***************** * 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 = CF3Phfluoreneanion.inp | 1> # CF3Phfluorene anion | 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 1 | 14> C -2.74518884571206 1.51974270919922 -0.19289335738246 | 15> C -2.39598970209985 0.12567517163114 -0.20154847548240 | 16> C -1.54943469325161 2.30474696530789 -0.09749725705333 newGTO "def2-TZVPP" end | 17> C -0.45560928729239 1.37981873384361 -0.04099683515594 | 18> C -0.96756933404049 0.03819868208373 -0.09612782477070 | 19> C -4.10753788879643 1.85672992415948 -0.34983675999195 | 20> C -5.06437649301589 0.85904378039659 -0.46744582566663 | 21> C -4.71175730520208 -0.50239485020756 -0.44303243786346 | 22> C -3.37562391491817 -0.86384514919771 -0.31897516707712 | 23> C 0.93604130174464 1.54566088355525 0.13021239935542 | 24> C 1.76759268393951 0.43728747896437 0.20193492607302 | 25> C 1.25635649738075 -0.87005717549467 0.11425408916436 | 26> C -0.11221893408262 -1.06472840960974 -0.02577920481155 | 27> C -1.46410695212626 3.73821121247819 -0.06351303520244 | 28> C -2.48441836110166 4.54189692390584 0.50987682989491 | 29> C -2.40486732939990 5.92172815288515 0.54507356005739 | 30> C -1.29542614993139 6.58882120202618 0.00983225586823 | 31> C -0.27290810635695 5.82658813989048 -0.56097516664521 | 32> C -0.35659547841071 4.44443628856208 -0.59699159301672 | 33> H -3.34198178602564 4.05705501106750 0.97627088454324 | 34> H -3.21067875920576 6.49349974607043 1.01303848080831 | 35> H 0.59577396521129 6.32532280277608 -0.99601417500875 | 36> H 0.44083183850377 3.88787870684723 -1.08888008304282 | 37> H 1.37325183785207 2.54078142736208 0.22866819312270 | 38> H 2.84332983856678 0.58566351534825 0.33726845931411 | 39> H 1.93240918196204 -1.72717351420429 0.16834749760551 | 40> H -0.52035274186083 -2.07927581838654 -0.07248029638843 | 41> H -3.09067058264663 -1.92076827353709 -0.32095640035041 | 42> H -6.11492139179216 1.13952503377425 -0.58950452639051 | 43> H -5.48492166793551 -1.26980979972613 -0.53290546374649 | 44> H -4.42414266097087 2.90024322489772 -0.39972056387698 | 45> C -1.23735476772255 8.07168098452098 0.05496405569156 | 46> F -0.09824705751532 8.56291562751205 -0.44749402919575 | 47> F -2.24119819611495 8.64915614004624 -0.63447109091201 | 48> F -1.34509875763217 8.55237452125169 1.30867793753331 | 49> * | 50> | 51> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.745189 1.519743 -0.192893 C -2.395990 0.125675 -0.201548 C -1.549435 2.304747 -0.097497 C -0.455609 1.379819 -0.040997 C -0.967569 0.038199 -0.096128 C -4.107538 1.856730 -0.349837 C -5.064376 0.859044 -0.467446 C -4.711757 -0.502395 -0.443032 C -3.375624 -0.863845 -0.318975 C 0.936041 1.545661 0.130212 C 1.767593 0.437287 0.201935 C 1.256356 -0.870057 0.114254 C -0.112219 -1.064728 -0.025779 C -1.464107 3.738211 -0.063513 C -2.484418 4.541897 0.509877 C -2.404867 5.921728 0.545074 C -1.295426 6.588821 0.009832 C -0.272908 5.826588 -0.560975 C -0.356595 4.444436 -0.596992 H -3.341982 4.057055 0.976271 H -3.210679 6.493500 1.013038 H 0.595774 6.325323 -0.996014 H 0.440832 3.887879 -1.088880 H 1.373252 2.540781 0.228668 H 2.843330 0.585664 0.337268 H 1.932409 -1.727174 0.168347 H -0.520353 -2.079276 -0.072480 H -3.090671 -1.920768 -0.320956 H -6.114921 1.139525 -0.589505 H -5.484922 -1.269810 -0.532905 H -4.424143 2.900243 -0.399721 C -1.237355 8.071681 0.054964 F -0.098247 8.562916 -0.447494 F -2.241198 8.649156 -0.634471 F -1.345099 8.552375 1.308678 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.187655 2.871898 -0.364516 1 C 6.0000 0 12.011 -4.527764 0.237492 -0.380871 2 C 6.0000 0 12.011 -2.928007 4.355341 -0.184243 3 C 6.0000 0 12.011 -0.860977 2.607480 -0.077473 4 C 6.0000 0 12.011 -1.828441 0.072185 -0.181655 5 C 6.0000 0 12.011 -7.762122 3.508711 -0.661096 6 C 6.0000 0 12.011 -9.570285 1.623357 -0.883345 7 C 6.0000 0 12.011 -8.903931 -0.949389 -0.837210 8 C 6.0000 0 12.011 -6.379005 -1.632431 -0.602776 9 C 6.0000 0 12.011 1.768862 2.920876 0.246066 10 C 6.0000 0 12.011 3.340266 0.826354 0.381602 11 C 6.0000 0 12.011 2.374170 -1.644170 0.215909 12 C 6.0000 0 12.011 -0.212063 -2.012045 -0.048716 13 C 6.0000 0 12.011 -2.766761 7.064195 -0.120022 14 C 6.0000 0 12.011 -4.694870 8.582941 0.963528 15 C 6.0000 0 12.011 -4.544541 11.190444 1.030040 16 C 6.0000 0 12.011 -2.448001 12.451068 0.018580 17 C 6.0000 0 12.011 -0.515722 11.010656 -1.060089 18 C 6.0000 0 12.011 -0.673868 8.398767 -1.128151 19 H 1.0000 0 1.008 -6.315430 7.666723 1.844885 20 H 1.0000 0 1.008 -6.067304 12.270936 1.914365 21 H 1.0000 0 1.008 1.125850 11.953128 -1.882194 22 H 1.0000 0 1.008 0.833051 7.347026 -2.057685 23 H 1.0000 0 1.008 2.595070 4.801381 0.432120 24 H 1.0000 0 1.008 5.373115 1.106744 0.637345 25 H 1.0000 0 1.008 3.651724 -3.263885 0.318131 26 H 1.0000 0 1.008 -0.983324 -3.929262 -0.136968 27 H 1.0000 0 1.008 -5.840521 -3.629726 -0.606520 28 H 1.0000 0 1.008 -11.555527 2.153390 -1.114002 29 H 1.0000 0 1.008 -10.365000 -2.399593 -1.007045 30 H 1.0000 0 1.008 -8.360418 5.480665 -0.755362 31 C 6.0000 0 12.011 -2.338262 15.253267 0.103867 32 F 9.0000 0 18.998 -0.185660 16.181565 -0.845641 33 F 9.0000 0 18.998 -4.235251 16.344536 -1.198977 34 F 9.0000 0 18.998 -2.541868 16.161646 2.473043 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.437163613605 0.00000000 0.00000000 C 1 2 0 1.433582955811 109.20166534 0.00000000 C 3 1 2 1.433575442645 106.60382089 359.74231585 C 2 1 3 1.434974005934 107.49113227 0.60658423 C 1 2 3 1.412156694515 117.72419313 176.52470635 C 6 1 2 1.387353469131 120.21021424 1.83724628 C 7 6 1 1.406574367042 121.44511210 359.59264688 C 8 7 6 1.389708228984 119.62512935 359.01180659 C 4 3 1 1.411916280298 132.92569425 184.10480195 C 10 4 3 1.387484567869 120.20918348 177.21734517 C 11 10 4 1.406485127241 121.43028149 359.67867254 C 12 11 10 1.389426113336 119.63983716 358.95134328 C 3 1 2 1.436403668422 126.69710283 179.81107314 C 14 3 1 1.419761258605 122.12561495 31.27477664 C 15 14 3 1.382570575748 122.26803806 179.95033943 C 16 15 14 1.400841218919 120.73765415 359.87850912 C 17 16 15 1.397270018302 118.41658244 0.05947134 C 18 17 16 1.385151435526 120.71336141 0.06126002 H 15 14 3 1.089958770974 119.10644007 2.55142468 H 16 15 14 1.093273059319 119.36961968 180.99223164 H 18 17 16 1.092063983577 119.71686277 179.21605350 H 19 18 17 1.089771055840 118.49820302 177.40200065 H 10 4 3 1.091380544501 120.85661469 358.47909087 H 11 10 4 1.094322182558 119.15837503 180.14750970 H 12 11 10 1.092987532980 120.06653842 179.68830558 H 13 12 11 1.094559565150 120.09575172 181.35207108 H 9 8 7 1.094663792048 120.08194324 181.32457046 H 7 6 1 1.094172127347 119.16334845 180.06900851 H 8 7 6 1.093062668527 120.05271432 179.71499894 H 6 1 2 1.091625844542 120.86353241 183.00229268 C 17 16 15 1.484682558437 119.66888140 179.73063156 F 32 17 16 1.338410242413 112.85840896 177.65034448 F 32 17 16 1.347775947755 112.53557371 298.26895107 F 32 17 16 1.347023957151 112.43169925 56.95946501 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.715845639350 0.00000000 0.00000000 C 1 2 0 2.709079176741 109.20166534 0.00000000 C 3 1 2 2.709064978915 106.60382089 359.74231585 C 2 1 3 2.711707880512 107.49113227 0.60658423 C 1 2 3 2.668589410816 117.72419313 176.52470635 C 6 1 2 2.621718107603 120.21021424 1.83724628 C 7 6 1 2.658040340703 121.44511210 359.59264688 C 8 7 6 2.626167958837 119.62512935 359.01180659 C 4 3 1 2.668135093788 132.92569425 184.10480195 C 10 4 3 2.621965848314 120.20918348 177.21734517 C 11 10 4 2.657871701919 121.43028149 359.67867254 C 12 11 10 2.625634837523 119.63983716 358.95134328 C 3 1 2 2.714409551077 126.69710283 179.81107314 C 14 3 1 2.682959954314 122.12561495 31.27477664 C 15 14 3 2.612679748982 122.26803806 179.95033943 C 16 15 14 2.647206260866 120.73765415 359.87850912 C 17 16 15 2.640457669729 118.41658244 0.05947134 C 18 17 16 2.617556867152 120.71336141 0.06126002 H 15 14 3 2.059723574406 119.10644007 2.55142468 H 16 15 14 2.065986671707 119.36961968 180.99223164 H 18 17 16 2.063701849679 119.71686277 179.21605350 H 19 18 17 2.059368844211 118.49820302 177.40200065 H 10 4 3 2.062410336997 120.85661469 358.47909087 H 11 10 4 2.067969227309 119.15837503 180.14750970 H 12 11 10 2.065447105122 120.06653842 179.68830558 H 13 12 11 2.068417815398 120.09575172 181.35207108 H 9 8 7 2.068614775691 120.08194324 181.32457046 H 7 6 1 2.067685664056 119.16334845 180.06900851 H 8 7 6 2.065589090729 120.05271432 179.71499894 H 6 1 2 2.062873886894 120.86353241 183.00229268 C 17 16 15 2.805643431256 119.66888140 179.73063156 F 32 17 16 2.529228812996 112.85840896 177.65034448 F 32 17 16 2.546927431144 112.53557371 298.26895107 F 32 17 16 2.545506374846 112.43169925 56.95946501 --------------------- 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 F : 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 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 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 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31C basis set group => 1 Atom 32F basis set group => 4 Atom 33F basis set group => 4 Atom 34F basis set group => 4 ************************************************************ * 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 ... 344 # of primitive gaussian functions ... 658 # of contracted shells ... 179 # of contracted basis functions ... 399 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 ( 0.005 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 .... CF3Phfluoreneanion Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 160 Basis Dimension Dim .... 399 Nuclear Repulsion ENuc .... 1740.4303136337 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 ... 