***************** * 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 = MePhfluorenerad.inp | 1> # MePhfluorene radical | 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 0 2 | 14> C -2.79774956238855 1.34654077110342 -0.16597382020126 | 15> C -2.44318940898714 -0.03339731169286 -0.13729360491960 | 16> C -1.59741986544847 2.13574203331961 -0.07307883756298 newGTO "def2-TZVPP" end | 17> C -0.49206460847352 1.21813899621557 0.01681575882284 | 18> C -0.99696668708646 -0.11389261370609 -0.01631358400402 | 19> C -4.14092642112529 1.70907132563562 -0.33543887927665 | 20> C -5.10739500457055 0.71184123117433 -0.43193661228273 | 21> C -4.75313898684944 -0.63982236936355 -0.37634086677586 | 22> C -3.41501884526802 -1.01855948100763 -0.23698857793710 | 23> C 0.88251575067405 1.42999043901080 0.18819488717934 | 24> C 1.73305412076980 0.33192776066200 0.28261095669389 | 25> C 1.23164687325898 -0.97209343580884 0.22247812728122 | 26> C -0.13972050607665 -1.20057912950796 0.08083243351254 | 27> C -1.51634124276196 3.57816525236905 -0.07085237366307 | 28> C -2.45363966741308 4.36530546331502 0.62474024724663 | 29> C -2.36924401491866 5.75049580376967 0.62666464245720 | 30> C -1.35679043034894 6.42253758426183 -0.06865660180927 | 31> C -0.42753241130574 5.64201914812207 -0.76909101191723 | 32> C -0.49739961878581 4.25711667182255 -0.76780583878542 | 33> H -3.23983186134036 3.87828340509764 1.20359696425762 | 34> H -3.10848262697128 6.32841648547144 1.18821435037767 | 35> H 0.36680095721701 6.13501132661286 -1.33678202503860 | 36> H 0.22552650622749 3.68564809075848 -1.35184821922406 | 37> H 1.29075064402268 2.43900394903391 0.26374887334276 | 38> H 2.80596679010797 0.49227230912206 0.41463266286440 | 39> H 1.91608451879512 -1.82012888201494 0.29963712256970 | 40> H -0.52586570511908 -2.22278059536683 0.05558123678025 | 41> H -3.14413903626506 -2.07738556276710 -0.21446084161300 | 42> H -6.15610266232758 0.98989040326762 -0.56175752958119 | 43> H -5.52743529377538 -1.40668541723877 -0.45466493517718 | 44> H -4.43555598207429 2.75724766496654 -0.40726754701073 | 45> C -1.25228070921919 7.91304818844533 -0.04650338829822 | 46> H -2.21054398199795 8.38564396527870 0.20979952100024 | 47> H -0.91743555852925 8.30993075555716 -1.01595003161476 | 48> H -0.51425546164540 8.24387577408127 0.70391734230662 | 49> * | 50> | 51> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.797750 1.346541 -0.165974 C -2.443189 -0.033397 -0.137294 C -1.597420 2.135742 -0.073079 C -0.492065 1.218139 0.016816 C -0.996967 -0.113893 -0.016314 C -4.140926 1.709071 -0.335439 C -5.107395 0.711841 -0.431937 C -4.753139 -0.639822 -0.376341 C -3.415019 -1.018559 -0.236989 C 0.882516 1.429990 0.188195 C 1.733054 0.331928 0.282611 C 1.231647 -0.972093 0.222478 C -0.139721 -1.200579 0.080832 C -1.516341 3.578165 -0.070852 C -2.453640 4.365305 0.624740 C -2.369244 5.750496 0.626665 C -1.356790 6.422538 -0.068657 C -0.427532 5.642019 -0.769091 C -0.497400 4.257117 -0.767806 H -3.239832 3.878283 1.203597 H -3.108483 6.328416 1.188214 H 0.366801 6.135011 -1.336782 H 0.225527 3.685648 -1.351848 H 1.290751 2.439004 0.263749 H 2.805967 0.492272 0.414633 H 1.916085 -1.820129 0.299637 H -0.525866 -2.222781 0.055581 H -3.144139 -2.077386 -0.214461 H -6.156103 0.989890 -0.561758 H -5.527435 -1.406685 -0.454665 H -4.435556 2.757248 -0.407268 C -1.252281 7.913048 -0.046503 H -2.210544 8.385644 0.209800 H -0.917436 8.309931 -1.015950 H -0.514255 8.243876 0.703917 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.286980 2.544593 -0.313645 1 C 6.0000 0 12.011 -4.616959 -0.063112 -0.259447 2 C 6.0000 0 12.011 -3.018686 4.035968 -0.138099 3 C 6.0000 0 12.011 -0.929867 2.301949 0.031777 4 C 6.0000 0 12.011 -1.883994 -0.215226 -0.030828 5 C 6.0000 0 12.011 -7.825217 3.229677 -0.633888 6 C 6.0000 0 12.011 -9.651578 1.345185 -0.816242 7 C 6.0000 0 12.011 -8.982131 -1.209089 -0.711181 8 C 6.0000 0 12.011 -6.453450 -1.924798 -0.447844 9 C 6.0000 0 12.011 1.667713 2.702290 0.355637 10 C 6.0000 0 12.011 3.274998 0.627253 0.534057 11 C 6.0000 0 12.011 2.327475 -1.836990 0.420423 12 C 6.0000 0 12.011 -0.264033 -2.268766 0.152751 13 C 6.0000 0 12.011 -2.865470 6.761752 -0.133892 14 C 6.0000 0 12.011 -4.636707 8.249232 1.180588 15 C 6.0000 0 12.011 -4.477222 10.866862 1.184225 16 C 6.0000 0 12.011 -2.563962 12.136837 -0.129742 17 C 6.0000 0 12.011 -0.807919 10.661871 -1.453371 18 C 6.0000 0 12.011 -0.939949 8.044785 -1.450943 19 H 1.0000 0 1.008 -6.122395 7.328894 2.274469 20 H 1.0000 0 1.008 -5.874181 11.958974 2.245400 21 H 1.0000 0 1.008 0.693153 11.593491 -2.526152 22 H 1.0000 0 1.008 0.426183 6.964866 -2.554623 23 H 1.0000 0 1.008 2.439165 4.609050 0.498413 24 H 1.0000 0 1.008 5.302509 0.930260 0.783542 25 H 1.0000 0 1.008 3.620875 -3.439545 0.566232 26 H 1.0000 0 1.008 -0.993742 -4.200447 0.105033 27 H 1.0000 0 1.008 -5.941562 -3.925690 -0.405272 28 H 1.0000 0 1.008 -11.633348 1.870622 -1.061568 29 H 1.0000 0 1.008 -10.445339 -2.658250 -0.859192 30 H 1.0000 0 1.008 -8.381986 5.210443 -0.769624 31 C 6.0000 0 12.011 -2.366468 14.953494 -0.087879 32 H 1.0000 0 1.008 -4.177323 15.846571 0.396464 33 H 1.0000 0 1.008 -1.733702 15.703493 -1.919867 34 H 1.0000 0 1.008 -0.971802 15.578667 1.330211 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.425048970906 0.00000000 0.00000000 C 1 2 0 1.439534470389 108.79107251 0.00000000 C 3 1 2 1.439404952154 107.14904313 359.87186060 C 4 3 1 1.424897144419 108.80689669 359.86025058 C 1 2 3 1.401524485360 119.43009715 176.97756104 C 6 1 2 1.392063646735 119.23853287 1.92585037 C 7 6 1 1.398421503707 120.91615476 359.31274643 C 2 1 3 1.387420643034 120.78818891 181.18626773 C 4 3 1 1.401329013189 131.64627975 183.44758173 C 10 4 3 1.392146385539 119.23178628 178.01041941 C 11 10 4 1.398390669976 120.90032625 359.33721895 C 5 4 3 1.387514305224 120.77014290 181.23296102 C 3 1 2 1.444701852650 126.46019613 179.85349045 C 14 3 1 1.407823548178 121.44190262 39.85946628 C 15 14 3 1.387760285044 121.21690892 179.82634481 C 16 15 14 1.400062158750 121.49396360 0.44874875 C 17 16 15 1.401191585035 117.41701442 359.97356132 C 18 17 16 1.386664323912 121.49694159 359.49088574 H 15 14 3 1.091037923177 119.49286033 2.10713262 H 16 15 14 1.093528286947 119.15106539 180.72742678 H 18 17 16 1.093745799892 119.34200789 178.99221038 H 19 18 17 1.091010551516 119.29127327 178.02963162 H 10 4 3 1.091087712506 121.01669149 358.96561755 H 11 10 4 1.092831963820 119.49072440 179.89844617 H 12 11 10 1.092507445834 119.74734551 180.06600301 H 13 5 4 1.092996603144 120.83520235 179.99736108 H 9 2 1 1.093158744759 120.84486852 180.03867670 H 7 6 1 