***************** * 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 = CF3Phfluorenecation.inp | 1> # CF3Phfluorene cation | 2> ! UKS NumFreq O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %scf | 9> MaxIter 200 | 10> SOSCFStart 0.00033 | 11> end | 12> | 13> * xyz 1 2 | 14> C -2.85193596423588 1.48678487786428 0.17059291458973 | 15> C -2.30304806020700 0.29111067414556 -0.38985651756555 | 16> C -1.80205022786563 2.22736525216831 0.95338276754362 newGTO "def2-TZVPP" end | 17> C -0.58728369581916 1.36985544671374 0.72992713966601 | 18> C -0.92598157182707 0.22044304361175 -0.05052070015497 | 19> C -4.17732206623289 1.80495639018333 -0.03384501865903 | 20> C -4.96115289376993 0.91853783286255 -0.78070468343164 | 21> C -4.42861791270700 -0.27031911336289 -1.32913833860258 | 22> C -3.10410047708178 -0.59530220685563 -1.14255227441243 | 23> C 0.70544701722500 1.55233008465206 1.17208511466805 | 24> C 1.65735817239593 0.57862289695187 0.84960103663931 | 25> C 1.32890754648488 -0.56307457075233 0.08385624571249 | 26> C 0.04367622412538 -0.75487542710992 -0.37064176671868 | 27> C -1.63795520315676 3.67141877076137 0.55777834533386 | 28> C -1.90665806405621 4.69141312577372 1.47158692922480 | 29> C -1.76476507377042 6.02363859104094 1.10358318448760 | 30> C -1.34731170678361 6.34617027755127 -0.18695821377132 | 31> C -1.07924572820430 5.33494940195096 -1.10842412482909 | 32> C -1.22566705338816 4.00581902691102 -0.73669747149748 | 33> H -2.23321492398696 4.44362680253280 2.48397112048749 | 34> H -1.98521099083060 6.81371847888032 1.82365728272525 | 35> H -0.75970699795360 5.58694721091338 -2.12086723811207 | 36> H -1.01484589281247 3.22257219486436 -1.46801935098327 | 37> H 0.98841980636213 2.42495855386506 1.76340092633027 | 38> H 2.68425010037044 0.69935654693560 1.20290686096490 | 39> H 2.10734949127330 -1.29316789611436 -0.14576411762141 | 40> H -0.21877413707512 -1.63112602448601 -0.96584645926903 | 41> H -2.68279257560842 -1.50800991202457 -1.56693999063555 | 42> H -6.01754296739587 1.14682905851815 -0.94205438018449 | 43> H -5.08036950013702 -0.93019325792794 -1.90499061486023 | 44> H -4.61496704345434 2.71630831649451 0.37692570294298 | 45> C -1.14138164109808 7.78445897853591 -0.56352821961303 | 46> F -1.24930082744783 7.97693015626125 -1.87907606847949 | 47> H -2.06657557079300 2.18913454658586 2.01791380084941 | 48> F -2.02632175639375 8.58414780257233 0.03567652784299 | 49> F 0.07528216585582 8.21078406853137 -0.20285035060742 | 50> * | 51> | 52> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.851936 1.486785 0.170593 C -2.303048 0.291111 -0.389857 C -1.802050 2.227365 0.953383 C -0.587284 1.369855 0.729927 C -0.925982 0.220443 -0.050521 C -4.177322 1.804956 -0.033845 C -4.961153 0.918538 -0.780705 C -4.428618 -0.270319 -1.329138 C -3.104100 -0.595302 -1.142552 C 0.705447 1.552330 1.172085 C 1.657358 0.578623 0.849601 C 1.328908 -0.563075 0.083856 C 0.043676 -0.754875 -0.370642 C -1.637955 3.671419 0.557778 C -1.906658 4.691413 1.471587 C -1.764765 6.023639 1.103583 C -1.347312 6.346170 -0.186958 C -1.079246 5.334949 -1.108424 C -1.225667 4.005819 -0.736697 H -2.233215 4.443627 2.483971 H -1.985211 6.813718 1.823657 H -0.759707 5.586947 -2.120867 H -1.014846 3.222572 -1.468019 H 0.988420 2.424959 1.763401 H 2.684250 0.699357 1.202907 H 2.107349 -1.293168 -0.145764 H -0.218774 -1.631126 -0.965846 H -2.682793 -1.508010 -1.566940 H -6.017543 1.146829 -0.942054 H -5.080370 -0.930193 -1.904991 H -4.614967 2.716308 0.376926 C -1.141382 7.784459 -0.563528 F -1.249301 7.976930 -1.879076 H -2.066576 2.189135 2.017914 F -2.026322 8.584148 0.035677 F 0.075282 8.210784 -0.202850 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.389378 2.809616 0.322374 1 C 6.0000 0 12.011 -4.352130 0.550119 -0.736722 2 C 6.0000 0 12.011 -3.405381 4.209110 1.801632 3 C 6.0000 0 12.011 -1.109805 2.588652 1.379362 4 C 6.0000 0 12.011 -1.749852 0.416577 -0.095470 5 C 6.0000 0 12.011 -7.893995 3.410873 -0.063958 6 C 6.0000 0 12.011 -9.375220 1.735785 -1.475318 7 C 6.0000 0 12.011 -8.368875 -0.510829 -2.511707 8 C 6.0000 0 12.011 -5.865900 -1.124958 -2.159111 9 C 6.0000 0 12.011 1.333102 2.933479 2.214920 10 C 6.0000 0 12.011 3.131953 1.093439 1.605513 11 C 6.0000 0 12.011 2.511271 -1.064057 0.158465 12 C 6.0000 0 12.011 0.082536 -1.426508 -0.700411 13 C 6.0000 0 12.011 -3.095287 6.937976 1.054048 14 C 6.0000 0 12.011 -3.603062 8.865486 2.780896 15 C 6.0000 0 12.011 -3.334923 11.383027 2.085470 16 C 6.0000 0 12.011 -2.546050 11.992524 -0.353300 17 C 6.0000 0 12.011 -2.039479 10.081593 -2.094618 18 C 6.0000 0 12.011 -2.316175 7.569901 -1.392156 19 H 1.0000 0 1.008 -4.220165 8.397238 4.694025 20 H 1.0000 0 1.008 -3.751505 12.876062 3.446213 21 H 1.0000 0 1.008 -1.435638 10.557800 -4.007858 22 H 1.0000 0 1.008 -1.917781 6.089779 -2.774155 23 H 1.0000 0 1.008 1.867843 4.582508 3.332345 24 H 1.0000 0 1.008 5.072498 1.321592 2.273165 25 H 1.0000 0 1.008 3.982313 -2.443733 -0.275454 26 H 1.0000 0 1.008 -0.413423 -3.082381 -1.825185 27 H 1.0000 0 1.008 -5.069743 -2.849726 -2.961087 28 H 1.0000 0 1.008 -11.371508 2.167193 -1.780225 29 H 1.0000 0 1.008 -9.600507 -1.757811 -3.599911 30 H 1.0000 0 1.008 -8.721024 5.133079 0.712286 31 C 6.0000 0 12.011 -2.156899 14.710496 -1.064914 32 F 9.0000 0 18.998 -2.360836 15.074213 -3.550939 33 H 1.0000 0 1.008 -3.905262 4.136865 3.813304 34 F 9.0000 0 18.998 -3.829193 16.221688 0.067419 35 F 9.0000 0 18.998 0.142263 15.516133 -0.383332 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.430041362559 0.00000000 0.00000000 C 1 2 0 1.504486392137 110.34296841 0.00000000 C 3 1 2 1.503633336775 101.87199682 2.53156069 C 2 1 3 1.420019304236 108.67336063 358.27988308 C 1 2 3 1.378287451575 120.26340002 180.63796109 C 6 1 2 1.399259798545 118.13862474 0.98592982 C 7 6 1 1.413419194283 121.93059797 359.49902311 C 8 7 6 1.376508193830 120.56571785 359.96431292 C 4 3 1 1.378387958739 129.38402319 178.19491649 C 10 4 3 1.399370042305 118.15982265 178.45763990 C 11 10 4 1.413406525475 121.92650834 0.51431481 C 12 11 10 1.376653755952 120.55433446 359.82986157 C 3 1 2 1.506227273876 114.28645025 126.96014430 C 14 3 1 1.395577242472 120.51431873 117.06240492 C 15 14 3 1.389382980729 120.51159113 180.47698795 C 16 15 14 1.394199090170 119.83975621 359.82367257 C 17 16 15 1.394104175936 120.10607990 0.32242287 C 18 17 16 1.387878763841 119.82360029 359.83241563 H 15 14 3 1.092226714319 119.91271485 0.34758418 H 16 15 14 1.091480342686 119.91508366 179.51228246 H 18 17 16 1.091168618265 120.13763628 179.54103967 H 19 18 17 1.092132250724 119.14998462 179.86509958 H 10 4 3 1.091424955640 121.51986459 358.84789794 H 11 10 4 1.092661270239 119.20255278 180.82164105 H 12 11 10 1.091665533211 119.24021211 179.73903824 H 13 12 11 1.091312937489 121.09444837 179.75585463 H 9 8 7 1.091164807259 121.08341725 180.35418299 H 7 6 1 1.092753675816 119.20923419 179.17810953 H 8 7 6 1.091705025386 119.21900680 180.01704923 H 6 1 2 1.091250679452 121.50759502 180.54215016 C 17 16 15 1.500961874477 119.66919638 182.48459578 F 32 17 16 1.333925727953 111.99921206 203.88600425 H 3 1 2 1.097570756157 108.62118323 248.02522110 F 32 17 16 1.334791201770 111.74704781 324.72199692 F 32 17 16 1.338698034174 111.23918259 84.12412723 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.702386535417 0.00000000 0.00000000 C 1 2 0 2.843067253350 110.34296841 0.00000000 C 3 1 2 2.841455212339 101.87199682 2.53156069 C 2 1 3 2.683447589887 108.67336063 358.27988308 C 1 2 3 2.604585817297 120.26340002 180.63796109 C 6 1 2 2.644217809456 118.13862474 0.98592982 C 7 6 1 2.670975189623 121.93059797 359.49902311 C 8 7 6 2.601223507437 120.56571785 359.96431292 C 4 3 1 2.604775748311 129.38402319 178.19491649 C 10 4 3 2.644426139970 118.15982265 178.45763990 C 11 10 4 2.670951249045 121.92650834 0.51431481 C 12 11 10 2.601498579984 120.55433446 359.82986157 C 3 1 2 2.846357043068 114.28645025 126.96014430 C 14 3 1 2.637258787005 120.51431873 117.06240492 C 15 14 3 2.625553328709 120.51159113 180.47698795 C 16 15 14 2.634654456584 119.83975621 359.82367257 C 17 16 15 2.634475094676 120.10607990 0.32242287 C 18 17 16 2.622710770744 119.82360029 359.83241563 H 15 14 3 2.064009366215 119.91271485 0.34758418 H 16 15 14 2.062598928235 119.91508366 179.51228246 H 18 17 16 2.062009854450 120.13763628 179.54103967 H 19 18 17 2.063830855892 119.14998462 179.86509958 H 10 4 3 2.062494261888 121.51986459 358.84789794 H 11 10 4 2.064830557894 119.20255278 180.82164105 H 12 11 10 2.062948887611 119.24021211 179.73903824 H 13 12 11 2.062282578259 121.09444837 179.75585463 H 9 8 7 2.062002652692 121.08341725 180.35418299 H 7 6 1 2.065005179128 119.20923419 179.17810953 H 8 7 6 2.063023517006 119.21900680 180.01704923 H 6 1 2 2.062164927619 121.50759502 180.54215016 C 17 16 15 2.836406880218 119.66919638 182.48459578 F 32 17 16 2.520754308822 111.99921206 203.88600425 H 3 1 2 2.074108141738 108.62118323 248.02522110 F 32 17 16 2.522389817313 111.74704781 324.72199692 F 32 17 16 2.529772660608 111.23918259 84.12412723 --------------------- 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 33H basis set group => 3 Atom 34F basis set group => 4 Atom 35F 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 ... 349 # of primitive gaussian functions ... 665 # of contracted shells ... 182 # of contracted basis functions ... 404 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 .... CF3Phfluorenecation Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 159 Basis Dimension Dim .... 404 Nuclear Repulsion ENuc .... 1783.1139886331 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 ... 2.276e-04 Time for diagonalization ... 0.051 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.040 sec Total time needed ... 0.091 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) ... 48662 ( 0.0 sec) # of grid points (after weights+screening) ... 43435 ( 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 ... 43435 Total number of batches ... 697 Average number of points per batch ... 62 Average number of grid points per atom ... 1207 Average number of shells per batch ... 110.92 (60.95%) Average number of basis functions per batch ... 244.00 (60.40%) Average number of large shells per batch ... 85.23 (76.84%) Average number of large basis fcns per batch ... 188.08 (77.08%) Maximum spatial batch extension ... 