2.415e-04 Time for diagonalization ... 0.140 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.035 sec Total time needed ... 0.176 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) ... 47868 ( 0.0 sec) # of grid points (after weights+screening) ... 42958 ( 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 ... 42958 Total number of batches ... 689 Average number of points per batch ... 62 Average number of grid points per atom ... 1227 Average number of shells per batch ... 106.38 (59.43%) Average number of basis functions per batch ... 235.38 (58.99%) Average number of large shells per batch ... 80.46 (75.63%) Average number of large basis fcns per batch ... 178.85 (75.98%) Maximum spatial batch extension ... 3.68, 4.75, 14.32 au Average spatial batch extension ... 0.07, 0.07, 0.12 au Time for grid setup = 0.223 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 ( 0.1 sec) promolecular density results # of electrons = 159.008883114 EX = -119.010121714 EC = -5.504627330 EX+EC = -124.514749043 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 ( 0.7 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 -1065.9143279150 0.000000000000 0.01565386 0.00027459 0.0950587 0.055787797 1 -1065.9979596939 -0.083631778901 0.01522367 0.00024456 0.0858328 0.045867647 2 -1066.0520995079 -0.054139814058 0.02018175 0.00036498 0.0675548 0.036199346 3 -1066.1086123572 -0.056512849277 0.02778801 0.00055604 0.0395306 0.021955152 4 -1066.1421872523 -0.033574895078 0.00293305 0.00006745 0.0018751 0.001572116 5 -1066.1424765059 -0.000289253610 0.00189780 0.00006641 0.0011053 0.000952787 6 -1066.1425848094 -0.000108303540 0.00088030 0.00001440 0.0005386 0.000560231 *** 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 -1066.14260786 -0.0000230531 0.000289 0.000289 0.000305 0.000007 *** Restarting incremental Fock matrix formation *** 8 -1066.14260903 -0.0000011644 0.000250 0.001294 0.000544 0.000009 9 -1066.14260148 0.0000075432 0.000640 0.000957 0.000375 0.000006 10 -1066.14261067 -0.0000091866 0.000087 0.000367 0.000162 0.000003 11 -1066.14261018 0.0000004942 0.000186 0.000272 0.000115 0.000002 12 -1066.14261086 -0.0000006810 0.000017 0.000056 0.000048 0.000001 13 -1066.14261083 0.0000000282 0.000025 0.000039 0.000035 0.000000 14 -1066.14261087 -0.0000000371 0.000003 0.000017 0.000008 0.000000 15 -1066.14261086 0.0000000037 0.000007 0.000012 0.000005 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) ... 183784 ( 0.0 sec) # of grid points (after weights+screening) ... 161450 ( 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 ... 0.6 sec Reduced shell lists constructed in 0.7 sec Total number of grid points ... 161450 Total number of batches ... 2540 Average number of points per batch ... 63 Average number of grid points per atom ... 4613 Average number of shells per batch ... 101.90 (56.93%) Average number of basis functions per batch ... 223.27 (55.96%) Average number of large shells per batch ... 75.71 (74.29%) Average number of large basis fcns per batch ... 166.53 (74.59%) Maximum spatial batch extension ... 4.38, 5.74, 13.33 au Average spatial batch extension ... 0.05, 0.05, 0.07 au Final grid set up in 1.0 sec Final integration ... done ( 1.0 sec) Change in XC energy ... -0.000156897 Integrated number of electrons ... 160.000078790 Previous integrated no of electrons ... 160.008267399 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1066.14276776 Eh -29011.21961 eV Components: Nuclear Repulsion : 1740.43031363 Eh 47359.51655 eV Electronic Energy : -2806.57308140 Eh -76370.73616 eV One Electron Energy: -4936.27304091 Eh -134322.81828 eV Two Electron Energy: 2129.69995951 Eh 57952.08213 eV Virial components: Potential Energy : -2124.30106171 Eh -57805.17065 eV Kinetic Energy : 1058.15829394 Eh 28793.95103 eV Virial Ratio : 2.00754563 DFT components: N(Alpha) : 80.000039394882 electrons N(Beta) : 80.000039394882 electrons N(Total) : 160.000078789765 electrons E(X) : -119.996273106871 Eh E(C) : -6.509473233790 Eh E(XC) : -126.505746340661 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6650e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0392e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4110e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 9.3504e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4334e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CF3Phfluoreneanion.gbw) **** **** DENSITY FILE WAS UPDATED (CF3Phfluoreneanion.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CF3Phfluoreneanion.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 -24.401813 -664.0071 1 1.0000 -24.392650 -663.7578 2 1.0000 -24.391930 -663.7381 3 1.0000 -10.173126 -276.8248 4 1.0000 -9.942263 -270.5427 5 1.0000 -9.942045 -270.5368 6 1.0000 -9.939024 -270.4546 7 1.0000 -9.938326 -270.4356 8 1.0000 -9.926888 -270.1244 9 1.0000 -9.925536 -270.0876 10 1.0000 -9.918946 -269.9083 11 1.0000 -9.918716 -269.9020 12 1.0000 -9.917911 -269.8801 13 1.0000 -9.917900 -269.8798 14 1.0000 -9.914035 -269.7746 15 1.0000 -9.913927 -269.7717 16 1.0000 -9.912679 -269.7377 17 1.0000 -9.912514 -269.7332 18 1.0000 -9.910548 -269.6797 19 1.0000 -9.910415 -269.6761 20 1.0000 -9.904106 -269.5044 21 1.0000 -9.903928 -269.4996 22 1.0000 -9.882361 -268.9127 23 1.0000 -1.154016 -31.4024 24 1.0000 -1.063057 -28.9273 25 1.0000 -1.054417 -28.6921 26 1.0000 -0.719474 -19.5779 27 1.0000 -0.707997 -19.2656 28 1.0000 -0.671955 -18.2848 29 1.0000 -0.645711 -17.5707 30 1.0000 -0.623760 -16.9734 31 1.0000 -0.599918 -16.3246 32 1.0000 -0.593639 -16.1537 33 1.0000 -0.573881 -15.6161 34 1.0000 -0.560408 -15.2495 35 1.0000 -0.543002 -14.7758 36 1.0000 -0.517701 -14.0874 37 1.0000 -0.484156 -13.1746 38 1.0000 -0.479037 -13.0353 39 1.0000 -0.462662 -12.5897 40 1.0000 -0.460769 -12.5381 41 1.0000 -0.450599 -12.2614 42 1.0000 -0.425298 -11.5730 43 1.0000 -0.424047 -11.5389 44 1.0000 -0.411955 -11.2099 45 1.0000 -0.409422 -11.1409 46 1.0000 -0.368412 -10.0250 47 1.0000 -0.345643 -9.4054 48 1.0000 -0.340102 -9.2547 49 1.0000 -0.338399 -9.2083 50 1.0000 -0.338113 -9.2005 51 1.0000 -0.322145 -8.7660 52 1.0000 -0.311958 -8.4888 53 1.0000 -0.310488 -8.4488 54 1.0000 -0.298442 -8.1210 55 1.0000 -0.297557 -8.0969 56 1.0000 -0.289397 -7.8749 57 1.0000 -0.287336 -7.8188 58 1.0000 -0.282013 -7.6740 59 1.0000 -0.276327 -7.5192 60 1.0000 -0.270790 -7.3686 61 1.0000 -0.268018 -7.2931 62 1.0000 -0.259983 -7.0745 63 1.0000 -0.254146 -6.9157 64 1.0000 -0.249696 -6.7946 65 1.0000 -0.236738 -6.4420 66 1.0000 -0.233032 -6.3411 67 1.0000 -0.214245 -5.8299 68 1.0000 -0.208983 -5.6867 69 1.0000 -0.205203 -5.5838 70 1.0000 -0.199802 -5.4369 71 1.0000 -0.178285 -4.8514 72 1.0000 -0.175563 -4.7773 73 1.0000 -0.163512 -4.4494 74 1.0000 -0.141403 -3.8478 75 1.0000 -0.134454 -3.6587 76 1.0000 -0.121497 -3.3061 77 1.0000 -0.111079 -3.0226 78 1.0000 -0.071782 -1.9533 79 1.0000 -0.022809 -0.6207 80 0.0000 0.080019 2.1774 81 0.0000 0.087551 2.3824 82 0.0000 0.093386 2.5412 83 0.0000 0.120189 3.2705 84 0.0000 0.151851 4.1321 85 0.0000 0.164020 4.4632 86 0.0000 0.168273 4.5789 87 0.0000 0.171052 4.6546 88 0.0000 0.173032 4.7084 89 0.0000 0.193145 5.2557 90 0.0000 0.194412 5.2902 91 0.0000 0.213335 5.8051 92 0.0000 0.220536 6.0011 93 0.0000 0.226859 6.1731 94 0.0000 0.228349 6.2137 95 0.0000 0.236755 6.4424 96 0.0000 0.255036 6.9399 97 0.0000 0.262288 7.1372 98 0.0000 0.269639 7.3373 99 0.0000 0.277897 7.5620 100 0.0000 0.284400 7.7389 101 0.0000 0.303844 8.2680 102 0.0000 0.305569 8.3150 103 0.0000 0.313122 8.5205 104 0.0000 0.319531 8.6949 105 0.0000 0.333864 9.0849 106 0.0000 0.355098 9.6627 107 0.0000 0.355694 9.6789 108 0.0000 0.357360 9.7243 109 0.0000 0.359655 9.7867 110 0.0000 0.365967 9.9585 111 0.0000 0.375980 10.2309 112 0.0000 0.386360 10.5134 113 0.0000 0.397472 10.8158 114 0.0000 0.399490 10.8707 115 0.0000 0.409603 11.1459 116 0.0000 0.416534 11.3345 117 0.0000 0.422577 11.4989 118 0.0000 0.426389 11.6026 119 0.0000 0.457244 12.4422 120 0.0000 0.459694 12.5089 121 0.0000 0.465486 12.6665 122 0.0000 0.468141 12.7388 123 0.0000 0.485913 13.2224 124 0.0000 0.488137 13.2829 125 0.0000 0.490816 13.3558 126 0.0000 0.500308 13.6141 127 0.0000 0.508919 13.8484 128 0.0000 0.511814 13.9272 129 0.0000 0.525347 14.2954 130 0.0000 0.526244 14.3198 131 0.0000 0.537567 14.6279 132 0.0000 0.546417 14.8688 133 0.0000 0.551070 14.9954 134 0.0000 0.558980 15.2106 135 0.0000 0.562812 15.3149 136 0.0000 0.571957 15.5638 137 0.0000 0.584050 15.8928 138 0.0000 0.585815 15.9408 139 0.0000 0.593094 16.1389 140 0.0000 0.595517 16.2048 141 0.0000 0.602296 16.3893 142 0.0000 0.606091 16.4926 143 0.0000 0.608724 16.5642 144 0.0000 0.615578 16.7507 145 0.0000 0.619289 16.8517 146 0.0000 0.635618 17.2961 147 0.0000 0.639874 17.4119 148 0.0000 0.641265 17.4497 149 0.0000 0.659657 17.9502 150 0.0000 0.674984 18.3673 151 0.0000 0.677908 18.4468 152 0.0000 0.682204 18.5637 153 0.0000 0.693054 18.8590 154 0.0000 0.708077 19.2677 155 0.0000 0.710937 19.3456 156 0.0000 0.723473 19.6867 157 0.0000 0.732373 19.9289 158 0.0000 0.735996 20.0275 159 0.0000 0.739977 20.1358 160 0.0000 0.748271 20.3615 161 0.0000 0.750891 20.4328 162 0.0000 0.753584 20.5061 163 0.0000 0.754082 20.5196 164 0.0000 0.756545 20.5866 165 0.0000 0.764506 20.8033 166 0.0000 0.765549 20.8317 167 0.0000 0.779085 21.2000 168 0.0000 0.784250 21.3405 169 0.0000 0.790266 21.5042 170 0.0000 0.795723 21.6527 171 0.0000 0.797832 21.7101 172 0.0000 0.809141 22.0179 173 0.0000 0.814917 22.1750 174 0.0000 0.820140 22.3172 175 0.0000 0.823735 22.4150 176 0.0000 0.824459 22.4347 177 0.0000 0.834040 22.6954 178 0.0000 0.841358 22.8945 179 0.0000 0.848429 23.0869 180 0.0000 0.854842 23.2614 181 0.0000 