1.092681364401 119.49025458 179.85705553 H 8 7 6 1.092587920859 119.73785644 180.03817539 H 6 1 2 1.091164320360 121.01152316 182.84229374 C 17 16 15 1.494334269119 121.46602410 181.09177636 H 32 17 16 1.098774976759 111.80663335 337.94565889 H 32 17 16 1.099756264477 111.60370182 216.31487177 H 32 17 16 1.103294806657 110.85188054 97.50205705 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.692952282439 0.00000000 0.00000000 C 1 2 0 2.720325909375 108.79107251 0.00000000 C 3 1 2 2.720081155380 107.14904313 359.87186060 C 4 3 1 2.692665371959 108.80689669 359.86025058 C 1 2 3 2.648497447315 119.43009715 176.97756104 C 6 1 2 2.630619053317 119.23853287 1.92585037 C 7 6 1 2.642633661792 120.91615476 359.31274643 C 2 1 3 2.621845047883 120.78818891 181.18626773 C 4 3 1 2.648128058445 131.64627975 183.44758173 C 10 4 3 2.630775406998 119.23178628 178.01041941 C 11 10 4 2.642575394485 120.90032625 359.33721895 C 5 4 3 2.622022043771 120.77014290 181.23296102 C 3 1 2 2.730090846678 126.46019613 179.85349045 C 14 3 1 2.660400950942 121.44190262 39.85946628 C 15 14 3 2.622486878266 121.21690892 179.82634481 C 16 15 14 2.645734050504 121.49396360 0.44874875 C 17 16 15 2.647868356872 117.41701442 359.97356132 C 18 17 16 2.620415811874 121.49694159 359.49088574 H 15 14 3 2.061762876527 119.49286033 2.10713262 H 16 15 14 2.066468982026 119.15106539 180.72742678 H 18 17 16 2.066880021922 119.34200789 178.99221038 H 19 18 17 2.061711151583 119.29127327 178.02963162 H 10 4 3 2.061856964723 121.01669149 358.96561755 H 11 10 4 2.065153122016 119.49072440 179.89844617 H 12 11 10 2.064539871896 119.74734551 180.06600301 H 13 5 4 2.065464245248 120.83520235 179.99736108 H 9 2 1 2.065770648496 120.84486852 180.03867670 H 7 6 1 2.064868530356 119.49025458 179.85705553 H 8 7 6 2.064691947654 119.73785644 180.03817539 H 6 1 2 2.062001732587 121.01152316 182.84229374 C 17 16 15 2.823882521168 121.46602410 181.09177636 H 32 17 16 2.076383788881 111.80663335 337.94565889 H 32 17 16 2.078238153925 111.60370182 216.31487177 H 32 17 16 2.084925029559 110.85188054 97.50205705 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 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 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 323 # of primitive gaussian functions ... 607 # of contracted shells ... 170 # of contracted basis functions ... 372 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 ( 0.004 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 .... MePhfluorenerad Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 135 Basis Dimension Dim .... 372 Nuclear Repulsion ENuc .... 1355.6827891922 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 ... 2.375e-04 Time for diagonalization ... 0.153 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.036 sec Total time needed ... 0.191 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) ... 45030 ( 0.0 sec) # of grid points (after weights+screening) ... 40294 ( 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 ... 40294 Total number of batches ... 646 Average number of points per batch ... 62 Average number of grid points per atom ... 1151 Average number of shells per batch ... 109.04 (64.14%) Average number of basis functions per batch ... 238.16 (64.02%) Average number of large shells per batch ... 