DHA anion vibrations | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %freq | 9> restart true | 10> end | 11> | 12> %scf | 13> SOSCFStart 0.00033 | 14> end | 15> | 16> %MaxCore 4000 | 17> | 18> * xyz -1 1 | 19> C -3.66941369257408 1.04460851423697 0.41854457052130 | 20> C -3.72904497914362 -0.35268779376978 0.41467119751523 | 21> C -2.47477032233446 1.70680120502486 0.17550431653969 | 22> C -1.26942683214069 1.00397478758222 -0.09292832399864 | 23> C -1.35837485820369 -0.42345178183539 -0.15074092885799 | 24> C -2.55781304574101 -1.06470376663084 0.12416597957102 | 25> C -0.01191531990282 1.63395702931493 -0.24081837741435 newGTO "def2-TZVPP" end | 26> C 1.18554342312974 0.89333618178168 -0.10782384216962 | 27> C 1.14532728881220 -0.53633480852968 -0.16483525814196 | 28> C -0.13982724322901 -1.15987204900798 -0.62862956613784 | 29> C 2.45255956966707 1.48486700681494 0.14417111186844 | 30> C 3.58548328167912 0.71797348752758 0.37441176541588 | 31> C 3.51925422631746 -0.67898858545779 0.37295705402979 | 32> C 2.28524912589948 -1.28282160817556 0.09745569497085 | 33> H -4.57252447081369 1.62705561671589 0.62896767726288 | 34> H -4.66620330874269 -0.87652220402168 0.61788210706696 | 35> H -2.44479736520955 2.80099065307559 0.21162397355128 | 36> H -2.58854171344412 -2.16001231414945 0.08329416858525 | 37> H 0.03843031843614 2.71760440531705 -0.15533956714432 | 38> H 2.52296432302191 2.57739311190848 0.17739017863094 | 39> H 4.53961005543166 1.21751808935551 0.57293451731102 | 40> H 4.40804083571288 -1.28447918280627 0.56574099140708 | 41> H 2.21597440580041 -2.37634103238277 0.05878398256560 | 42> H -0.18747950981374 -2.22776986850394 -0.36081872869189 | 43> H -0.14430419261489 -1.12909509338456 -1.74356469425658 | 44> * | 45> | 46> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.669414 1.044609 0.418545 C -3.729045 -0.352688 0.414671 C -2.474770 1.706801 0.175504 C -1.269427 1.003975 -0.092928 C -1.358375 -0.423452 -0.150741 C -2.557813 -1.064704 0.124166 C -0.011915 1.633957 -0.240818 C 1.185543 0.893336 -0.107824 C 1.145327 -0.536335 -0.164835 C -0.139827 -1.159872 -0.628630 C 2.452560 1.484867 0.144171 C 3.585483 0.717973 0.374412 C 3.519254 -0.678989 0.372957 C 2.285249 -1.282822 0.097456 H -4.572524 1.627056 0.628968 H -4.666203 -0.876522 0.617882 H -2.444797 2.800991 0.211624 H -2.588542 -2.160012 0.083294 H 0.038430 2.717604 -0.155340 H 2.522964 2.577393 0.177390 H 4.539610 1.217518 0.572935 H 4.408041 -1.284479 0.565741 H 2.215974 -2.376341 0.058784 H -0.187480 -2.227770 -0.360819 H -0.144304 -1.129095 -1.743565 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.934186951025720 1.974024009070252 0.790934613124947 1 C 6.0000 0 12.011 -7.046873751655528 -0.666483341001782 0.783614998928951 2 C 6.0000 0 12.011 -4.676638153568149 3.225386842543762 0.331655093581040 3 C 6.0000 0 12.011 -2.398869059797128 1.897237393892159 -0.175609082441731 4 C 6.0000 0 12.011 -2.566956469209088 -0.800207898589857 -0.284859072714508 5 C 6.0000 0 12.011 -4.833566158221500 -2.011998532686692 0.234639696539289 6 C 6.0000 0 12.011 -0.022516691414391 3.087731300000756 -0.455080781328409 7 C 6.0000 0 12.011 2.240352389586730 1.688160729090266 -0.203757532407731 8 C 6.0000 0 12.011 2.164354909561587 -1.013525904210187 -0.311493495102518 9 C 6.0000 0 12.011 -0.264235195764024 -2.191840523015170 -1.187937719686254 10 C 6.0000 0 12.011 4.634665913798520 2.805991988175617 0.272443917854275 11 C 6.0000 0 12.011 6.775581460126766 1.356773262843452 0.707535697953982 12 C 6.0000 0 12.011 6.650426683384920 -1.283102474573809 0.704786691830374 13 C 6.0000 0 12.011 4.318494995732944 -2.424181518128243 0.184164573685873 14 H 1.0000 0 1.008 -8.640818990491072 3.074689520251377 1.188576657115412 15 H 1.0000 0 1.008 -8.817846338720877 -1.656386915902024 1.167627965406763 16 H 1.0000 0 1.008 -4.619997473178305 5.293105237986097 0.399911353384114 17 H 1.0000 0 1.008 -4.891634924640649 -4.081831719639936 0.157403167178789 18 H 1.0000 0 1.008 0.072622777083689 5.135528066387151 -0.293549239664637 19 H 1.0000 0 1.008 4.767711616165442 4.870567120962076 0.335218856459847 20 H 1.0000 0 1.008 8.578619759560910 2.300775751976977 1.082689330388192 21 H 1.0000 0 1.008 8.329989966638705 -2.427313880226821 1.069095536492477 22 H 1.0000 0 1.008 4.187584746741651 -4.490633752003127 0.111085628110186 23 H 1.0000 0 1.008 -0.354284929269770 -4.209874940874206 -0.681848581217306 24 H 1.0000 0 1.008 -0.272695404018764 -2.133680505651059 -3.294859768919076 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.398574 0.000 0.000 C 1 2 0 1.387350 120.871 0.000 C 3 1 2 1.420871 121.835 0.331 C 4 3 1 1.431363 116.628 2.303 C 5 4 3 1.387599 120.436 356.328 C 4 3 1 1.414243 123.622 185.197 C 7 4 3 1.414254 120.648 160.981 C 8 7 4 1.431372 119.704 15.993 C 9 8 7 1.501841 116.810 11.502 C 8 7 4 1.420824 123.621 198.949 C 11 8 7 1.387318 121.838 174.741 C 12 11 8 1.398532 120.885 359.694 C 9 8 7 1.387610 120.445 186.523 H 1 2 3 1.095049 119.787 180.825 H 2 1 3 1.092686 120.999 179.245 H 3 1 2 1.095196 119.647 181.743 H 6 5 4 1.096502 118.585 180.761 H 7 4 3 1.088179 118.459 359.341 H 11 8 7 1.095296 118.553 356.098 H 12 11 8 1.095132 119.302 180.527 H 13 12 11 1.092578 120.988 180.728 H 14 9 8 1.096394 118.554 179.157 H 10 9 8 1.101998 111.364 196.936 H 10 9 8 1.115369 107.498 81.675 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.642921 0.000 0.000 C 1 2 0 2.621712 120.871 0.000 C 3 1 2 2.685057 121.835 0.331 C 4 3 1 2.704884 116.628 2.303 C 5 4 3 2.622181 120.436 356.328 C 4 3 1 2.672533 123.622 185.197 C 7 4 3 2.672553 120.648 160.981 C 8 7 4 2.704902 119.704 15.993 C 9 8 7 2.838068 116.810 11.502 C 8 7 4 2.684968 123.621 198.949 C 11 8 7 2.621652 121.838 174.741 C 12 11 8 2.642842 120.885 359.694 C 9 8 7 2.622202 120.445 186.523 H 1 2 3 2.069342 119.787 180.825 H 2 1 3 2.064877 120.999 179.245 H 3 1 2 2.069620 119.647 181.743 H 6 5 4 2.072088 118.585 180.761 H 7 4 3 2.056360 118.459 359.341 H 11 8 7 2.069810 118.553 356.098 H 12 11 8 2.069499 119.302 180.527 H 13 12 11 2.064673 120.988 180.728 H 14 9 8 2.071884 118.554 179.157 H 10 9 8 2.082474 111.364 196.936 H 10 9 8 2.107742 107.498 81.675 --------------------- BASIS SET INFORMATION --------------------- There are 3 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} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 2 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 13C basis set group => 1 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 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H 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 ... 231 # of primitive gaussian functions ... 435 # of contracted shell ... 122 # of contracted basis functions ... 268 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 ... done Pre-screening matrix ... done Shell pair data ... done ( 0.002 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 .... DHAanion Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 268 Nuclear Repulsion ENuc .... 780.2135384519 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 ... 2.394e-04 Time for diagonalization ... 0.285 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.091 sec Total time needed ... 