0.861693 23.4479 182 0.0000 0.870081 23.6761 183 0.0000 0.878745 23.9119 184 0.0000 0.888892 24.1880 185 0.0000 0.897878 24.4325 186 0.0000 0.901181 24.5224 187 0.0000 0.909064 24.7369 188 0.0000 0.927541 25.2397 189 0.0000 0.933535 25.4028 190 0.0000 0.935697 25.4616 191 0.0000 0.947948 25.7950 192 0.0000 0.959297 26.1038 193 0.0000 0.971885 26.4463 194 0.0000 0.975211 26.5369 195 0.0000 0.991153 26.9706 196 0.0000 1.010487 27.4968 197 0.0000 1.032552 28.0972 198 0.0000 1.043146 28.3854 199 0.0000 1.055562 28.7233 200 0.0000 1.063358 28.9355 201 0.0000 1.069832 29.1116 202 0.0000 1.078208 29.3395 203 0.0000 1.102336 29.9961 204 0.0000 1.107466 30.1357 205 0.0000 1.163934 31.6723 206 0.0000 1.180028 32.1102 207 0.0000 1.183431 32.2028 208 0.0000 1.187974 32.3264 209 0.0000 1.194162 32.4948 210 0.0000 1.199949 32.6523 211 0.0000 1.209826 32.9210 212 0.0000 1.218241 33.1500 213 0.0000 1.239996 33.7420 214 0.0000 1.272086 34.6152 215 0.0000 1.296157 35.2702 216 0.0000 1.303318 35.4651 217 0.0000 1.309884 35.6437 218 0.0000 1.324808 36.0498 219 0.0000 1.335922 36.3523 220 0.0000 1.345011 36.5996 221 0.0000 1.346532 36.6410 222 0.0000 1.348259 36.6880 223 0.0000 1.356709 36.9179 224 0.0000 1.365541 37.1582 225 0.0000 1.370795 37.3012 226 0.0000 1.377430 37.4818 227 0.0000 1.390063 37.8255 228 0.0000 1.394060 37.9343 229 0.0000 1.399844 38.0917 230 0.0000 1.402695 38.1693 231 0.0000 1.406910 38.2840 232 0.0000 1.413959 38.4758 233 0.0000 1.435335 39.0575 234 0.0000 1.440976 39.2110 235 0.0000 1.451959 39.5098 236 0.0000 1.459353 39.7110 237 0.0000 1.486248 40.4429 238 0.0000 1.488822 40.5129 239 0.0000 1.520272 41.3687 240 0.0000 1.532544 41.7027 241 0.0000 1.535610 41.7861 242 0.0000 1.554698 42.3055 243 0.0000 1.580083 42.9962 244 0.0000 1.606652 43.7192 245 0.0000 1.613480 43.9050 246 0.0000 1.628448 44.3123 247 0.0000 1.673752 45.5451 248 0.0000 1.681009 45.7426 249 0.0000 1.706464 46.4352 250 0.0000 1.722444 46.8701 251 0.0000 1.747487 47.5516 252 0.0000 1.767803 48.1044 253 0.0000 1.774785 48.2944 254 0.0000 1.782178 48.4955 255 0.0000 1.790325 48.7172 256 0.0000 1.793069 48.7919 257 0.0000 1.794176 48.8220 258 0.0000 1.801674 49.0260 259 0.0000 1.819074 49.4995 260 0.0000 1.825843 49.6837 261 0.0000 1.833686 49.8971 262 0.0000 1.836089 49.9625 263 0.0000 1.841859 50.1195 264 0.0000 1.849619 50.3307 265 0.0000 1.851486 50.3815 266 0.0000 1.856789 50.5258 267 0.0000 1.860665 50.6313 268 0.0000 1.861504 50.6541 269 0.0000 1.872016 50.9401 270 0.0000 1.882970 51.2382 271 0.0000 1.887013 51.3482 272 0.0000 1.904505 51.8242 273 0.0000 1.909837 51.9693 274 0.0000 1.914675 52.1009 275 0.0000 1.922107 52.3032 276 0.0000 1.940488 52.8034 277 0.0000 1.943031 52.8726 278 0.0000 1.959591 53.3232 279 0.0000 1.977006 53.7971 280 0.0000 1.981681 53.9243 281 0.0000 2.007298 54.6214 282 0.0000 2.012686 54.7680 283 0.0000 2.013896 54.8009 284 0.0000 2.028035 55.1856 285 0.0000 2.030197 55.2445 286 0.0000 2.040070 55.5131 287 0.0000 2.045003 55.6474 288 0.0000 2.057584 55.9897 289 0.0000 2.059686 56.0469 290 0.0000 2.076908 56.5155 291 0.0000 2.080093 56.6022 292 0.0000 2.086561 56.7782 293 0.0000 2.094101 56.9834 294 0.0000 2.100676 57.1623 295 0.0000 2.121454 57.7277 296 0.0000 2.128454 57.9182 297 0.0000 2.130309 57.9686 298 0.0000 2.140810 58.2544 299 0.0000 2.153065 58.5879 300 0.0000 2.162708 58.8503 301 0.0000 2.173260 59.1374 302 0.0000 2.191928 59.6454 303 0.0000 2.201328 59.9012 304 0.0000 2.218951 60.3807 305 0.0000 2.230179 60.6862 306 0.0000 2.238372 60.9092 307 0.0000 2.246689 61.1355 308 0.0000 2.259452 61.4828 309 0.0000 2.270083 61.7721 310 0.0000 2.276428 61.9448 311 0.0000 2.290576 62.3297 312 0.0000 2.304412 62.7062 313 0.0000 2.328525 63.3624 314 0.0000 2.332726 63.4767 315 0.0000 2.354218 64.0615 316 0.0000 2.360011 64.2192 317 0.0000 2.369050 64.4651 318 0.0000 2.380561 64.7783 319 0.0000 2.396920 65.2235 320 0.0000 2.407947 65.5236 321 0.0000 2.418764 65.8179 322 0.0000 2.422127 65.9094 323 0.0000 2.429710 66.1158 324 0.0000 2.447675 66.6046 325 0.0000 2.459292 66.9207 326 0.0000 2.464762 67.0696 327 0.0000 2.497195 67.9521 328 0.0000 2.501009 68.0559 329 0.0000 2.502242 68.0895 330 0.0000 2.536077 69.0102 331 0.0000 2.565316 69.8058 332 0.0000 2.577142 70.1276 333 0.0000 2.589849 70.4734 334 0.0000 2.598086 70.6975 335 0.0000 2.606895 70.9372 336 0.0000 2.667336 72.5819 337 0.0000 2.670874 72.6782 338 0.0000 2.671522 72.6958 339 0.0000 2.715618 73.8957 340 0.0000 2.724914 74.1487 341 0.0000 2.727227 74.2116 342 0.0000 2.750303 74.8396 343 0.0000 2.752552 74.9007 344 0.0000 2.779044 75.6216 345 0.0000 2.783173 75.7340 346 0.0000 2.791355 75.9566 347 0.0000 2.818795 76.7033 348 0.0000 2.824198 76.8503 349 0.0000 2.828259 76.9608 350 0.0000 2.839336 77.2623 351 0.0000 2.851644 77.5972 352 0.0000 2.915330 79.3302 353 0.0000 2.941163 80.0331 354 0.0000 2.958656 80.5091 355 0.0000 2.966788 80.7304 356 0.0000 2.969917 80.8155 357 0.0000 3.006428 81.8091 358 0.0000 3.040190 82.7278 359 0.0000 3.057797 83.2069 360 0.0000 3.084534 83.9344 361 0.0000 3.091960 84.1365 362 0.0000 3.097527 84.2880 363 0.0000 3.102828 84.4322 364 0.0000 3.109080 84.6024 365 0.0000 3.125219 85.0415 366 0.0000 3.133176 85.2580 367 0.0000 3.135198 85.3131 368 0.0000 3.144215 85.5584 369 0.0000 3.147286 85.6420 370 0.0000 3.174188 86.3741 371 0.0000 3.207953 87.2928 372 0.0000 3.223519 87.7164 373 0.0000 3.230066 87.8946 374 0.0000 3.289576 89.5139 375 0.0000 3.315569 90.2212 376 0.0000 3.323523 90.4377 377 0.0000 3.332240 90.6749 378 0.0000 3.336523 90.7914 379 0.0000 3.376234 91.8720 380 0.0000 3.448612 93.8415 381 0.0000 3.497567 95.1736 382 0.0000 3.509177 95.4896 383 0.0000 3.552412 96.6661 384 0.0000 3.576593 97.3241 385 0.0000 3.579258 97.3966 386 0.0000 3.595907 97.8496 387 0.0000 3.637663 98.9858 388 0.0000 3.678921 100.1085 389 0.0000 3.717623 101.1617 390 0.0000 3.720172 101.2310 391 0.0000 3.726046 101.3909 392 0.0000 3.892788 105.9282 393 0.0000 3.894683 105.9797 394 0.0000 3.903822 106.2284 395 0.0000 3.940215 107.2187 396 0.0000 4.253952 115.7559 397 0.0000 4.256429 115.8233 398 0.0000 22.285117 606.4089 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -24.401813 -664.0071 1 1.0000 -24.392650 -663.7578 2 1.0000 -24.391930 -663.7381 3 1.0000 -10.173126 -276.8248 4 1.0000 -9.942263 -270.5427 5 1.0000 -9.942045 -270.5368 6 1.0000 -9.939024 -270.4546 7 1.0000 -9.938326 -270.4356 8 1.0000 -9.926888 -270.1244 9 1.0000 -9.925536 -270.0876 10 1.0000 -9.918946 -269.9083 11 1.0000 -9.918716 -269.9020 12 1.0000 -9.917911 -269.8801 13 1.0000 -9.917900 -269.8798 14 1.0000 -9.914035 -269.7746 15 1.0000 -9.913927 -269.7717 16 1.0000 -9.912679 -269.7377 17 1.0000 -9.912514 -269.7332 18 1.0000 -9.910548 -269.6797 19 1.0000 -9.910415 -269.6761 20 1.0000 -9.904106 -269.5044 21 1.0000 -9.903928 -269.4996 22 1.0000 -9.882361 -268.9127 23 1.0000 -1.154016 -31.4024 24 1.0000 -1.063057 -28.9273 25 1.0000 -1.054417 -28.6921 26 1.0000 -0.719474 -19.5779 27 1.0000 -0.707997 -19.2656 28 1.0000 -0.671955 -18.2848 29 1.0000 -0.645711 -17.5707 30 1.0000 -0.623760 -16.9734 31 1.0000 -0.599918 -16.3246 32 1.0000 -0.593639 -16.1537 33 1.0000 -0.573881 -15.6161 34 1.0000 -0.560408 -15.2495 35 1.0000 -0.543002 -14.7758 36 1.0000 -0.517701 -14.0874 37 1.0000 -0.484156 -13.1746 38 1.0000 -0.479037 -13.0353 39 1.0000 -0.462662 -12.5897 40 1.0000 -0.460769 -12.5381 41 1.0000 -0.450599 -12.2614 42 1.0000 -0.425298 -11.5730 43 1.0000 -0.424047 -11.5389 44 1.0000 -0.411955 -11.2099 45 1.0000 -0.409422 -11.1409 46 1.0000 -0.368412 -10.0250 47 1.0000 -0.345643 -9.4054 48 1.0000 -0.340102 -9.2547 49 1.0000 -0.338399 -9.2083 50 1.0000 -0.338113 -9.2005 51 1.0000 -0.322145 -8.7660 52 1.0000 -0.311958 -8.4888 53 1.0000 -0.310488 -8.4488 54 1.0000 -0.298442 -8.1210 55 1.0000 -0.297557 -8.0969 56 1.0000 -0.289397 -7.8749 57 1.0000 -0.287336 -7.8188 58 1.0000 -0.282013 -7.6740 59 1.0000 -0.276327 -7.5192 60 1.0000 -0.270790 -7.3686 61 1.0000 -0.268018 -7.2931 62 1.0000 -0.259983 -7.0745 63 1.0000 -0.254146 -6.9157 64 1.0000 -0.249696 -6.7946 65 1.0000 -0.236738 -6.4420 66 1.0000 -0.233032 -6.3411 67 1.0000 -0.214245 -5.8299 68 1.0000 -0.208983 -5.6867 69 1.0000 -0.205203 -5.5838 70 1.0000 -0.199802 -5.4369 71 1.0000 -0.178285 -4.8514 72 1.0000 -0.175563 -4.7773 73 1.0000 -0.163512 -4.4494 74 1.0000 -0.141403 -3.8478 75 1.0000 -0.134454 -3.6587 76 1.0000 -0.121497 -3.3061 77 1.0000 -0.111079 -3.0226 78 1.0000 -0.071782 -1.9533 79 1.0000 -0.022809 -0.6207 80 0.0000 0.080019 2.1774 81 0.0000 0.087551 2.3824 82 0.0000 0.093386 2.5412 83 0.0000 0.120189 3.2705 84 0.0000 0.151851 4.1321 85 0.0000 0.164020 4.4632 86 0.0000 0.168273 4.5789 87 0.0000 0.171052 4.6546 88 0.0000 0.173032 4.7084 89 0.0000 0.193145 5.2557 90 0.0000 0.194412 5.2902 91 0.0000 0.213335 5.8051 92 0.0000 0.220536 6.0011 93 0.0000 0.226859 6.1731 94 0.0000 0.228349 6.2137 95 0.0000 0.236755 6.4424 96 0.0000 0.255036 6.9399 97 0.0000 0.262288 7.1372 98 0.0000 0.269639 7.3373 99 0.0000 0.277897 7.5620 100 0.0000 0.284400 7.7389 101 0.0000 0.303844 8.2680 102 0.0000 0.305569 8.3150 103 0.0000 0.313122 8.5205 104 0.0000 0.319531 8.6949 105 0.0000 0.333864 9.0849 106 0.0000 0.355098 9.6627 107 0.0000 0.355694 9.6789 108 0.0000 0.357360 9.7243 109 0.0000 0.359655 9.7867 110 0.0000 0.365967 9.9585 111 0.0000 0.375980 10.2309 112 0.0000 0.386360 10.5134 113 0.0000 0.397472 10.8158 114 0.0000 0.399490 10.8707 115 0.0000 0.409603 11.1459 116 0.0000 0.416534 11.3345 117 0.0000 0.422577 11.4989 118 0.0000 0.426389 11.6026 119 0.0000 0.457244 12.4422 120 0.0000 0.459694 12.5089 121 0.0000 0.465486 12.6665 122 0.0000 0.468141 12.7388 123 0.0000 0.485913 13.2224 124 0.0000 0.488137 13.2829 125 0.0000 