81.20 (74.47%) Average number of large basis fcns per batch ... 180.24 (75.68%) Maximum spatial batch extension ... 3.70, 5.16, 11.15 au Average spatial batch extension ... 0.07, 0.07, 0.10 au Time for grid setup = 0.276 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 = 135.004440029 EX = -93.485109781 EC = -4.525157189 EX+EC = -98.010266970 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 -768.8348196140 0.000000000000 0.00834914 0.00019586 0.0820294 0.045559788 1 -768.8769237194 -0.042104105428 0.00667271 0.00018537 0.0731844 0.038204658 2 -768.9042537458 -0.027330026388 0.00871328 0.00028497 0.0582724 0.030749838 3 -768.9356667591 -0.031413013226 0.01371118 0.00044408 0.0341975 0.018703286 4 -768.9551333219 -0.019466562871 0.00177908 0.00003507 0.0013014 0.001096449 5 -768.9552519327 -0.000118610737 0.00139390 0.00002468 0.0009065 0.000561853 6 -768.9552849416 -0.000033008962 0.00074769 0.00001302 0.0006310 0.000410262 7 -768.9552947394 -0.000009797765 0.00040863 0.00000850 0.0004277 0.000291472 8 -768.9553003772 -0.000005637788 0.00038637 0.00000583 0.0004114 0.000206053 *** 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 9 -768.95530427 -0.0000038937 0.000127 0.000127 0.000151 0.000003 *** Restarting incremental Fock matrix formation *** 10 -768.95530478 -0.0000005057 0.000066 0.000532 0.000115 0.000002 11 -768.95530459 0.0000001863 0.000128 0.000192 0.000056 0.000001 12 -768.95530493 -0.0000003397 0.000019 0.000057 0.000054 0.000001 13 -768.95530491 0.0000000183 0.000023 0.000042 0.000037 0.000000 14 -768.95530495 -0.0000000390 0.000006 0.000036 0.000015 0.000000 15 -768.95530495 -0.0000000005 0.000012 0.000021 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 175150 ( 0.0 sec) # of grid points (after weights+screening) ... 153605 ( 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 ... 0.5 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 153605 Total number of batches ... 2417 Average number of points per batch ... 63 Average number of grid points per atom ... 4389 Average number of shells per batch ... 104.84 (61.67%) Average number of basis functions per batch ... 227.39 (61.13%) Average number of large shells per batch ... 76.27 (72.75%) Average number of large basis fcns per batch ... 168.18 (73.96%) Maximum spatial batch extension ... 4.32, 5.42, 13.97 au Average spatial batch extension ... 0.05, 0.05, 0.06 au Final grid set up in 0.8 sec Final integration ... done ( 1.0 sec) Change in XC energy ... -0.000291805 Integrated number of electrons ... 134.999755208 Previous integrated no of electrons ... 135.007130095 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -768.95559676 Eh -20924.34556 eV Components: Nuclear Repulsion : 1355.68278919 Eh 36890.00415 eV Electronic Energy : -2124.63838595 Eh -57814.34971 eV One Electron Energy: -3731.82598101 Eh -101548.14755 eV Two Electron Energy: 1607.18759506 Eh 43733.79784 eV Virial components: Potential Energy : -1530.82797729 Eh -41655.94701 eV Kinetic Energy : 761.87238053 Eh 20731.60145 eV Virial Ratio : 2.00929712 DFT components: N(Alpha) : 67.999878442556 electrons N(Beta) : 66.999876765927 electrons N(Total) : 134.999755208483 electrons E(X) : -94.369642483037 Eh E(C) : -5.337014457765 Eh E(XC) : -99.706656940803 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1875e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1646e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.2561e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3532e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.1152e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (MePhfluorenerad.gbw) **** **** DENSITY FILE WAS UPDATED (MePhfluorenerad.