0.376 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) ... 31918 ( 0.0 sec) # of grid points (after weights+screening) ... 28897 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 28897 Total number of batches ... 464 Average number of points per batch ... 62 Average number of grid points per atom ... 1156 Average number of shells per batch ... 69.67 (57.10%) Average number of basis functions per batch ... 148.44 (55.39%) Average number of large shells per batch ... 51.61 (74.08%) Average number of large basis fcns per batch ... 111.83 (75.34%) Maximum spatial batch extension ... 5.25, 2.92, 18.95 au Average spatial batch extension ... 0.07, 0.06, 0.12 au Time for grid setup = 0.749 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 = 95.026289136 EX = -65.548206785 EC = -3.175054703 EX+EC = -68.723261488 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 ( 1.0 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 -538.4359288298 0.000000000000 0.00921845 0.00036587 0.0935012 0.057660794 1 -538.5022743900 -0.066345560282 0.00720063 0.00030377 0.0853444 0.046655968 2 -538.5389649433 -0.036690553281 0.01188658 0.00047335 0.0669055 0.037482595 3 -538.5800308685 -0.041065925217 0.02150536 0.00074325 0.0387907 0.023239805 4 -538.6066405923 -0.026609723743 0.00123137 0.00005178 0.0024388 0.001696148 5 -538.6067974592 -0.000156866930 0.00349911 0.00011667 0.0014999 0.001122814 6 -538.6069056738 -0.000108214621 0.00048365 0.00002169 0.0004784 0.000480391 *** 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 7 -538.60691758 -0.0000119024 0.000171 0.000171 0.000298 0.000008 *** Restarting incremental Fock matrix formation *** 8 -538.60691744 0.0000001397 0.000270 0.001216 0.000516 0.000015 9 -538.60690750 0.0000099322 0.000734 0.001138 0.000396 0.000011 10 -538.60691930 -0.0000117958 0.000070 0.000321 0.000135 0.000004 11 -538.60691893 0.0000003687 0.000108 0.000209 0.000101 0.000002 12 -538.60691949 -0.0000005555 0.000014 0.000092 0.000025 0.000001 13 -538.60691947 0.0000000205 0.000033 0.000058 0.000017 0.000001 14 -538.60691949 -0.0000000263 0.000003 0.000011 0.000006 0.000000 15 -538.60691949 0.0000000016 0.000004 0.000008 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 124302 ( 0.0 sec) # of grid points (after weights+screening) ... 110566 ( 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 0.4 sec Total number of grid points ... 110566 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4423 Average number of shells per batch ... 67.50 (55.33%) Average number of basis functions per batch ... 142.75 (53.26%) Average number of large shells per batch ... 49.89 (73.91%) Average number of large basis fcns per batch ... 106.70 (74.75%) Maximum spatial batch extension ... 10.56, 3.39, 39.32 au Average spatial batch extension ... 0.05, 0.05, 0.09 au Final grid set up in 1.0 sec Final integration ... done ( 0.5 sec) Change in XC energy ... 0.001286167 Integrated number of electrons ... 96.000064548 Previous integrated no of electrons ... 96.020376783 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -538.60563333 Eh -14656.20439 eV Components: Nuclear Repulsion : 780.21353845 Eh 21230.68973 eV Electronic Energy : -1318.81917178 Eh -35886.89412 eV One Electron Energy: -2290.35711200 Eh -62323.78550 eV Two Electron Energy: 971.53794022 Eh 26436.89138 eV Virial components: Potential Energy : -1072.30960541 Eh -29179.02780 eV Kinetic Energy : 533.70397208 Eh 14522.82341 eV Virial Ratio : 2.00918423 DFT components: N(Alpha) : 48.000032273799 electrons N(Beta) : 48.000032273799 electrons N(Total) : 96.000064547597 electrons E(X) : -66.398436825639 Eh E(C) : -3.781715402815 Eh E(XC) : -70.180152228454 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0258e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1808e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6797e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 5.7969e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3097e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (DHAanion.gbw) **** **** DENSITY FILE WAS UPDATED (DHAanion.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (DHAanion.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -9.902418 -269.4585 1 1.0000 -9.896801 -269.3057 2 1.0000 -9.896792 -269.3054 3 1.0000 -9.894630 -269.2466 4 1.0000 -9.894593 -269.2456 5 1.0000 -9.889968 -269.1197 6 1.0000 -9.889942 -269.1190 7 1.0000 -9.887272 -269.0463 8 1.0000 -9.887226 -269.0451 9 1.0000 -9.885764 -269.0053 10 1.0000 -9.885755 -269.0051 11 1.0000 -9.884266 -268.9646 12 1.0000 -9.884232 -268.9636 13 1.0000 -9.836846 -267.6742 14 1.0000 -0.678015 -18.4497 15 1.0000 -0.653843 -17.7920 16 1.0000 -0.604317 -16.4443 17 1.0000 -0.581021 -15.8104 18 1.0000 -0.553363 -15.0578 19 1.0000 -0.544035 -14.8040 20 1.0000 -0.508237 -13.8298 21 1.0000 -0.463168 -12.6035 22 1.0000 -0.420338 -11.4380 23 1.0000 -0.413799 -11.2600 24 1.0000 -0.404581 -11.0092 25 1.0000 -0.364434 -9.9168 26 1.0000 -0.339583 -9.2405 27 1.0000 -0.322617 -8.7789 28 1.0000 -0.292255 -7.9527 29 1.0000 -0.277213 -7.5434 30 1.0000 -0.266855 -7.2615 31 1.0000 -0.265506 -7.2248 32 1.0000 -0.261249 -7.1089 33 1.0000 -0.243212 -6.6181 34 1.0000 -0.226826 -6.1723 35 1.0000 -0.226104 -6.1526 36 1.0000 -0.213095 -5.7986 37 1.0000 -0.200513 -5.4562 38 1.0000 -0.191377 -5.2076 39 1.0000 -0.188558 -5.1309 40 1.0000 -0.172087 -4.6827 41 1.0000 -0.154394 -4.2013 42 1.0000 -0.146399 -3.9837 43 1.0000 -0.125985 -3.4282 44 1.0000 -0.088387 -2.4051 45 1.0000 -0.081841 -2.2270 46 1.0000 -0.075403 -2.0518 47 1.0000 0.022645 0.6162 48 0.0000 0.130209 3.5432 49 0.0000 0.132791 3.6134 50 0.0000 0.144369 3.9285 51 0.0000 0.181451 4.9375 52 0.0000 0.184587 5.0229 53 0.0000 0.189350 5.1525 54 0.0000 0.198470 5.4006 55 0.0000 0.221425 6.0253 56 0.0000 0.223530 6.0825 57 0.0000 0.242078 6.5873 58 0.0000 0.242799 6.6069 59 0.0000 0.247211 6.7269 60 0.0000 0.258636 7.0379 61 0.0000 0.281596 7.6626 62 0.0000 0.288216 7.8427 63 0.0000 0.299735 8.1562 64 0.0000 0.317428 8.6376 65 0.0000 0.325981 8.8704 66 0.0000 0.350397 9.5348 67 0.0000 0.365643 9.9496 68 0.0000 0.390785 10.6338 69 0.0000 0.391614 10.6564 70 0.0000 0.416083 11.3222 71 0.0000 0.426679 11.6105 72 0.0000 0.436213 11.8699 73 0.0000 0.439191 11.9510 74 0.0000 0.442837 12.0502 75 0.0000 0.445038 12.1101 76 0.0000 0.445533 12.1236 77 0.0000 0.467999 12.7349 78 0.0000 0.479422 13.0457 79 0.0000 0.510758 13.8984 80 0.0000 0.522991 14.2313 81 0.0000 0.539551 14.6819 82 0.0000 0.548443 14.9239 83 0.0000 0.563918 15.3450 84 0.0000 0.564634 15.3645 85 0.0000 0.565805 15.3963 86 0.0000 0.581529 15.8242 87 0.0000 0.587713 15.9925 88 0.0000 0.596696 16.2369 89 0.0000 0.598782 16.2937 90 0.0000 0.616076 16.7643 91 0.0000 0.619765 16.8647 92 0.0000 0.622549 16.9404 93 0.0000 0.633442 17.2368 94 0.0000 0.637806 17.3556 95 0.0000 0.670931 18.2570 96 0.0000 0.679806 18.4985 97 0.0000 0.686189 18.6722 98 0.0000 0.699916 19.0457 99 0.0000 0.700355 19.0576 100 0.0000 0.717183 19.5155 101 0.0000 0.726493 19.7689 102 0.0000 0.732660 19.9367 103 0.0000 0.752131 20.4665 104 0.0000 0.752318 20.4716 105 0.0000 0.763418 