3.19, 4.97, 4.59 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Time for grid setup = 0.229 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 = 159.989572595 EX = -119.293583504 EC = -5.530680897 EX+EC = -124.824264401 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 -1066.2818932262 0.000000000000 0.01503584 0.00017952 0.0988996 0.047679749 1 -1066.3240073216 -0.042114095333 0.01637869 0.00019370 0.0886727 0.039904761 2 -1066.3542070484 -0.030199726868 0.02053706 0.00027771 0.0703589 0.031309900 3 -1066.3842193696 -0.030012321189 0.02908419 0.00040645 0.0411757 0.018755660 4 -1066.4014173705 -0.017198000817 0.00210372 0.00003474 0.0015062 0.001087196 5 -1066.4015544566 -0.000137086124 0.00127472 0.00002232 0.0016507 0.000481480 6 -1066.4016030401 -0.000048583552 0.00076126 0.00001355 0.0016349 0.000376381 7 -1066.4016350041 -0.000031963994 0.00068257 0.00001245 0.0013475 0.000284096 8 -1066.4016476106 -0.000012606508 0.00052343 0.00001419 0.0011365 0.000264083 9 -1066.4016767817 -0.000029171023 0.00051776 0.00001401 0.0009964 0.000167028 10 -1066.4016965127 -0.000019731083 0.00075283 0.00001262 0.0008023 0.000152716 11 -1066.4017103762 -0.000013863445 0.00049545 0.00000702 0.0003361 0.000143615 *** 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 12 -1066.40171432 -0.0000039419 0.000316 0.000316 0.000302 0.000006 *** Restarting incremental Fock matrix formation *** 13 -1066.40171723 -0.0000029089 0.000281 0.005623 0.000612 0.000009 14 -1066.40171728 -0.0000000572 0.000307 0.001528 0.000287 0.000005 15 -1066.40172090 -0.0000036114 0.000051 0.000585 0.000175 0.000003 16 -1066.40172071 0.0000001835 0.000095 0.000755 0.000128 0.000002 17 -1066.40172124 -0.0000005264 0.000026 0.000165 0.000066 0.000001 18 -1066.40172116 0.0000000830 0.000045 0.000079 0.000046 0.000001 19 -1066.40172127 -0.0000001158 0.000006 0.000029 0.000017 0.000000 20 -1066.40172127 0.0000000052 0.000008 0.000026 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 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) ... 187178 ( 0.0 sec) # of grid points (after weights+screening) ... 163728 ( 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 ... 163728 Total number of batches ... 2577 Average number of points per batch ... 63 Average number of grid points per atom ... 4548 Average number of shells per batch ... 109.00 (59.89%) Average number of basis functions per batch ... 238.47 (59.03%) Average number of large shells per batch ... 81.83 (75.07%) Average number of large basis fcns per batch ... 179.15 (75.12%) Maximum spatial batch extension ... 4.52, 7.13, 9.90 au Average spatial batch extension ... 0.05, 0.05, 0.05 au Final grid set up in 1.3 sec Final integration ... done ( 1.0 sec) Change in XC energy ... 0.000258366 Integrated number of electrons ... 158.999632284 Previous integrated no of electrons ... 158.997218887 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1066.40146291 Eh -29018.25907 eV Components: Nuclear Repulsion : 1783.11398863 Eh 48520.99839 eV Electronic Energy : -2849.51545154 Eh -77539.25746 eV One Electron Energy: -4979.56840925 Eh -135500.94515 eV Two Electron Energy: 2130.05295772 Eh 57961.68769 eV Virial components: Potential Energy : -2124.94201776 Eh -57822.61195 eV Kinetic Energy : 1058.54055486 Eh 28804.35288 eV Virial Ratio : 2.00742618 DFT components: N(Alpha) : 79.999815078273 electrons N(Beta) : 78.999817206160 electrons N(Total) : 158.999632284432 electrons E(X) : -119.837469464707 Eh E(C) : -6.469633555540 Eh E(XC) : -126.307103020248 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5081e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.8527e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3428e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3351e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8756e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (CF3Phfluorenecation.gbw) **** **** DENSITY FILE WAS UPDATED (CF3Phfluorenecation.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (CF3Phfluorenecation.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 : 0.757951 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.007951 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -24.590093 -669.1305 1 1.0000 -24.588688 -669.0922 2 1.0000 -24.584130 -668.9682 3 1.0000 -10.375278 -282.3257 4 1.0000 -10.235454 -278.5209 5 1.0000 -10.235150 -278.5126 6 1.0000 -10.234095 -278.4839 7 1.0000 -10.233779 -278.4753 8 1.0000 -10.225497 -278.2499 9 1.0000 -10.225332 -278.2454 10 1.0000 -10.217385 -278.0292 11 1.0000 -10.217194 -278.0240 12 1.0000 -10.211951 -277.8813 13 1.0000 -10.211900 -277.8799 14 1.0000 -10.210934 -277.8536 15 1.0000 -10.209350 -277.8105 16 1.0000 -10.209232 -277.8073 17 1.0000 -10.204883 -277.6890 18 1.0000 -10.188528 -277.2440 19 1.0000 -10.186421 -277.1866 20 1.0000 -10.183235 -277.0999 21 1.0000 -10.182928 -277.0916 22 1.0000 -10.181308 -277.0475 23 1.0000 -1.349650 -36.7258 24 1.0000 -1.256292 -34.1854 25 1.0000 -1.251020 -34.0420 26 1.0000 -1.035080 -28.1660 27 1.0000 -0.980832 -26.6898 28 1.0000 -0.968904 -26.3652 29 1.0000 -0.938793 -25.5459 30 1.0000 -0.910955 -24.7883 31 1.0000 -0.878416 -23.9029 32 1.0000 -0.875147 -23.8140 33 1.0000 -0.848653 -23.0930 34 1.0000 -0.848263 -23.0824 35 1.0000 -0.824545 -22.4370 36 1.0000 -0.777068 -21.1451 37 1.0000 -0.763973 -20.7888 38 1.0000 -0.729942 -19.8627 39 1.0000 -0.720829 -19.6148 40 1.0000 -0.718588 -19.5538 41 1.0000 -0.711889 -19.3715 42 1.0000 -0.696678 -18.9576 43 1.0000 -0.658624 -17.9221 44 1.0000 -0.656868 -17.8743 45 1.0000 -0.654389 -17.8068 46 1.0000 -0.652936 -17.7673 47 1.0000 -0.631815 -17.1926 48 1.0000 -0.625914 -17.0320 49 1.0000 -0.608447 -16.5567 50 1.0000 -0.596892 -16.2422 51 1.0000 -0.579030 -15.7562 52 1.0000 -0.575464 -15.6592 53 1.0000 -0.573024 -15.5928 54 1.0000 -0.563253 -15.3269 55 1.0000 -0.557689 -15.1755 56 1.0000 -0.555235 -15.1087 57 1.0000 -0.550881 -14.9902 58 1.0000 -0.533810 -14.5257 59 1.0000 -0.529018 -14.3953 60 1.0000 -0.527252 -14.3473 61 1.0000 -0.524862 -14.2822 62 1.0000 -0.513973 -13.9859 63 1.0000 -0.504861 -13.7380 64 1.0000 -0.503796 -13.7090 65 1.0000 -0.496175 -13.5016 66 1.0000 -0.495947 -13.4954 67 1.0000 -0.485245 -13.2042 68 1.0000 -0.483234 -13.1495 69 1.0000 -0.479835 -13.0570 70 1.0000 -0.471438 -12.8285 71 1.0000 -0.466503 -12.6942 72 1.0000 -0.456770 -12.4293 73 1.0000 -0.448670 -12.2089 74 1.0000 -0.447857 -12.1868 75 1.0000 -0.416210 -11.3256 76 1.0000 -0.405058 -11.0222 77 1.0000 -0.385636 -10.4937 78 1.0000 -0.380524 -10.3546 79 1.0000 -0.374151 -10.1812 80 0.0000 -0.225821 -6.1449 81 0.0000 -0.194077 -5.2811 82 0.0000 -0.177197 -4.8218 83 0.0000 -0.166479 -4.5301 84 0.0000 -0.155577 -4.2335 85 0.0000 -0.145904 -3.9702 86 0.0000 -0.077596 -2.1115 87 0.0000 -0.071779 -1.9532 88 0.0000 -0.070052 -1.9062 89 0.0000 -0.054543 -1.4842 90 0.0000 -0.044811 -1.2194 91 0.0000 -0.032863 -0.8943 92 0.0000 -0.027283 -0.7424 93 0.0000 -0.021879 -0.5954 94 0.0000 -0.021584 -0.5873 95 0.0000 -0.014557 -0.3961 96 0.0000 -0.007553 -0.2055 97 0.0000 -0.003769 -0.1026 98 0.0000 0.002458 0.0669 99 0.0000 0.015675 0.4266 100 0.0000 0.020153 0.5484 101 0.0000 0.036979 1.0063 102 0.0000 0.042124 1.1463 103 0.0000 0.049835 1.3561 104 0.0000 0.059738 1.6256 105 0.0000 0.075194 2.0461 106 0.0000 0.079600 2.1660 107 0.0000 0.080997 2.2040 108 0.0000 0.089164 2.4263 109 0.0000 0.103782 2.8241 110 0.0000 0.107792 2.9332 111 0.0000 0.111424 3.0320 112 0.0000 0.117779 3.2049 113 0.0000 0.121788 3.3140 114 0.0000 0.138047 3.7564 115 0.0000 0.141360 3.8466 116 0.0000 0.148086 4.0296 117 0.0000 0.163039 4.4365 118 0.0000 0.166639 4.5345 119 0.0000 0.168518 4.5856 120 0.0000 0.181518 4.9394 121 0.0000 0.184867 5.0305 122 0.0000 0.187753 5.1090 123 0.0000 0.196535 5.3480 124 0.0000 0.212364 5.7787 125 0.0000 0.213976 5.8226 126 0.0000 0.215795 5.8721 127 0.0000 0.228697 6.2232 128 0.0000 0.243977 6.6390 129 0.0000 0.245757 6.6874 130 0.0000 0.253852 6.9077 131 0.0000 0.268223 7.2987 132 0.0000 0.272340 7.4107 133 0.0000 0.286817 7.8047 134 0.0000 0.289716 7.8836 135 0.0000 0.295141 8.0312 136 0.0000 0.301461 8.2032 137 0.0000 0.308830 8.4037 138 0.0000 0.313480 8.5302 139 0.0000 0.319293 8.6884 140 0.0000 0.324427 8.8281 141 0.0000 0.326254 8.8778 142 0.0000 0.329930 8.9778 143 0.0000 0.332652 9.0519 144 0.0000 0.340680 9.2704 145 0.0000 0.347565 9.4577 146 0.0000 0.354325 9.6417 147 0.0000 0.361633 9.8405 148 0.0000 0.367288 9.9944 149 0.0000 0.384851 10.4723 150 0.0000 0.394775 10.7424 151 0.0000 0.401790 10.9333 152 0.0000 0.403247 10.9729 153 0.0000 0.409539 11.1441 154 0.0000 0.421443 11.4680 155 0.0000 0.428556 11.6616 156 0.0000 0.432516 11.7694 157 0.0000 0.448151 12.1948 158 0.0000 0.451628 12.2894 159 0.0000 0.467523 12.7220 160 0.0000 0.471432 12.8283 161 0.0000 0.483854 13.1663 162 0.0000 0.484890 13.1945 163 0.0000 0.491323 13.3696 164 0.0000 0.494288 13.4503 165 0.0000 0.498654 13.5691 166 0.0000 0.499271 13.5858 167 0.0000 0.506295 13.7770 168 0.0000 0.508871 13.8471 169 0.0000 0.510321 13.8865 170 0.0000 0.517776 14.0894 171 0.0000 0.522705 14.2235 172 0.0000 0.533763 14.5244 173 0.0000 0.534839 14.5537 174 0.0000 0.538026 14.6404 175 0.0000 0.544568 14.8185 176 0.0000 0.552263 15.0278 177 0.0000 0.554329 15.0841 178 0.0000 0.559676 15.2296 179 0.0000 0.564894 15.3715 180 0.0000 0.577440 15.7129 181 0.0000 0.583453 15.8766 182 0.0000 0.587078 15.9752 183 0.0000 0.593131 16.1399 184 0.0000 0.600739 16.3469 185 0.0000 0.602028 16.3820 186 0.0000 0.611583 16.6420 187 0.0000 0.621791 16.9198 188 0.0000 0.630865 17.1667 189 0.0000 0.639312 17.3966 190 0.0000 0.650081 17.6896 191 0.0000 0.663742 18.0613 192 0.0000 0.670408 18.2427 193 0.0000 0.672544 18.3009 194 0.0000 0.699838 19.0436 195 0.0000 0.702008 19.1026 196 0.0000 0.726662 19.7735 197 0.0000 0.739868 20.1328 198 0.0000 0.743839 20.2409 199 0.0000 0.757613 20.6157 200 0.0000 0.763656 20.7801 201 0.0000 0.768493 20.9117 202 0.0000 0.786497 21.4017 203 0.0000 0.791847 21.5472 204 0.0000 0.848642 23.0927 205 0.0000 0.860509 23.4156 206 0.0000 0.867569 23.6078 207 0.0000 0.897121 24.4119 208 0.0000 0.901821 24.5398 209 0.0000 0.930285 25.3143 210 0.0000 0.932456 25.3734 211 0.0000 0.936891 25.4941 212 0.0000 0.942989 25.6600 213 0.0000 0.984826 26.7985 214 0.0000 0.995129 27.0788 215 0.0000 1.002790 27.2873 216 0.0000 1.017560 27.6892 217 0.0000 1.023203 27.8428 218 0.0000 1.024534 27.8790 219 0.0000 1.044031 28.4095 220 0.0000 1.050496 28.5854 221 0.0000 1.053480 28.6666 222 0.0000 1.061071 28.8732 223 0.0000 1.068975 29.0883 224 0.0000 1.077002 29.3067 225 0.0000 1.081340 29.4248 226 0.0000 1.092283 29.7225 227 0.0000 1.098708 29.8974 228 0.0000 1.105337 30.0777 229 0.0000 1.114142 30.3173 230 0.0000 1.117231 30.4014 231 0.0000 1.125753 30.6333 232 0.0000 1.131381 30.7865 233 0.0000 1.138129 30.9701 234 0.0000 1.161177 31.5972 235 0.0000 1.182175 32.1686 236 0.0000 1.187124 32.3033 237 0.0000 1.223492 33.2929 238 0.0000 1.243213 33.8296 239 0.0000 1.247822 33.9550 240 0.0000 1.259934 34.2845 241 0.0000 1.268975 34.5306 242 0.0000 1.302517 35.4433 243 0.0000 1.321972 35.9727 244 0.0000 1.326226 36.0884 245 0.0000 1.348624 36.6979 246 0.0000 1.353618 36.8338 247 0.0000 1.365238 37.1500 248 0.0000 1.378258 37.5043 249 0.0000 1.383566 37.6488 250 0.0000 1.411403 38.4062 251 0.0000 1.452402 39.5219 252 0.0000 1.456972 39.6462 253 0.0000 1.483808 40.3765 254 0.0000 