0.490816 13.3558 126 0.0000 0.500308 13.6141 127 0.0000 0.508919 13.8484 128 0.0000 0.511814 13.9272 129 0.0000 0.525347 14.2954 130 0.0000 0.526244 14.3198 131 0.0000 0.537567 14.6279 132 0.0000 0.546417 14.8688 133 0.0000 0.551070 14.9954 134 0.0000 0.558980 15.2106 135 0.0000 0.562812 15.3149 136 0.0000 0.571957 15.5638 137 0.0000 0.584050 15.8928 138 0.0000 0.585815 15.9408 139 0.0000 0.593094 16.1389 140 0.0000 0.595517 16.2048 141 0.0000 0.602296 16.3893 142 0.0000 0.606091 16.4926 143 0.0000 0.608724 16.5642 144 0.0000 0.615578 16.7507 145 0.0000 0.619289 16.8517 146 0.0000 0.635618 17.2961 147 0.0000 0.639874 17.4119 148 0.0000 0.641265 17.4497 149 0.0000 0.659657 17.9502 150 0.0000 0.674984 18.3673 151 0.0000 0.677908 18.4468 152 0.0000 0.682204 18.5637 153 0.0000 0.693054 18.8590 154 0.0000 0.708077 19.2677 155 0.0000 0.710937 19.3456 156 0.0000 0.723473 19.6867 157 0.0000 0.732373 19.9289 158 0.0000 0.735996 20.0275 159 0.0000 0.739977 20.1358 160 0.0000 0.748271 20.3615 161 0.0000 0.750891 20.4328 162 0.0000 0.753584 20.5061 163 0.0000 0.754082 20.5196 164 0.0000 0.756545 20.5866 165 0.0000 0.764506 20.8033 166 0.0000 0.765549 20.8317 167 0.0000 0.779085 21.2000 168 0.0000 0.784250 21.3405 169 0.0000 0.790266 21.5042 170 0.0000 0.795723 21.6527 171 0.0000 0.797832 21.7101 172 0.0000 0.809141 22.0179 173 0.0000 0.814917 22.1750 174 0.0000 0.820140 22.3172 175 0.0000 0.823735 22.4150 176 0.0000 0.824459 22.4347 177 0.0000 0.834040 22.6954 178 0.0000 0.841358 22.8945 179 0.0000 0.848429 23.0869 180 0.0000 0.854842 23.2614 181 0.0000 0.861693 23.4479 182 0.0000 0.870081 23.6761 183 0.0000 0.878745 23.9119 184 0.0000 0.888892 24.1880 185 0.0000 0.897878 24.4325 186 0.0000 0.901181 24.5224 187 0.0000 0.909064 24.7369 188 0.0000 0.927541 25.2397 189 0.0000 0.933535 25.4028 190 0.0000 0.935697 25.4616 191 0.0000 0.947948 25.7950 192 0.0000 0.959297 26.1038 193 0.0000 0.971885 26.4463 194 0.0000 0.975211 26.5369 195 0.0000 0.991153 26.9706 196 0.0000 1.010487 27.4968 197 0.0000 1.032552 28.0972 198 0.0000 1.043146 28.3854 199 0.0000 1.055562 28.7233 200 0.0000 1.063358 28.9355 201 0.0000 1.069832 29.1116 202 0.0000 1.078208 29.3395 203 0.0000 1.102336 29.9961 204 0.0000 1.107466 30.1357 205 0.0000 1.163934 31.6723 206 0.0000 1.180028 32.1102 207 0.0000 1.183431 32.2028 208 0.0000 1.187974 32.3264 209 0.0000 1.194162 32.4948 210 0.0000 1.199949 32.6523 211 0.0000 1.209826 32.9210 212 0.0000 1.218241 33.1500 213 0.0000 1.239996 33.7420 214 0.0000 1.272086 34.6152 215 0.0000 1.296157 35.2702 216 0.0000 1.303318 35.4651 217 0.0000 1.309884 35.6437 218 0.0000 1.324808 36.0498 219 0.0000 1.335922 36.3523 220 0.0000 1.345011 36.5996 221 0.0000 1.346532 36.6410 222 0.0000 1.348259 36.6880 223 0.0000 1.356709 36.9179 224 0.0000 1.365541 37.1582 225 0.0000 1.370795 37.3012 226 0.0000 1.377430 37.4818 227 0.0000 1.390063 37.8255 228 0.0000 1.394060 37.9343 229 0.0000 1.399844 38.0917 230 0.0000 1.402695 38.1693 231 0.0000 1.406910 38.2840 232 0.0000 1.413959 38.4758 233 0.0000 1.435335 39.0575 234 0.0000 1.440976 39.2110 235 0.0000 1.451959 39.5098 236 0.0000 1.459353 39.7110 237 0.0000 1.486248 40.4429 238 0.0000 1.488822 40.5129 239 0.0000 1.520272 41.3687 240 0.0000 1.532544 41.7027 241 0.0000 1.535610 41.7861 242 0.0000 1.554698 42.3055 243 0.0000 1.580083 42.9962 244 0.0000 1.606652 43.7192 245 0.0000 1.613480 43.9050 246 0.0000 1.628448 44.3123 247 0.0000 1.673752 45.5451 248 0.0000 1.681009 45.7426 249 0.0000 1.706464 46.4352 250 0.0000 1.722444 46.8701 251 0.0000 1.747487 47.5516 252 0.0000 1.767803 48.1044 253 0.0000 1.774785 48.2944 254 0.0000 1.782178 48.4955 255 0.0000 1.790325 48.7172 256 0.0000 1.793069 48.7919 257 0.0000 1.794176 48.8220 258 0.0000 1.801674 49.0260 259 0.0000 1.819074 49.4995 260 0.0000 1.825843 49.6837 261 0.0000 1.833686 49.8971 262 0.0000 1.836089 49.9625 263 0.0000 1.841859 50.1195 264 0.0000 1.849619 50.3307 265 0.0000 1.851486 50.3815 266 0.0000 1.856789 50.5258 267 0.0000 1.860665 50.6313 268 0.0000 1.861504 50.6541 269 0.0000 1.872016 50.9401 270 0.0000 1.882970 51.2382 271 0.0000 1.887013 51.3482 272 0.0000 1.904505 51.8242 273 0.0000 1.909837 51.9693 274 0.0000 1.914675 52.1009 275 0.0000 1.922107 52.3032 276 0.0000 1.940488 52.8034 277 0.0000 1.943031 52.8726 278 0.0000 1.959591 53.3232 279 0.0000 1.977006 53.7971 280 0.0000 1.981681 53.9243 281 0.0000 2.007298 54.6214 282 0.0000 2.012686 54.7680 283 0.0000 2.013896 54.8009 284 0.0000 2.028035 55.1856 285 0.0000 2.030197 55.2445 286 0.0000 2.040070 55.5131 287 0.0000 2.045003 55.6474 288 0.0000 2.057584 55.9897 289 0.0000 2.059686 56.0469 290 0.0000 2.076908 56.5155 291 0.0000 2.080093 56.6022 292 0.0000 2.086561 56.7782 293 0.0000 2.094101 56.9834 294 0.0000 2.100676 57.1623 295 0.0000 2.121454 57.7277 296 0.0000 2.128454 57.9182 297 0.0000 2.130309 57.9686 298 0.0000 2.140810 58.2544 299 0.0000 2.153065 58.5879 300 0.0000 2.162708 58.8503 301 0.0000 2.173260 59.1374 302 0.0000 2.191928 59.6454 303 0.0000 2.201328 59.9012 304 0.0000 2.218951 60.3807 305 0.0000 2.230179 60.6862 306 0.0000 2.238372 60.9092 307 0.0000 2.246689 61.1355 308 0.0000 2.259452 61.4828 309 0.0000 2.270083 61.7721 310 0.0000 2.276428 61.9448 311 0.0000 2.290576 62.3297 312 0.0000 2.304412 62.7062 313 0.0000 2.328525 63.3624 314 0.0000 2.332726 63.4767 315 0.0000 2.354218 64.0615 316 0.0000 2.360011 64.2192 317 0.0000 2.369050 64.4651 318 0.0000 2.380561 64.7783 319 0.0000 2.396920 65.2235 320 0.0000 2.407947 65.5236 321 0.0000 2.418764 65.8179 322 0.0000 2.422127 65.9094 323 0.0000 2.429710 66.1158 324 0.0000 2.447675 66.6046 325 0.0000 2.459292 66.9207 326 0.0000 2.464762 67.0696 327 0.0000 2.497195 67.9521 328 0.0000 2.501009 68.0559 329 0.0000 2.502242 68.0895 330 0.0000 2.536077 69.0102 331 0.0000 2.565316 69.8058 332 0.0000 2.577142 70.1276 333 0.0000 2.589849 70.4734 334 0.0000 2.598086 70.6975 335 0.0000 2.606895 70.9372 336 0.0000 2.667336 72.5819 337 0.0000 2.670874 72.6782 338 0.0000 2.671522 72.6958 339 0.0000 2.715618 73.8957 340 0.0000 2.724914 74.1487 341 0.0000 2.727227 74.2116 342 0.0000 2.750303 74.8396 343 0.0000 2.752552 74.9007 344 0.0000 2.779044 75.6216 345 0.0000 2.783173 75.7340 346 0.0000 2.791355 75.9566 347 0.0000 2.818795 76.7033 348 0.0000 2.824198 76.8503 349 0.0000 2.828259 76.9608 350 0.0000 2.839336 77.2623 351 0.0000 2.851644 77.5972 352 0.0000 2.915330 79.3302 353 0.0000 2.941163 80.0331 354 0.0000 2.958656 80.5091 355 0.0000 2.966788 80.7304 356 0.0000 2.969917 80.8155 357 0.0000 3.006428 81.8091 358 0.0000 3.040190 82.7278 359 0.0000 3.057797 83.2069 360 0.0000 3.084534 83.9344 361 0.0000 3.091960 84.1365 362 0.0000 3.097527 84.2880 363 0.0000 3.102828 84.4322 364 0.0000 3.109080 84.6024 365 0.0000 3.125219 85.0415 366 0.0000 3.133176 85.2580 367 0.0000 3.135198 85.3131 368 0.0000 3.144215 85.5584 369 0.0000 3.147286 85.6420 370 0.0000 3.174188 86.3741 371 0.0000 3.207953 87.2928 372 0.0000 3.223519 87.7164 373 0.0000 3.230066 87.8946 374 0.0000 3.289576 89.5139 375 0.0000 3.315569 90.2212 376 0.0000 3.323523 90.4377 377 0.0000 3.332240 90.6749 378 0.0000 3.336523 90.7914 379 0.0000 3.376234 91.8720 380 0.0000 3.448612 93.8415 381 0.0000 3.497567 95.1736 382 0.0000 3.509177 95.4896 383 0.0000 3.552412 96.6661 384 0.0000 3.576593 97.3241 385 0.0000 3.579258 97.3966 386 0.0000 3.595907 97.8496 387 0.0000 3.637663 98.9858 388 0.0000 3.678921 100.1085 389 0.0000 3.717623 101.1617 390 0.0000 3.720172 101.2310 391 0.0000 3.726046 101.3909 392 0.0000 3.892788 105.9282 393 0.0000 3.894683 105.9797 394 0.0000 3.903822 106.2284 395 0.0000 3.940215 107.2187 396 0.0000 4.253952 115.7559 397 0.0000 4.256429 115.8233 398 0.0000 22.285117 606.4089 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.115991 0.000000 1 C : 0.026986 0.000000 2 C : -0.240012 0.000000 3 C : 0.118920 0.000000 4 C : 0.024397 0.000000 5 C : -0.081286 0.000000 6 C : -0.014660 0.000000 7 C : -0.020436 0.000000 8 C : -0.077661 0.000000 9 C : -0.084069 0.000000 10 C : -0.021085 0.000000 11 C : -0.014280 0.000000 12 C : -0.071920 0.000000 13 C : 0.159240 0.000000 14 C : -0.044452 0.000000 15 C : -0.005848 0.000000 16 C : -0.148765 0.000000 17 C : -0.008545 0.000000 18 C : -0.050894 0.000000 19 H : -0.020353 0.000000 20 H : -0.032288 0.000000 21 H : -0.034595 0.000000 22 H : -0.019396 0.000000 23 H : -0.047505 0.000000 24 H : -0.046819 0.000000 25 H : -0.054158 0.000000 26 H : -0.058670 0.000000 27 H : -0.054973 0.000000 28 H : -0.051077 0.000000 29 H : -0.052050 0.000000 30 H : -0.047058 0.000000 31 C : 0.517655 0.000000 32 F : -0.177238 0.000000 33 F : -0.191333 0.000000 34 F : -0.191763 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 : 3.026363 s : 3.026363 pz : 0.965445 p : 2.812008 px : 0.855969 py : 0.990593 dz2 : 0.003215 d : 0.045638 dxz : 0.008508 dyz : 0.006270 dx2y2 : 0.013958 dxy : 0.013687 1 C s : 3.100684 s : 3.100684 pz : 1.032180 p : 2.830139 px : 0.866602 py : 0.931357 dz2 : 0.003152 d : 0.042191 dxz : 0.007421 dyz : 0.005947 dx2y2 : 0.014011 dxy : 0.011660 2 C s : 3.207949 s : 3.207949 pz : 1.161145 p : 2.923609 px : 0.902664 py : 0.859801 dz2 : 0.009811 d : 0.100390 dxz : 0.017024 dyz : 0.021943 dx2y2 : 0.028373 dxy : 0.023240 f0 : 0.002387 f : 0.008064 f+1 : 0.000566 f-1 : 0.000763 f+2 : 0.000456 f-2 : 0.000888 f+3 : 0.001986 f-3 : 0.001019 3 C s : 3.028113 s : 3.028113 pz : 0.964906 p : 2.807335 px : 0.838344 py : 1.004086 dz2 : 0.003182 d : 0.045631 dxz : 0.008079 dyz : 0.006747 dx2y2 : 0.013041 dxy : 0.014582 4 C s : 3.098516 s : 3.098516 pz : 1.032713 p : 2.834876 px : 0.889662 py : 0.912501 dz2 : 0.003145 d : 0.042211 dxz : 0.007230 dyz : 0.006126 dx2y2 : 0.013468 dxy : 0.012242 5 C s : 3.260345 s : 3.260345 pz : 