20.7737 106 0.0000 0.766366 20.8539 107 0.0000 0.768912 20.9232 108 0.0000 0.769464 20.9382 109 0.0000 0.780293 21.2328 110 0.0000 0.786289 21.3960 111 0.0000 0.802584 21.8394 112 0.0000 0.805029 21.9059 113 0.0000 0.812652 22.1134 114 0.0000 0.828102 22.5338 115 0.0000 0.828344 22.5404 116 0.0000 0.839237 22.8368 117 0.0000 0.840672 22.8759 118 0.0000 0.846440 23.0328 119 0.0000 0.849277 23.1100 120 0.0000 0.875608 23.8265 121 0.0000 0.886768 24.1302 122 0.0000 0.889690 24.2097 123 0.0000 0.893138 24.3035 124 0.0000 0.899658 24.4809 125 0.0000 0.910517 24.7764 126 0.0000 0.912571 24.8323 127 0.0000 0.927921 25.2500 128 0.0000 0.934005 25.4156 129 0.0000 0.982321 26.7303 130 0.0000 0.988017 26.8853 131 0.0000 1.003069 27.2949 132 0.0000 1.014532 27.6068 133 0.0000 1.018008 27.7014 134 0.0000 1.023445 27.8493 135 0.0000 1.042370 28.3643 136 0.0000 1.072771 29.1916 137 0.0000 1.077071 29.3086 138 0.0000 1.128424 30.7060 139 0.0000 1.137231 30.9456 140 0.0000 1.199215 32.6323 141 0.0000 1.211234 32.9594 142 0.0000 1.247158 33.9369 143 0.0000 1.265800 34.4442 144 0.0000 1.284602 34.9558 145 0.0000 1.325488 36.0684 146 0.0000 1.328836 36.1595 147 0.0000 1.373631 37.3784 148 0.0000 1.376319 37.4515 149 0.0000 1.388235 37.7758 150 0.0000 1.391237 37.8575 151 0.0000 1.401526 38.1375 152 0.0000 1.413767 38.4705 153 0.0000 1.415552 38.5191 154 0.0000 1.425615 38.7929 155 0.0000 1.446005 39.3478 156 0.0000 1.477867 40.2148 157 0.0000 1.489336 40.5269 158 0.0000 1.537751 41.8443 159 0.0000 1.608156 43.7601 160 0.0000 1.629249 44.3341 161 0.0000 1.641188 44.6590 162 0.0000 1.668179 45.3935 163 0.0000 1.689839 45.9829 164 0.0000 1.702388 46.3243 165 0.0000 1.764735 48.0209 166 0.0000 1.778154 48.3860 167 0.0000 1.780335 48.4454 168 0.0000 1.797531 48.9133 169 0.0000 1.811223 49.2859 170 0.0000 1.815251 49.3955 171 0.0000 1.826780 49.7092 172 0.0000 1.831449 49.8363 173 0.0000 1.837422 49.9988 174 0.0000 1.852813 50.4176 175 0.0000 1.864283 50.7297 176 0.0000 1.867872 50.8274 177 0.0000 1.881389 51.1952 178 0.0000 1.893364 51.5211 179 0.0000 1.895477 51.5786 180 0.0000 1.909394 51.9573 181 0.0000 1.916381 52.1474 182 0.0000 1.925267 52.3892 183 0.0000 1.930872 52.5417 184 0.0000 1.938991 52.7626 185 0.0000 1.963711 53.4353 186 0.0000 1.985651 54.0323 187 0.0000 2.020866 54.9906 188 0.0000 2.026946 55.1560 189 0.0000 2.046368 55.6845 190 0.0000 2.046475 55.6874 191 0.0000 2.057709 55.9931 192 0.0000 2.063816 56.1593 193 0.0000 2.076529 56.5052 194 0.0000 2.091138 56.9028 195 0.0000 2.106340 57.3164 196 0.0000 2.106654 57.3250 197 0.0000 2.113756 57.5182 198 0.0000 2.141361 58.2694 199 0.0000 2.152651 58.5766 200 0.0000 2.168532 59.0088 201 0.0000 2.183301 59.4106 202 0.0000 2.191497 59.6337 203 0.0000 2.221027 60.4372 204 0.0000 2.251484 61.2660 205 0.0000 2.252461 61.2926 206 0.0000 2.255734 61.3816 207 0.0000 2.271531 61.8115 208 0.0000 2.297040 62.5056 209 0.0000 2.302100 62.6433 210 0.0000 2.309672 62.8494 211 0.0000 2.360847 64.2419 212 0.0000 2.361814 64.2682 213 0.0000 2.375210 64.6327 214 0.0000 2.399060 65.2817 215 0.0000 2.428026 66.0699 216 0.0000 2.432386 66.1886 217 0.0000 2.440568 66.4112 218 0.0000 2.448483 66.6266 219 0.0000 2.475577 67.3639 220 0.0000 2.486113 67.6506 221 0.0000 2.500477 68.0414 222 0.0000 2.509724 68.2931 223 0.0000 2.532114 68.9023 224 0.0000 2.585142 70.3453 225 0.0000 2.606772 70.9339 226 0.0000 2.619951 71.2925 227 0.0000 2.623448 71.3877 228 0.0000 2.656156 72.2777 229 0.0000 2.666917 72.5705 230 0.0000 2.722323 74.0782 231 0.0000 2.733663 74.3868 232 0.0000 2.753642 74.9304 233 0.0000 2.767139 75.2977 234 0.0000 2.776528 75.5532 235 0.0000 2.785530 75.7981 236 0.0000 2.790280 75.9274 237 0.0000 2.838664 77.2440 238 0.0000 2.841311 77.3160 239 0.0000 2.903493 79.0081 240 0.0000 2.932259 79.7908 241 0.0000 2.966536 80.7235 242 0.0000 2.978415 81.0468 243 0.0000 3.015324 82.0512 244 0.0000 3.036117 82.6170 245 0.0000 3.054410 83.1147 246 0.0000 3.091110 84.1134 247 0.0000 3.110740 84.6476 248 0.0000 3.151708 85.7623 249 0.0000 3.186846 86.7185 250 0.0000 3.197665 87.0129 251 0.0000 3.257765 88.6483 252 0.0000 3.304772 89.9274 253 0.0000 3.334839 90.7456 254 0.0000 3.344873 91.0186 255 0.0000 3.384457 92.0958 256 0.0000 3.477830 94.6366 257 0.0000 3.480369 94.7057 258 0.0000 3.564317 96.9900 259 0.0000 3.590344 97.6982 260 0.0000 3.590838 97.7117 261 0.0000 3.733471 101.5929 262 0.0000 3.788133 103.0803 263 0.0000 3.823189 104.0343 264 0.0000 4.012234 109.1784 265 0.0000 4.133069 112.4665 266 0.0000 4.497690 122.3884 267 0.0000 22.309009 607.0590 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -9.902418 -269.4585 1 1.0000 -9.896801 -269.3057 2 1.0000 -9.896792 -269.3054 3 1.0000 -9.894630 -269.2466 4 1.0000 -9.894593 -269.2456 5 1.0000 -9.889968 -269.1197 6 1.0000 -9.889942 -269.1190 7 1.0000 -9.887272 -269.0463 8 1.0000 -9.887226 -269.0451 9 1.0000 -9.885764 -269.0053 10 1.0000 -9.885755 -269.0051 11 1.0000 -9.884266 -268.9646 12 1.0000 -9.884232 -268.9636 13 1.0000 -9.836846 -267.6742 14 1.0000 -0.678015 -18.4497 15 1.0000 -0.653843 -17.7920 16 1.0000 -0.604317 -16.4443 17 1.0000 -0.581021 -15.8104 18 1.0000 -0.553363 -15.0578 19 1.0000 -0.544035 -14.8040 20 1.0000 -0.508237 -13.8298 21 1.0000 -0.463168 -12.6035 22 1.0000 -0.420338 -11.4380 23 1.0000 -0.413799 -11.2600 24 1.0000 -0.404581 -11.0092 25 1.0000 -0.364434 -9.9168 26 1.0000 -0.339583 -9.2405 27 1.0000 -0.322617 -8.7789 28 1.0000 -0.292255 -7.9527 29 1.0000 -0.277213 -7.5434 30 1.0000 -0.266855 -7.2615 31 1.0000 -0.265506 -7.2248 32 1.0000 -0.261249 -7.1089 33 1.0000 -0.243212 -6.6181 34 1.0000 -0.226826 -6.1723 35 1.0000 -0.226104 -6.1526 36 1.0000 -0.213095 -5.7986 37 1.0000 -0.200513 -5.4562 38 1.0000 -0.191377 -5.2076 39 1.0000 -0.188558 -5.1309 40 1.0000 -0.172087 -4.6827 41 1.0000 -0.154394 -4.2013 42 1.0000 -0.146399 -3.9837 43 1.0000 -0.125985 -3.4282 44 1.0000 -0.088387 -2.4051 45 1.0000 -0.081841 -2.2270 46 1.0000 -0.075403 -2.0518 47 1.0000 0.022645 0.6162 48 0.0000 0.130209 3.5432 49 0.0000 0.132791 3.6134 50 0.0000 0.144369 3.9285 51 0.0000 0.181451 4.9375 52 0.0000 0.184587 5.0229 53 0.0000 0.189350 5.1525 54 0.0000 0.198470 5.4006 55 0.0000 0.221425 6.0253 56 0.0000 0.223530 6.0825 57 0.0000 0.242078 6.5873 58 0.0000 0.242799 6.6069 59 0.0000 0.247211 6.7269 60 0.0000 0.258636 7.0379 61 0.0000 0.281596 7.6626 62 0.0000 0.288216 7.8427 63 0.0000 0.299735 8.1562 64 0.0000 0.317428 8.6376 65 0.0000 0.325981 8.8704 66 0.0000 0.350397 9.5348 67 0.0000 0.365643 9.9496 68 0.0000 0.390785 10.6338 69 0.0000 0.391614 10.6564 70 0.0000 0.416083 11.3222 71 0.0000 0.426679 11.6105 72 0.0000 0.436213 11.8699 73 0.0000 0.439191 11.9510 74 0.0000 0.442837 12.0502 75 0.0000 0.445038 12.1101 76 0.0000 0.445533 12.1236 77 0.0000 0.467999 12.7349 78 0.0000 0.479422 13.0457 79 0.0000 0.510758 13.8984 80 0.0000 0.522991 14.2313 81 0.0000 0.539551 14.6819 82 0.0000 0.548443 14.9239 83 0.0000 0.563918 15.3450 84 0.0000 0.564634 15.3645 85 0.0000 0.565805 15.3963 86 0.0000 0.581529 15.8242 87 0.0000 0.587713 15.9925 88 0.0000 0.596696 16.2369 89 0.0000 0.598782 16.2937 90 0.0000 0.616076 16.7643 91 0.0000 0.619765 16.8647 92 0.0000 0.622549 16.9404 