1.497783 40.7568 255 0.0000 1.500109 40.8200 256 0.0000 1.510024 41.0898 257 0.0000 1.511145 41.1203 258 0.0000 1.519668 41.3523 259 0.0000 1.522178 41.4206 260 0.0000 1.531966 41.6869 261 0.0000 1.540438 41.9174 262 0.0000 1.544382 42.0248 263 0.0000 1.550659 42.1956 264 0.0000 1.556173 42.3456 265 0.0000 1.567521 42.6544 266 0.0000 1.571927 42.7743 267 0.0000 1.586443 43.1693 268 0.0000 1.592499 43.3341 269 0.0000 1.598084 43.4861 270 0.0000 1.601406 43.5765 271 0.0000 1.602808 43.6146 272 0.0000 1.606880 43.7254 273 0.0000 1.610590 43.8264 274 0.0000 1.619662 44.0732 275 0.0000 1.627338 44.2821 276 0.0000 1.634921 44.4885 277 0.0000 1.645955 44.7887 278 0.0000 1.662901 45.2498 279 0.0000 1.686995 45.9055 280 0.0000 1.707732 46.4697 281 0.0000 1.716371 46.7048 282 0.0000 1.720407 46.8147 283 0.0000 1.732001 47.1302 284 0.0000 1.743893 47.4537 285 0.0000 1.756742 47.8034 286 0.0000 1.760109 47.8950 287 0.0000 1.763893 47.9980 288 0.0000 1.769503 48.1506 289 0.0000 1.777772 48.3756 290 0.0000 1.783105 48.5208 291 0.0000 1.789741 48.7013 292 0.0000 1.795136 48.8481 293 0.0000 1.796406 48.8827 294 0.0000 1.814347 49.3709 295 0.0000 1.817256 49.4501 296 0.0000 1.838120 50.0178 297 0.0000 1.845171 50.2097 298 0.0000 1.854747 50.4702 299 0.0000 1.875936 51.0468 300 0.0000 1.881289 51.1925 301 0.0000 1.886984 51.3475 302 0.0000 1.891238 51.4632 303 0.0000 1.908968 51.9457 304 0.0000 1.916725 52.1567 305 0.0000 1.923637 52.3448 306 0.0000 1.936903 52.7058 307 0.0000 1.943898 52.8962 308 0.0000 1.947184 52.9856 309 0.0000 1.956530 53.2399 310 0.0000 1.963546 53.4308 311 0.0000 1.965375 53.4806 312 0.0000 1.989643 54.1409 313 0.0000 1.995468 54.2994 314 0.0000 2.003732 54.5243 315 0.0000 2.029375 55.2221 316 0.0000 2.032491 55.3069 317 0.0000 2.048416 55.7402 318 0.0000 2.064277 56.1718 319 0.0000 2.074327 56.4453 320 0.0000 2.079614 56.5892 321 0.0000 2.094338 56.9898 322 0.0000 2.113405 57.5087 323 0.0000 2.117228 57.6127 324 0.0000 2.118898 57.6581 325 0.0000 2.144739 58.3613 326 0.0000 2.153327 58.5950 327 0.0000 2.175295 59.1928 328 0.0000 2.178821 59.2887 329 0.0000 2.191762 59.6409 330 0.0000 2.194395 59.7125 331 0.0000 2.200362 59.8749 332 0.0000 2.204441 59.9859 333 0.0000 2.253266 61.3145 334 0.0000 2.264252 61.6134 335 0.0000 2.279616 62.0315 336 0.0000 2.284077 62.1529 337 0.0000 2.295925 62.4753 338 0.0000 2.338318 63.6289 339 0.0000 2.351454 63.9863 340 0.0000 2.372778 64.5666 341 0.0000 2.380001 64.7631 342 0.0000 2.409941 65.5778 343 0.0000 2.414448 65.7005 344 0.0000 2.442422 66.4617 345 0.0000 2.457986 66.8852 346 0.0000 2.469865 67.2084 347 0.0000 2.484546 67.6079 348 0.0000 2.491402 67.7945 349 0.0000 2.510274 68.3080 350 0.0000 2.517702 68.5102 351 0.0000 2.536683 69.0267 352 0.0000 2.543964 69.2248 353 0.0000 2.559811 69.6560 354 0.0000 2.562257 69.7225 355 0.0000 2.570794 69.9549 356 0.0000 2.575638 70.0867 357 0.0000 2.620058 71.2954 358 0.0000 2.647035 72.0295 359 0.0000 2.670394 72.6651 360 0.0000 2.709486 73.7289 361 0.0000 2.724665 74.1419 362 0.0000 2.746930 74.7478 363 0.0000 2.767411 75.3051 364 0.0000 2.782745 75.7223 365 0.0000 2.818750 76.7021 366 0.0000 2.829262 76.9881 367 0.0000 2.872377 78.1613 368 0.0000 2.874613 78.2222 369 0.0000 2.887535 78.5738 370 0.0000 2.895195 78.7823 371 0.0000 2.902908 78.9921 372 0.0000 2.913562 79.2821 373 0.0000 2.917083 79.3779 374 0.0000 2.930377 79.7396 375 0.0000 2.936682 79.9112 376 0.0000 2.983095 81.1742 377 0.0000 2.988425 81.3192 378 0.0000 2.997079 81.5547 379 0.0000 3.045321 82.8674 380 0.0000 3.048734 82.9603 381 0.0000 3.057452 83.1975 382 0.0000 3.105212 84.4971 383 0.0000 3.155034 85.8528 384 0.0000 3.189862 86.8006 385 0.0000 3.210298 87.3567 386 0.0000 3.237001 88.0833 387 0.0000 3.278613 89.2156 388 0.0000 3.316278 90.2405 389 0.0000 3.370355 91.7120 390 0.0000 3.403945 92.6261 391 0.0000 3.427136 93.2571 392 0.0000 3.454873 94.0119 393 0.0000 3.462613 94.2225 394 0.0000 3.518368 95.7397 395 0.0000 3.527158 95.9789 396 0.0000 3.569270 97.1248 397 0.0000 3.579480 97.4026 398 0.0000 3.634433 98.8980 399 0.0000 3.692324 100.4732 400 0.0000 3.714086 101.0654 401 0.0000 3.752649 102.1148 402 0.0000 4.079434 111.0070 403 0.0000 21.961701 597.6083 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -24.590079 -669.1301 1 1.0000 -24.588653 -669.0913 2 1.0000 -24.584051 -668.9660 3 1.0000 -10.375312 -282.3266 4 1.0000 -10.234016 -278.4817 5 1.0000 -10.233722 -278.4737 6 1.0000 -10.232107 -278.4298 7 1.0000 -10.231805 -278.4216 8 1.0000 -10.222722 -278.1744 9 1.0000 -10.222574 -278.1704 10 1.0000 -10.216713 -278.0109 11 1.0000 -10.216527 -278.0058 12 1.0000 -10.211957 -277.8815 13 1.0000 -10.211896 -277.8798 14 1.0000 -10.211138 -277.8592 15 1.0000 -10.210153 -277.8324 16 1.0000 -10.210040 -277.8293 17 1.0000 -10.204476 -277.6779 18 1.0000 -10.188059 -277.2312 19 1.0000 -10.185994 -277.1750 20 1.0000 -10.183191 -277.0987 21 1.0000 -10.182809 -277.0883 22 1.0000 -10.181460 -277.0516 23 1.0000 -1.349577 -36.7238 24 1.0000 -1.256242 -34.1841 25 1.0000 -1.250880 -34.0382 26 1.0000 -1.029975 -28.0270 27 1.0000 -0.976231 -26.5646 28 1.0000 -0.967441 -26.3254 29 1.0000 -0.935592 -25.4588 30 1.0000 -0.907268 -24.6880 31 1.0000 -0.876597 -23.8534 32 1.0000 -0.873578 -23.7713 33 1.0000 -0.847950 -23.0739 34 1.0000 -0.840065 -22.8593 35 1.0000 -0.823583 -22.4108 36 1.0000 -0.774254 -21.0685 37 1.0000 -0.761912 -20.7327 38 1.0000 -0.727974 -19.8092 39 1.0000 -0.718073 -19.5398 40 1.0000 -0.716818 -19.5056 41 1.0000 -0.708963 -19.2919 42 1.0000 -0.695526 -18.9262 43 1.0000 -0.658162 -17.9095 44 1.0000 -0.656429 -17.8623 45 1.0000 -0.654200 -17.8017 46 1.0000 -0.652317 -17.7505 47 1.0000 -0.629044 -17.1172 48 1.0000 -0.623889 -16.9769 49 1.0000 -0.605373 -16.4730 50 1.0000 -0.595118 -16.1940 51 1.0000 -0.575965 -15.6728 52 1.0000 -0.574527 -15.6337 53 1.0000 -0.571812 -15.5598 54 1.0000 -0.560633 -15.2556 55 1.0000 -0.556240 -15.1361 56 1.0000 -0.553598 -15.0642 57 1.0000 -0.546335 -14.8665 58 1.0000 -0.533216 -14.5096 59 1.0000 -0.527987 -14.3673 60 1.0000 -0.526092 -14.3157 61 1.0000 -0.523083 -14.2338 62 1.0000 -0.505347 -13.7512 63 1.0000 -0.501951 -13.6588 64 1.0000 -0.499863 -13.6020 65 1.0000 -0.494860 -13.4658 66 1.0000 -0.494560 -13.4577 67 1.0000 -0.485087 -13.1999 68 1.0000 -0.481356 -13.0984 69 1.0000 -0.478226 -13.0132 70 1.0000 -0.469357 -12.7719 71 1.0000 -0.466383 -12.6909 72 1.0000 -0.456056 -12.4099 73 1.0000 -0.447544 -12.1783 74 1.0000 -0.432822 -11.7777 75 1.0000 -0.411568 -11.1993 76 1.0000 -0.401167 -10.9163 77 1.0000 -0.379777 -10.3343 78 1.0000 -0.374306 -10.1854 79 0.0000 -0.341247 -9.2858 80 0.0000 -0.211244 -5.7482 81 0.0000 -0.188363 -5.1256 82 0.0000 -0.170666 -4.6441 83 0.0000 -0.162229 -4.4145 84 0.0000 -0.151258 -4.1159 85 0.0000 -0.135316 -3.6821 86 0.0000 -0.076960 -2.0942 87 0.0000 -0.069422 -1.8891 88 0.0000 -0.067828 -1.8457 89 0.0000 -0.053387 -1.4527 90 0.0000 -0.042838 -1.1657 91 0.0000 -0.030776 -0.8375 92 0.0000 -0.026850 -0.7306 93 0.0000 -0.020968 -0.5706 94 0.0000 -0.020291 -0.5521 95 0.0000 -0.013991 -0.3807 96 0.0000 -0.004073 -0.1108 97 0.0000 -0.002379 -0.0647 98 0.0000 0.011536 0.3139 99 0.0000 0.016083 0.4376 100 0.0000 0.020615 0.5610 101 0.0000 0.038251 1.0409 102 0.0000 0.043320 1.1788 103 0.0000 0.050622 1.3775 104 0.0000 0.061393 1.6706 105 0.0000 0.077148 2.0993 106 0.0000 0.082429 2.2430 107 0.0000 0.083874 2.2823 108 0.0000 0.091179 2.4811 109 0.0000 0.104840 2.8528 110 0.0000 0.108497 2.9524 111 0.0000 0.113722 3.0945 112 0.0000 0.118121 3.2142 113 0.0000 0.124527 3.3885 114 0.0000 0.139801 3.8042 115 0.0000 0.142440 3.8760 116 0.0000 0.149159 4.0588 117 0.0000 0.164479 4.4757 118 0.0000 0.169060 4.6004 119 0.0000 0.169930 4.6240 120 0.0000 0.182931 4.9778 121 0.0000 0.187596 5.1047 122 0.0000 0.189026 5.1437 123 0.0000 0.199344 5.4244 124 0.0000 0.213818 5.8183 125 0.0000 0.215689 5.8692 126 0.0000 0.218001 5.9321 127 0.0000 0.231159 6.2901 128 0.0000 0.245048 6.6681 129 0.0000 0.246698 6.7130 130 0.0000 0.257088 6.9957 131 0.0000 0.268613 7.3093 132 0.0000 0.273314 7.4372 133 0.0000 0.291242 7.9251 134 0.0000 0.291569 7.9340 135 0.0000 0.296923 8.0797 136 0.0000 0.302534 8.2324 137 0.0000 0.312300 8.4981 138 0.0000 0.317212 8.6318 139 0.0000 0.321061 8.7365 140 0.0000 0.326988 8.8978 141 0.0000 0.328599 8.9416 142 0.0000 0.332834 9.0569 143 0.0000 0.333870 9.0851 144 0.0000 0.342441 9.3183 145 0.0000 0.349163 9.5012 146 0.0000 0.356919 9.7123 147 0.0000 0.367659 10.0045 148 0.0000 0.369569 10.0565 149 0.0000 0.386698 10.5226 150 0.0000 0.395689 10.7672 151 0.0000 0.403937 10.9917 152 0.0000 0.408175 11.1070 153 0.0000 0.411265 11.1911 154 0.0000 0.422821 11.5056 155 0.0000 0.429648 11.6913 156 0.0000 0.436056 11.8657 157 0.0000 0.451370 12.2824 158 0.0000 0.453252 12.3336 159 0.0000 0.468872 12.7587 160 0.0000 0.474210 12.9039 161 0.0000 0.485950 13.2234 162 0.0000 0.487689 13.2707 163 0.0000 0.493639 13.4326 164 0.0000 0.495763 13.4904 165 0.0000 0.499851 13.6016 166 0.0000 0.502464 13.6727 167 0.0000 0.508022 13.8240 168 0.0000 0.510806 13.8997 169 0.0000 0.512465 13.9449 170 0.0000 0.518628 14.1126 171 0.0000 0.524448 14.2710 172 0.0000 0.535346 14.5675 173 0.0000 0.538001 14.6398 174 0.0000 0.539863 14.6904 175 0.0000 0.546057 14.8590 176 0.0000 0.554656 15.0929 177 0.0000 0.556742 15.1497 178 0.0000 0.561483 15.2787 179 0.0000 0.566901 15.4261 180 0.0000 0.579965 15.7817 181 0.0000 0.584274 15.8989 182 0.0000 0.589791 16.0490 183 0.0000 0.594643 16.1811 184 0.0000 0.602298 16.3894 185 0.0000 0.603684 16.4271 186 0.0000 0.613776 16.7017 187 0.0000 0.624355 16.9896 188 0.0000 0.632901 17.2221 189 0.0000 0.641026 17.4432 190 0.0000 0.652565 17.7572 191 0.0000 0.665301 18.1038 192 0.0000 0.672975 18.3126 193 0.0000 0.675566 18.3831 194 0.0000 0.701821 19.0975 195 0.0000 0.703193 19.1348 196 0.0000 0.727661 19.8007 197 0.0000 0.742999 20.2180 198 0.0000 0.746225 20.3058 199 0.0000 0.759187 20.6585 200 0.0000 0.764720 20.8091 201 0.0000 0.769687 20.9442 202 0.0000 0.788850 21.4657 203 0.0000 0.794117 21.6090 204 0.0000 0.849461 23.1150 205 0.0000 0.861628 23.4461 206 0.0000 0.869389 23.6573 207 0.0000 0.899883 24.4871 208 0.0000 0.903570 24.5874 209 0.0000 0.931480 25.3469 210 0.0000 0.933388 25.3988 211 0.0000 0.940047 25.5800 212 0.0000 0.944029 25.6883 213 0.0000 0.985408 26.8143 214 0.0000 0.997447 27.1419 215 0.0000 1.003758 27.3137 216 0.0000 1.018625 27.7182 217 0.0000 1.024288 27.8723 218 0.0000 1.028051 27.9747 219 0.0000 1.045710 28.4552 220 0.0000 1.051981 28.6259 221 0.0000 1.058395 28.8004 222 0.0000 1.066286 29.0151 223 0.0000 1.072506 29.1844 224 0.0000 1.078611 29.3505 225 0.0000 1.083289 29.4778 226 0.0000 1.094978 29.7959 227 0.0000 1.101778 29.9809 228 0.0000 1.106765 30.1166 229 0.0000 1.115724 30.3604 230 0.0000 1.119463 30.4621 231 0.0000 1.128536 30.7090 232 0.0000 1.133421 30.8420 233 0.0000 1.139552 31.0088 234 0.0000 