1.038132 p : 2.787096 px : 0.993972 py : 0.754992 dz2 : 0.002554 d : 0.033845 dxz : 0.006674 dyz : 0.002739 dx2y2 : 0.011514 dxy : 0.010365 6 C s : 3.148548 s : 3.148548 pz : 1.039896 p : 2.831405 px : 0.837695 py : 0.953813 dz2 : 0.002400 d : 0.034707 dxz : 0.002478 dyz : 0.007798 dx2y2 : 0.011999 dxy : 0.010032 7 C s : 3.147265 s : 3.147265 pz : 1.074815 p : 2.839453 px : 0.890554 py : 0.874084 dz2 : 0.002476 d : 0.033718 dxz : 0.004693 dyz : 0.004633 dx2y2 : 0.009528 dxy : 0.012388 8 C s : 3.252324 s : 3.252324 pz : 1.017813 p : 2.790447 px : 0.944796 py : 0.827839 dz2 : 0.002573 d : 0.034890 dxz : 0.007906 dyz : 0.002495 dx2y2 : 0.011513 dxy : 0.010404 9 C s : 3.259171 s : 3.259171 pz : 1.034445 p : 2.791045 px : 0.989983 py : 0.766617 dz2 : 0.002512 d : 0.033853 dxz : 0.006236 dyz : 0.003245 dx2y2 : 0.010807 dxy : 0.011053 10 C s : 3.148901 s : 3.148901 pz : 1.039964 p : 2.837459 px : 0.830326 py : 0.967169 dz2 : 0.002382 d : 0.034725 dxz : 0.002225 dyz : 0.008077 dx2y2 : 0.012499 dxy : 0.009541 11 C s : 3.147473 s : 3.147473 pz : 1.074942 p : 2.833092 px : 0.907297 py : 0.850853 dz2 : 0.002535 d : 0.033715 dxz : 0.005265 dyz : 0.004024 dx2y2 : 0.009602 dxy : 0.012289 12 C s : 3.250998 s : 3.250998 pz : 1.016259 p : 2.786039 px : 0.914047 py : 0.855733 dz2 : 0.002541 d : 0.034883 dxz : 0.007481 dyz : 0.002946 dx2y2 : 0.010807 dxy : 0.011108 13 C s : 2.970302 s : 2.970302 pz : 0.902368 p : 2.824246 px : 0.869551 py : 1.052327 dz2 : 0.004649 d : 0.046212 dxz : 0.005109 dyz : 0.011942 dx2y2 : 0.012552 dxy : 0.011960 14 C s : 3.237468 s : 3.237468 pz : 0.968652 p : 2.774079 px : 0.921744 py : 0.883682 dz2 : 0.003143 d : 0.032904 dxz : 0.003648 dyz : 0.007110 dx2y2 : 0.009052 dxy : 0.009952 15 C s : 3.213776 s : 3.213776 pz : 0.968771 p : 2.757042 px : 0.881663 py : 0.906608 dz2 : 0.003282 d : 0.035030 dxz : 0.004156 dyz : 0.007924 dx2y2 : 0.008396 dxy : 0.011273 16 C s : 3.040596 s : 3.040596 pz : 1.094740 p : 3.070164 px : 1.040930 py : 0.934494 dz2 : 0.005714 d : 0.038005 dxz : 0.006103 dyz : 0.004473 dx2y2 : 0.013625 dxy : 0.008090 17 C s : 3.214191 s : 3.214191 pz : 0.972149 p : 2.759057 px : 0.873367 py : 0.913541 dz2 : 0.003566 d : 0.035296 dxz : 0.003760 dyz : 0.008281 dx2y2 : 0.008318 dxy : 0.011373 18 C s : 3.240578 s : 3.240578 pz : 0.968998 p : 2.777542 px : 0.938057 py : 0.870487 dz2 : 0.003026 d : 0.032775 dxz : 0.003890 dyz : 0.006834 dx2y2 : 0.008766 dxy : 0.010258 19 H s : 0.996130 s : 0.996130 pz : 0.007028 p : 0.024223 px : 0.011054 py : 0.006140 20 H s : 1.008574 s : 1.008574 pz : 0.006934 p : 0.023714 px : 0.010122 py : 0.006658 21 H s : 1.010639 s : 1.010639 pz : 0.006536 p : 0.023956 px : 0.011010 py : 0.006410 22 H s : 0.995179 s : 0.995179 pz : 0.007282 p : 0.024217 px : 0.009994 py : 0.006941 23 H s : 1.023293 s : 1.023293 pz : 0.005741 p : 0.024212 px : 0.005306 py : 0.013166 24 H s : 1.023362 s : 1.023362 pz : 0.005751 p : 0.023457 px : 0.013900 py : 0.003805 25 H s : 1.030348 s : 1.030348 pz : 0.006042 p : 0.023810 px : 0.007722 py : 0.010046 26 H s : 1.035236 s : 1.035236 pz : 0.005381 p : 0.023434 px : 0.005157 py : 0.012896 27 H s : 1.031608 s : 1.031608 pz : 0.005354 p : 0.023365 px : 0.004377 py : 0.013633 28 H s : 1.027539 s : 1.027539 pz : 0.005731 p : 0.023538 px : 0.013495 py : 0.004312 29 H s : 1.028296 s : 1.028296 pz : 0.006084 p : 0.023755 px : 0.008914 py : 0.008757 30 H s : 1.022846 s : 1.022846 pz : 0.005686 p : 0.024213 px : 0.004516 py : 0.014011 31 C s : 2.928451 s : 2.928451 pz : 0.714573 p : 2.373268 px : 0.704386 py : 0.954308 dz2 : 0.039794 d : 0.180626 dxz : 0.040920 dyz : 0.033223 dx2y2 : 0.034161 dxy : 0.032529 32 F s : 3.891853 s : 3.891853 pz : 1.839292 p : 5.277424 px : 1.592527 py : 1.845606 dz2 : 0.001017 d : 0.007961 dxz : 0.002105 dyz : 0.000632 dx2y2 : 0.002070 dxy : 0.002137 33 F s : 3.898764 s : 3.898764 pz : 1.787805 p : 5.284871 px : 1.665454 py : 1.831612 dz2 : 0.001047 d : 0.007698 dxz : 0.002270 dyz : 0.001033 dx2y2 : 0.001502 dxy : 0.001846 34 F s : 3.899009 s : 3.899009 pz : 1.538337 p : 5.285033 px : 1.890523 py : 1.856173 dz2 : 0.003348 d : 0.007722 dxz : 0.001461 dyz : 0.002340 dx2y2 : 0.000333 dxy : 0.000241 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 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 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 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 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 16 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 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 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 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 28 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 30 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 31 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 32 F 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 33 F 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 34 F 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 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.232331 0.000000 1 C : -0.014893 0.000000 2 C : -1.064339 0.000000 3 C : 0.232705 0.000000 4 C : -0.015121 0.000000 5 C : -0.044178 0.000000 6 C : -0.066685 0.000000 7 C : -0.095169 0.000000 8 C : -0.043758 0.000000 9 C : -0.043861 0.000000 10 C : -0.067978 0.000000 11 C : -0.094198 0.000000 12 C : -0.043255 0.000000 13 C : 0.247546 0.000000 14 C : -0.019043 0.000000 15 C : -0.027137 0.000000 16 C : -0.147188 0.000000 17 C : -0.031670 0.000000 18 C : -0.024246 0.000000 19 H : 0.031866 0.000000 20 H : 0.022667 0.000000 21 H : 0.021444 0.000000 22 H : 0.031633 0.000000 23 H : 0.018483 0.000000 24 H : 0.011946 0.000000 25 H : 0.009141 0.000000 26 H : 0.013365 0.000000 27 H : 0.013882 0.000000 28 H : 0.011097 0.000000 29 H : 0.009621 0.000000 30 H : 0.018438 0.000000 31 C : 0.145290 0.000000 32 F : -0.065119 0.000000 33 F : -0.082525 0.000000 34 F : -0.081089 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.747016 s : 2.747016 pz : 0.912212 p : 2.904829 px : 1.000356 py : 0.992261 dz2 : 0.007230 d : 0.115825 dxz : 0.018130 dyz : 0.013191 dx2y2 : 0.044986 dxy : 0.032287 1 C s : 2.828778 s : 2.828778 pz : 1.013673 p : 3.076200 px : 1.032453 py : 1.030074 dz2 : 0.007650 d : 0.109915 dxz : 0.015140 dyz : 0.011640 dx2y2 : 0.041514 dxy : 0.033970 2 C s : 2.961498 s : 2.961498 pz : 1.206535 p : 3.505876 px : 1.153768 py : 1.145574 dz2 : 0.042685 d : 0.527085 dxz : 0.069592 dyz : 0.074704 dx2y2 : 0.161270 dxy : 0.178834 f0 : 0.006710 f : 0.069880 f+1 : 0.005683 f-1 : 0.007446 f+2 : 0.004612 f-2 : 0.008593 f+3 : 0.023986 f-3 : 0.012851 3 C s : 2.747004 s : 2.747004 pz : 0.912216 p : 2.904370 px : 1.001953 py : 0.990202 dz2 : 0.007090 d : 0.115921 dxz : 0.017141 dyz : 0.014392 dx2y2 : 0.042692 dxy : 0.034607 4 C s : 2.828746 s : 2.828746 pz : 1.013142 p : 3.076514 px : 1.032093 py : 1.031279 dz2 : 0.007644 d : 0.109861 dxz : 0.014730 dyz : 0.011971 dx2y2 : 0.039527 dxy : 0.035989 5 C s : 2.854280 s : 2.854280 pz : 1.020397 p : 3.100523 px : 1.045096 py : 1.035030 dz2 : 0.006184 d : 0.089375 dxz : 0.014010 dyz : 0.005197 dx2y2 : 0.032455 dxy : 0.031530 6 C s : 2.860999 s : 2.860999 pz : 1.016363 p : 3.113523 px : 1.030762 py : 1.066398 dz2 : 0.005961 d : 0.092163 dxz : 0.004700 dyz : 0.016995 dx2y2 : 0.034825 dxy : 0.029682 7 C s : 2.859206 s : 2.859206 pz : 1.053562 p : 3.145824 px : 1.048057 py : 1.044204 dz2 : 0.006094 d : 0.090140 dxz : 0.009802 dyz : 0.009790 dx2y2 : 0.028909 dxy : 0.035544 8 C s : 2.858822 s : 2.858822 pz : 0.996773 p : 3.091946 px : 1.062602 py : 1.032570 dz2 : 0.006276 d : 0.092990 dxz : 0.017105 dyz : 0.004630 dx2y2 : 0.034452 dxy : 0.030528 9 C s : 2.854132 s : 2.854132 pz : 1.019444 p : 3.100389 px : 1.043429 py : 1.037516 dz2 : 0.006084 d : 0.089340 dxz : 0.013028 dyz : 0.006354 dx2y2 : 0.030872 dxy : 0.033001 10 C s : 2.861049 s : 2.861049 pz : 1.016666 p : 3.114856 px : 1.028491 py : 1.069699 dz2 : 0.005911 d : 0.092073 dxz : 0.004133 dyz : 0.017606 dx2y2 : 0.035936 dxy : 0.028486 11 C s : 2.859194 s : 2.859194 pz : 1.053424 p : 3.144739 px : 1.052847 py : 1.038468 dz2 : 0.006228 d : 0.090265 dxz : 0.011176 dyz : 0.008397 dx2y2 : 0.029038 dxy : 0.035425 12 C s : 2.858734 s : 2.858734 pz : 0.996696 p : 3.091516 px : 1.059488 py : 1.035331 dz2 : 0.006202 d : 0.093005 dxz : 0.016124 dyz : 0.005648 dx2y2 : 0.032895 dxy : 0.032136 13 C s : 2.751035 s : 2.751035 pz : 0.895393 p : 2.882914 px : 0.984190 py : 1.003331 dz2 : 0.009263 d : 0.118505 dxz : 0.013323 dyz : 0.028602 dx2y2 : 0.028341 dxy : 0.038976 14 C s : 2.852836 s : 2.852836 pz : 1.005282 p : 3.079221 px : 1.034043 py : 1.039896 dz2 : 0.007308 d : 0.086986 dxz : 0.009041 dyz : 0.016568 dx2y2 : 0.026686 dxy : 0.027383 15 C s : 2.856862 s : 2.856862 pz : 0.990913 p : 3.076123 px : 1.022195 py : 1.063015 dz2 : 0.007627 d : 0.094153 dxz : 0.010384 dyz : 0.018671 dx2y2 : 0.025256 dxy : 0.032215 16 C s : 2.855041 s : 2.855041 pz : 1.091681 p : 3.187871 px : 1.087998 py : 1.008192 dz2 : 0.013067 d : 0.104276 dxz : 0.015624 dyz : 0.011469 dx2y2 : 0.038794 dxy : 0.025322 17 C s : 2.857520 s : 2.857520 pz : 0.990930 p : 3.079737 px : 1.022800 py : 1.066008 dz2 : 0.008155 d : 0.094413 dxz : 0.009395 dyz : 0.019637 dx2y2 : 0.025196 dxy : 0.032030 18 C s : 2.852602 s : 2.852602 pz : 1.010523 p : 3.084825 px : 1.036372 py : 1.037930 dz2 : 0.007089 d : 0.086819 dxz : 0.009549 dyz : 0.015960 dx2y2 : 0.026076 dxy : 0.028145 19 H s : 0.897183 s : 0.897183 pz : 0.020590 p : 0.070951 px : 0.031942 py : 0.018419 20 H s : 0.909056 s : 0.909056 pz : 0.019735 p : 0.068277 px : 0.028829 py : 0.019713 21 H s : 0.909172 s : 0.909172 pz : 0.018946 p : 0.069384 px : 0.031625 py : 0.018814 22 