93 0.0000 0.633442 17.2368 94 0.0000 0.637806 17.3556 95 0.0000 0.670931 18.2570 96 0.0000 0.679806 18.4985 97 0.0000 0.686189 18.6722 98 0.0000 0.699916 19.0457 99 0.0000 0.700355 19.0576 100 0.0000 0.717183 19.5155 101 0.0000 0.726493 19.7689 102 0.0000 0.732660 19.9367 103 0.0000 0.752131 20.4665 104 0.0000 0.752318 20.4716 105 0.0000 0.763418 20.7737 106 0.0000 0.766366 20.8539 107 0.0000 0.768912 20.9232 108 0.0000 0.769464 20.9382 109 0.0000 0.780293 21.2328 110 0.0000 0.786289 21.3960 111 0.0000 0.802584 21.8394 112 0.0000 0.805029 21.9059 113 0.0000 0.812652 22.1134 114 0.0000 0.828102 22.5338 115 0.0000 0.828344 22.5404 116 0.0000 0.839237 22.8368 117 0.0000 0.840672 22.8759 118 0.0000 0.846440 23.0328 119 0.0000 0.849277 23.1100 120 0.0000 0.875608 23.8265 121 0.0000 0.886768 24.1302 122 0.0000 0.889690 24.2097 123 0.0000 0.893138 24.3035 124 0.0000 0.899658 24.4809 125 0.0000 0.910517 24.7764 126 0.0000 0.912571 24.8323 127 0.0000 0.927921 25.2500 128 0.0000 0.934005 25.4156 129 0.0000 0.982321 26.7303 130 0.0000 0.988017 26.8853 131 0.0000 1.003069 27.2949 132 0.0000 1.014532 27.6068 133 0.0000 1.018008 27.7014 134 0.0000 1.023445 27.8493 135 0.0000 1.042370 28.3643 136 0.0000 1.072771 29.1916 137 0.0000 1.077071 29.3086 138 0.0000 1.128424 30.7060 139 0.0000 1.137231 30.9456 140 0.0000 1.199215 32.6323 141 0.0000 1.211234 32.9594 142 0.0000 1.247158 33.9369 143 0.0000 1.265800 34.4442 144 0.0000 1.284602 34.9558 145 0.0000 1.325488 36.0684 146 0.0000 1.328836 36.1595 147 0.0000 1.373631 37.3784 148 0.0000 1.376319 37.4515 149 0.0000 1.388235 37.7758 150 0.0000 1.391237 37.8575 151 0.0000 1.401526 38.1375 152 0.0000 1.413767 38.4705 153 0.0000 1.415552 38.5191 154 0.0000 1.425615 38.7929 155 0.0000 1.446005 39.3478 156 0.0000 1.477867 40.2148 157 0.0000 1.489336 40.5269 158 0.0000 1.537751 41.8443 159 0.0000 1.608156 43.7601 160 0.0000 1.629249 44.3341 161 0.0000 1.641188 44.6590 162 0.0000 1.668179 45.3935 163 0.0000 1.689839 45.9829 164 0.0000 1.702388 46.3243 165 0.0000 1.764735 48.0209 166 0.0000 1.778154 48.3860 167 0.0000 1.780335 48.4454 168 0.0000 1.797531 48.9133 169 0.0000 1.811223 49.2859 170 0.0000 1.815251 49.3955 171 0.0000 1.826780 49.7092 172 0.0000 1.831449 49.8363 173 0.0000 1.837422 49.9988 174 0.0000 1.852813 50.4176 175 0.0000 1.864283 50.7297 176 0.0000 1.867872 50.8274 177 0.0000 1.881389 51.1952 178 0.0000 1.893364 51.5211 179 0.0000 1.895477 51.5786 180 0.0000 1.909394 51.9573 181 0.0000 1.916381 52.1474 182 0.0000 1.925267 52.3892 183 0.0000 1.930872 52.5417 184 0.0000 1.938991 52.7626 185 0.0000 1.963711 53.4353 186 0.0000 1.985651 54.0323 187 0.0000 2.020866 54.9906 188 0.0000 2.026946 55.1560 189 0.0000 2.046368 55.6845 190 0.0000 2.046475 55.6874 191 0.0000 2.057709 55.9931 192 0.0000 2.063816 56.1593 193 0.0000 2.076529 56.5052 194 0.0000 2.091138 56.9028 195 0.0000 2.106340 57.3164 196 0.0000 2.106654 57.3250 197 0.0000 2.113756 57.5182 198 0.0000 2.141361 58.2694 199 0.0000 2.152651 58.5766 200 0.0000 2.168532 59.0088 201 0.0000 2.183301 59.4106 202 0.0000 2.191497 59.6337 203 0.0000 2.221027 60.4372 204 0.0000 2.251484 61.2660 205 0.0000 2.252461 61.2926 206 0.0000 2.255734 61.3816 207 0.0000 2.271531 61.8115 208 0.0000 2.297040 62.5056 209 0.0000 2.302100 62.6433 210 0.0000 2.309672 62.8494 211 0.0000 2.360847 64.2419 212 0.0000 2.361814 64.2682 213 0.0000 2.375210 64.6327 214 0.0000 2.399060 65.2817 215 0.0000 2.428026 66.0699 216 0.0000 2.432386 66.1886 217 0.0000 2.440568 66.4112 218 0.0000 2.448483 66.6266 219 0.0000 2.475577 67.3639 220 0.0000 2.486113 67.6506 221 0.0000 2.500477 68.0414 222 0.0000 2.509724 68.2931 223 0.0000 2.532114 68.9023 224 0.0000 2.585142 70.3453 225 0.0000 2.606772 70.9339 226 0.0000 2.619951 71.2925 227 0.0000 2.623448 71.3877 228 0.0000 2.656156 72.2777 229 0.0000 2.666917 72.5705 230 0.0000 2.722323 74.0782 231 0.0000 2.733663 74.3868 232 0.0000 2.753642 74.9304 233 0.0000 2.767139 75.2977 234 0.0000 2.776528 75.5532 235 0.0000 2.785530 75.7981 236 0.0000 2.790280 75.9274 237 0.0000 2.838664 77.2440 238 0.0000 2.841311 77.3160 239 0.0000 2.903493 79.0081 240 0.0000 2.932259 79.7908 241 0.0000 2.966536 80.7235 242 0.0000 2.978415 81.0468 243 0.0000 3.015324 82.0512 244 0.0000 3.036117 82.6170 245 0.0000 3.054410 83.1147 246 0.0000 3.091110 84.1134 247 0.0000 3.110740 84.6476 248 0.0000 3.151708 85.7623 249 0.0000 3.186846 86.7185 250 0.0000 3.197665 87.0129 251 0.0000 3.257765 88.6483 252 0.0000 3.304772 89.9274 253 0.0000 3.334839 90.7456 254 0.0000 3.344873 91.0186 255 0.0000 3.384457 92.0958 256 0.0000 3.477830 94.6366 257 0.0000 3.480369 94.7057 258 0.0000 3.564317 96.9900 259 0.0000 3.590344 97.6982 260 0.0000 3.590838 97.7117 261 0.0000 3.733471 101.5929 262 0.0000 3.788133 103.0803 263 0.0000 3.823189 104.0343 264 0.0000 4.012234 109.1784 265 0.0000 4.133069 112.4665 266 0.0000 4.497690 122.3884 267 0.0000 22.309009 607.0590 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.002513 0.000000 1 C : -0.038598 0.000000 2 C : -0.084458 0.000000 3 C : 0.164683 0.000000 4 C : -0.107257 0.000000 5 C : -0.070313 0.000000 6 C : -0.323628 0.000000 7 C : 0.166444 0.000000 8 C : -0.108647 0.000000 9 C : 0.189532 0.000000 10 C : -0.086213 0.000000 11 C : -0.003431 0.000000 12 C : -0.036512 0.000000 13 C : -0.069221 0.000000 14 H : -0.063704 0.000000 15 H : -0.071864 0.000000 16 H : -0.069773 0.000000 17 H : -0.067942 0.000000 18 H : -0.009812 0.000000 19 H : -0.069572 0.000000 20 H : -0.065473 0.000000 21 H : -0.070191 0.000000 22 H : -0.068721 0.000000 23 H : -0.043506 0.000000 24 H : 0.010691 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.147131 s : 3.147131 pz : 1.022960 p : 2.819379 px : 0.876216 py : 0.920204 dz2 : 0.002573 d : 0.036003 dxz : 0.004080 dyz : 0.007550 dx2y2 : 0.009887 dxy : 0.011913 1 C s : 3.144891 s : 3.144891 pz : 1.108831 p : 2.860665 px : 0.838187 py : 0.913647 dz2 : 0.002666 d : 0.033041 dxz : 0.003403 dyz : 0.005891 dx2y2 : 0.009949 dxy : 0.011133 2 C s : 3.246437 s : 3.246437 pz : 1.082860 p : 2.805297 px : 0.979529 py : 0.742908 dz2 : 0.002920 d : 0.032725 dxz : 0.006500 dyz : 0.002220 dx2y2 : 0.012154 dxy : 0.008930 3 C s : 3.003395 s : 3.003395 pz : 0.917830 p : 2.784790 px : 0.965933 py : 0.901026 dz2 : 0.003463 d : 0.047133 dxz : 0.010199 dyz : 0.006264 dx2y2 : 0.013866 dxy : 0.013341 4 C s : 3.061257 s : 3.061257 pz : 1.039382 p : 3.005301 px : 0.896323 py : 1.069596 dz2 : 0.004128 d : 0.040699 dxz : 0.006443 dyz : 0.006099 dx2y2 : 0.012048 dxy : 0.011981 5 C s : 3.240798 s : 3.240798 pz : 1.036714 p : 2.794130 px : 0.972069 py : 0.785348 dz2 : 0.003394 d : 0.035385 dxz : 0.008561 dyz : 0.002268 dx2y2 : 0.012339 dxy : 0.008824 6 C s : 3.217907 s : 3.217907 pz : 1.292052 p : 3.053934 px : 0.860437 py : 0.901446 dz2 : 0.005971 d : 0.047024 dxz : 0.017095 dyz : 0.006580 dx2y2 : 0.005181 dxy : 0.012198 f0 : 0.001703 f : 0.004763 f+1 : 0.000557 f-1 : 0.000266 f+2 : 0.000246 f-2 : 0.000483 f+3 : 0.001255 f-3 : 0.000253 7 C s : 3.003414 s : 3.003414 pz : 0.917199 p : 2.782986 px : 0.942181 py : 0.923606 dz2 : 0.003386 d : 0.047156 dxz : 0.009821 dyz : 0.006672 dx2y2 : 0.013777 dxy : 0.013500 8 C s : 3.060721 