1.162610 31.6362 235 0.0000 1.185526 32.2598 236 0.0000 1.190161 32.3859 237 0.0000 1.223679 33.2980 238 0.0000 1.244994 33.8780 239 0.0000 1.249855 34.0103 240 0.0000 1.260739 34.3065 241 0.0000 1.269849 34.5544 242 0.0000 1.304371 35.4937 243 0.0000 1.322705 35.9926 244 0.0000 1.329895 36.1883 245 0.0000 1.348875 36.7048 246 0.0000 1.354336 36.8534 247 0.0000 1.366172 37.1754 248 0.0000 1.379633 37.5417 249 0.0000 1.385301 37.6960 250 0.0000 1.412213 38.4283 251 0.0000 1.454855 39.5886 252 0.0000 1.459121 39.7047 253 0.0000 1.485083 40.4112 254 0.0000 1.498769 40.7836 255 0.0000 1.501525 40.8586 256 0.0000 1.511870 41.1401 257 0.0000 1.512759 41.1643 258 0.0000 1.521142 41.3924 259 0.0000 1.524065 41.4719 260 0.0000 1.534315 41.7508 261 0.0000 1.543039 41.9882 262 0.0000 1.546467 42.0815 263 0.0000 1.552241 42.2386 264 0.0000 1.558190 42.4005 265 0.0000 1.569032 42.6955 266 0.0000 1.573550 42.8185 267 0.0000 1.588382 43.2221 268 0.0000 1.598151 43.4879 269 0.0000 1.600298 43.5463 270 0.0000 1.602634 43.6099 271 0.0000 1.605843 43.6972 272 0.0000 1.609613 43.7998 273 0.0000 1.613509 43.9058 274 0.0000 1.621631 44.1268 275 0.0000 1.628336 44.3093 276 0.0000 1.635682 44.5092 277 0.0000 1.646804 44.8118 278 0.0000 1.664935 45.3052 279 0.0000 1.688195 45.9381 280 0.0000 1.711035 46.5596 281 0.0000 1.718551 46.7642 282 0.0000 1.720904 46.8282 283 0.0000 1.733557 47.1725 284 0.0000 1.745030 47.4847 285 0.0000 1.758286 47.8454 286 0.0000 1.762758 47.9671 287 0.0000 1.765878 48.0520 288 0.0000 1.771740 48.2115 289 0.0000 1.779194 48.4143 290 0.0000 1.785589 48.5883 291 0.0000 1.793879 48.8139 292 0.0000 1.795850 48.8676 293 0.0000 1.797040 48.8999 294 0.0000 1.815222 49.3947 295 0.0000 1.817966 49.4694 296 0.0000 1.839843 50.0647 297 0.0000 1.846794 50.2538 298 0.0000 1.858296 50.5668 299 0.0000 1.876936 51.0740 300 0.0000 1.883178 51.2439 301 0.0000 1.891142 51.4606 302 0.0000 1.892761 51.5046 303 0.0000 1.912238 52.0346 304 0.0000 1.920447 52.2580 305 0.0000 1.926049 52.4105 306 0.0000 1.937994 52.7355 307 0.0000 1.944663 52.9170 308 0.0000 1.948020 53.0083 309 0.0000 1.958126 53.2833 310 0.0000 1.967015 53.5252 311 0.0000 1.968490 53.5653 312 0.0000 1.991101 54.1806 313 0.0000 1.998084 54.3706 314 0.0000 2.008134 54.6441 315 0.0000 2.031880 55.2903 316 0.0000 2.034296 55.3560 317 0.0000 2.050284 55.7911 318 0.0000 2.066649 56.2364 319 0.0000 2.075724 56.4833 320 0.0000 2.082405 56.6651 321 0.0000 2.098922 57.1146 322 0.0000 2.114308 57.5332 323 0.0000 2.120750 57.7086 324 0.0000 2.124202 57.8025 325 0.0000 2.145993 58.3954 326 0.0000 2.154668 58.6315 327 0.0000 2.177547 59.2541 328 0.0000 2.180041 59.3219 329 0.0000 2.196563 59.7715 330 0.0000 2.198331 59.8196 331 0.0000 2.204278 59.9815 332 0.0000 2.206494 60.0418 333 0.0000 2.255557 61.3768 334 0.0000 2.266426 61.6726 335 0.0000 2.281243 62.0758 336 0.0000 2.286717 62.2247 337 0.0000 2.298802 62.5536 338 0.0000 2.340510 63.6885 339 0.0000 2.352718 64.0207 340 0.0000 2.375934 64.6525 341 0.0000 2.384423 64.8835 342 0.0000 2.413291 65.6690 343 0.0000 2.418280 65.8047 344 0.0000 2.445931 66.5572 345 0.0000 2.462900 67.0189 346 0.0000 2.475739 67.3683 347 0.0000 2.487158 67.6790 348 0.0000 2.492495 67.8242 349 0.0000 2.513703 68.4013 350 0.0000 2.519953 68.5714 351 0.0000 2.538563 69.0778 352 0.0000 2.545491 69.2663 353 0.0000 2.561079 69.6905 354 0.0000 2.563164 69.7472 355 0.0000 2.572376 69.9979 356 0.0000 2.575762 70.0901 357 0.0000 2.621171 71.3257 358 0.0000 2.648554 72.0708 359 0.0000 2.672912 72.7336 360 0.0000 2.710502 73.7565 361 0.0000 2.726079 74.1804 362 0.0000 2.747829 74.7722 363 0.0000 2.767846 75.3169 364 0.0000 2.784354 75.7661 365 0.0000 2.820284 76.7438 366 0.0000 2.831774 77.0565 367 0.0000 2.872461 78.1636 368 0.0000 2.875448 78.2449 369 0.0000 2.888981 78.6132 370 0.0000 2.896025 78.8049 371 0.0000 2.903007 78.9948 372 0.0000 2.913677 79.2852 373 0.0000 2.917199 79.3810 374 0.0000 2.930554 79.7444 375 0.0000 2.936774 79.9137 376 0.0000 2.983264 81.1787 377 0.0000 2.988597 81.3239 378 0.0000 2.997376 81.5627 379 0.0000 3.045606 82.8751 380 0.0000 3.050411 83.0059 381 0.0000 3.058806 83.2344 382 0.0000 3.105466 84.5040 383 0.0000 3.155407 85.8630 384 0.0000 3.191734 86.8515 385 0.0000 3.210640 87.3660 386 0.0000 3.238395 88.1212 387 0.0000 3.279118 89.2293 388 0.0000 3.316578 90.2487 389 0.0000 3.371280 91.7372 390 0.0000 3.404031 92.6284 391 0.0000 3.428605 93.2971 392 0.0000 3.455332 94.0244 393 0.0000 3.462747 94.2261 394 0.0000 3.519693 95.7757 395 0.0000 3.527362 95.9844 396 0.0000 3.569582 97.1333 397 0.0000 3.580071 97.4187 398 0.0000 3.635843 98.9363 399 0.0000 3.693098 100.4943 400 0.0000 3.714169 101.0677 401 0.0000 3.752685 102.1158 402 0.0000 4.079599 111.0115 403 0.0000 21.961542 597.6039 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.144310 0.157116 1 C : 0.049988 0.117062 2 C : -0.283515 -0.031716 3 C : 0.137183 0.155924 4 C : 0.050352 0.115164 5 C : -0.013101 -0.074599 6 C : 0.058512 0.236949 7 C : 0.040875 -0.005185 8 C : 0.002078 0.048843 9 C : -0.016215 -0.074082 10 C : 0.059691 0.235313 11 C : 0.040987 -0.005860 12 C : 0.000447 0.049504 13 C : 0.121928 0.033393 14 C : -0.023114 -0.006322 15 C : 0.030166 0.017408 16 C : -0.133275 0.039353 17 C : 0.028049 -0.015082 18 C : 0.029996 0.034101 19 H : 0.012395 0.000019 20 H : 0.039780 -0.000897 21 H : 0.033711 0.000404 22 H : 0.017427 -0.001706 23 H : 0.033683 0.002305 24 H : 0.061496 -0.011348 25 H : 0.056540 -0.000809 26 H : 0.034360 -0.003228 27 H : 0.032234 -0.003208 28 H : 0.063200 -0.011416 29 H : 0.056188 -0.000836 30 H : 0.031881 0.002306 31 C : 0.561975 -0.002612 32 F : -0.151394 0.000407 33 H : 0.098065 0.000405 34 F : -0.153230 0.000910 35 F : -0.153654 0.002022 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.035424 s : 3.035424 pz : 0.933042 p : 2.775650 px : 0.875243 py : 0.967365 dz2 : 0.005773 d : 0.044616 dxz : 0.009614 dyz : 0.005240 dx2y2 : 0.011861 dxy : 0.012128 1 C s : 3.086894 s : 3.086894 pz : 0.919075 p : 2.819565 px : 0.939391 py : 0.961099 dz2 : 0.006521 d : 0.043553 dxz : 0.008037 dyz : 0.006417 dx2y2 : 0.012102 dxy : 0.010477 2 C s : 3.330468 s : 3.330468 pz : 0.995745 p : 2.839055 px : 0.914924 py : 0.928386 dz2 : 0.009335 d : 0.110576 dxz : 0.015163 dyz : 0.026279 dx2y2 : 0.028315 dxy : 0.031484 f0 : -0.000081 f : 0.003416 f+1 : 0.000210 f-1 : 0.000597 f+2 : 0.000490 f-2 : 0.000364 f+3 : 0.001329 f-3 : 0.000508 3 C s : 3.043874 s : 3.043874 pz : 0.916830 p : 2.774306 px : 0.877957 py : 0.979519 dz2 : 0.005967 d : 0.044636 dxz : 0.008734 dyz : 0.005579 dx2y2 : 0.011930 dxy : 0.012426 4 C s : 3.087947 s : 3.087947 pz : 0.951750 p : 2.818151 px : 0.920695 py : 0.945706 dz2 : 0.005579 d : 0.043550 dxz : 0.007637 dyz : 0.006701 dx2y2 : 0.013011 dxy : 0.010623 5 C s : 3.289249 s : 3.289249 pz : 0.918378 p : 2.690776 px : 0.958546 py : 0.813853 dz2 : 0.003915 d : 0.033075 dxz : 0.006652 dyz : 0.004204 dx2y2 : 0.009454 dxy : 0.008850 6 C s : 3.179424 s : 3.179424 pz : 0.881860 p : 2.728321 px : 0.912481 py : 0.933980 dz2 : 0.005216 d : 0.033743 dxz : 0.004579 dyz : 0.005963 dx2y2 : 0.009744 dxy : 0.008242 7 C s : 3.170448 s : 3.170448 pz : 0.911050 p : 2.755433 px : 0.935389 py : 0.908994 dz2 : 0.003420 d : 0.033244 dxz : 0.006501 dyz : 0.004400 dx2y2 : 0.008863 dxy : 0.010060 8 C s : 3.244922 s : 3.244922 pz : 0.929794 p : 2.720004 px : 0.917978 py : 0.872232 dz2 : 0.003706 d : 0.032996 dxz : 0.007135 dyz : 0.004054 dx2y2 : 0.008285 dxy : 0.009818 9 C s : 3.288259 s : 3.288259 pz : 0.909322 p : 2.694877 px : 0.965947 py : 0.819608 dz2 : 0.003605 d : 0.033078 dxz : 0.006329 dyz : 0.004269 dx2y2 : 0.009881 dxy : 0.008995 10 C s : 3.178324 s : 3.178324 pz : 0.876885 p : 2.728261 px : 0.914462 py : 0.936914 dz2 : 0.004385 d : 0.033724 dxz : 0.005182 dyz : 0.005795 dx2y2 : 0.010102 dxy : 0.008259 11 C s : 3.171158 s : 3.171158 pz : 0.925145 p : 2.754612 px : 0.923430 py : 0.906037 dz2 : 0.004310 d : 0.033243 dxz : 0.006358 dyz : 0.004458 dx2y2 : 0.008271 dxy : 0.009845 12 C s : 3.243538 s : 3.243538 pz : 0.902053 p : 2.723004 px : 0.937065 py : 0.883885 dz2 : 0.003554 d : 0.033011 dxz : 0.006626 dyz : 0.004142 dx2y2 : 0.008663 dxy : 0.010026 13 C s : 2.963111 s : 2.963111 pz : 0.922956 p : 2.870667 px : 0.971972 py : 0.975739 dz2 : 0.011360 d : 0.044293 dxz : 0.006469 dyz : 0.013207 dx2y2 : 0.007084 dxy : 0.006174 14 C s : 3.242661 s : 3.242661 pz : 0.827095 p : 2.746968 px : 0.969291 py : 0.950582 dz2 : 0.007578 d : 0.033486 dxz : 0.003119 dyz : 0.010533 dx2y2 : 0.005712 dxy : 0.006543 15 C s : 3.228239 s : 3.228239 pz : 0.905091 p : 2.708299 px : 0.926272 py : 0.876936 dz2 : 0.007836 d : 0.033296 dxz : 0.004578 dyz : 0.010846 dx2y2 : 0.004884 dxy : 0.005151 16 C s : 3.061554 s : 3.061554 pz : 1.025357 p : 3.032842 px : 1.000700 py : 1.006784 dz2 : 0.010586 d : 0.038879 dxz : 0.006041 dyz : 0.010727 dx2y2 : 0.006767 dxy : 0.004759 17 C s : 3.218779 s : 3.218779 pz : 0.872241 p : 2.719919 px : 0.934571 py : 0.913107 dz2 : 0.007345 d : 0.033253 dxz : 0.003169 dyz : 0.010541 dx2y2 : 0.005603 dxy : 0.006595 18 C s : 3.251449 s : 3.251449 pz : 0.897361 p : 2.684995 px : 0.964194 py : 0.823440 dz2 : 0.007565 d : 0.033560 dxz : 0.004419 dyz : 0.011670 dx2y2 : 0.004810 dxy : 0.005097 19 H s : 0.963621 s : 0.963621 pz : 0.014325 p : 0.023983 px : 0.005822 py : 0.003836 20 H s : 0.935811 s : 0.935811 pz : 0.009031 p : 0.024409 px : 0.004865 py : 0.010513 21 H s : 0.941813 s : 0.941813 pz : 0.014718 p : 0.024476 px : 0.005435 py : 0.004324 22 H s : 0.958592 s : 0.958592 pz : 0.009339 p : 0.023981 px : 0.005238 py : 0.009404 23 H s : 0.942213 s : 0.942213 pz : 0.007929 p : 0.024104 px : 0.004287 py : 0.011888 24 H s : 0.914723 s : 0.914723 pz : 0.005056 p : 0.023782 px : 0.015180 py : 0.003545 25 H s : 0.919441 s : 0.919441 pz : 0.004481 p : 0.024020 px : 0.010151 py : 0.009387 26 H s : 0.941626 s : 0.941626 pz : 0.007975 p : 0.024014 px : 0.003934 py : 0.012105 27 H s : 0.943738 s : 0.943738 pz : 0.006231 p : 0.024028 px : 0.005042 py : 0.012755 28 H s : 0.913043 s : 0.913043 pz : 0.003958 p : 0.023757 px : 0.015847 py : 0.003952 29 H s : 0.919787 s : 0.919787 pz : 0.007630 p : 0.024025 px : 0.008109 py : 0.008286 30 H s : 0.944015 s : 0.944015 pz : 0.005829 p : 0.024104 px : 0.005606 py : 0.012669 31 C s : 2.905068 s : 2.905068 pz : 0.730057 p : 2.345068 px : 0.715287 py : 0.899725 dz2 : 0.046579 d : 0.187889 dxz : 0.039356 dyz : 0.030139 dx2y2 : 0.035965 dxy : 0.035849 32 F s : 3.897765 s : 3.897765 pz : 1.467870 p : 5.245177 px : 1.888171 py : 1.889137 dz2 : 0.004372 d : 0.008452 dxz : 0.001781 dyz : 0.002030 dx2y2 : 0.000141 dxy : 0.000128 33 H s : 0.869044 s : 0.869044 pz : 0.023335 p : 0.032892 px : 0.005493 py : 0.004063 34 F s : 3.899054 s : 3.899054 pz : 1.803419 p : 5.245733 px : 1.705453 py : 1.736861 dz2 : 0.001089 d : 0.008443 dxz : 0.001714 dyz : 0.001526 dx2y2 : 0.001575 dxy : 0.002540 35 F s : 3.900876 