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (MePhfluorenerad.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 : 0.762938 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.012938 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.062454 -273.8133 1 1.0000 -10.062345 -273.8103 2 1.0000 -10.057649 -273.6825 3 1.0000 -10.053702 -273.5751 4 1.0000 -10.053617 -273.5728 5 1.0000 -10.051269 -273.5089 6 1.0000 -10.051206 -273.5072 7 1.0000 -10.050864 -273.4979 8 1.0000 -10.050846 -273.4974 9 1.0000 -10.050469 -273.4872 10 1.0000 -10.050319 -273.4831 11 1.0000 -10.050139 -273.4782 12 1.0000 -10.050001 -273.4744 13 1.0000 -10.049711 -273.4665 14 1.0000 -10.049306 -273.4555 15 1.0000 -10.049162 -273.4516 16 1.0000 -10.048852 -273.4432 17 1.0000 -10.048775 -273.4411 18 1.0000 -10.046649 -273.3832 19 1.0000 -10.046608 -273.3821 20 1.0000 -0.862933 -23.4816 21 1.0000 -0.830115 -22.5886 22 1.0000 -0.810187 -22.0463 23 1.0000 -0.779512 -21.2116 24 1.0000 -0.752361 -20.4728 25 1.0000 -0.727473 -19.7956 26 1.0000 -0.718354 -19.5474 27 1.0000 -0.708981 -19.2923 28 1.0000 -0.680628 -18.5208 29 1.0000 -0.679006 -18.4767 30 1.0000 -0.637687 -17.3523 31 1.0000 -0.603560 -16.4237 32 1.0000 -0.586656 -15.9637 33 1.0000 -0.571266 -15.5449 34 1.0000 -0.559378 -15.2215 35 1.0000 -0.545170 -14.8348 36 1.0000 -0.540114 -14.6972 37 1.0000 -0.500556 -13.6208 38 1.0000 -0.476170 -12.9572 39 1.0000 -0.475951 -12.9513 40 1.0000 -0.452619 -12.3164 41 1.0000 -0.451166 -12.2768 42 1.0000 -0.432139 -11.7591 43 1.0000 -0.420493 -11.4422 44 1.0000 -0.419981 -11.4283 45 1.0000 -0.411523 -11.1981 46 1.0000 -0.406682 -11.0664 47 1.0000 -0.401648 -10.9294 48 1.0000 -0.400458 -10.8970 49 1.0000 -0.397321 -10.8117 50 1.0000 -0.392077 -10.6689 51 1.0000 -0.387383 -10.5412 52 1.0000 -0.369835 -10.0637 53 1.0000 -0.352367 -9.5884 54 1.0000 -0.351377 -9.5615 55 1.0000 -0.344543 -9.3755 56 1.0000 -0.337223 -9.1763 57 1.0000 -0.333686 -9.0801 58 1.0000 -0.326527 -8.8852 59 1.0000 -0.313971 -8.5436 60 1.0000 -0.311461 -8.4753 61 1.0000 -0.297558 -8.0970 62 1.0000 -0.276315 -7.5189 63 1.0000 -0.252244 -6.8639 64 1.0000 -0.247210 -6.7269 65 1.0000 -0.241387 -6.5685 66 1.0000 -0.210097 -5.7170 67 1.0000 -0.168860 -4.5949 68 0.0000 -0.046278 -1.2593 69 0.0000 -0.030691 -0.8352 70 0.0000 -0.026954 -0.7335 71 0.0000 -0.015064 -0.4099 72 0.0000 0.017752 0.4831 73 0.0000 0.032249 0.8775 74 0.0000 0.051436 1.3996 75 0.0000 0.057579 1.5668 76 0.0000 0.062938 1.7126 77 0.0000 0.072891 1.9835 78 0.0000 0.081430 2.2158 79 0.0000 0.085085 2.3153 80 0.0000 0.098423 2.6782 81 0.0000 0.107335 2.9207 82 0.0000 0.113552 3.0899 83 0.0000 0.120215 3.2712 84 0.0000 0.125866 3.4250 85 0.0000 0.134043 3.6475 86 0.0000 0.139759 3.8030 87 0.0000 0.148101 4.0300 88 0.0000 0.149279 4.0621 89 0.0000 0.160511 4.3677 90 0.0000 0.164471 4.4755 91 0.0000 0.171943 4.6788 92 0.0000 0.179659 4.8888 93 0.0000 0.204591 5.5672 94 0.0000 0.218780 5.9533 95 0.0000 