s : 3.060721 pz : 1.040663 p : 3.007247 px : 0.899285 py : 1.067299 dz2 : 0.004054 d : 0.040679 dxz : 0.006369 dyz : 0.006159 dx2y2 : 0.012139 dxy : 0.011958 9 C s : 2.865611 s : 2.865611 pz : 1.013951 p : 2.908768 px : 0.950253 py : 0.944564 dz2 : 0.011486 d : 0.036089 dxz : 0.005770 dyz : 0.002698 dx2y2 : 0.009416 dxy : 0.006720 10 C s : 3.245686 s : 3.245686 pz : 1.083273 p : 2.807792 px : 0.989670 py : 0.734850 dz2 : 0.002870 d : 0.032735 dxz : 0.006443 dyz : 0.002270 dx2y2 : 0.012165 dxy : 0.008987 11 C s : 3.146696 s : 3.146696 pz : 1.023945 p : 2.820732 px : 0.863612 py : 0.933175 dz2 : 0.002561 d : 0.036003 dxz : 0.003556 dyz : 0.008045 dx2y2 : 0.010382 dxy : 0.011460 12 C s : 3.145672 s : 3.145672 pz : 1.110009 p : 2.857795 px : 0.849811 py : 0.897976 dz2 : 0.002641 d : 0.033045 dxz : 0.003705 dyz : 0.005548 dx2y2 : 0.009649 dxy : 0.011501 13 C s : 3.241488 s : 3.241488 pz : 1.037296 p : 2.792355 px : 0.958706 py : 0.796353 dz2 : 0.003302 d : 0.035378 dxz : 0.008586 dyz : 0.002268 dx2y2 : 0.012278 dxy : 0.008945 14 H s : 1.040284 s : 1.040284 pz : 0.005875 p : 0.023419 px : 0.010842 py : 0.006703 15 H s : 1.047758 s : 1.047758 pz : 0.006889 p : 0.024106 px : 0.011316 py : 0.005901 16 H s : 1.046269 s : 1.046269 pz : 0.005763 p : 0.023504 px : 0.003679 py : 0.014062 17 H s : 1.044616 s : 1.044616 pz : 0.005390 p : 0.023326 px : 0.003882 py : 0.014054 18 H s : 0.977929 s : 0.977929 pz : 0.007755 p : 0.031882 px : 0.002607 py : 0.021521 19 H s : 1.046079 s : 1.046079 pz : 0.005773 p : 0.023493 px : 0.003696 py : 0.014024 20 H s : 1.042046 s : 1.042046 pz : 0.005844 p : 0.023427 px : 0.011670 py : 0.005913 21 H s : 1.046090 s : 1.046090 pz : 0.006870 p : 0.024101 px : 0.010512 py : 0.006719 22 H s : 1.045406 s : 1.045406 pz : 0.005396 p : 0.023315 px : 0.003896 py : 0.014023 23 H s : 1.020923 s : 1.020923 pz : 0.005562 p : 0.022583 px : 0.004087 py : 0.012935 24 H s : 0.965982 s : 0.965982 pz : 0.013444 p : 0.023327 px : 0.004705 py : 0.005178 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.064231 0.000000 1 C : -0.128117 0.000000 2 C : -0.059228 0.000000 3 C : 0.237317 0.000000 4 C : -0.032077 0.000000 5 C : -0.059731 0.000000 6 C : -1.014357 0.000000 7 C : 0.237385 0.000000 8 C : -0.031925 0.000000 9 C : -0.021484 0.000000 10 C : -0.059333 0.000000 11 C : -0.064170 0.000000 12 C : -0.128084 0.000000 13 C : -0.059775 0.000000 14 H : 0.006158 0.000000 15 H : 0.001262 0.000000 16 H : 0.012955 0.000000 17 H : 0.007602 0.000000 18 H : 0.149810 0.000000 19 H : 0.013004 0.000000 20 H : 0.005810 0.000000 21 H : 0.001616 0.000000 22 H : 0.007503 0.000000 23 H : 0.015256 0.000000 24 H : 0.026835 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.860391 s : 2.860391 pz : 1.008266 p : 3.108578 px : 1.039959 py : 1.060353 dz2 : 0.006320 d : 0.095262 dxz : 0.008738 dyz : 0.016778 dx2y2 : 0.029435 dxy : 0.033990 1 C s : 2.856976 s : 2.856976 pz : 1.094989 p : 3.182071 px : 1.032924 py : 1.054157 dz2 : 0.006382 d : 0.089069 dxz : 0.007367 dyz : 0.013180 dx2y2 : 0.029757 dxy : 0.032384 2 C s : 2.853346 s : 2.853346 pz : 1.057187 p : 3.119184 px : 1.042058 py : 1.019939 dz2 : 0.006698 d : 0.086697 dxz : 0.013997 dyz : 0.004390 dx2y2 : 0.034435 dxy : 0.027176 3 C s : 2.745007 s : 2.745007 pz : 0.881168 p : 2.896467 px : 1.008738 py : 1.006561 dz2 : 0.007855 d : 0.121209 dxz : 0.022369 dyz : 0.013585 dx2y2 : 0.041536 dxy : 0.035864 4 C s : 2.842410 s : 2.842410 pz : 1.025421 p : 3.086656 px : 1.023273 py : 1.037962 dz2 : 0.008969 d : 0.103012 dxz : 0.013302 dyz : 0.012751 dx2y2 : 0.034003 dxy : 0.033986 5 C s : 2.860605 s : 2.860605 pz : 1.015753 p : 3.104239 px : 1.064828 py : 1.023658 dz2 : 0.007897 d : 0.094887 dxz : 0.019702 dyz : 0.004649 dx2y2 : 0.035778 dxy : 0.026862 6 C s : 2.985036 s : 2.985036 pz : 1.299317 p : 3.587379 px : 1.152988 py : 1.135074 dz2 : 0.032881 d : 0.389077 dxz : 0.073469 dyz : 0.020030 dx2y2 : 0.151710 dxy : 0.110988 f0 : 0.004885 f : 0.052864 f+1 : 0.006579 f-1 : 0.005559 f+2 : 0.003000 f-2 : 0.006421 f+3 : 0.015834 f-3 : 0.010586 7 C s : 2.744982 s : 2.744982 pz : 0.880654 p : 2.896421 px : 1.007894 py : 1.007873 dz2 : 0.007692 d : 0.121212 dxz : 0.021460 dyz : 0.014460 dx2y2 : 0.043434 dxy : 0.034165 8 C s : 2.842422 s : 2.842422 pz : 1.025023 p : 3.086489 px : 1.020695 py : 1.040771 dz2 : 0.008852 d : 0.103014 dxz : 0.013005 dyz : 0.012863 dx2y2 : 0.034259 dxy : 0.034035 9 C s : 2.826019 s : 2.826019 pz : 1.050351 p : 3.100599 px : 1.024306 py : 1.025942 dz2 : 0.030982 d : 0.094866 dxz : 0.013816 dyz : 0.006475 dx2y2 : 0.024983 dxy : 0.018609 10 C s : 2.853296 s : 2.853296 pz : 1.057370 p : 3.119341 px : 1.041531 py : 1.020441 dz2 : 0.006610 d : 0.086696 dxz : 0.013761 dyz : 0.004485 dx2y2 : 0.034248 dxy : 0.027593 11 C s : 2.860355 s : 2.860355 pz : 1.008200 p : 3.108543 px : 1.035709 py : 1.064634 dz2 : 0.006296 d : 0.095272 dxz : 0.007494 dyz : 0.017876 dx2y2 : 0.030699 dxy : 0.032908 12 C s : 2.857010 s : 2.857010 pz : 1.095212 p : 3.181998 px : 1.036085 py : 1.050701 dz2 : 0.006344 d : 0.089076 dxz : 0.008067 dyz : 0.012295 dx2y2 : 0.029096 dxy : 0.033273 13 C s : 2.860610 s : 2.860610 pz : 1.015512 p : 3.104294 px : 1.064543 py : 1.024239 dz2 : 0.007712 d : 0.094871 dxz : 0.019674 dyz : 0.004604 dx2y2 : 0.035913 dxy : 0.026968 14 H s : 0.927376 s : 0.927376 pz : 0.016461 p : 0.066466 px : 0.030320 py : 0.019685 15 H s : 0.929244 s : 0.929244 pz : 0.019950 p : 0.069494 px : 0.031735 py : 0.017808 16 H s : 0.918748 s : 0.918748 pz : 0.017220 p : 0.068297 px : 0.011517 py : 0.039559 17 H s : 0.925510 s : 0.925510 pz : 0.015598 p : 0.066888 px : 0.011703 py : 0.039588 18 H s : 0.785342 s : 0.785342 pz : 0.021666 p : 0.064848 px : 0.011732 py : 0.031449 19 H s : 0.918723 s : 0.918723 pz : 0.017236 p : 0.068273 px : 0.011554 py : 0.039483 20 H s : 0.927767 s : 0.927767 pz : 0.016366 p : 0.066423 px : 0.032412 py : 0.017646 21 H s : 0.928844 s : 0.928844 pz : 0.019905 p : 0.069540 px : 0.029748 py : 0.019887 22 H s : 0.925588 s : 0.925588 pz : 0.015617 p : 0.066909 px : 0.011817 py : 0.039475 23 H s : 0.919362 s : 0.919362 pz : 0.014748 p : 0.065382 px : 0.012704 py : 0.037930 24 H s : 0.907205 s : 0.907205 pz : 0.040292 p : 0.065960 px : 0.013592 py : 0.012076 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 23 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0025 6.0000 -0.0025 3.7987 3.7987 0.0000 1 C 6.0386 6.0000 -0.0386 3.7461 3.7461 -0.0000 2 C 6.0845 6.0000 -0.0845 3.8011 3.8011 0.0000 3 C 5.8353 6.0000 0.1647 3.8247 3.8247 0.0000 4 C 6.1073 6.0000 -0.1073 3.9591 3.9591 -0.0000 5 C 6.0703 6.0000 -0.0703 3.8662 3.8662 -0.0000 6 C 6.3236 6.0000 -0.3236 3.9831 3.9831 0.0000 7 C 5.8336 6.0000 0.1664 3.8219 3.8219 -0.0000 8 C 6.1086 6.0000 -0.1086 3.9625 3.9625 -0.0000 9 C 5.8105 6.0000 0.1895 3.8392 3.8392 -0.0000 10 C 6.0862 6.0000 -0.0862 3.8027 3.8027 -0.0000 11 C 6.0034 6.0000 -0.0034 3.8007 3.8007 -0.0000 12 C 6.0365 6.0000 -0.0365 3.7424 3.7424 -0.0000 13 C 6.0692 6.0000 -0.0692 3.8636 3.8636 -0.0000 14 H 1.0637 1.0000 -0.0637 0.9685 0.9685 -0.0000 15 H 1.0719 1.0000 -0.0719 0.9708 0.9708 0.0000 16 H 1.0698 1.0000 -0.0698 0.9742 0.9742 0.0000 17 H 1.0679 1.0000 -0.0679 0.9796 