s : 3.900876 pz : 1.858551 p : 5.244437 px : 1.535373 py : 1.850512 dz2 : 0.001119 d : 0.008342 dxz : 0.001974 dyz : 0.000394 dx2y2 : 0.002568 dxy : 0.002287 SPIN 0 C s : 0.015458 s : 0.015458 pz : 0.075979 p : 0.141555 px : 0.022414 py : 0.043162 dz2 : 0.000232 d : 0.000103 dxz : -0.000190 dyz : -0.000008 dx2y2 : 0.000114 dxy : -0.000045 1 C s : 0.012509 s : 0.012509 pz : 0.076132 p : 0.102912 px : 0.005616 py : 0.021164 dz2 : 0.000146 d : 0.001641 dxz : 0.000980 dyz : -0.000026 dx2y2 : 0.000325 dxy : 0.000216 2 C s : -0.010640 s : -0.010640 pz : -0.007932 p : -0.021770 px : -0.007056 py : -0.006782 dz2 : 0.000249 d : 0.000410 dxz : 0.001568 dyz : -0.000379 dx2y2 : -0.000340 dxy : -0.000689 f0 : 0.000040 f : 0.000284 f+1 : 0.000088 f-1 : -0.000000 f+2 : -0.000007 f-2 : 0.000042 f+3 : 0.000107 f-3 : 0.000013 3 C s : 0.015426 s : 0.015426 pz : 0.085430 p : 0.140404 px : 0.011557 py : 0.043417 dz2 : 0.000245 d : 0.000094 dxz : -0.000188 dyz : -0.000067 dx2y2 : 0.000082 dxy : 0.000022 4 C s : 0.012422 s : 0.012422 pz : 0.076178 p : 0.101093 px : 0.002685 py : 0.022230 dz2 : 0.000503 d : 0.001649 dxz : 0.000864 dyz : -0.000081 dx2y2 : 0.000068 dxy : 0.000295 5 C s : -0.012839 s : -0.012839 pz : -0.035263 p : -0.063885 px : -0.011124 py : -0.017499 dz2 : 0.000704 d : 0.002125 dxz : 0.000695 dyz : 0.000050 dx2y2 : 0.000041 dxy : 0.000635 6 C s : 0.027445 s : 0.027445 pz : 0.141847 p : 0.210037 px : 0.018271 py : 0.049919 dz2 : -0.000226 d : -0.000532 dxz : -0.000072 dyz : -0.000230 dx2y2 : 0.000053 dxy : -0.000058 7 C s : -0.004621 s : -0.004621 pz : 0.004552 p : -0.002069 px : -0.002685 py : -0.003936 dz2 : 0.000167 d : 0.001505 dxz : 0.000558 dyz : 0.000319 dx2y2 : 0.000404 dxy : 0.000057 8 C s : 0.001710 s : 0.001710 pz : 0.030821 p : 0.046541 px : 0.003537 py : 0.012183 dz2 : 0.000451 d : 0.000592 dxz : 0.000063 dyz : -0.000088 dx2y2 : -0.000062 dxy : 0.000227 9 C s : -0.012756 s : -0.012756 pz : -0.033465 p : -0.063437 px : -0.012150 py : -0.017822 dz2 : 0.000058 d : 0.002111 dxz : 0.001129 dyz : 0.000259 dx2y2 : 0.000250 dxy : 0.000415 10 C s : 0.027283 s : 0.027283 pz : 0.137289 p : 0.208563 px : 0.020415 py : 0.050859 dz2 : -0.000113 d : -0.000533 dxz : -0.000129 dyz : -0.000272 dx2y2 : -0.000006 dxy : -0.000013 11 C s : -0.004697 s : -0.004697 pz : 0.003329 p : -0.002662 px : -0.002324 py : -0.003668 dz2 : 0.000905 d : 0.001499 dxz : 0.000143 dyz : 0.000074 dx2y2 : 0.000072 dxy : 0.000305 12 C s : 0.001876 s : 0.001876 pz : 0.034055 p : 0.047051 px : 0.001181 py : 0.011815 dz2 : -0.000060 d : 0.000577 dxz : 0.000378 dyz : 0.000085 dx2y2 : 0.000129 dxy : 0.000045 13 C s : 0.003344 s : 0.003344 pz : 0.002872 p : 0.029906 px : 0.025258 py : 0.001776 dz2 : 0.000004 d : 0.000142 dxz : 0.000037 dyz : 0.000014 dx2y2 : -0.000024 dxy : 0.000112 14 C s : -0.001954 s : -0.001954 pz : -0.001220 p : -0.004642 px : -0.001901 py : -0.001521 dz2 : 0.000003 d : 0.000274 dxz : 0.000028 dyz : 0.000022 dx2y2 : -0.000001 dxy : 0.000223 15 C s : 0.001459 s : 0.001459 pz : 0.000813 p : 0.015783 px : 0.014535 py : 0.000435 dz2 : 0.000041 d : 0.000166 dxz : 0.000109 dyz : 0.000006 dx2y2 : -0.000002 dxy : 0.000013 16 C s : 0.004165 s : 0.004165 pz : 0.004029 p : 0.035191 px : 0.029452 py : 0.001710 dz2 : 0.000015 d : -0.000003 dxz : 0.000031 dyz : 0.000002 dx2y2 : -0.000031 dxy : -0.000019 17 C s : -0.003118 s : -0.003118 pz : -0.002033 p : -0.012370 px : -0.008195 py : -0.002142 dz2 : 0.000009 d : 0.000406 dxz : 0.000021 dyz : 0.000027 dx2y2 : 0.000008 dxy : 0.000341 18 C s : 0.004085 s : 0.004085 pz : 0.002491 p : 0.029986 px : 0.026235 py : 0.001259 dz2 : 0.000029 d : 0.000031 dxz : 0.000071 dyz : -0.000001 dx2y2 : -0.000034 dxy : -0.000034 19 H s : 0.000027 s : 0.000027 pz : -0.000001 p : -0.000008 px : -0.000005 py : -0.000002 20 H s : -0.000969 s : -0.000969 pz : 0.000005 p : 0.000073 px : 0.000067 py : 0.000001 21 H s : 0.000447 s : 0.000447 pz : -0.000005 p : -0.000043 px : -0.000036 py : -0.000002 22 H s : -0.001765 s : -0.001765 pz : 0.000011 p : 0.000058 px : 0.000047 py : 0.000001 23 H s : 0.002516 s : 0.002516 pz : -0.000146 p : -0.000212 px : -0.000017 py : -0.000050 24 H s : -0.012331 s : -0.012331 pz : 0.000698 p : 0.000983 px : 0.000101 py : 0.000183 25 H s : -0.000853 s : -0.000853 pz : 0.000040 p : 0.000043 px : 0.000002 py : 0.000001 26 H s : -0.003482 s : -0.003482 pz : 0.000190 p : 0.000254 px : -0.000007 py : 0.000071 27 H s : -0.003461 s : -0.003461 pz : 0.000172 p : 0.000252 px : 0.000010 py : 0.000070 28 H s : -0.012405 s : -0.012405 pz : 0.000678 p : 0.000989 px : 0.000129 py : 0.000182 29 H s : -0.000884 s : -0.000884 pz : 0.000053 p : 0.000049 px : -0.000003 py : -0.000001 30 H s : 0.002520 s : 0.002520 pz : -0.000152 p : -0.000214 px : -0.000012 py : -0.000050 31 C s : -0.001126 s : -0.001126 pz : -0.000293 p : -0.001604 px : -0.000278 py : -0.001033 dz2 : 0.000012 d : 0.000118 dxz : -0.000003 dyz : 0.000006 dx2y2 : 0.000000 dxy : 0.000102 32 F s : 0.000009 s : 0.000009 pz : 0.000067 p : 0.000399 px : 0.000235 py : 0.000096 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 33 H s : 0.000442 s : 0.000442 pz : -0.000028 p : -0.000038 px : 0.000003 py : -0.000012 34 F s : 0.000021 s : 0.000021 pz : 0.000028 p : 0.000890 px : 0.000173 py : 0.000690 dz2 : 0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 35 F s : 0.000011 s : 0.000011 pz : 0.000138 p : 0.002013 px : 0.000140 py : 0.001736 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.269472 0.125687 1 C : 0.054776 0.108805 2 C : -0.994152 0.007487 3 C : 0.268452 0.124903 4 C : 0.053917 0.107313 5 C : 0.017597 -0.039941 6 C : 0.071827 0.191964 7 C : 0.016560 0.012183 8 C : 0.020365 0.052813 9 C : 0.017650 -0.039657 10 C : 0.071465 0.190695 11 C : 0.016264 0.011507 12 C : 0.020065 0.053136 13 C : 0.209216 0.027299 14 C : 0.006310 -0.000935 15 C : 0.020651 0.016467 16 C : -0.060723 0.031729 17 C : 0.009693 -0.007632 18 C : 0.018616 0.028939 19 H : 0.048436 -0.000091 20 H : 0.053613 -0.000172 21 H : 0.051171 -0.000041 22 H : 0.046042 -0.000509 23 H : 0.059913 -0.000042 24 H : 0.059863 -0.001391 25 H : 0.059404 -0.000357 26 H : 0.053264 -0.000833 27 H : 0.053067 -0.000828 28 H : 0.060098 -0.001393 29 H : 0.059335 -0.000359 30 H : 0.059504 -0.000046 31 C : 0.148451 -0.000173 32 F : -0.039450 0.000445 33 H : 0.207234 -0.000117 34 F : -0.040651 0.000982 35 F : -0.047314 0.002163 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.771919 s : 2.771919 pz : 0.890944 p : 2.845198 px : 1.007108 py : 0.947146 dz2 : 0.013470 d : 0.113411 dxz : 0.022196 dyz : 0.013191 dx2y2 : 0.033472 dxy : 0.031083 1 C s : 2.840323 s : 2.840323 pz : 0.943684 p : 2.992694 px : 1.034796 py : 1.014215 dz2 : 0.013803 d : 0.112206 dxz : 0.020044 dyz : 0.015928 dx2y2 : 0.033831 dxy : 0.028601 2 C s : 2.951401 s : 2.951401 pz : 1.167831 p : 3.445808 px : 1.130198 py : 1.147779 dz2 : 0.104471 d : 0.535235 dxz : 0.080456 dyz : 0.084818 dx2y2 : 0.115953 dxy : 0.149537 f0 : 0.007720 f : 0.061708 f+1 : 0.005967 f-1 : 0.006902 f+2 : 0.008820 f-2 : 0.010065 f+3 : 0.012582 f-3 : 0.009653 3 C s : 2.771606 s : 2.771606 pz : 0.896535 p : 2.846510 px : 1.007303 py : 0.942673 dz2 : 0.012335 d : 0.113432 dxz : 0.021180 dyz : 0.015998 dx2y2 : 0.034386 dxy : 0.029534 4 C s : 2.840380 s : 2.840380 pz : 0.941395 p : 2.993537 px : 1.037207 py : 1.014934 dz2 : 0.012686 d : 0.112166 dxz : 0.017769 dyz : 0.016874 dx2y2 : 0.035705 dxy : 0.029131 5 C s : 2.854150 s : 2.854150 pz : 0.977038 p : 3.039570 px : 1.036750 py : 1.025783 dz2 : 0.008850 d : 0.088683 dxz : 0.017176 dyz : 0.010798 dx2y2 : 0.026118 dxy : 0.025740 6 C s : 2.876567 s : 2.876567 pz : 0.904655 p : 2.964340 px : 1.048110 py : 1.011574 dz2 : 0.011164 d : 0.087267 dxz : 0.011252 dyz : 0.015923 dx2y2 : 0.026251 dxy : 0.022677 7 C s : 2.866279 s : 2.866279 pz : 0.954692 p : 3.028960 px : 1.056272 py : 1.017996 dz2 : 0.007786 d : 0.088201 dxz : 0.015873 dyz : 0.011162 dx2y2 : 0.025199 dxy : 0.028182 8 C s : 2.862387 s : 2.862387 pz : 0.960046 p : 3.028836 px : 1.054607 py : 1.014184 dz2 : 0.008584 d : 0.088412 dxz : 0.017931 dyz : 0.010433 dx2y2 : 0.024136 dxy : 0.027328 9 C s : 2.854300 s : 2.854300 pz : 0.976216 p : 3.039373 px : 1.038363 py : 1.024794 dz2 : 0.008079 d : 0.088677 dxz : 0.016259 dyz : 0.010560 dx2y2 : 0.027284 dxy : 0.026495 10 C s : 2.876487 s : 2.876487 pz : 0.905909 p : 2.964808 px : 1.047535 py : 1.011365 dz2 : 0.009509 d : 0.087240 dxz : 0.012336 dyz : 0.015225 dx2y2 : 0.027072 dxy : 0.023098 11 C s : 2.866339 s : 2.866339 pz : 0.954585 p : 3.029198 px : 1.057073 py : 1.017540 dz2 : 0.009654 d : 0.088200 dxz : 0.016003 dyz : 0.011958 dx2y2 : 0.023703 dxy : 0.026882 12 C s : 2.862452 s : 2.862452 pz : 0.964026 p : 3.029077 px : 1.052922 py : 1.012129 dz2 : 0.007985 d : 0.088405 dxz : 0.016669 dyz : 0.010413 dx2y2 : 0.025289 dxy : 0.028049 13 C s : 2.766575 s : 2.766575 pz : 1.032766 p : 2.910725 px : 0.915910 py : 0.962049 dz2 : 0.029709 d : 0.113484 dxz : 0.014909 dyz : 0.038216 dx2y2 : 0.015793 dxy : 0.014857 14 C s : 2.853552 s : 2.853552 pz : 1.029838 p : 3.051091 px : 0.973930 py : 1.047323 dz2 : 0.021127 d : 0.089048 dxz : 0.006636 dyz : 0.030489 dx2y2 : 0.016367 dxy : 0.014429 15 C s : 2.860330 s : 2.860330 pz : 1.038730 p : 3.029165 px : 0.932248 py : 1.058186 dz2 : 0.022217 d : 0.089854 dxz : 0.010346 dyz : 0.032376 dx2y2 : 0.013596 dxy : 0.011320 16 C s : 2.867735 s : 2.867735 pz : 1.076414 p : 3.089012 px : 0.973946 py : 1.038652 dz2 : 0.029485 d : 0.103975 dxz : 0.013774 dyz : 0.032197 dx2y2 : 0.018089 dxy : 0.010431 17 C s : 2.858368 s : 2.858368 pz : 1.042606 p : 3.041929 px : 0.945279 py : 1.054045 dz2 : 0.021125 d : 0.090010 dxz : 0.006656 dyz : 0.030641 dx2y2 : 0.016788 dxy : 0.014800 18 C s : 2.852795 s : 2.852795 pz : 1.028835 p : 3.039314 px : 0.960082 py : 1.050398 dz2 : 0.021791 d : 0.089274 dxz : 0.009999 dyz : 0.033143 dx2y2 : 0.013460 dxy : 0.010881 19 H s : 0.882216 s : 0.882216 pz : 0.040134 p : 0.069348 px : 0.016924 py : 0.012290 20 H s : 0.875590 s : 0.875590 pz : 0.026400 p : 0.070797 px : 0.014242 py : 0.030156 21 H s : 0.877849 s : 0.877849 pz : 0.041691 p : 0.070979 px : 0.015913 py : 0.013375 22 H s : 0.884347 s : 0.884347 pz : 0.026821 p : 0.069611 px : 0.015178 py : 0.027613 23 H s : 0.870034 s : 0.870034 pz : 0.022754 p : 0.070053 px : 0.013195 py : 0.034104 24 H s : 0.870468 s : 0.870468 pz : 0.015130 p : 0.069670 px : 0.043010 py : 0.011529 25 H s : 0.870890 s : 0.870890 pz : 0.013587 p : 0.069706 px : 0.028763 py : 0.027356 26 H s : 0.876428 s : 0.876428 pz : 0.022874 p : 0.070308 px : 0.012898 py : 0.034536 27 H s : 0.876624 s : 0.876624 pz : 0.018022 p : 0.070309 px : 0.015946 py : 0.036341 28 H s : 0.870228 s : 0.870228 pz : 0.012079 p : 0.069674 px : 0.044926 py : 0.012669 29 H s : 0.870982 s : 0.870982 pz : 0.022019 p : 0.069683 px : 0.023299 py : 0.024365 30 H s : 0.870421 s : 0.870421 pz : 0.017429 p : 0.070075 px : 