H s : 0.897304 s : 0.897304 pz : 0.021447 p : 0.071063 px : 0.029135 py : 0.020480 23 H s : 0.910681 s : 0.910681 pz : 0.016864 p : 0.070836 px : 0.016552 py : 0.037421 24 H s : 0.920621 s : 0.920621 pz : 0.016531 p : 0.067433 px : 0.038641 py : 0.012262 25 H s : 0.922435 s : 0.922435 pz : 0.017446 p : 0.068424 px : 0.022171 py : 0.028807 26 H s : 0.919071 s : 0.919071 pz : 0.015293 p : 0.067564 px : 0.016034 py : 0.036237 27 H s : 0.918542 s : 0.918542 pz : 0.015242 p : 0.067576 px : 0.013967 py : 0.038367 28 H s : 0.921542 s : 0.921542 pz : 0.016451 p : 0.067361 px : 0.037326 py : 0.013584 29 H s : 0.921910 s : 0.921910 pz : 0.017572 p : 0.068468 px : 0.025451 py : 0.025446 30 H s : 0.910794 s : 0.910794 pz : 0.016691 p : 0.070768 px : 0.014337 py : 0.039740 31 C s : 2.853413 s : 2.853413 pz : 0.804341 p : 2.617197 px : 0.792598 py : 1.020257 dz2 : 0.088179 d : 0.384101 dxz : 0.087001 dyz : 0.064388 dx2y2 : 0.080593 dxy : 0.063940 32 F s : 3.728071 s : 3.728071 pz : 1.844241 p : 5.324198 px : 1.632854 py : 1.847103 dz2 : 0.001503 d : 0.012850 dxz : 0.003464 dyz : 0.000960 dx2y2 : 0.003305 dxy : 0.003619 33 F s : 3.738427 s : 3.738427 pz : 1.801483 p : 5.331652 px : 1.694818 py : 1.835350 dz2 : 0.001376 d : 0.012445 dxz : 0.003994 dyz : 0.001671 dx2y2 : 0.002179 dxy : 0.003225 34 F s : 3.737605 s : 3.737605 pz : 1.583459 p : 5.331010 px : 1.890782 py : 1.856769 dz2 : 0.005869 d : 0.012474 dxz : 0.001863 dyz : 0.003960 dx2y2 : 0.000485 dxy : 0.000298 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 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 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 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 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 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 16 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 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 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 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 28 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 30 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 31 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 32 F 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 33 F 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 34 F 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 ***************************** * 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 5.8840 6.0000 0.1160 3.7740 3.7740 -0.0000 1 C 5.9730 6.0000 0.0270 3.7975 3.7975 -0.0000 2 C 6.2400 6.0000 -0.2400 4.1472 4.1472 0.0000 3 C 5.8811 6.0000 0.1189 3.7765 3.7765 0.0000 4 C 5.9756 6.0000 0.0244 3.7956 3.7956 -0.0000 5 C 6.0813 6.0000 -0.0813 3.7956 3.7956 -0.0000 6 C 6.0147 6.0000 -0.0147 3.8097 3.8097 -0.0000 7 C 6.0204 6.0000 -0.0204 3.7799 3.7799 -0.0000 8 C 6.0777 6.0000 -0.0777 3.7948 3.7948 -0.0000 9 C 6.0841 6.0000 -0.0841 3.8036 3.8036 -0.0000 10 C 6.0211 6.0000 -0.0211 3.8093 3.8093 0.0000 11 C 6.0143 6.0000 -0.0143 3.7748 3.7748 0.0000 12 C 6.0719 6.0000 -0.0719 3.7937 3.7937 -0.0000 13 C 5.8408 6.0000 0.1592 3.8125 3.8125 0.0000 14 C 6.0445 6.0000 -0.0445 3.8083 3.8083 -0.0000 15 C 6.0058 6.0000 -0.0058 3.8842 3.8842 -0.0000 16 C 6.1488 6.0000 -0.1488 3.7207 3.7207 -0.0000 17 C 6.0085 6.0000 -0.0085 3.8726 3.8726 -0.0000 18 C 6.0509 6.0000 -0.0509 3.8088 3.8088 -0.0000 19 H 1.0204 1.0000 -0.0204 0.9946 0.9946 -0.0000 20 H 1.0323 1.0000 -0.0323 0.9889 0.9889 0.0000 21 H 1.0346 1.0000 -0.0346 0.9962 0.9962 -0.0000 22 H 1.0194 1.0000 -0.0194 0.9945 0.9945 -0.0000 23 H 1.0475 1.0000 -0.0475 0.9903 0.9903 0.0000 24 H 1.0468 1.0000 -0.0468 0.9723 0.9723 0.0000 25 H 1.0542 1.0000 -0.0542 0.9728 0.9728 0.0000 26 H 1.0587 1.0000 -0.0587 0.9772 0.9772 0.0000 27 H 1.0550 1.0000 -0.0550 0.9773 0.9773 0.0000 28 H 1.0511 1.0000 -0.0511 0.9724 0.9724 -0.0000 29 H 1.0521 1.0000 -0.0521 0.9728 0.9728 0.0000 30 H 1.0471 1.0000 -0.0471 0.9903 0.9903 -0.0000 31 C 5.4823 6.0000 0.5177 4.4213 4.4213 -0.0000 32 F 9.1772 9.0000 -0.1772 1.1848 1.1848 0.0000 33 F 9.1913 9.0000 -0.1913 1.1544 1.1544 -0.0000 34 F 9.1918 9.0000 -0.1918 1.1543 1.1543 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1961 B( 0-C , 2-C ) : 1.2711 B( 0-C , 5-C ) : 1.2241 B( 1-C , 4-C ) : 1.1409 B( 1-C , 8-C ) : 1.3305 B( 2-C , 3-C ) : 1.2723 B( 2-C , 13-C ) : 1.2344 B( 3-C , 4-C ) : 1.1945 B( 3-C , 9-C ) : 1.2270 B( 4-C , 12-C ) : 1.3325 B( 5-C , 6-C ) : 1.4222 B( 5-C , 30-H ) : 0.9873 B( 6-C , 7-C ) : 1.3017 B( 6-C , 28-H ) : 0.9736 B( 7-C , 8-C ) : 1.3874 B( 7-C , 29-H ) : 0.9743 B( 8-C , 27-H ) : 0.9784 B( 9-C , 10-C ) : 1.4264 B( 9-C , 23-H ) : 0.9862 B( 10-C , 11-C ) : 1.2983 B( 10-C , 24-H ) : 0.9732 B( 11-C , 12-C ) : 1.3864 B( 11-C , 25-H ) : 0.9752 B( 12-C , 26-H ) : 0.9771 B( 13-C , 14-C ) : 1.2402 B( 13-C , 18-C ) : 1.2513 B( 14-C , 15-C ) : 1.4236 B( 14-C , 19-H ) : 0.9818 B( 15-C , 16-C ) : 1.3099 B( 15-C , 20-H ) : 0.9786 B( 16-C , 17-C ) : 1.3452 B( 16-C , 31-C ) : 0.9971 B( 17-C , 18-C ) : 1.4013 B( 17-C , 21-H ) : 0.9775 B( 18-C , 22-H ) : 0.9822 B( 31-C , 32-F ) : 1.1291 B( 31-C , 33-F ) : 1.1286 B( 31-C , 34-F ) : 1.1238 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 45 sec Total time .... 45.082 sec Sum of individual times .... 43.565 sec ( 96.6%) Fock matrix formation .... 39.509 sec ( 87.6%) XC integration .... 6.268 sec ( 15.9% of F) Basis function eval. .... 0.259 sec ( 4.1% of XC) Density eval. .... 0.377 sec ( 6.0% of XC) XC-Functional eval. .... 0.028 sec ( 0.4% of XC) XC-Potential eval. .... 0.617 sec ( 9.8% of XC) Diagonalization .... 1.077 sec ( 2.4%) Density matrix formation .... 0.106 sec ( 0.2%) Population analysis .... 0.247 sec ( 0.5%) Initial guess .... 0.473 sec ( 1.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.899 sec ( 2.0%) Grid generation .... 1.255 sec ( 2.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1066.142767761995 ------------------------- -------------------- ************************************************************ * 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 ... 35 Basis set dimensions ... 399 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 : 0.000664027 0.000017445 -0.000243969 2 C : 0.000573641 0.000452864 0.000158120 3 C : -0.000141260 -0.001601357 -0.000114290 4 C : -0.000607100 0.000045901 0.000300996 5 C : -0.000540285 0.000522729 -0.000110321 6 C : -0.000355652 0.001068609 -0.000173161 7 C : -0.001155739 0.000824902 -0.000166113 8 C : -0.000294942 -0.001024985 -0.000040323 9 C : -0.000059546 -0.001879422 -0.000019771 10 C : 0.000540268 0.001022954 0.000218590 11 C : 0.001222883 0.000688418 0.000196779 12 C : 0.000164047 -0.001047985 -0.000020089 13 C : -0.000133838 -0.001875766 -0.000076101 14 C : 0.000282009 0.004363308 0.000147927 15 C : 0.000452481 -0.002165031 0.000083964 16 C : -0.000443835 0.002284603 0.000474419 17 C : -0.000397851 -0.003035383 -0.000007245 18 C : 0.000649136 0.002308600 -0.000329273 19 C : -0.000758222 -0.002128876 -0.000172387 20 H : -0.000478073 0.000552111 0.000093306 21 H : -0.000219117 -0.000352065 0.000019607 22 H : 0.000157433 -0.000345572 -0.000060481 23 H : 0.000522642 0.000515722 -0.000089742 24 H : 0.000289712 0.000016619 -0.000239857 25 H : -0.000229948 -0.000045383 -0.000051837 26 H : -0.000182846 0.000181509 -0.000041256 27 H : 0.000221720 -0.000043196 0.000005335 28 H : -0.000207150 -0.000021121 -0.000003513 29 H : 0.000239155 -0.000072661 0.000050557 30 H : 0.000205070 0.000143110 0.000056528 31 H : -0.000295816 0.000056714 0.000248484 32 C : 0.000747881 0.005152618 0.000004180 33 F : -0.001249041 -0.001353893 0.000522053 34 F : 0.000632122 -0.001651585 0.000258086 35 F : 0.000186035 -0.001574456 -0.000879201 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0104944486 RMS gradient ... 0.0010241533 MAX gradient ... 0.0051526184 ------- TIMINGS ------- Total SCF gradient time ... 10.305 sec One electron gradient .... 0.092 sec ( 0.9%) Prescreening matrices .... 0.055 sec ( 0.5%) Two electron gradient .... 7.867 sec ( 76.3%) XC gradient .... 1.945 sec ( 18.9%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... CF3Phfluoreneanion.gbw Electron density file ... CF3Phfluoreneanion.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-2.822501, 6.487478 -0.120200) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.85320 34.68757 0.89549 Nuclear contribution : -1.74990 -33.33980 -0.86869 ----------------------------------------- Total Dipole Moment : 0.10330 1.34777 0.02680 ----------------------------------------- Magnitude (a.u.) : 1.35199 Magnitude (Debye) : 3.43649 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 35 Central differences ... used Number of displacements ... 210 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 ... >CF3Phfluoreneanion.lastscf Integral program output ... >CF3Phfluoreneanion.lastint Gradient program output ... >CF3Phfluoreneanion.lastgrad Dipole moment program output ... >CF3Phfluoreneanion.