0.228173 6.2089 96 0.0000 0.230763 6.2794 97 0.0000 0.233807 6.3622 98 0.0000 0.241405 6.5690 99 0.0000 0.256864 6.9896 100 0.0000 0.262408 7.1405 101 0.0000 0.272230 7.4077 102 0.0000 0.273593 7.4449 103 0.0000 0.285017 7.7557 104 0.0000 0.288268 7.8442 105 0.0000 0.294996 8.0272 106 0.0000 0.301798 8.2123 107 0.0000 0.320581 8.7235 108 0.0000 0.329273 8.9600 109 0.0000 0.341049 9.2804 110 0.0000 0.353437 9.6175 111 0.0000 0.357831 9.7371 112 0.0000 0.362174 9.8553 113 0.0000 0.372257 10.1296 114 0.0000 0.385666 10.4945 115 0.0000 0.386310 10.5120 116 0.0000 0.393759 10.7147 117 0.0000 0.399259 10.8644 118 0.0000 0.416732 11.3399 119 0.0000 0.419980 11.4282 120 0.0000 0.423467 11.5231 121 0.0000 0.433774 11.8036 122 0.0000 0.436271 11.8715 123 0.0000 0.447434 12.1753 124 0.0000 0.458091 12.4653 125 0.0000 0.458678 12.4813 126 0.0000 0.463167 12.6034 127 0.0000 0.466935 12.7059 128 0.0000 0.471645 12.8341 129 0.0000 0.478808 13.0290 130 0.0000 0.480386 13.0720 131 0.0000 0.485452 13.2098 132 0.0000 0.494147 13.4464 133 0.0000 0.505830 13.7643 134 0.0000 0.508756 13.8439 135 0.0000 0.513805 13.9813 136 0.0000 0.526927 14.3384 137 0.0000 0.547756 14.9052 138 0.0000 0.550883 14.9903 139 0.0000 0.556290 15.1374 140 0.0000 0.560234 15.2447 141 0.0000 0.569676 15.5017 142 0.0000 0.578313 15.7367 143 0.0000 0.599884 16.3237 144 0.0000 0.602303 16.3895 145 0.0000 0.608592 16.5606 146 0.0000 0.614446 16.7199 147 0.0000 0.617278 16.7970 148 0.0000 0.624576 16.9956 149 0.0000 0.625547 17.0220 150 0.0000 0.629658 17.1339 151 0.0000 0.630577 17.1589 152 0.0000 0.639834 17.4108 153 0.0000 0.642903 17.4943 154 0.0000 0.646343 17.5879 155 0.0000 0.646990 17.6055 156 0.0000 0.653064 17.7708 157 0.0000 0.655346 17.8329 158 0.0000 0.662984 18.0407 159 0.0000 0.664510 18.0822 160 0.0000 0.675749 18.3881 161 0.0000 0.679007 18.4767 162 0.0000 0.684784 18.6339 163 0.0000 0.688815 18.7436 164 0.0000 0.692187 18.8354 165 0.0000 0.699842 19.0437 166 0.0000 0.701303 19.0834 167 0.0000 0.710040 19.3212 168 0.0000 0.714304 19.4372 169 0.0000 0.725051 19.7296 170 0.0000 0.727171 19.7873 171 0.0000 0.732139 19.9225 172 0.0000 0.742224 20.1969 173 0.0000 0.750325 20.4174 174 0.0000 0.761932 20.7332 175 0.0000 0.766640 20.8613 176 0.0000 0.772029 21.0080 177 0.0000 0.782208 21.2850 178 0.0000 0.791058 21.5258 179 0.0000 0.795848 21.6561 180 0.0000 0.813814 22.1450 181 0.0000 0.819400 22.2970 182 0.0000 0.823027 22.3957 183 0.0000 0.825642 22.4669 184 0.0000 0.846608 23.0374 185 0.0000 0.864286 23.5184 186 0.0000 0.879763 23.9396 187 0.0000 0.885700 24.1011 188 0.0000 0.918018 24.9805 189 0.0000 0.920230 25.0407 190 0.0000 0.933852 25.4114 191 0.0000 0.936147 25.4739 192 0.0000 0.943523 25.6746 193 0.0000 0.965906 26.2836 194 0.0000 0.969876 26.3917 195 0.0000 0.983387 26.7593 196 0.0000 1.051857 28.6225 197 0.0000 1.060577 28.8598 198 0.0000 1.069307 29.0973 199 0.0000 1.085586 29.5403 200 0.0000 1.092827 29.7373 201 0.0000 1.122117 30.5344 202 0.0000 1.131448 30.7883 203 0.0000 1.168837 31.8057 204 0.0000 1.175317 31.9820 205 0.0000 1.181030 32.1375 206 0.0000 1.203821 32.7576 207 0.0000 1.204711 32.7818 208 0.0000 1.218690 33.1622 209 0.0000 1.223345 33.2889 210 0.0000 1.223866 33.3031 211 0.0000 1.232042 33.5256 212 0.0000 1.235232 33.6124 213 0.0000 1.238451 33.7000 214 0.0000 