0.016474 py : 0.036173 31 C s : 2.843496 s : 2.843496 pz : 0.816827 p : 2.614373 px : 0.815657 py : 0.981888 dz2 : 0.102841 d : 0.393681 dxz : 0.078488 dyz : 0.058931 dx2y2 : 0.080736 dxy : 0.072685 32 F s : 3.728890 s : 3.728890 pz : 1.526993 p : 5.297007 px : 1.886197 py : 1.883817 dz2 : 0.008116 d : 0.013553 dxz : 0.002242 dyz : 0.002878 dx2y2 : 0.000173 dxy : 0.000143 33 H s : 0.729152 s : 0.729152 pz : 0.035749 p : 0.063614 px : 0.014797 py : 0.013068 34 F s : 3.730226 s : 3.730226 pz : 1.813626 p : 5.296902 px : 1.730870 py : 1.752407 dz2 : 0.001515 d : 0.013522 dxz : 0.002948 dyz : 0.002505 dx2y2 : 0.002026 dxy : 0.004529 35 F s : 3.735454 s : 3.735454 pz : 1.863839 p : 5.298487 px : 1.583370 py : 1.851278 dz2 : 0.001862 d : 0.013373 dxz : 0.002977 dyz : 0.000536 dx2y2 : 0.004317 dxy : 0.003681 SPIN 0 C s : 0.003408 s : 0.003408 pz : 0.068928 p : 0.121962 px : 0.013973 py : 0.039060 dz2 : 0.000643 d : 0.000318 dxz : -0.000371 dyz : 0.000148 dx2y2 : 0.000124 dxy : -0.000227 1 C s : 0.001819 s : 0.001819 pz : 0.073942 p : 0.102978 px : 0.006792 py : 0.022245 dz2 : 0.000431 d : 0.004007 dxz : 0.002198 dyz : 0.000125 dx2y2 : 0.000812 dxy : 0.000442 2 C s : -0.001229 s : -0.001229 pz : -0.001782 p : -0.006171 px : -0.002517 py : -0.001873 dz2 : 0.002192 d : 0.011701 dxz : 0.007880 dyz : 0.000251 dx2y2 : 0.000953 dxy : 0.000425 f0 : 0.000312 f : 0.003186 f+1 : 0.000702 f-1 : 0.000144 f+2 : 0.000071 f-2 : 0.000691 f+3 : 0.001038 f-3 : 0.000228 3 C s : 0.003349 s : 0.003349 pz : 0.076609 p : 0.121250 px : 0.005187 py : 0.039454 dz2 : 0.000706 d : 0.000304 dxz : -0.000438 dyz : 0.000099 dx2y2 : 0.000095 dxy : -0.000158 4 C s : 0.001774 s : 0.001774 pz : 0.073692 p : 0.101514 px : 0.005053 py : 0.022770 dz2 : 0.001135 d : 0.004025 dxz : 0.002004 dyz : 0.000030 dx2y2 : 0.000255 dxy : 0.000601 5 C s : -0.002558 s : -0.002558 pz : -0.026604 p : -0.042703 px : -0.005242 py : -0.010857 dz2 : 0.001599 d : 0.005321 dxz : 0.001636 dyz : 0.000172 dx2y2 : 0.000291 dxy : 0.001623 6 C s : 0.005829 s : 0.005829 pz : 0.130193 p : 0.187452 px : 0.012831 py : 0.044428 dz2 : -0.000441 d : -0.001317 dxz : -0.000190 dyz : -0.000339 dx2y2 : -0.000097 dxy : -0.000249 7 C s : -0.000765 s : -0.000765 pz : 0.008297 p : 0.009292 px : 0.000046 py : 0.000949 dz2 : 0.000400 d : 0.003656 dxz : 0.001286 dyz : 0.000776 dx2y2 : 0.000962 dxy : 0.000232 8 C s : 0.000858 s : 0.000858 pz : 0.032984 p : 0.050438 px : 0.003613 py : 0.013840 dz2 : 0.000928 d : 0.001518 dxz : 0.000285 dyz : -0.000052 dx2y2 : -0.000126 dxy : 0.000482 9 C s : -0.002540 s : -0.002540 pz : -0.025802 p : -0.042401 px : -0.005527 py : -0.011073 dz2 : 0.000213 d : 0.005284 dxz : 0.002625 dyz : 0.000566 dx2y2 : 0.000687 dxy : 0.001193 10 C s : 0.005794 s : 0.005794 pz : 0.126840 p : 0.186220 px : 0.014470 py : 0.044910 dz2 : -0.000212 d : -0.001318 dxz : -0.000305 dyz : -0.000408 dx2y2 : -0.000219 dxy : -0.000174 11 C s : -0.000782 s : -0.000782 pz : 0.007675 p : 0.008645 px : -0.000059 py : 0.001028 dz2 : 0.001952 d : 0.003643 dxz : 0.000436 dyz : 0.000290 dx2y2 : 0.000246 dxy : 0.000719 12 C s : 0.000875 s : 0.000875 pz : 0.035040 p : 0.050779 px : 0.001873 py : 0.013865 dz2 : -0.000059 d : 0.001482 dxz : 0.000901 dyz : 0.000256 dx2y2 : 0.000221 dxy : 0.000163 13 C s : 0.000660 s : 0.000660 pz : 0.002382 p : 0.026288 px : 0.023197 py : 0.000709 dz2 : 0.000025 d : 0.000351 dxz : 0.000117 dyz : 0.000017 dx2y2 : -0.000021 dxy : 0.000213 14 C s : -0.000267 s : -0.000267 pz : -0.000251 p : -0.001365 px : -0.000663 py : -0.000452 dz2 : 0.000021 d : 0.000697 dxz : 0.000068 dyz : 0.000075 dx2y2 : 0.000014 dxy : 0.000520 15 C s : 0.000303 s : 0.000303 pz : 0.001281 p : 0.015764 px : 0.014180 py : 0.000303 dz2 : 0.000101 d : 0.000401 dxz : 0.000238 dyz : 0.000007 dx2y2 : 0.000012 dxy : 0.000043 16 C s : 0.000894 s : 0.000894 pz : 0.003234 p : 0.030861 px : 0.026862 py : 0.000766 dz2 : 0.000021 d : -0.000027 dxz : 0.000065 dyz : -0.000028 dx2y2 : -0.000034 dxy : -0.000051 17 C s : -0.000493 s : -0.000493 pz : -0.000982 p : -0.008145 px : -0.006396 py : -0.000767 dz2 : 0.000038 d : 0.001006 dxz : 0.000061 dyz : 0.000102 dx2y2 : 0.000036 dxy : 0.000768 18 C s : 0.000732 s : 0.000732 pz : 0.002410 p : 0.028132 px : 0.025106 py : 0.000616 dz2 : 0.000068 d : 0.000076 dxz : 0.000165 dyz : -0.000031 dx2y2 : -0.000043 dxy : -0.000083 19 H s : -0.000034 s : -0.000034 pz : -0.000009 p : -0.000057 px : -0.000033 py : -0.000015 20 H s : -0.000491 s : -0.000491 pz : 0.000048 p : 0.000319 px : 0.000244 py : 0.000026 21 H s : 0.000172 s : 0.000172 pz : -0.000042 p : -0.000214 px : -0.000148 py : -0.000023 22 H s : -0.000922 s : -0.000922 pz : 0.000074 p : 0.000412 px : 0.000282 py : 0.000056 23 H s : 0.001046 s : 0.001046 pz : -0.000651 p : -0.001088 px : -0.000164 py : -0.000272 24 H s : -0.005700 s : -0.005700 pz : 0.002592 p : 0.004310 px : 0.000872 py : 0.000846 25 H s : -0.000460 s : -0.000460 pz : 0.000097 p : 0.000103 px : -0.000018 py : 0.000024 26 H s : -0.001858 s : -0.001858 pz : 0.000661 p : 0.001026 px : -0.000008 py : 0.000373 27 H s : -0.001844 s : -0.001844 pz : 0.000586 p : 0.001016 px : 0.000055 py : 0.000374 28 H s : -0.005734 s : -0.005734 pz : 0.002579 p : 0.004341 px : 0.000908 py : 0.000853 29 H s : -0.000475 s : -0.000475 pz : 0.000134 p : 0.000117 px : -0.000037 py : 0.000019 30 H s : 0.001052 s : 0.001052 pz : -0.000650 p : -0.001098 px : -0.000168 py : -0.000280 31 C s : -0.000260 s : -0.000260 pz : -0.000042 p : -0.000207 px : 0.000327 py : -0.000492 dz2 : 0.000031 d : 0.000294 dxz : -0.000001 dyz : 0.000025 dx2y2 : 0.000030 dxy : 0.000208 32 F s : 0.000003 s : 0.000003 pz : 0.000058 p : 0.000444 px : 0.000274 py : 0.000112 dz2 : -0.000001 d : -0.000002 dxz : -0.000000 dyz : -0.000002 dx2y2 : -0.000000 dxy : 0.000000 33 H s : 0.000068 s : 0.000068 pz : -0.000053 p : -0.000185 px : -0.000090 py : -0.000042 34 F s : 0.000020 s : 0.000020 pz : 0.000030 p : 0.000964 px : 0.000195 py : 0.000738 dz2 : 0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 35 F s : 0.000061 s : 0.000061 pz : 0.000142 p : 0.002104 px : 0.000125 py : 0.001837 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000002 ***************************** * 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 5.8557 6.0000 0.1443 3.7965 3.7785 0.0180 1 C 5.9500 6.0000 0.0500 3.8053 3.7925 0.0128 2 C 6.2835 6.0000 -0.2835 4.2704 4.2701 0.0003 3 C 5.8628 6.0000 0.1372 3.8003 3.7826 0.0177 4 C 5.9496 6.0000 0.0504 3.8042 3.7918 0.0124 5 C 6.0131 6.0000 -0.0131 3.7979 3.7955 0.0024 6 C 5.9415 6.0000 0.0585 3.7924 3.7542 0.0383 7 C 5.9591 6.0000 0.0409 3.8235 3.8232 0.0004 8 C 5.9979 6.0000 0.0021 3.8147 3.8120 0.0027 9 C 6.0162 6.0000 -0.0162 3.7984 3.7961 0.0024 10 C 5.9403 6.0000 0.0597 3.7966 3.7589 0.0377 11 C 5.9590 6.0000 0.0410 3.8215 3.8212 0.0004 12 C 5.9996 6.0000 0.0004 3.8157 3.8129 0.0028 13 C 5.8781 6.0000 0.1219 3.7727 3.7719 0.0008 14 C 6.0231 6.0000 -0.0231 3.8315 3.8314 0.0000 15 C 5.9698 6.0000 0.0302 3.8876 3.8873 0.0003 16 C 6.1333 6.0000 -0.1333 3.7765 3.7754 0.0011 17 C 5.9720 6.0000 0.0280 3.8692 3.8691 0.0001 18 C 5.9700 6.0000 0.0300 3.7786 3.7777 0.0009 19 H 0.9876 1.0000 0.0124 0.9858 0.9858 0.0000 20 H 0.9602 1.0000 0.0398 0.9994 0.9994 0.0000 21 H 0.9663 1.0000 0.0337 1.0015 1.0015 0.0000 22 H 0.9826 1.0000 0.0174 0.9863 0.9863 0.0000 23 H 0.9663 1.0000 0.0337 0.9893 0.9893 0.0000 24 H 0.9385 1.0000 0.0615 0.9812 0.9810 0.0002 25 H 0.9435 1.0000 0.0565 0.9822 0.9822 0.0000 26 H 0.9656 1.0000 0.0344 0.9890 0.9890 0.0000 27 H 0.9678 1.0000 0.0322 0.9892 0.9892 0.0000 28 H 0.9368 1.0000 0.0632 0.9808 0.9807 0.0002 29 H 0.9438 1.0000 0.0562 0.9823 0.9823 0.0000 30 H 0.9681 1.0000 0.0319 0.9894 0.9894 0.0000 31 C 5.4380 6.0000 0.5620 4.4211 4.4211 0.0000 32 F 9.1514 9.0000 -0.1514 1.2128 1.2128 0.0000 33 H 0.9019 1.0000 0.0981 0.9675 0.9675 0.0000 34 F 9.1532 9.0000 -0.1532 1.2073 1.2073 0.0000 35 F 9.1537 9.0000 -0.1537 1.2050 1.2050 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1968 B( 0-C , 2-C ) : 1.0071 B( 0-C , 5-C ) : 1.3970 B( 1-C , 4-C ) : 1.2136 B( 1-C , 8-C ) : 1.2331 B( 2-C , 3-C ) : 1.0093 B( 2-C , 13-C ) : 1.0519 B( 2-C , 33-H ) : 0.9317 B( 3-C , 4-C ) : 1.1962 B( 3-C , 9-C ) : 1.3949 B( 4-C , 12-C ) : 1.2369 B( 5-C , 6-C ) : 1.3094 B( 5-C , 30-H ) : 1.0020 B( 6-C , 7-C ) : 1.2672 B( 6-C , 28-H ) : 0.9754 B( 7-C , 8-C ) : 1.4660 B( 7-C , 29-H ) : 0.9778 B( 8-C , 27-H ) : 0.9854 B( 9-C , 10-C ) : 1.3114 B( 9-C , 23-H ) : 1.0025 B( 10-C , 11-C ) : 1.2694 B( 10-C , 24-H ) : 0.9748 B( 11-C , 12-C ) : 1.4628 B( 11-C , 25-H ) : 0.9775 B( 12-C , 26-H ) : 0.9855 B( 13-C , 14-C ) : 1.3394 B( 13-C , 18-C ) : 1.2648 B( 14-C , 15-C ) : 1.3609 B( 14-C , 19-H ) : 0.9902 B( 15-C , 16-C ) : 1.3590 B( 15-C , 20-H ) : 0.9820 B( 16-C , 17-C ) : 1.3826 B( 16-C , 31-C ) : 0.9415 B( 17-C , 18-C ) : 1.3579 B( 17-C , 21-H ) : 0.9815 B( 18-C , 22-H ) : 0.9821 B( 31-C , 32-F ) : 1.1484 B( 31-C , 34-F ) : 1.1469 B( 31-C , 35-F ) : 1.1693 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 0 sec Total time .... 60.652 sec Sum of individual times .... 58.752 sec ( 96.9%) Fock matrix formation .... 53.757 sec ( 88.6%) XC integration .... 8.361 sec ( 15.6% of F) Basis function eval. .... 0.325 sec ( 3.9% of XC) Density eval. .... 0.474 sec ( 5.7% of XC) XC-Functional eval. .... 0.056 sec ( 0.7% of XC) XC-Potential eval. .... 0.751 sec ( 9.0% of XC) Diagonalization .... 1.724 sec ( 2.8%) Density matrix formation .... 0.129 sec ( 0.2%) Population analysis .... 0.239 sec ( 0.4%) Initial guess .... 0.508 sec ( 0.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.898 sec ( 1.5%) Grid generation .... 1.497 sec ( 2.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1066.401462905382 ------------------------- -------------------- ************************************************************ * 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 ... 36 Basis set dimensions ... 404 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 : -0.000787551 0.000461178 0.000472408 2 C : 0.002049045 0.000551268 0.001210387 3 C : 0.000044898 -0.000240194 -0.000556509 4 C : 0.000546006 0.000386146 0.000627420 5 C : -0.002335806 0.000845382 0.000079079 6 C : 0.002350384 0.000855363 0.001353187 7 C : -0.000531904 -0.000807603 -0.000651246 8 C : 0.000475374 -0.000457606 -0.000067367 9 C : -0.000826650 -0.001044436 -0.001083980 10 C : -0.002577406 0.001123466 0.000122420 11 C : 0.000708735 -0.000888465 -0.000366524 12 C : -0.000395529 -0.000391874 -0.000280967 13 C : 0.001111904 -0.001160508 -0.000578882 14 C : 0.000718403 0.001591036 -0.001821864 15 C : -0.000032097 -0.001034533 -0.000012476 16 C : 0.000797993 0.002132418 -0.002101465 17 C : -0.000968287 0.001150614 0.001469183 18 C : 0.000109734 0.000802854 -0.000245973 19 C : -0.000597966 -0.000954469 0.002098188 20 H : 0.000075920 -0.000186624 -0.000301153 21 H : -0.000111263 -0.000474097 0.000507415 22 H : 0.000168311 -0.000770608 -0.000218711 23 H : 0.000003066 0.000154757 -0.000025490 24 H : 0.000086153 -0.000214404 0.000048711 25 H : -0.000156734 0.000100460 -0.000156833 26 H : -0.000161484 0.000105020 0.000019915 27 H : -0.000198875 0.000043875 0.000046149 28 H : 0.000162898 0.000037041 0.000119572 29 H : 0.000215807 0.000082725 -0.000042613 30 H : 0.000139319 0.000079691 0.000112962 31 H : -0.000125126 -0.000198446 0.000018511 32 C : -0.002962349 -0.014398382 0.003073702 33 F : 0.000425767 0.003579729 -0.002432329 34 H : 0.000052734 -0.000080925 -0.000377449 35 F : -0.000652337 0.004598184 0.000066431 36 F : 0.003178909 0.004621968 -0.000123809 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0191601392 RMS gradient ... 