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: -21.91 cm**-1 ***imaginary mode*** 7: 39.58 cm**-1 8: 61.61 cm**-1 9: 79.36 cm**-1 10: 112.83 cm**-1 11: 115.23 cm**-1 12: 147.41 cm**-1 13: 167.16 cm**-1 14: 175.76 cm**-1 15: 231.00 cm**-1 16: 254.98 cm**-1 17: 282.11 cm**-1 18: 298.53 cm**-1 19: 363.84 cm**-1 20: 409.69 cm**-1 21: 421.66 cm**-1 22: 426.06 cm**-1 23: 435.02 cm**-1 24: 443.17 cm**-1 25: 447.84 cm**-1 26: 469.18 cm**-1 27: 512.13 cm**-1 28: 521.95 cm**-1 29: 586.00 cm**-1 30: 593.04 cm**-1 31: 593.60 cm**-1 32: 619.72 cm**-1 33: 624.42 cm**-1 34: 632.05 cm**-1 35: 650.10 cm**-1 36: 653.91 cm**-1 37: 712.92 cm**-1 38: 725.71 cm**-1 39: 731.44 cm**-1 40: 755.84 cm**-1 41: 765.56 cm**-1 42: 780.47 cm**-1 43: 791.92 cm**-1 44: 796.94 cm**-1 45: 836.15 cm**-1 46: 848.70 cm**-1 47: 855.81 cm**-1 48: 864.58 cm**-1 49: 924.49 cm**-1 50: 929.42 cm**-1 51: 933.66 cm**-1 52: 940.48 cm**-1 53: 962.23 cm**-1 54: 963.21 cm**-1 55: 977.97 cm**-1 56: 989.46 cm**-1 57: 1004.43 cm**-1 58: 1008.59 cm**-1 59: 1042.33 cm**-1 60: 1044.01 cm**-1 61: 1094.67 cm**-1 62: 1106.85 cm**-1 63: 1118.00 cm**-1 64: 1127.27 cm**-1 65: 1145.40 cm**-1 66: 1146.03 cm**-1 67: 1166.85 cm**-1 68: 1168.74 cm**-1 69: 1191.66 cm**-1 70: 1206.63 cm**-1 71: 1239.61 cm**-1 72: 1257.71 cm**-1 73: 1286.64 cm**-1 74: 1329.00 cm**-1 75: 1332.15 cm**-1 76: 1354.03 cm**-1 77: 1374.65 cm**-1 78: 1390.25 cm**-1 79: 1414.61 cm**-1 80: 1435.20 cm**-1 81: 1473.96 cm**-1 82: 1484.92 cm**-1 83: 1487.94 cm**-1 84: 1497.22 cm**-1 85: 1515.01 cm**-1 86: 1555.01 cm**-1 87: 1594.77 cm**-1 88: 1600.18 cm**-1 89: 1606.50 cm**-1 90: 1640.05 cm**-1 91: 1659.44 cm**-1 92: 1677.76 cm**-1 93: 3154.00 cm**-1 94: 3156.47 cm**-1 95: 3162.73 cm**-1 96: 3165.13 cm**-1 97: 3180.27 cm**-1 98: 3184.75 cm**-1 99: 3185.85 cm**-1 100: 3193.80 cm**-1 101: 3197.11 cm**-1 102: 3198.92 cm**-1 103: 3220.39 cm**-1 104: 3223.45 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 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0.000285 -0.000011 0.000072 0.000552 -0.000451 41 -0.000000 -0.000002 -0.000029 -0.000021 -0.000094 -0.000130 42 0.001386 0.016895 -0.001530 0.000432 0.000639 -0.010013 43 0.000748 0.006190 -0.001390 0.000346 0.000467 -0.006178 44 -0.000637 -0.009333 0.000601 -0.000150 -0.000370 0.004953 45 -0.000789 -0.061811 -0.007131 0.001523 0.001659 -0.006286 46 0.000506 0.042637 0.005085 -0.001146 -0.002282 0.005000 47 0.000448 0.035663 0.004126 -0.000887 -0.001050 0.003675 48 0.000015 0.002295 0.000278 -0.000131 -0.001781 0.000621 49 0.000025 0.002473 0.000309 0.000106 0.002190 0.000078 50 -0.000009 -0.000985 -0.000095 0.000078 0.001021 -0.000267 51 0.000293 0.002044 0.001375 0.003399 0.060262 -0.006837 52 0.000133 -0.000039 0.000557 0.001741 0.032923 -0.004007 53 -0.000144 -0.001050 -0.000697 -0.001710 -0.030175 0.003408 54 -0.000909 -0.001252 -0.001475 -0.003987 -0.022841 0.000075 55 0.000600 0.000927 0.001050 0.002714 0.012720 0.000653 56 0.000475 0.000803 0.000884 0.002274 0.013713 -0.000024 57 -0.015013 -0.201080 0.015159 -0.004247 -0.008284 0.110236 58 -0.008840 -0.112111 0.009689 -0.002671 -0.004131 0.064044 59 0.008254 0.107773 -0.008532 0.002461 0.004420 -0.060241 60 0.009286 0.706304 0.080882 -0.017541 -0.023463 0.071103 61 -0.006481 -0.495880 -0.056904 0.012340 0.017730 -0.050610 62 -0.005344 -0.409229 -0.046962 0.010137 0.013746 -0.041389 63 -0.003580 -0.019558 -0.015561 -0.039630 -0.689544 0.078235 64 -0.002013 -0.009812 -0.008612 -0.022575 -0.393086 0.044889 65 0.001785 0.009748 0.007695 0.019784 0.344783 -0.039258 66 0.009713 0.016374 0.017119 0.044626 0.262329 -0.000148 67 -0.006961 -0.010999 -0.012090 -0.031707 -0.182248 -0.000600 68 -0.006162 -0.009923 -0.010502 -0.027755 -0.159472 -0.000292 69 -0.048875 0.000702 -0.036091 -0.127797 -0.107951 -0.067623 70 -0.109314 0.001395 -0.081671 -0.290045 -0.249331 -0.156366 71 -0.010500 0.000127 -0.007757 -0.027442 -0.023956 -0.014526 72 0.389443 -0.006054 0.078551 0.218525 -0.143256 -0.059034 73 0.054330 -0.000951 0.012112 0.034498 -0.019826 -0.007959 74 0.049405 -0.000771 0.010027 0.027839 -0.018139 -0.007464 75 0.041586 -0.007097 0.150741 0.485196 -0.076956 -0.016589 76 -0.056669 0.009029 -0.191471 -0.615501 0.098934 0.021871 77 0.003137 -0.000547 0.012091 0.038899 -0.006247 -0.001314 78 0.163773 0.000587 -0.030481 -0.140334 0.019707 0.001791 79 0.410993 0.001145 -0.073636 -0.342910 0.047690 0.004328 80 0.018792 0.000074 -0.003525 -0.016220 0.002246 0.000236 81 -0.143655 0.010293 -0.090281 0.034565 -0.000330 0.025323 82 0.537823 -0.037572 0.324342 -0.126469 0.001216 -0.089918 83 0.001320 -0.000013 0.000237 -0.000309 0.000030 -0.000098 84 -0.502789 0.018835 0.222348 -0.049584 -0.012844 -0.368453 85 0.135104 -0.004564 -0.063943 0.014603 0.003371 0.097744 86 -0.058745 0.002210 0.025979 -0.005770 -0.001506 -0.042830 87 -0.022228 -0.053418 0.549494 -0.155007 -0.005378 -0.172554 88 -0.026168 -0.052632 0.544990 -0.153470 -0.005513 -0.174123 89 -0.002646 -0.006206 0.063917 -0.017981 -0.000658 -0.020404 90 0.054120 0.023791 -0.104283 0.033290 -0.007891 -0.239864 91 -0.175172 -0.079467 0.341598 -0.109516 0.026442 0.802781 92 0.007644 0.003820 -0.014696 0.004652 -0.001138 -0.033939 93 -0.000008 -0.000828 -0.000078 0.000070 0.000918 -0.000171 94 0.000005 0.000557 0.000142 -0.000124 0.000459 -0.000069 95 0.000006 0.000437 0.000047 -0.000038 -0.000399 0.000092 96 -0.000002 -0.000007 -0.000018 -0.000014 -0.000406 0.000043 97 0.000001 -0.000155 -0.000028 0.000035 0.000172 -0.000034 98 0.000002 -0.000012 0.000004 0.000009 0.000206 -0.000021 99 0.000001 0.000212 0.000027 -0.000019 -0.000007 0.000009 100 -0.000002 -0.000097 -0.000026 0.000020 -0.000123 0.000022 101 0.000000 0.000015 0.000005 -0.000006 0.000045 -0.000008 102 -0.000002 0.000134 0.000016 -0.000008 -0.000046 0.000012 103 -0.000002 -0.000080 -0.000024 0.000020 -0.000120 0.000017 104 -0.000001 -0.000204 -0.000031 0.000018 -0.000022 -0.000007 102 103 104 0 0.001043 0.000615 0.000016 1 -0.000032 0.000023 -0.000115 2 0.000101 0.000100 0.000028 3 0.000214 0.000010 -0.000042 4 0.000082 -0.000030 -0.000033 5 0.000034 0.000012 -0.000021 6 -0.000074 -0.000322 -0.000322 7 0.000070 0.000063 -0.000002 8 -0.000042 0.000079 0.000083 9 -0.003066 0.000053 0.000648 10 0.000405 0.000114 -0.000119 11 -0.000385 0.000033 0.000100 12 -0.000505 -0.000022 0.000038 13 -0.000221 0.000023 0.000042 14 0.000024 -0.000018 0.000011 15 -0.004347 -0.004338 0.000067 16 0.014954 0.013632 -0.000189 17 -0.000630 -0.000911 0.000012 18 -0.007352 -0.003201 0.000179 19 0.001697 0.000246 -0.000037 20 -0.000872 -0.000367 0.000023 21 -0.003535 -0.000404 0.000154 22 -0.004017 -0.000690 0.000130 23 -0.000432 -0.000056 0.000020 24 0.000804 0.000083 -0.000046 25 -0.002491 -0.000406 0.000162 26 0.000001 -0.000007 -0.000003 27 0.027912 -0.000200 -0.006223 28 0.066810 -0.000472 -0.013727 29 0.006174 -0.000053 -0.001606 30 0.028985 0.000094 -0.003008 31 0.002064 0.000015 0.000194 32 0.003648 0.000013 -0.000363 33 0.009656 0.000219 -0.000248 34 -0.014535 -0.000228 0.000672 35 0.000746 0.000018 -0.000020 36 -0.003232 -0.000093 0.000142 37 -0.006723 -0.000216 0.000432 38 -0.000376 -0.000013 0.000011 39 0.000296 0.002030 0.002213 40 0.000430 -0.002223 0.002046 41 -0.000054 -0.001167 -0.001022 42 0.001700 -0.065384 0.001030 43 0.000719 -0.038529 0.000169 44 -0.000768 0.035243 -0.000609 45 0.000999 -0.015156 0.001150 46 -0.000277 0.014450 -0.000910 47 -0.000553 0.009008 -0.000631 48 0.000793 0.001350 0.001408 49 -0.001146 0.000756 -0.001093 50 -0.000442 -0.000663 -0.000803 51 -0.025136 0.001349 -0.022615 52 -0.014250 0.000817 -0.016087 53 0.012565 -0.000632 0.011141 54 -0.003223 -0.001082 -0.058957 55 0.003644 0.001204 0.043038 56 0.001640 0.000667 0.036253 57 -0.016771 0.751440 -0.009157 58 -0.009596 0.427658 -0.004056 59 0.009326 -0.399935 0.004868 60 -0.009174 0.171765 -0.012026 61 0.005979 -0.124050 0.008214 62 0.005133 -0.099664 0.007095 63 0.285221 -0.014545 0.251972 64 0.163112 -0.008080 0.146798 65 -0.142628 0.007434 -0.125618 66 0.032118 0.015386 0.679158 67 -0.023992 -0.011964 -0.478522 68 -0.021676 -0.009374 -0.410368 69 -0.327302 0.002448 0.069425 70 -0.755746 0.005669 0.162445 71 -0.070274 0.000496 0.012784 72 -0.302178 -0.001265 0.029492 73 -0.040798 -0.000124 0.003632 74 -0.038157 -0.000143 0.003671 75 -0.114758 -0.002369 0.004096 76 0.148654 0.002974 -0.005482 77 -0.009468 -0.000190 0.000364 78 0.030112 0.001001 -0.001780 79 0.072985 0.002710 -0.004442 80 0.003417 0.000109 -0.000255 81 -0.007386 -0.001068 0.000465 82 0.026589 0.004061 -0.001969 83 0.000074 -0.000055 -0.000021 84 0.078066 0.031322 -0.002060 85 -0.020652 -0.007917 0.000508 86 0.009053 0.003583 -0.000228 87 0.041128 0.005512 -0.001697 88 0.041214 0.005664 -0.001669 89 0.004879 0.000685 -0.000202 90 0.050572 0.047636 -0.000610 91 -0.168835 -0.160078 0.002159 92 0.007196 0.004715 -0.000057 93 -0.000356 -0.000212 -0.000304 94 -0.000097 0.000225 -0.000260 95 0.000162 0.000099 0.000122 96 0.000153 -0.000024 0.000132 97 -0.000073 -0.000060 -0.000036 98 -0.000075 0.000007 -0.000069 99 0.000003 0.000051 -0.000021 100 0.000038 -0.000044 0.000071 101 -0.000018 0.000009 -0.000021 102 0.000017 0.000022 0.000008 103 0.000037 -0.000041 0.000064 104 0.000005 -0.000057 0.000031 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 39.58 0.070881 ( 0.167046 -0.191112 0.080330) 8: 61.61 0.057834 ( 0.045698 -0.100303 0.213740) 9: 79.36 4.419695 ( -0.151519 -2.090993 -0.156476) 10: 112.83 0.069168 ( -0.108522 0.072177 0.228433) 11: 115.23 1.324592 ( 0.092573 -0.309299 1.104697) 12: 147.41 2.235622 ( 0.017358 -1.493133 0.076639) 13: 167.16 0.662198 ( 0.475145 -0.136777 -0.646318) 14: 175.76 0.573885 ( 0.395209 0.557686 -0.326621) 15: 231.00 0.513830 ( 0.322148 -0.019033 0.640069) 16: 254.98 0.450779 ( -0.015620 0.670357 0.034016) 17: 282.11 0.524551 ( 0.074549 0.655425 -0.299017) 18: 298.53 2.488294 ( -0.023130 -1.577263 0.000947) 19: 363.84 1.358582 ( 0.115195 -0.533255 -1.030025) 20: 409.69 15.176085 ( -0.704831 3.735336 0.852386) 21: 421.66 2.687878 ( -0.126149 1.536460 -0.557903) 22: 426.06 8.611553 ( 0.342691 2.716472 1.055886) 23: 435.02 16.659514 ( -0.145493 -3.761685 1.577362) 24: 443.17 20.928945 ( 0.505429 4.533792 0.343833) 25: 447.84 4.648444 ( -0.321190 -0.842298 -1.958524) 26: 469.18 7.995022 ( 0.105243 2.815825 0.234680) 27: 512.13 0.957184 ( 0.577356 0.035023 0.789061) 28: 521.95 3.345929 ( 1.800362 -0.120289 0.300259) 29: 586.00 0.074581 ( 0.144114 0.231866 