0.9796 -0.0000 18 H 1.0098 1.0000 -0.0098 0.9601 0.9601 0.0000 19 H 1.0696 1.0000 -0.0696 0.9746 0.9746 -0.0000 20 H 1.0655 1.0000 -0.0655 0.9685 0.9685 -0.0000 21 H 1.0702 1.0000 -0.0702 0.9708 0.9708 -0.0000 22 H 1.0687 1.0000 -0.0687 0.9793 0.9793 -0.0000 23 H 1.0435 1.0000 -0.0435 0.9924 0.9924 -0.0000 24 H 0.9893 1.0000 0.0107 0.9719 0.9719 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3319 B( 0-C , 2-C ) : 1.4122 B( 0-C , 14-H ) : 0.9697 B( 1-C , 5-C ) : 1.3033 B( 1-C , 15-H ) : 0.9756 B( 2-C , 3-C ) : 1.2271 B( 2-C , 16-H ) : 0.9841 B( 3-C , 4-C ) : 1.2140 B( 3-C , 6-C ) : 1.3103 B( 4-C , 5-C ) : 1.4669 B( 4-C , 9-C ) : 1.0526 B( 5-C , 17-H ) : 0.9679 B( 6-C , 7-C ) : 1.3088 B( 6-C , 18-H ) : 0.9759 B( 7-C , 8-C ) : 1.2141 B( 7-C , 10-C ) : 1.2267 B( 8-C , 9-C ) : 1.0542 B( 8-C , 13-C ) : 1.4674 B( 9-C , 23-H ) : 0.8931 B( 9-C , 24-H ) : 0.8763 B( 10-C , 11-C ) : 1.4143 B( 10-C , 19-H ) : 0.9838 B( 11-C , 12-C ) : 1.3314 B( 11-C , 20-H ) : 0.9693 B( 12-C , 13-C ) : 1.3006 B( 12-C , 21-H ) : 0.9765 B( 13-C , 22-H ) : 0.9681 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.920 sec Sum of individual times .... 27.145 sec (104.7%) Fock matrix formation .... 23.122 sec ( 89.2%) Coulomb formation .... 16.544 sec ( 71.5% of F) XC integration .... 5.771 sec ( 25.0% of F) Basis function eval. .... 0.168 sec ( 2.9% of XC) Density eval. .... 0.210 sec ( 3.6% of XC) XC-Functional eval. .... 0.044 sec ( 0.8% of XC) XC-Potential eval. .... 0.418 sec ( 7.2% of XC) Diagonalization .... 0.586 sec ( 2.3%) Density matrix formation .... 0.207 sec ( 0.8%) Population analysis .... 0.152 sec ( 0.6%) Initial guess .... 1.012 sec ( 3.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.309 sec ( 1.2%) Grid generation .... 1.756 sec ( 6.8%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -538.605633326060 ------------------------- -------------------- ************************************************************ * 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 ... 25 Basis set dimensions ... 268 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 : -0.001934212 0.000340272 0.000457691 2 C : 0.000078553 -0.000255311 0.000076747 3 C : 0.001413076 0.001307413 -0.000116416 4 C : -0.002688871 -0.001799331 0.000421369 5 C : 0.001670959 0.001318774 -0.000137233 6 C : -0.001018217 -0.001985822 0.000208825 7 C : 0.000085001 0.002504593 -0.001198262 8 C : 0.002550026 -0.002030113 0.000391251 9 C : -0.001548736 0.001473073 -0.000137129 10 C : -0.000072437 -0.001542952 -0.000488934 11 C : -0.001300205 0.001441588 -0.000090374 12 C : 0.001962709 0.000188741 0.000443229 13 C : -0.000108112 -0.000230190 0.000068057 14 C : 0.000848802 -0.002063953 0.000194536 15 H : 0.000379395 -0.000227329 -0.000140498 16 H : 0.000265200 0.000159612 -0.000068503 17 H : -0.000268238 0.000089886 0.000012727 18 H : -0.000079514 0.000307843 0.000008803 19 H : 0.000005472 0.000382948 0.000266737 20 H : 0.000265366 0.000071592 0.000015695 21 H : -0.000411433 -0.000179316 -0.000137946 22 H : -0.000239401 0.000194253 -0.000058163 23 H : 0.000120438 0.000308462 0.000004221 24 H : 0.000030373 0.000515208 -0.000417133 25 H : -0.000005994 -0.000289942 0.000420703 Norm of the cartesian gradient ... 0.008285981 RMS gradient ... 0.000956783 MAX gradient ... 0.002688871 ------- TIMINGS ------- Total SCF gradient time ... 5.446 sec One electron gradient .... 0.050 sec ( 0.9%) Prescreening matrices .... 0.055 sec ( 1.0%) Two electron gradient .... 3.733 sec ( 68.5%) XC gradient .... 1.258 sec ( 23.1%) ************************************************************ * 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 ... DHAanion.gbw Electron density file ... DHAanion.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.03763 0.85041 -0.05657 Nuclear contribution : -0.05625 -1.28528 0.06911 ----------------------------------------- Total Dipole Moment : -0.01862 -0.43488 0.01254 ----------------------------------------- Magnitude (a.u.) : 0.43546 Magnitude (Debye) : 1.10685 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 25 Central differences ... used Number of displacements ... 150 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 ... !!! No Restart Hessian found - Restarting from scratch !!! The output will be reduced. Please look at the following files: SCF program output ... >DHAanion.lastscf Integral program output ... >DHAanion.lastint Gradient program output ... >DHAanion.lastgrad Dipole moment program output ... >DHAanion.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: 69.14 cm**-1 7: 121.15 cm**-1 8: 189.41 cm**-1 9: 246.39 cm**-1 10: 283.93 cm**-1 11: 295.72 cm**-1 12: 369.43 cm**-1 13: 383.98 cm**-1 14: 438.34 cm**-1 15: 455.39 cm**-1 16: 527.85 cm**-1 17: 545.03 cm**-1 18: 562.63 cm**-1 19: 614.23 cm**-1 20: 617.16 cm**-1 21: 644.58 cm**-1 22: 686.85 cm**-1 23: 708.24 cm**-1 24: 712.00 cm**-1 25: 738.85 cm**-1 26: 741.77 cm**-1 27: 759.91 cm**-1 28: 804.27 cm**-1 29: 831.64 cm**-1 30: 833.50 cm**-1 31: 880.37 cm**-1 32: 894.15 cm**-1 33: 902.64 cm**-1 34: 906.45 cm**-1 35: 946.24 cm**-1 36: 951.05 cm**-1 37: 951.81 cm**-1 38: 1048.70 cm**-1 39: 1051.03 cm**-1 40: 1089.64 cm**-1 41: 1117.86 cm**-1 42: 1137.24 cm**-1 43: 1140.97 cm**-1 44: 1163.08 cm**-1 45: 1183.31 cm**-1 46: 1204.99 cm**-1 47: 1205.78 cm**-1 48: 1253.60 cm**-1 49: 1268.28 cm**-1 50: 1282.96 cm**-1 51: 1327.50 cm**-1 52: 1382.96 cm**-1 53: 1400.92 cm**-1 54: 1408.55 cm**-1 55: 1433.21 cm**-1 56: 1474.09 cm**-1 57: 1501.94 cm**-1 58: 1520.25 cm**-1 59: 1527.55 cm**-1 60: 1591.45 cm**-1 61: 1595.66 cm**-1 62: 1637.82 cm**-1 63: 1672.00 cm**-1 64: 2883.22 cm**-1 65: 3061.32 cm**-1 66: 3124.10 cm**-1 67: 3134.56 cm**-1 68: 3135.84 cm**-1 69: 3141.01 cm**-1 70: 3141.49 cm**-1 71: 3159.23 cm**-1 72: 3160.38 cm**-1 73: 3184.91 cm**-1 74: 3185.02 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 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.070083 -0.019491 -0.058555 0.036777 -0.015522 0.005096 1 0.026487 0.014934 -0.094100 -0.003933 -0.101766 0.003042 2 -0.165033 -0.112951 -0.111965 0.139119 0.049970 -0.024188 3 -0.094875 0.031579 0.039306 0.046411 0.017717 -0.026714 4 0.028368 0.012071 -0.098169 -0.003888 -0.099603 0.003985 5 -0.191087 0.134930 0.030308 0.129126 -0.060748 -0.098158 6 -0.026870 -0.040047 -0.089251 -0.024859 -0.051706 0.036248 7 0.005473 0.016740 -0.011858 0.010058 -0.010405 -0.003673 8 -0.007732 -0.212073 -0.079982 -0.124650 0.051711 0.101858 9 -0.007140 -0.011054 -0.011666 -0.036650 -0.003078 0.003048 10 -0.010880 0.009067 0.063292 0.014705 0.095041 -0.017643 11 0.115855 -0.060745 0.057710 -0.182337 -0.057562 0.018404 12 -0.019174 0.009231 0.028917 -0.041187 0.024978 0.009018 13 -0.010005 0.001649 0.059320 0.017165 0.092226 -0.015911 14 0.109885 0.047599 0.039352 -0.237328 0.013993 0.119927 15 -0.066503 0.040700 0.091190 -0.016126 0.069067 -0.001225 16 0.012568 0.004024 -0.026740 0.009777 0.002891 -0.021220 17 -0.042481 0.185128 0.083941 -0.151088 -0.041524 0.061579 18 0.000431 -0.002087 0.004110 -0.008392 0.004352 -0.003636 19 -0.014129 0.000488 0.072100 0.001382 0.112319 -0.046081 20 0.194613 0.000912 0.126777 -0.000122 -0.157710 -0.234277 