0.0018436853 MAX gradient ... 0.0143983818 ------- TIMINGS ------- Total SCF gradient time ... 10.420 sec One electron gradient .... 0.097 sec ( 0.9%) Prescreening matrices .... 0.053 sec ( 0.5%) Two electron gradient .... 7.958 sec ( 76.4%) XC gradient .... 1.980 sec ( 19.0%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... CF3Phfluorenecation.gbw Electron density file ... CF3Phfluorenecation.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-2.803166, 6.386130 -0.204108) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 2.29608 27.68880 -3.06492 Nuclear contribution : -2.66856 -32.37013 3.43303 ----------------------------------------- Total Dipole Moment : -0.37248 -4.68134 0.36812 ----------------------------------------- Magnitude (a.u.) : 4.71054 Magnitude (Debye) : 11.97323 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 36 Central differences ... used Number of displacements ... 216 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 ... >CF3Phfluorenecation.lastscf Integral program output ... >CF3Phfluorenecation.lastint Gradient program output ... >CF3Phfluorenecation.lastgrad Dipole moment program output ... >CF3Phfluorenecation.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: 28.06 cm**-1 7: 34.08 cm**-1 8: 37.36 cm**-1 9: 40.37 cm**-1 10: 79.76 cm**-1 11: 101.54 cm**-1 12: 133.47 cm**-1 13: 149.72 cm**-1 14: 177.57 cm**-1 15: 226.12 cm**-1 16: 231.96 cm**-1 17: 265.24 cm**-1 18: 276.36 cm**-1 19: 369.50 cm**-1 20: 390.34 cm**-1 21: 405.26 cm**-1 22: 410.27 cm**-1 23: 413.41 cm**-1 24: 425.16 cm**-1 25: 458.74 cm**-1 26: 465.35 cm**-1 27: 506.17 cm**-1 28: 508.44 cm**-1 29: 512.85 cm**-1 30: 585.12 cm**-1 31: 589.87 cm**-1 32: 614.96 cm**-1 33: 625.36 cm**-1 34: 625.40 cm**-1 35: 641.76 cm**-1 36: 653.70 cm**-1 37: 717.75 cm**-1 38: 744.11 cm**-1 39: 760.04 cm**-1 40: 764.72 cm**-1 41: 773.87 cm**-1 42: 793.75 cm**-1 43: 825.40 cm**-1 44: 831.71 cm**-1 45: 842.72 cm**-1 46: 853.45 cm**-1 47: 884.14 cm**-1 48: 893.84 cm**-1 49: 903.55 cm**-1 50: 912.54 cm**-1 51: 992.71 cm**-1 52: 994.32 cm**-1 53: 994.73 cm**-1 54: 1004.29 cm**-1 55: 1008.75 cm**-1 56: 1022.19 cm**-1 57: 1028.46 cm**-1 58: 1029.57 cm**-1 59: 1030.91 cm**-1 60: 1031.75 cm**-1 61: 1097.11 cm**-1 62: 1119.44 cm**-1 63: 1122.53 cm**-1 64: 1126.37 cm**-1 65: 1154.71 cm**-1 66: 1167.45 cm**-1 67: 1170.18 cm**-1 68: 1178.07 cm**-1 69: 1184.49 cm**-1 70: 1192.90 cm**-1 71: 1201.88 cm**-1 72: 1203.51 cm**-1 73: 1233.33 cm**-1 74: 1252.46 cm**-1 75: 1276.39 cm**-1 76: 1302.54 cm**-1 77: 1313.58 cm**-1 78: 1357.71 cm**-1 79: 1363.26 cm**-1 80: 1418.74 cm**-1 81: 1422.92 cm**-1 82: 1427.64 cm**-1 83: 1447.87 cm**-1 84: 1450.13 cm**-1 85: 1497.26 cm**-1 86: 1506.92 cm**-1 87: 1529.74 cm**-1 88: 1543.07 cm**-1 89: 1553.70 cm**-1 90: 1592.83 cm**-1 91: 1626.93 cm**-1 92: 1643.06 cm**-1 93: 1662.23 cm**-1 94: 1676.73 cm**-1 95: 3024.32 cm**-1 96: 3197.14 cm**-1 97: 3200.48 cm**-1 98: 3207.42 cm**-1 99: 3207.66 cm**-1 100: 3213.92 cm**-1 101: 3216.48 cm**-1 102: 3221.12 cm**-1 103: 3223.01 cm**-1 104: 3223.19 cm**-1 105: 3225.14 cm**-1 106: 3227.02 cm**-1 107: 3228.15 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 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0.000001 -0.000002 107 0.000008 0.000013 0.000000 -0.000002 0.000000 0.000000 102 103 104 105 106 107 0 0.000276 0.003630 0.000114 0.000014 0.001149 0.000905 1 -0.000089 -0.001101 -0.000077 -0.000023 -0.000097 0.000093 2 0.000063 0.000501 0.000014 -0.000009 0.000312 0.000322 3 -0.000170 -0.000481 -0.000094 -0.000087 0.000849 0.001263 4 -0.000284 -0.001216 -0.000081 -0.000032 0.000791 0.001021 5 -0.000212 -0.000858 -0.000077 -0.000052 0.000714 0.000952 6 -0.000091 -0.000120 0.000018 -0.000035 -0.000010 -0.000036 7 -0.000134 0.000196 -0.000013 0.000014 0.000016 0.000119 8 -0.000178 0.000123 -0.000070 0.000130 -0.000012 0.000192 9 0.003297 -0.000462 0.000007 0.000018 0.000904 -0.000691 10 0.000678 -0.000071 -0.000039 -0.000017 -0.000071 0.000189 11 0.001185 -0.000181 0.000005 0.000005 0.000164 -0.000069 12 -0.000678 -0.000085 0.000069 0.000072 0.001031 -0.001220 13 0.001257 0.000049 -0.000028 -0.000005 -0.000923 0.000925 14 0.000558 -0.000001 -0.000003 0.000001 -0.000273 0.000205 15 -0.003057 -0.027285 -0.000864 -0.000067 -0.007903 -0.005756 16 0.006190 0.058800 0.001831 -0.000030 0.018440 0.013779 17 0.002749 0.026705 0.000822 -0.000046 0.008548 0.006426 18 0.000333 -0.035218 -0.001357 0.000301 -0.026406 -0.020965 19 -0.000696 0.004222 0.000145 -0.000105 0.006345 0.005522 20 -0.000319 -0.007437 -0.000298 0.000025 -0.003686 -0.002634 21 0.006295 0.013364 0.000975 0.000865 -0.025808 -0.027659 22 0.005997 0.008737 0.000743 0.000889 -0.025220 -0.025722 23 0.005338 0.008936 0.000713 0.000771 -0.022271 -0.023087 24 -0.002227 -0.014856 -0.001171 -0.000290 0.012573 0.019391 25 0.003731 0.029774 0.002374 0.000570 -0.022398 -0.036618 26 0.001591 0.013490 0.001076 0.000259 -0.009729 -0.016252 27 -0.015636 0.001450 -0.000065 -0.000101 -0.003026 0.001983 28 -0.052427 0.005678 -0.000256 -0.000533 -0.012978 0.008835 29 -0.035102 0.003744 -0.000175 -0.000352 -0.008443 0.005716 30 -0.043631 0.009820 0.000146 -0.000125 -0.028609 0.019241 31 -0.001757 0.001129 -0.000004 0.000007 -0.004547 0.003413 32 -0.012992 0.003367 0.000034 -0.000030 -0.010555 0.007311 33 0.016654 0.005581 -0.000459 -0.000096 -0.037227 0.031398 34 -0.011299 -0.005820 0.000381 0.000165 0.034151 -0.027919 35 -0.002311 -0.002002 0.000104 0.000075 0.010558 -0.008369 36 -0.009506 0.000430 0.000320 -0.000108 0.009297 -0.011129 37 -0.027560 0.002608 0.000970 -0.000200 0.021433 -0.028633 38 -0.019023 0.001674 0.000665 -0.000144 0.015285 -0.020074 39 -0.000010 0.000028 -0.000219 0.000424 0.000007 0.000002 40 0.000035 -0.000125 0.001155 0.000496 -0.000005 -0.000029 41 0.000036 -0.000042 0.000802 -0.001312 -0.000011 -0.000000 42 -0.000012 -0.000315 0.006530 0.000669 -0.000017 0.000101 43 0.000015 -0.000407 0.008680 0.000396 -0.000015 0.000131 44 0.000028 0.000910 -0.019909 -0.002058 0.000035 -0.000312 45 -0.000008 -0.000689 0.017195 0.000262 -0.000016 0.000411 46 -0.000011 0.002615 -0.062913 -0.000422 0.000095 -0.001525 47 0.000042 0.002284 -0.056543 -0.000790 0.000075 -0.001325 48 -0.000001 0.000038 -0.001137 0.000815 0.000010 -0.000004 49 0.000031 0.000049 -0.000916 -0.002837 -0.000022 -0.000038 50 0.000011 -0.000127 0.003737 -0.002579 -0.000024 0.000027 51 0.000237 0.000072 0.000409 -0.025173 -0.000214 -0.000353 52 0.000187 0.000049 0.000661 -0.020465 -0.000178 -0.000306 53 -0.000737 -0.000228 -0.001259 0.079217 0.000686 0.001116 54 0.000030 0.000058 -0.000458 -0.004094 -0.000032 0.000037 55 -0.000075 -0.000235 0.001470 0.021056 0.000204 -0.000121 56 -0.000036 -0.000177 0.001572 0.014631 0.000152 -0.000148 57 0.000090 0.003252 -0.069497 -0.006804 0.000144 -0.000979 58 0.000097 0.002464 -0.055044 -0.005096 0.000090 -0.000715 59 -0.000286 -0.009856 0.214408 0.021042 -0.000399 0.003086 60 0.000036 0.008026 -0.196067 -0.001398 0.000293 -0.004759 61 -0.000120 -0.028617 0.698862 0.004559 -0.001012 0.017009 62 -0.000118 -0.026174 0.638796 0.004444 -0.000925 0.015496 63 -0.002599 -0.000780 -0.005845 0.280653 0.002421 0.004051 64 -0.002018 -0.000583 -0.004810 0.219740 0.001905 0.003239 65 0.008194 0.002401 0.018232 -0.889070 -0.007707 -0.012816 66 -0.000152 -0.000714 0.004509 0.051792 0.000470 -0.000596 67 0.000405 0.002470 -0.016617 -0.196113 -0.001957 0.002089 68 0.000300 0.002287 -0.015683 -0.179974 -0.001831 0.001926 69 0.186994 -0.019218 0.000917 0.001853 0.042977 -0.029132 70 0.574878 -0.059766 0.002771 0.005698 0.134280 -0.091025 71 0.389303 -0.040454 0.001890 0.003921 0.090758 -0.061506 72 0.472865 -0.108083 -0.001931 0.000930 0.314625 -0.210313 73 0.053248 -0.012748 -0.000203 0.000090 0.038369 -0.026038 74 0.161131 -0.037209 -0.000650 0.000370 0.108967 -0.072991 75 -0.161282 -0.065091 0.004487 0.001464 0.402531 -0.332091 76 0.148105 0.061579 -0.004173 -0.001382 -0.377704 0.311027 77 0.045793 0.019574 -0.001305 -0.000440 -0.119088 0.097883 78 0.094312 -0.008733 -0.003307 0.000744 -0.073442 0.097751 79 0.310835 -0.030947 -0.010852 0.002576 -0.237308 0.320501 80 0.211121 -0.020799 -0.007400 0.001716 -0.161654 0.217848 81 0.019177 0.154635 0.012322 0.002849 -0.114737 -0.188910 82 -0.040477 -0.334310 -0.026524 -0.005982 0.245815 0.406806 83 -0.018601 -0.155103 -0.012312 -0.002777 0.113742 0.188573 84 -0.004138 0.381933 0.015104 -0.002923 0.286925 0.225567 85 0.001371 -0.080394 -0.003177 0.000680 -0.063078 -0.050029 86 -0.000290 0.060259 0.002418 -0.000403 0.043682 0.034053 87 -0.067584 -0.121205 -0.009119 -0.009554 0.275945 0.286310 88 -0.068263 -0.119298 -0.009060 -0.009653 0.279443 0.289105 89 -0.059565 -0.105012 -0.007953 -0.008426 0.243595 0.252274 90 0.034102 0.312956 0.009794 0.000016 0.094652 0.070149 91 -0.070384 -0.650035 -0.020399 -0.000074 -0.197829 -0.146794 92 -0.031567 -0.292156 -0.009140 0.000031 -0.089000 -0.066075 93 0.000010 -0.000005 0.000220 -0.000207 0.000001 0.000011 94 0.000033 -0.000014 -0.000489 -0.000071 -0.000002 0.000029 95 -0.000008 0.000023 -0.000575 0.000757 0.000007 -0.000023 96 -0.000001 0.000000 -0.000001 0.000032 0.000003 -0.000001 97 0.000001 -0.000002 0.000118 -0.000206 -0.000002 -0.000004 98 0.000003 0.000000 -0.000039 -0.000228 -0.000002 0.000002 99 -0.001049 -0.000291 -0.000337 -0.000090 -0.000382 0.000428 100 0.000166 -0.000028 -0.000896 -0.000600 0.000005 -0.000113 101 0.001381 -0.001784 0.000981 0.000022 -0.000023 -0.001860 102 0.000001 0.000002 -0.000125 -0.000015 0.000003 -0.000003 103 -0.000004 0.000005 -0.000017 0.000115 0.000002 -0.000000 104 -0.000001 -0.000008 0.000224 -0.000018 -0.000000 0.000007 105 -0.000005 0.000001 0.000046 0.000065 0.000004 0.000001 106 -0.000004 0.000001 0.000060 0.000050 0.000000 -0.000002 107 -0.000002 -0.000001 0.000041 -0.000018 -0.000001 0.000001 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 28.06 0.129960 ( -0.298255 0.199146 -0.036668) 7: 34.08 0.045403 ( -0.171466 0.081589 -0.096671) 8: 37.36 1.343594 ( 0.369442 1.069850 0.250055) 9: 40.37 1.107898 ( -0.322713 0.972829 0.239494) 10: 79.76 2.594697 ( 0.217743 1.385768 -0.791791) 11: 101.54 0.128117 ( -0.094306 -0.344573 0.022190) 12: 133.47 0.086126 ( 0.181828 -0.169388 0.156118) 13: 149.72 3.638592 ( 0.364765 1.649571 -0.885694) 14: 177.57 9.134259 ( 0.182526 -2.748879 -1.242822) 15: 226.12 0.543529 ( -0.554912 0.436358 -0.212587) 16: 231.96 0.747513 ( -0.350172 -0.779296 -0.132628) 17: 265.24 0.052601 ( 0.169298 0.020249 0.153391) 18: 276.36 0.403050 ( -0.161933 -0.557331 0.257313) 19: 369.50 0.175895 ( 0.338520 0.247585 0.000256) 20: 390.34 3.316576 ( 1.580115 0.886734 0.183074) 21: 405.26 0.911352 ( 0.189762 0.437525 -0.826991) 22: 410.27 0.510806 ( 0.015421 -0.191408 -0.688427) 23: 413.41 1.763794 ( 0.313679 0.251946 -1.265671) 24: 425.16 5.790050 ( 0.067465 2.395541 -0.216524) 25: 458.74 4.325379 ( 0.296055 -1.198013 -1.674066) 26: 465.35 0.196540 ( -0.346510 0.234147 -0.147126) 27: 506.17 0.795011 ( -0.535383 0.660683 -0.268094) 28: 508.44 1.185399 ( 0.946295 -0.439778 0.310675) 29: 512.85 0.126213 ( -0.069809 0.343214 -0.059534) 30: 585.12 0.695136 ( 0.375426 -0.727779 0.156619) 31: 589.87 0.163011 ( 0.138151 0.229687 -0.301942) 32: 614.96 20.010144 ( 4.354534 -0.038888 1.023065) 33: 625.36 19.786869 ( -3.785435 1.858026 -1.416014) 34: 625.40 13.516278 ( -0.987374 -3.427697 0.890093) 35: 641.76 30.887446 ( 0.227598 5.411336 1.246230) 36: 653.70 3.090288 ( 0.240140 -0.502893 -1.667249) 37: 717.75 14.616834 ( -0.838224 -2.593043 2.681482) 38: 744.11 0.462392 ( -0.597625 0.228942 -0.229828) 39: 760.04 18.116407 ( -0.004658 -4.169333 -0.856184) 40: 764.72 0.719939 ( -0.454313 -0.704542 0.130993) 41: 773.87 69.324120 ( 1.942059 4.105352 -6.978439) 42: 793.75 14.371001 ( -0.184317 -3.785778 -0.070088) 43: 825.40 6.761059 ( -1.390814 -2.178606 -0.283503) 44: 831.71 55.387661 ( 0.288824 7.436285 -0.076896) 45: 842.72 4.088600 ( -1.925830 0.239294 -0.567906) 46: 853.45 0.224847 ( -0.226288 -0.028104 -0.415753) 47: 884.14 17.789615 ( -4.073858 0.051423 -1.091171) 48: 893.84 19.417079 ( 0.018587 4.312476 0.905144) 49: 903.55 0.732808 ( -0.086833 -0.721624 0.452247) 50: 912.54 5.799971 ( -2.303287 0.058144 -0.701040) 51: 992.71 1.691351 ( -1.221126 -0.185602 -0.407128) 52: 994.32 4.271252 ( 0.095779 1.866007 -0.883231) 53: 994.73 0.578555 ( -0.280372 -0.681700 0.187700) 54: 1004.29 0.853557 ( -0.889977 0.124692 0.214361) 55: 1008.75 33.286791 ( 5.578067 -0.251070 1.452215) 56: 1022.19 43.760696 ( 0.658243 6.572116 -0.367016) 57: 1028.46 1.160145 ( 0.884605 0.474220 0.390813) 58: 1029.57 10.330715 ( -0.514644 3.163043 0.247012) 59: 1030.91 4.768353 ( -0.544432 1.988962 -0.718315) 60: 1031.75 9.638235 ( -1.192599 -2.857455 0.225603) 61: 1097.11 340.502442 ( 1.598488 18.303423 -1.712306) 62: 1119.44 5.916117 ( 0.264082 -2.115736 -1.170486) 63: 1122.53 28.736912 ( -1.737510 1.334708 4.892497) 64: 1126.37 9.575938 ( -2.930111 -0.067914 -0.992864) 65: 1154.71 25.434159 ( -4.853380 0.819024 -1.099118) 66: 1167.45 26.817411 ( -0.266888 -5.171671 -0.001333) 67: 1170.18 79.511103 ( 0.019336 8.793478 1.478334) 68: 1178.07 0.069802 ( 0.011752 0.263338 -0.017793) 69: 1184.49 6.815522 ( -2.584653 -0.149907 -0.335589) 70: 1192.90 24.562064 ( 4.158953 2.672992 -0.346826) 71: 1201.88 9.213395 ( -2.872853 0.209408 -0.957213) 72: 1203.51 214.483175 (-13.774912 -0.061786 -4.973042) 73: 1233.33 170.173868 ( -4.098439 2.707521 12.084949) 74: 1252.46 17.561877 ( -0.112126 4.188489 -0.076582) 75: 1276.39 62.358292 ( 0.485551 7.771950 -1.311230) 76: 1302.54 1.313570 ( 1.082100 -0.271424 0.262599) 77: 1313.58 2.298995 ( 0.286246 0.799557 -1.256092) 78: 1357.71 609.488765 ( 1.583576 24.257207 -4.309171) 79: 1363.26 16.859972 ( 0.312171 3.976460 -0.974825) 80: 1418.74 0.473095 ( 0.196282 -0.528374 -0.394194) 81: 1422.92 8.659038 ( 0.404024 -2.097391 -2.024044) 82: 1427.64 1.148469 ( 1.014890 -0.327365 0.106295) 83: 1447.87 21.708495 ( 4.477049 -0.131092 1.283489) 84: 1450.13 26.028499 ( 1.798046 0.686051 -4.724919) 85: 1497.26 48.410465 ( -0.496299 6.177127 3.163425) 86: 1506.92 7.907467 ( -2.637947 -0.411363 -0.882884) 87: 1529.74 11.576889 ( 0.000309 3.330780 0.694831) 88: 1543.07 57.873533 ( -0.299587 -7.596675 0.272594) 89: 1553.70 60.780553 ( 7.568930 -0.329248 1.839413) 90: 1592.83 27.909548 ( 0.205087 5.209967 -0.850721) 91: 1626.93 130.297503 ( -0.022878 -11.271764 -1.801197) 92: 1643.06 259.980232 ( 15.627055 -1.174195 3.794292) 93: 1662.23 267.318444 ( 0.991315 16.304262 0.711888) 94: 1676.73 3.567494 ( 0.264411 1.514119 -1.097736) 95: 3024.32 1.930437 ( 0.205845 1.282653 -0.492814) 96: 3197.14 1.239698 ( 0.005077 0.965109 0.555190) 97: 3200.48 1.192778 ( -0.177700 -0.918739 0.563134) 98: 3207.42 0.004122 ( -0.004428 -0.016304 0.061940) 99: 3207.66 0.746137 ( 0.181640 0.821949 0.193762) 100: 3213.92 0.337956 ( 0.573669 -0.080148 0.049365) 101: 3216.48 0.220801 ( 0.336211 0.290446 0.152984) 102: 3221.12 1.641183 ( 0.479505 0.801177 0.877139) 103: 3223.01 1.358960 ( 0.255794 -0.950048 -0.625250) 104: 3223.19 0.809299 ( -0.315363 0.591877 0.599606) 105: 3225.14 1.293436 ( 0.197524 -0.560496 -0.969673) 106: 3227.02 2.440279 ( 1.515504 -0.193697 0.325591) 107: 3228.15 2.941898 ( -0.183116 1.338368 1.056947) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 102 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 310.32 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 28.06 E(vib) ... 0.55 freq. 34.08 E(vib) ... 0.55 freq. 37.36 E(vib) ... 0.54 freq. 40.37 E(vib) ... 0.54 freq. 79.76 E(vib) ... 0.49 freq. 101.54 E(vib) ... 0.46 freq. 133.47 E(vib) ... 0.42 freq. 149.72 E(vib) ... 0.40 freq. 177.57 E(vib) ... 0.37 freq. 226.12 E(vib) ... 0.33 freq. 231.96 E(vib) ... 0.32 freq. 265.24 E(vib) ... 0.29 freq. 276.36 E(vib) ... 0.28 freq. 369.50 E(vib) ... 0.21 freq. 390.34 E(vib) ... 0.20 freq. 405.26 E(vib) ... 0.19 freq. 410.27 E(vib) ... 0.19 freq. 413.41 E(vib) ... 0.19 freq. 425.16 E(vib) ... 0.18 freq. 458.74 E(vib) ... 0.16 freq. 465.35 E(vib) ... 0.16 freq. 506.17 E(vib) ... 0.14 freq. 508.44 E(vib) ... 0.14 freq. 512.85 E(vib) ... 0.13 freq. 585.12 E(vib) ... 0.11 freq. 589.87 E(vib) ... 0.10 freq. 614.96 E(vib) ... 0.10 freq. 625.36 E(vib) ... 0.09 freq. 625.40 E(vib) ... 0.09 freq. 641.76 E(vib) ... 0.09 freq. 653.70 E(vib) ... 0.08 freq. 717.75 E(vib) ... 0.07 freq. 744.11 E(vib) ... 0.06 freq. 760.04 E(vib) ... 0.06 freq. 764.72 E(vib) ... 0.06 freq. 773.87 E(vib) ... 0.05 freq. 793.75 E(vib) ... 0.05 freq. 825.40 E(vib) ... 0.04 freq. 831.71 E(vib) ... 0.04 freq. 842.72 E(vib) ... 0.04 freq. 853.45 E(vib) ... 0.04 freq. 884.14 E(vib) ... 0.04 freq. 893.84 E(vib) ... 0.03 freq. 903.55 E(vib) ... 0.03 freq. 912.54 E(vib) ... 0.03 freq. 992.71 E(vib) ... 0.02 freq. 994.32 E(vib) ... 0.02 freq. 994.73 E(vib) ... 0.02 freq. 1004.29 E(vib) ... 0.02 freq. 1008.75 E(vib) ... 0.02 freq. 1022.19 E(vib) ... 0.02 freq. 1028.46 E(vib) ... 0.02 freq. 1029.57 E(vib) ... 0.02 freq. 1030.91 E(vib) ... 0.02 freq. 1031.75 E(vib) ... 0.02 freq. 1097.11 E(vib) ... 0.02 freq. 1119.44 E(vib) ... 0.01 freq. 1122.53 E(vib) ... 0.01 freq. 1126.37 E(vib) ... 0.01 freq. 1154.71 E(vib) ... 0.01 freq. 1167.45 E(vib) ... 0.01 freq. 1170.18 E(vib) ... 0.01 freq. 1178.07 E(vib) ... 0.01 freq. 1184.49 E(vib) ... 0.01 freq. 1192.90 E(vib) ... 0.01 freq. 1201.88 E(vib) ... 0.01 freq. 1203.51 E(vib) ... 0.01 freq. 1233.33 E(vib) ... 0.01 freq. 1252.46 E(vib) ... 0.01 freq. 1276.39 E(vib) ... 0.01 freq. 1302.54 E(vib) ... 0.01 freq. 1313.58 E(vib) ... 0.01 freq. 1357.71 E(vib) ... 0.01 freq. 1363.26 E(vib) ... 0.01 freq. 1418.74 E(vib) ... 0.00 freq. 1422.92 E(vib) ... 0.00 freq. 1427.64 E(vib) ... 0.00 freq. 1447.87 E(vib) ... 0.00 freq. 1450.13 E(vib) ... 0.00 freq. 1497.26 E(vib) ... 0.00 freq. 1506.92 E(vib) ... 0.00 freq. 1529.74 E(vib) ... 0.00 freq. 1543.07 E(vib) ... 0.00 freq. 1553.70 E(vib) ... 0.00 freq. 1592.83 E(vib) ... 0.00 freq. 1626.93 E(vib) ... 0.00 freq. 1643.06 E(vib) ... 0.00 freq. 1662.23 E(vib) ... 0.00 freq. 1676.73 E(vib) ... 0.00 freq. 3024.32 E(vib) ... 0.00 freq. 3197.14 E(vib) ... 0.00 freq. 3200.48 E(vib) ... 0.00 freq. 3207.42 E(vib) ... 0.00 freq. 3207.66 E(vib) ... 0.00 freq. 3213.92 E(vib) ... 0.00 freq. 3216.48 E(vib) ... 0.00 freq. 3221.12 E(vib) ... 0.00 freq. 3223.01 E(vib) ... 0.00 freq. 3223.19 E(vib) ... 0.00 freq. 3225.14 E(vib) ... 0.00 freq. 3227.02 E(vib) ... 0.00 freq. 3228.15 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 ... -1066.40146291 Eh Zero point energy ... 0.27396168 Eh 171.91 kcal/mol Thermal vibrational correction ... 0.01466511 Eh 9.20 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 -1066.11000357 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01749765 Eh 10.98 kcal/mol Non-thermal (ZPE) correction 0.27396168 Eh 171.91 kcal/mol ----------------------------------------------------------------------- Total correction 0.29145933 Eh 182.89 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1066.11000357 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1066.10905936 Eh Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.02550158 Eh 16.00 kcal/mol Rotational entropy ... 0.01557563 Eh 9.77 kcal/mol Translational entropy ... 0.02047507 Eh 12.85 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06220672 Eh 39.04 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 = 9772214.5858078 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= 9772214.5858 T*S(rot)= 10.42 kcal/mol T*S(tot)= 39.69 kcal/mol sn= 2 qrot/sn= 4886107.2929 T*S(rot)= 10.01 kcal/mol T*S(tot)= 39.28 kcal/mol sn= 3 qrot/sn= 3257404.8619 T*S(rot)= 9.77 kcal/mol T*S(tot)= 39.04 kcal/mol sn= 4 qrot/sn= 2443053.6465 T*S(rot)= 9.60 kcal/mol T*S(tot)= 38.86 kcal/mol sn= 5 qrot/sn= 1954442.9172 T*S(rot)= 9.47 kcal/mol T*S(tot)= 38.73 kcal/mol sn= 6 qrot/sn= 1628702.4310 T*S(rot)= 9.36 kcal/mol T*S(tot)= 38.62 kcal/mol sn= 7 qrot/sn= 1396030.6551 T*S(rot)= 9.27 kcal/mol T*S(tot)= 38.53 kcal/mol sn= 8 qrot/sn= 1221526.8232 T*S(rot)= 9.19 kcal/mol T*S(tot)= 38.45 kcal/mol sn= 9 qrot/sn= 1085801.6206 T*S(rot)= 9.12 kcal/mol T*S(tot)= 38.38 kcal/mol sn=10 qrot/sn= 977221.4586 T*S(rot)= 9.06 kcal/mol T*S(tot)= 38.32 kcal/mol sn=11 qrot/sn= 888383.1442 T*S(rot)= 9.00 kcal/mol T*S(tot)= 38.27 kcal/mol sn=12 qrot/sn= 814351.2155 T*S(rot)= 8.95 kcal/mol T*S(tot)= 38.21 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1066.10905936 Eh Total entropy correction ... -0.06220672 Eh -39.04 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1066.17126609 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.23019682 Eh 144.45 kcal/mol Total Time for Numerical Frequencies : 5048.751 sec Time for Reference State(s) : 23.139 sec Time for Displacements : 5006.746 sec Timings for individual modules: Sum of individual times ... 109.658 sec (= 1.828 min) GTO integral calculation ... 7.387 sec (= 0.123 min) 6.7 % SCF iterations ... 76.074 sec (= 1.268 min) 69.4 % SCF Gradient evaluation ... 26.197 sec (= 0.437 min) 23.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 25 minutes 43 seconds 301 msec