0.007081) 30: 593.04 1.395307 ( -0.237106 -1.150528 -0.123991) 31: 593.60 1.106954 ( 0.766618 -0.247755 0.676660) 32: 619.72 3.134692 ( 0.325013 0.012291 -1.740376) 33: 624.42 9.503007 ( -0.571126 -0.011898 -3.029304) 34: 632.05 10.325941 ( 2.108821 -0.177172 2.418145) 35: 650.10 3.288501 ( 1.703067 -0.332354 -0.526883) 36: 653.91 3.479945 ( 0.102837 -1.862221 -0.038762) 37: 712.92 6.429337 ( -0.245872 -2.519418 0.146348) 38: 725.71 86.607694 ( -0.347337 0.007478 9.299838) 39: 731.44 8.123004 ( 0.649709 2.165754 -1.735049) 40: 755.84 1.489482 ( -1.162596 0.354563 0.110176) 41: 765.56 4.472730 ( -0.030746 -2.112708 -0.090821) 42: 780.47 2.198549 ( -0.537960 0.019657 1.381579) 43: 791.92 3.369329 ( 0.013405 -1.829679 -0.146369) 44: 796.94 0.017383 ( -0.038254 0.076580 -0.100278) 45: 836.15 5.036170 ( -0.255417 2.111276 -0.716550) 46: 848.70 5.426449 ( 1.396313 0.070071 1.863290) 47: 855.81 26.460399 ( -1.978964 -0.173309 -4.744899) 48: 864.58 9.095078 ( -0.131598 2.995073 -0.327562) 49: 924.49 2.657765 ( -0.556747 0.317163 1.499068) 50: 929.42 2.746931 ( -0.237093 -0.013212 1.640288) 51: 933.66 0.295550 ( -0.198717 -0.352688 -0.362867) 52: 940.48 29.213118 ( -0.258689 -5.396574 -0.152277) 53: 962.23 0.155633 ( -0.038512 -0.390896 0.036733) 54: 963.21 0.315836 ( -0.365758 0.399955 -0.148638) 55: 977.97 0.862577 ( 0.841076 0.130110 -0.371806) 56: 989.46 1.217416 ( 0.253130 -0.894727 -0.593974) 57: 1004.43 16.087776 ( -3.992869 0.294738 -0.240631) 58: 1008.59 2.698159 ( 0.224222 1.623538 0.109584) 59: 1042.33 10.465893 ( 3.103404 0.661610 0.630121) 60: 1044.01 4.154592 ( 1.569159 -1.257671 0.332561) 61: 1094.67 217.657364 ( -0.599091 14.720352 0.780828) 62: 1106.85 49.799445 ( -0.060901 -7.052772 -0.232701) 63: 1118.00 34.485801 ( -5.044930 2.154894 2.095452) 64: 1127.27 8.166073 ( 0.637057 -1.786026 -2.137836) 65: 1145.40 4.641659 ( -0.597776 -2.064489 -0.149026) 66: 1146.03 3.094287 ( -0.366509 1.682560 -0.359098) 67: 1166.85 273.122300 ( 6.786977 -7.421938 13.113889) 68: 1168.74 231.511833 ( 2.441327 13.431319 6.719482) 69: 1191.66 28.214375 ( 2.131905 -4.472610 -1.914450) 70: 1206.63 169.649914 (-10.525901 5.187355 5.652138) 71: 1239.61 52.096313 ( 7.179619 -0.402308 0.622519) 72: 1257.71 38.161488 ( 0.783932 6.127525 -0.019453) 73: 1286.64 11.121626 ( 3.102152 -1.067470 0.598986) 74: 1329.00 71.488124 ( -8.388566 1.058183 0.018120) 75: 1332.15 303.412633 ( 2.081661 17.293521 0.115990) 76: 1354.03 960.908329 ( 3.571756 30.792053 -0.018540) 77: 1374.65 6.894664 ( 1.444073 0.155640 2.187485) 78: 1390.25 89.772254 ( -0.798215 -9.437981 -0.244164) 79: 1414.61 43.595397 ( 6.576367 -0.504370 -0.303990) 80: 1435.20 144.968610 ( 0.598267 12.022483 0.265705) 81: 1473.96 8.548103 ( -2.096141 -2.037987 -0.030090) 82: 1484.92 6.329889 ( -2.333008 -0.919133 -0.205322) 83: 1487.94 293.496081 ( -0.628146 -17.116756 -0.343771) 84: 1497.22 32.456581 ( 5.622717 0.111182 0.910645) 85: 1515.01 94.580393 ( -0.784697 -9.690472 -0.243701) 86: 1555.01 101.794758 ( -0.239580 -10.077605 -0.423368) 87: 1594.77 16.035458 ( 3.671937 0.825464 -1.367826) 88: 1600.18 34.173562 ( 0.501421 5.823155 0.114045) 89: 1606.50 3.027824 ( -0.489372 -1.107714 1.249523) 90: 1640.05 56.684210 ( -7.477050 0.444473 -0.761825) 91: 1659.44 456.450476 ( -1.418922 -21.310009 -0.566262) 92: 1677.76 106.860444 ( 0.475564 10.323117 0.259895) 93: 3154.00 0.160280 ( 0.266714 -0.274870 0.116576) 94: 3156.47 4.721254 ( -0.070101 -2.170894 -0.059643) 95: 3162.73 31.777440 ( 5.603109 0.169870 0.594773) 96: 3165.13 18.571152 ( 0.296088 -4.299030 -0.042697) 97: 3180.27 22.496988 ( -1.691868 4.278228 1.153836) 98: 3184.75 45.033453 ( -5.616586 -3.653770 -0.370643) 99: 3185.85 77.360235 ( -2.292650 8.490723 -0.107789) 100: 3193.80 20.963544 ( 3.897053 2.367654 -0.413202) 101: 3197.11 31.102441 ( 5.391511 -0.887388 1.116510) 102: 3198.92 6.814925 ( 2.458389 0.116435 0.870455) 103: 3220.39 7.923301 ( -2.502139 0.291502 1.256037) 104: 3223.45 6.429891 ( -2.181548 -0.048118 1.291675) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 98 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 309.31 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 39.58 E(vib) ... 0.54 freq. 61.61 E(vib) ... 0.51 freq. 79.36 E(vib) ... 0.49 freq. 112.83 E(vib) ... 0.45 freq. 115.23 E(vib) ... 0.44 freq. 147.41 E(vib) ... 0.41 freq. 167.16 E(vib) ... 0.39 freq. 175.76 E(vib) ... 0.38 freq. 231.00 E(vib) ... 0.32 freq. 254.98 E(vib) ... 0.30 freq. 282.11 E(vib) ... 0.28 freq. 298.53 E(vib) ... 0.26 freq. 363.84 E(vib) ... 0.22 freq. 409.69 E(vib) ... 0.19 freq. 421.66 E(vib) ... 0.18 freq. 426.06 E(vib) ... 0.18 freq. 435.02 E(vib) ... 0.17 freq. 443.17 E(vib) ... 0.17 freq. 447.84 E(vib) ... 0.17 freq. 469.18 E(vib) ... 0.16 freq. 512.13 E(vib) ... 0.14 freq. 521.95 E(vib) ... 0.13 freq. 586.00 E(vib) ... 0.11 freq. 593.04 E(vib) ... 0.10 freq. 593.60 E(vib) ... 0.10 freq. 619.72 E(vib) ... 0.09 freq. 624.42 E(vib) ... 0.09 freq. 632.05 E(vib) ... 0.09 freq. 650.10 E(vib) ... 0.08 freq. 653.91 E(vib) ... 0.08 freq. 712.92 E(vib) ... 0.07 freq. 725.71 E(vib) ... 0.06 freq. 731.44 E(vib) ... 0.06 freq. 755.84 E(vib) ... 0.06 freq. 765.56 E(vib) ... 0.06 freq. 780.47 E(vib) ... 0.05 freq. 791.92 E(vib) ... 0.05 freq. 796.94 E(vib) ... 0.05 freq. 836.15 E(vib) ... 0.04 freq. 848.70 E(vib) ... 0.04 freq. 855.81 E(vib) ... 0.04 freq. 864.58 E(vib) ... 0.04 freq. 924.49 E(vib) ... 0.03 freq. 929.42 E(vib) ... 0.03 freq. 933.66 E(vib) ... 0.03 freq. 940.48 E(vib) ... 0.03 freq. 962.23 E(vib) ... 0.03 freq. 963.21 E(vib) ... 0.03 freq. 977.97 E(vib) ... 0.03 freq. 989.46 E(vib) ... 0.02 freq. 1004.43 E(vib) ... 0.02 freq. 1008.59 E(vib) ... 0.02 freq. 1042.33 E(vib) ... 0.02 freq. 1044.01 E(vib) ... 0.02 freq. 1094.67 E(vib) ... 0.02 freq. 1106.85 E(vib) ... 0.02 freq. 1118.00 E(vib) ... 0.01 freq. 1127.27 E(vib) ... 0.01 freq. 1145.40 E(vib) ... 0.01 freq. 1146.03 E(vib) ... 0.01 freq. 1166.85 E(vib) ... 0.01 freq. 1168.74 E(vib) ... 0.01 freq. 1191.66 E(vib) ... 0.01 freq. 1206.63 E(vib) ... 0.01 freq. 1239.61 E(vib) ... 0.01 freq. 1257.71 E(vib) ... 0.01 freq. 1286.64 E(vib) ... 0.01 freq. 1329.00 E(vib) ... 0.01 freq. 1332.15 E(vib) ... 0.01 freq. 1354.03 E(vib) ... 0.01 freq. 1374.65 E(vib) ... 0.01 freq. 1390.25 E(vib) ... 0.00 freq. 1414.61 E(vib) ... 0.00 freq. 1435.20 E(vib) ... 0.00 freq. 1473.96 E(vib) ... 0.00 freq. 1484.92 E(vib) ... 0.00 freq. 1487.94 E(vib) ... 0.00 freq. 1497.22 E(vib) ... 0.00 freq. 1515.01 E(vib) ... 0.00 freq. 1555.01 E(vib) ... 0.00 freq. 1594.77 E(vib) ... 0.00 freq. 1600.18 E(vib) ... 0.00 freq. 1606.50 E(vib) ... 0.00 freq. 1640.05 E(vib) ... 0.00 freq. 1659.44 E(vib) ... 0.00 freq. 1677.76 E(vib) ... 0.00 freq. 3154.00 E(vib) ... 0.00 freq. 3156.47 E(vib) ... 0.00 freq. 3162.73 E(vib) ... 0.00 freq. 3165.13 E(vib) ... 0.00 freq. 3180.27 E(vib) ... 0.00 freq. 3184.75 E(vib) ... 0.00 freq. 3185.85 E(vib) ... 0.00 freq. 3193.80 E(vib) ... 0.00 freq. 3197.11 E(vib) ... 0.00 freq. 3198.92 E(vib) ... 0.00 freq. 3220.39 E(vib) ... 0.00 freq. 3223.45 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 ... -1066.14276777 Eh Zero point energy ... 0.26075199 Eh 163.62 kcal/mol Thermal vibrational correction ... 0.01332265 Eh 8.36 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 -1065.86586058 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01615520 Eh 10.14 kcal/mol Non-thermal (ZPE) correction 0.26075199 Eh 163.62 kcal/mol ----------------------------------------------------------------------- Total correction 0.27690718 Eh 173.76 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1065.86586058 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1065.86491638 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02234730 Eh 14.02 kcal/mol Rotational entropy ... 0.01562943 Eh 9.81 kcal/mol Translational entropy ... 0.02047046 Eh 12.85 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05844720 Eh 36.68 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 = 10345304.4574300 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= 10345304.4574 T*S(rot)= 10.46 kcal/mol T*S(tot)= 37.33 kcal/mol sn= 2 qrot/sn= 5172652.2287 T*S(rot)= 10.05 kcal/mol T*S(tot)= 36.92 kcal/mol sn= 3 qrot/sn= 3448434.8191 T*S(rot)= 9.81 kcal/mol T*S(tot)= 36.68 kcal/mol sn= 4 qrot/sn= 2586326.1144 T*S(rot)= 9.64 kcal/mol T*S(tot)= 36.51 kcal/mol sn= 5 qrot/sn= 2069060.8915 T*S(rot)= 9.50 kcal/mol T*S(tot)= 36.37 kcal/mol sn= 6 qrot/sn= 1724217.4096 T*S(rot)= 9.40 kcal/mol T*S(tot)= 36.27 kcal/mol sn= 7 qrot/sn= 1477900.6368 T*S(rot)= 9.31 kcal/mol T*S(tot)= 36.17 kcal/mol sn= 8 qrot/sn= 1293163.0572 T*S(rot)= 9.23 kcal/mol T*S(tot)= 36.09 kcal/mol sn= 9 qrot/sn= 1149478.2730 T*S(rot)= 9.16 kcal/mol T*S(tot)= 36.03 kcal/mol sn=10 qrot/sn= 1034530.4457 T*S(rot)= 9.09 kcal/mol T*S(tot)= 35.96 kcal/mol sn=11 qrot/sn= 940482.2234 T*S(rot)= 9.04 kcal/mol T*S(tot)= 35.91 kcal/mol sn=12 qrot/sn= 862108.7048 T*S(rot)= 8.99 kcal/mol T*S(tot)= 35.85 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1065.86491638 Eh Total entropy correction ... -0.05844720 Eh -36.68 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1065.92336357 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.21940419 Eh 137.68 kcal/mol Total Time for Numerical Frequencies : 4658.982 sec Time for Reference State(s) : 22.458 sec Time for Displacements : 4618.133 sec Timings for individual modules: Sum of individual times ... 98.399 sec (= 1.640 min) GTO integral calculation ... 8.881 sec (= 0.148 min) 9.0 % SCF iterations ... 61.510 sec (= 1.025 min) 62.5 % SCF Gradient evaluation ... 28.009 sec (= 0.467 min) 28.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 19 minutes 5 seconds 56 msec