1.253373 34.1060 215 0.0000 1.255291 34.1582 216 0.0000 1.258893 34.2562 217 0.0000 1.273842 34.6630 218 0.0000 1.285266 34.9739 219 0.0000 1.287829 35.0436 220 0.0000 1.308907 35.6172 221 0.0000 1.315287 35.7908 222 0.0000 1.342220 36.5237 223 0.0000 1.364822 37.1387 224 0.0000 1.386948 37.7408 225 0.0000 1.402067 38.1522 226 0.0000 1.431555 38.9546 227 0.0000 1.478291 40.2263 228 0.0000 1.490467 40.5577 229 0.0000 1.496574 40.7238 230 0.0000 1.506939 41.0059 231 0.0000 1.510235 41.0956 232 0.0000 1.548843 42.1462 233 0.0000 1.551941 42.2305 234 0.0000 1.607160 43.7331 235 0.0000 1.633745 44.4565 236 0.0000 1.642737 44.7011 237 0.0000 1.650976 44.9253 238 0.0000 1.656757 45.0826 239 0.0000 1.666160 45.3385 240 0.0000 1.669548 45.4307 241 0.0000 1.672657 45.5153 242 0.0000 1.687958 45.9317 243 0.0000 1.697176 46.1825 244 0.0000 1.702987 46.3406 245 0.0000 1.704033 46.3691 246 0.0000 1.717939 46.7475 247 0.0000 1.718855 46.7724 248 0.0000 1.721702 46.8499 249 0.0000 1.731033 47.1038 250 0.0000 1.733810 47.1794 251 0.0000 1.736084 47.2413 252 0.0000 1.740354 47.3574 253 0.0000 1.743574 47.4451 254 0.0000 1.760512 47.9060 255 0.0000 1.767373 48.0927 256 0.0000 1.772541 48.2333 257 0.0000 1.774586 48.2889 258 0.0000 1.780533 48.4508 259 0.0000 1.783334 48.5270 260 0.0000 1.802752 49.0554 261 0.0000 1.807615 49.1877 262 0.0000 1.815269 49.3960 263 0.0000 1.825157 49.6651 264 0.0000 1.848512 50.3006 265 0.0000 1.883498 51.2526 266 0.0000 1.885995 51.3205 267 0.0000 1.888035 51.3760 268 0.0000 1.903758 51.8039 269 0.0000 1.920233 52.2522 270 0.0000 1.923763 52.3482 271 0.0000 1.929147 52.4948 272 0.0000 1.935511 52.6679 273 0.0000 1.942608 52.8611 274 0.0000 1.946054 52.9548 275 0.0000 1.950024 53.0629 276 0.0000 1.968995 53.5791 277 0.0000 1.969503 53.5929 278 0.0000 1.994931 54.2848 279 0.0000 1.999087 54.3979 280 0.0000 2.011033 54.7230 281 0.0000 2.024766 55.0967 282 0.0000 2.037963 55.4558 283 0.0000 2.040309 55.5196 284 0.0000 2.050944 55.8090 285 0.0000 2.059244 56.0349 286 0.0000 2.066611 56.2353 287 0.0000 2.093033 56.9543 288 0.0000 2.099362 57.1265 289 0.0000 2.110379 57.4263 290 0.0000 2.118535 57.6483 291 0.0000 2.129395 57.9438 292 0.0000 2.134911 58.0939 293 0.0000 2.155557 58.6557 294 0.0000 2.160199 58.7820 295 0.0000 2.165015 58.9130 296 0.0000 2.196238 59.7627 297 0.0000 2.205226 60.0072 298 0.0000 2.214643 60.2635 299 0.0000 2.221678 60.4549 300 0.0000 2.231256 60.7156 301 0.0000 2.241954 61.0067 302 0.0000 2.264749 61.6270 303 0.0000 2.273580 61.8672 304 0.0000 2.279438 62.0267 305 0.0000 2.288773 62.2807 306 0.0000 2.291609 62.3578 307 0.0000 2.301953 62.6393 308 0.0000 2.310370 62.8684 309 0.0000 2.333323 63.4929 310 0.0000 2.351033 63.9749 311 0.0000 2.362696 64.2922 312 0.0000 2.368597 64.4528 313 0.0000 2.399249 65.2869 314 0.0000 2.400629 65.3244 315 0.0000 2.409171 65.5569 316 0.0000 2.438003 66.3414 317 0.0000 2.459663 66.9308 318 0.0000 2.463776 67.0428 319 0.0000 2.475427 67.3598 320 0.0000 2.534820 68.9760 321 0.0000 2.540332 69.1259 322 0.0000 2.548320 69.3433 323 0.0000 2.553276 69.4782 324 0.0000 2.586191 70.3738 325 0.0000 2.592162 70.5363 326 0.0000 2.601969 70.8032 327 0.0000 2.621381 71.3314 328 0.0000 2.628253 71.5184 329 0.0000 2.644922 71.9720 330 0.0000 2.649408 72.0941 331 0.0000 2.664595 72.5073 332 0.0000 2.691973 