21 0.007415 -0.010774 0.018124 -0.035540 0.011202 -0.004630 22 -0.011383 -0.007226 0.061280 -0.009806 0.093503 -0.016513 23 0.115794 0.061707 0.056947 0.181793 -0.059446 0.019675 24 0.019595 0.008373 -0.023147 -0.039905 -0.016112 -0.009207 25 -0.011560 -0.001698 0.061134 -0.011842 0.093467 -0.014396 26 0.110108 -0.046802 0.039922 0.236684 0.012267 0.120905 27 -0.001116 -0.010932 0.006295 0.035121 0.000696 0.004454 28 -0.056878 0.001301 0.150539 -0.001943 -0.003985 0.100727 29 0.216025 -0.000149 -0.094462 0.000954 0.185183 -0.036761 30 0.027019 -0.037790 0.086870 -0.023365 0.050869 -0.034939 31 0.003161 -0.012965 -0.020226 -0.007915 -0.015366 -0.000046 32 -0.008576 0.211547 -0.083528 0.124797 0.049573 0.103027 33 0.070084 -0.018687 0.048633 0.035186 0.006446 -0.004819 34 0.020034 -0.014167 -0.098598 -0.001160 -0.102272 0.003117 35 -0.166362 0.111538 -0.113824 -0.138503 0.051169 -0.024913 36 0.094930 0.028537 -0.047820 0.044579 -0.027544 0.025926 37 0.019590 -0.016312 -0.093711 -0.002019 -0.097432 0.001152 38 -0.191923 -0.135586 0.032622 -0.129318 -0.059140 -0.098971 39 0.066904 0.037178 -0.092512 -0.015997 -0.068607 -0.000205 40 0.006546 -0.008144 -0.018450 -0.007909 0.008847 -0.020953 41 -0.042562 -0.184704 0.086819 0.150351 -0.042120 0.062329 42 -0.086250 -0.041515 -0.118429 0.080226 -0.028652 -0.001436 43 0.041622 0.019085 -0.142305 -0.014484 -0.150881 0.008343 44 -0.275994 -0.217998 -0.234567 0.354165 0.131092 -0.067310 45 -0.129127 0.055456 0.070034 0.094589 0.042094 -0.065527 46 0.040956 0.014021 -0.147196 -0.013491 -0.155719 0.022058 47 -0.316960 0.248971 0.044699 0.325257 -0.095025 -0.228843 48 -0.012692 -0.075414 -0.196707 -0.021807 -0.145144 0.054048 49 0.004892 0.023648 -0.005228 0.008936 -0.009884 -0.005834 50 -0.003446 -0.385845 -0.171747 -0.094071 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0.000356 -0.000209 0.000173 15 -0.000102 0.002349 -0.000822 0.001557 -0.001051 -0.000265 16 -0.001489 0.070924 -0.021839 0.030843 -0.020594 0.011008 17 -0.000040 0.002414 -0.000739 0.000905 -0.000596 0.000534 18 -0.003920 0.000606 0.000195 -0.000405 0.000309 -0.000175 19 -0.083831 0.001094 -0.002486 -0.002385 0.007722 0.002708 20 -0.005208 0.000042 -0.000109 -0.000152 0.000511 0.000233 21 -0.002899 -0.000193 0.000801 -0.000805 -0.001173 0.000575 22 -0.000158 0.000324 0.000453 0.000401 0.000576 -0.000206 23 -0.000630 0.000006 0.000189 -0.000117 -0.000134 0.000118 24 -0.000016 -0.000782 -0.002985 -0.000930 -0.001584 -0.000090 25 0.000897 -0.000183 0.000295 0.000081 0.000109 0.000135 26 -0.000001 -0.000163 -0.000714 -0.000272 -0.000386 -0.000032 27 0.000063 0.000001 -0.000137 -0.000144 -0.000106 0.000120 28 0.001438 0.001329 -0.002394 0.000284 -0.001640 -0.000003 29 -0.000572 -0.000215 0.000368 -0.000082 0.000409 -0.000076 30 0.000176 -0.000273 -0.001833 0.002502 0.004038 -0.000394 31 0.006238 -0.006835 -0.024759 0.027567 0.042491 -0.011594 32 0.000202 -0.000201 -0.000829 0.000976 0.001533 -0.000266 33 -0.001119 0.007043 0.024566 -0.023136 -0.037494 -0.009535 34 -0.000824 0.004147 0.013873 -0.012789 -0.020607 -0.004405 35 -0.000198 0.001463 0.005124 -0.004819 -0.007815 -0.001990 36 0.000426 -0.005013 -0.016690 0.002006 0.002893 0.004043 37 -0.000288 0.003996 0.013310 0.000064 0.000363 -0.002113 38 0.000094 -0.001104 -0.003710 0.000409 0.000572 0.000877 39 -0.000044 -0.001359 -0.003879 -0.000974 -0.001625 -0.000198 40 -0.001472 -0.021687 -0.066931 -0.022822 -0.037646 -0.002186 41 -0.000039 -0.000708 -0.002170 -0.000650 -0.001062 -0.000101 42 -0.020171 -0.234216 0.076867 0.430437 -0.269472 0.505874 43 0.012646 0.152770 -0.050122 -0.279611 0.175096 -0.322559 44 0.004720 0.054555 -0.017905 -0.100571 0.062980 -0.118098 45 0.006148 0.237020 -0.075940 -0.045271 0.023221 -0.281407 46 0.003630 0.135129 -0.043265 -0.023336 0.011579 -0.153910 47 -0.001361 -0.051928 0.016655 0.009708 -0.004984 0.061342 48 -0.005625 -0.006297 0.001882 0.013600 -0.007765 -0.019275 49 -0.080749 -0.243728 0.081267 0.558265 -0.332782 -0.678997 50 -0.002486 -0.008263 0.002800 0.019049 -0.011379 -0.022489 51 -0.000331 -0.023170 0.007364 -0.010338 0.007036 -0.003040 52 0.013811 -0.827106 0.254532 -0.352614 0.235464 -0.116621 53 0.000562 -0.030221 0.009345 -0.012731 0.008555 -0.004240 54 0.045847 -0.000672 0.000973 0.004608 -0.003566 -0.003795 55 0.985744 -0.011747 0.026805 0.028317 -0.093141 -0.030641 56 0.072772 -0.000856 0.001961 0.002049 -0.006835 -0.002287 57 -0.001457 0.005284 0.019854 -0.021971 -0.034438 0.008139 58 -0.072567 0.082499 0.298078 -0.328344 -0.506114 0.130298 59 -0.002155 0.002570 0.009376 -0.010371 -0.016025 0.003980 60 0.019703 -0.087936 -0.302617 0.277169 0.447016 0.104602 61 0.009934 -0.046534 -0.160138 0.146016 0.235611 0.054281 62 0.004139 -0.018308 -0.063019 0.057891 0.093391 0.021851 63 -0.005927 0.070269 0.228641 -0.017900 -0.024635 -0.046238 64 0.004258 -0.048696 -0.158355 0.010685 0.014187 0.030822 65 -0.001324 0.015379 0.050095 -0.003767 -0.005189 -0.010061 66 0.001574 0.016044 0.048752 0.016071 0.026384 0.001526 67 0.013612 0.253246 0.780714 0.261223 0.430937 0.023622 68 0.000531 0.008787 0.027246 0.008984 0.014904 0.000805 69 -0.000754 0.002468 0.002886 0.002426 0.001749 0.000033 70 -0.016733 -0.016871 0.030234 -0.003914 0.022181 0.001420 71 0.004145 0.003873 -0.007070 0.000789 -0.004731 -0.000144 72 0.000010 0.000800 0.000390 0.001167 0.000310 0.000285 73 -0.000117 0.000023 -0.000185 -0.000071 0.000064 -0.000099 74 0.003584 -0.002251 0.004335 0.000218 -0.000025 0.000658 72 73 74 0 0.008329 -0.025266 -0.010712 1 -0.004550 0.018876 0.007972 2 -0.001927 0.005870 0.002489 3 -0.005417 -0.062886 -0.025561 4 -0.002427 -0.035884 -0.014636 5 0.001197 0.013779 0.005594 6 -0.000743 0.002224 0.000925 7 -0.011689 0.011201 0.005240 8 -0.000285 -0.000061 -0.000022 9 -0.000406 0.000487 0.000231 10 0.000345 0.000021 -0.000097 11 0.000072 -0.000089 -0.000028 12 0.000213 0.001140 0.000535 13 0.000186 0.000429 0.000331 14 -0.000035 -0.000286 -0.000065 15 0.000151 0.002087 0.000837 16 -0.001921 -0.018758 -0.007914 17 -0.000107 -0.001215 -0.000508 18 -0.000371 0.000039 0.000052 19 -0.003619 0.000562 0.001398 20 -0.000317 0.000018 0.000049 21 0.002641 0.000194 -0.000564 22 0.000389 -0.000096 -0.000007 23 0.000475 0.000044 -0.000082 24 -0.000769 0.000415 -0.001124 25 0.000908 -0.000113 0.000628 26 -0.000164 0.000153 -0.000236 27 0.000060 -0.000061 -0.000013 28 -0.000057 -0.000262 -0.000607 29 0.000117 0.000027 0.000053 30 -0.002007 0.000435 -0.001061 31 -0.062080 -0.004449 0.012696 32 -0.001403 0.000022 -0.000040 33 -0.046812 -0.010866 0.027338 34 -0.020889 -0.006690 0.016709 35 -0.009768 -0.002233 0.005623 36 0.024196 -0.024658 0.059250 37 -0.013144 0.017078 -0.041177 38 0.005279 -0.005414 0.012998 39 -0.001317 0.001558 -0.003769 40 -0.010521 0.007373 -0.018495 41 -0.000502 0.000466 -0.001148 42 -0.090713 0.277355 0.117734 43 0.057577 -0.181890 -0.077214 44 0.021168 -0.064612 -0.027404 45 0.061249 0.708474 0.288127 46 0.033614 0.396643 0.161218 47 -0.013348 -0.154526 -0.062824 48 0.003496 -0.005316 -0.002431 49 0.131170 -0.119381 -0.056198 50 0.004356 -0.003406 -0.001570 51 0.000422 0.002199 0.000822 52 0.019832 0.191740 0.080682 53 0.000751 0.007568 0.003294 54 0.000210 -0.001132 -0.000352 55 0.041587 -0.006313 -0.015806 56 0.003171 -0.000399 -0.001009 57 0.044571 0.002234 -0.006700 58 0.696609 0.046842 -0.134788 59 0.021203 0.001216 -0.003587 60 0.512134 0.118142 -0.297750 61 0.264607 0.063017 -0.158764 62 0.106954 0.024591 -0.061917 63 -0.273660 0.277813 -0.668293 64 0.182879 -0.189573 0.455866 65 -0.059563 0.060600 -0.145747 66 0.007367 -0.006074 0.015385 67 0.111403 -0.076240 0.190987 68 0.003879 -0.002805 0.007282 69 -0.000101 -0.000629 0.000602 70 -0.001430 0.002738 0.006282 71 0.000014 -0.000561 -0.001305 72 0.000200 -0.000886 0.000379 73 0.000079 0.000072 0.000053 74 -0.000808 0.000296 0.000768 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 69.14 0.588406 ( 0.024521 0.011053 -0.766604) 7: 121.15 0.796478 ( 0.891489 0.011803 0.039818) 8: 189.41 2.520817 ( 0.194632 -0.196784 -1.563397) 9: 246.39 0.000124 ( 0.003990 -0.007351 0.007346) 10: 283.93 6.002383 ( 0.124229 -1.500416 1.932796) 11: 295.72 0.164058 ( -0.066648 0.227467 -0.328444) 12: 369.43 0.446244 ( -0.253872 0.602357 0.137688) 13: 383.98 4.941528 ( -2.220358 0.106885 -0.010725) 14: 438.34 7.154700 ( 0.080156 -1.272019 2.351647) 15: 455.39 1.534109 ( 1.233919 0.013910 0.106578) 16: 527.85 0.115610 ( -0.339906 0.000712 0.008599) 17: 545.03 0.111277 ( -0.332808 0.009790 0.020504) 18: 562.63 12.160522 ( 0.007285 0.060397 3.486663) 19: 614.23 4.192181 ( 2.038488 -0.191469 0.009431) 20: 617.16 1.626238 ( -0.034106 -0.085983 1.271881) 21: 644.58 5.751862 ( -0.236823 -0.159577 2.381242) 22: 686.85 12.965153 ( 0.109959 2.216441 2.835569) 23: 708.24 3.993028 ( 1.979588 -0.060430 -0.265719) 24: 712.00 74.325481 ( 0.160658 -2.473415 8.257233) 25: 738.85 2.416537 ( 1.415345 -0.045984 0.641264) 26: 741.77 18.650820 ( 0.243158 0.749549 -4.246159) 27: 759.91 0.864394 ( -0.159463 0.103116 -0.910128) 28: 804.27 42.618320 ( 6.524469 -0.219338 -0.038840) 29: 831.64 22.946218 ( -0.014134 -1.047383 4.674292) 30: 833.50 0.079311 ( -0.216427 0.171945 -0.053907) 31: 880.37 7.864604 ( -0.013802 -2.238084 1.689791) 32: 894.15 17.224627 ( -4.146837 0.167182 0.020452) 33: 902.64 1.060559 ( -0.029396 0.433196 -0.933829) 34: 906.45 0.411494 ( -0.633857 0.058538 0.079327) 35: 946.24 5.283295 ( -0.064245 -1.506216 -1.735074) 36: 951.05 0.125953 ( 0.158855 0.099288 0.301430) 37: 951.81 1.796793 ( 0.142046 -0.181268 1.320514) 38: 1048.70 39.969964 ( 6.311025 0.158642 -0.340231) 39: 1051.03 6.921058 ( 1.637090 -1.666167 1.210323) 40: 1089.64 0.017422 ( -0.127488 -0.007957 0.033245) 41: 1117.86 5.001359 ( 0.199086 2.083762 -0.787185) 42: 1137.24 5.197051 ( -2.278573 -0.071710 -0.003617) 43: 1140.97 6.181022 ( -0.058678 -2.482864 -0.113860) 44: 1163.08 0.033640 ( 0.166028 -0.065547 0.042171) 45: 1183.31 94.443644 ( -9.709209 0.412095 0.071353) 46: 1204.99 3.515562 ( 0.074285 1.827628 -0.412093) 47: 1205.78 0.020791 ( -0.142887 0.015782 -0.011185) 48: 1253.60 0.094637 ( -0.297015 0.070446 -0.038170) 49: 1268.28 2.935134 ( -0.072461 1.665074 -0.396751) 50: 1282.96 0.796305 ( 0.168619 -0.340666 0.807353) 51: 1327.50 122.145396 ( 11.040832 -0.490353 -0.070544) 52: 1382.96 193.686377 (-13.899504 0.693207 0.098087) 53: 1400.92 4.885283 ( 0.121196 2.205247 -0.086476) 54: 1408.55 21.419859 ( 0.576643 4.251312 1.735996) 55: 1433.21 0.163268 ( 0.399284 -0.057436 -0.023256) 56: 1474.09 2.089027 ( 0.112509 0.808000 -1.193107) 57: 1501.94 473.078466 ( 21.728182 -0.976438 -0.105641) 58: 1520.25 235.537313 (-15.337895 0.519857 0.126614) 59: 1527.55 13.335031 ( 0.391670 -3.622938 0.236530) 60: 1591.45 43.670469 ( 6.599329 -0.341080 -0.054644) 61: 1595.66 12.469337 ( -0.245316 -3.425420 -0.821984) 62: 1637.82 460.840139 ( 21.442043 -1.032585 -0.112784) 63: 1672.00 23.963475 ( 0.549332 4.616321 -1.533393) 64: 2883.22 105.444757 ( -0.288983 -5.172751 -8.865884) 65: 3061.32 29.126238 ( 0.214884 5.376558 -0.415549) 66: 3124.10 22.076590 ( -0.138616 -4.695399 -0.102996) 67: 3134.56 20.052681 ( 3.121247 3.210447 0.059395) 68: 3135.84 44.114341 ( 1.506385 -6.468685 -0.035413) 69: 3141.01 17.614764 ( -4.165800 0.433241 0.270505) 70: 3141.49 6.932761 ( -0.949820 -2.234664 -1.018272) 71: 3159.23 46.800517 ( -3.825243 5.657690 0.398216) 72: 3160.38 81.455977 ( -3.119411 -8.446052 -0.624066) 73: 3184.91 94.180046 ( -9.652552 -0.666498 0.751041) 74: 3185.02 23.890000 ( 4.064369 -2.250145 1.519129) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 69 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 179.24 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may 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 ... -538.60563333 Eh Zero point energy ... 0.20172378 Eh 126.58 kcal/mol Thermal vibrational correction ... 0.00716580 Eh 4.50 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 -538.39391120 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00999834 Eh 6.27 kcal/mol Non-thermal (ZPE) correction 0.20172378 Eh 126.58 kcal/mol ----------------------------------------------------------------------- Total correction 0.21172212 Eh 132.86 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -538.39391120 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -538.39296700 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.01177577 Eh 7.39 kcal/mol Rotational entropy ... 0.01379480 Eh 8.66 kcal/mol Translational entropy ... 0.01969773 Eh 12.36 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04526830 Eh 28.41 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 = 1482068.8578040 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= 1482068.8578 T*S(rot)= 9.31 kcal/mol T*S(tot)= 29.06 kcal/mol sn= 2 qrot/sn= 741034.4289 T*S(rot)= 8.90 kcal/mol T*S(tot)= 28.65 kcal/mol sn= 3 qrot/sn= 494022.9526 T*S(rot)= 8.66 kcal/mol T*S(tot)= 28.41 kcal/mol sn= 4 qrot/sn= 370517.2145 T*S(rot)= 8.49 kcal/mol T*S(tot)= 28.24 kcal/mol sn= 5 qrot/sn= 296413.7716 T*S(rot)= 8.35 kcal/mol T*S(tot)= 28.10 kcal/mol sn= 6 qrot/sn= 247011.4763 T*S(rot)= 8.25 kcal/mol T*S(tot)= 28.00 kcal/mol sn= 7 qrot/sn= 211724.1225 T*S(rot)= 8.15 kcal/mol T*S(tot)= 27.90 kcal/mol sn= 8 qrot/sn= 185258.6072 T*S(rot)= 8.08 kcal/mol T*S(tot)= 27.83 kcal/mol sn= 9 qrot/sn= 164674.3175 T*S(rot)= 8.01 kcal/mol T*S(tot)= 27.76 kcal/mol sn=10 qrot/sn= 148206.8858 T*S(rot)= 7.94 kcal/mol T*S(tot)= 27.69 kcal/mol sn=11 qrot/sn= 134733.5325 T*S(rot)= 7.89 kcal/mol T*S(tot)= 27.64 kcal/mol sn=12 qrot/sn= 123505.7382 T*S(rot)= 7.83 kcal/mol T*S(tot)= 27.58 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -538.39296700 Eh Total entropy correction ... -0.04526830 Eh -28.41 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -538.43823530 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.16739803 Eh 105.04 kcal/mol Total Time for Numerical Frequencies : 1807.359 sec Time for Reference State(s) : 15.107 sec Time for Displacements : 1785.768 sec Timings for individual modules: Sum of individual times ... 83.645 sec (= 1.394 min) GTO integral calculation ... 18.661 sec (= 0.311 min) 22.3 % SCF iterations ... 43.479 sec (= 0.725 min) 52.0 % SCF Gradient evaluation ... 21.504 sec (= 0.358 min) 25.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 31 minutes 26 seconds 108 msec