73.2523 333 0.0000 2.693963 73.3064 334 0.0000 2.704505 73.5933 335 0.0000 2.709295 73.7237 336 0.0000 2.714431 73.8634 337 0.0000 2.716450 73.9183 338 0.0000 2.789624 75.9095 339 0.0000 2.815148 76.6041 340 0.0000 2.830075 77.0102 341 0.0000 2.850224 77.5586 342 0.0000 2.856754 77.7362 343 0.0000 2.881694 78.4149 344 0.0000 2.900031 78.9138 345 0.0000 2.911432 79.2241 346 0.0000 2.936604 79.9091 347 0.0000 2.953599 80.3715 348 0.0000 3.004151 81.7471 349 0.0000 3.006925 81.8226 350 0.0000 3.015102 82.0451 351 0.0000 3.063172 83.3531 352 0.0000 3.078316 83.7652 353 0.0000 3.100640 84.3727 354 0.0000 3.159495 85.9742 355 0.0000 3.171452 86.2996 356 0.0000 3.183840 86.6367 357 0.0000 3.191280 86.8391 358 0.0000 3.226284 87.7916 359 0.0000 3.307320 89.9967 360 0.0000 3.345178 91.0269 361 0.0000 3.441874 93.6582 362 0.0000 3.444921 93.7411 363 0.0000 3.446119 93.7737 364 0.0000 3.539674 96.3194 365 0.0000 3.559259 96.8524 366 0.0000 3.563289 96.9620 367 0.0000 3.746124 101.9372 368 0.0000 3.756790 102.2275 369 0.0000 4.081523 111.0639 370 0.0000 4.089298 111.2754 371 0.0000 22.093934 601.2065 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.063306 -273.8365 1 1.0000 -10.061188 -273.7788 2 1.0000 -10.052571 -273.5444 3 1.0000 -10.052453 -273.5411 4 1.0000 -10.051522 -273.5158 5 1.0000 -10.051285 -273.5094 6 1.0000 -10.051261 -273.5087 7 1.0000 -10.050770 -273.4954 8 1.0000 -10.050552 -273.4894 9 1.0000 -10.050313 -273.4829 10 1.0000 -10.050181 -273.4793 11 1.0000 -10.049785 -273.4686 12 1.0000 -10.049575 -273.4628 13 1.0000 -10.049518 -273.4613 14 1.0000 -10.048591 -273.4361 15 1.0000 -10.048504 -273.4337 16 1.0000 -10.047635 -273.4100 17 1.0000 -10.047508 -273.4066 18 1.0000 -10.047198 -273.3982 19 1.0000 -10.047159 -273.3971 20 1.0000 -0.858045 -23.3486 21 1.0000 -0.828377 -22.5413 22 1.0000 -0.808176 -21.9916 23 1.0000 -0.774323 -21.0704 24 1.0000 -0.749831 -20.4040 25 1.0000 -0.724666 -19.7192 26 1.0000 -0.716771 -19.5043 27 1.0000 -0.706580 -19.2270 28 1.0000 -0.679774 -18.4976 29 1.0000 -0.675573 -18.3833 30 1.0000 -0.632417 -17.2089 31 1.0000 -0.601905 -16.3787 32 1.0000 -0.585032 -15.9195 33 1.0000 -0.569101 -15.4860 34 1.0000 -0.557212 -15.1625 35 1.0000 -0.543258 -14.7828 36 1.0000 -0.537943 -14.6382 37 1.0000 -0.498814 -13.5734 38 1.0000 -0.474562 -12.9135 39 1.0000 -0.472910 -12.8685 40 1.0000 -0.450941 -12.2707 41 1.0000 -0.449750 -12.2383 42 1.0000 -0.430870 -11.7246 43 1.0000 -0.419464 -11.4142 44 1.0000 -0.418134 -11.3780 45 1.0000 -0.409168 -11.1340 46 1.0000 -0.405306 -11.0289 47 1.0000 -0.400248 -10.8913 48 1.0000 -0.399340 -10.8666 49 1.0000 -0.394300 -10.7294 50 1.0000 -0.385552 -10.4914 51 1.0000 -0.385363 -10.4863 52 1.0000 -0.369048 -10.0423 53 1.0000 -0.350661 -9.5420 54 1.0000 -0.348790 -9.4910 55 1.0000 -0.339764 -9.2454 56 1.0000 -0.335149 -9.1199 57 1.0000 -0.331508 -9.0208 58 1.0000 -0.325787 -8.8651 59 1.0000 -0.311834 -8.4854 60 1.0000 -0.309894 -8.4326 61 1.0000 -0.285479 -7.7683 62 1.0000 -0.268218 -7.2986 63 1.0000 -0.249507 -6.7894 64 1.0000 -0.240057 -6.5323 65 1.0000 -0.237053 -6.4505 66 1.0000 -0.208866 -5.6835 67 0.0000 -0.123335 -3.3561 68 0.0000 -0.042111 -1.1459 69 0.0000 -0.026642 -0.7250 70 0.0000 -0.024140 -0.6569 71 0.0000 -0.008927 -0.2429 72 0.0000 0.024365 0.6630 73 0.0000 0.045909 1.2492 74 0.0000 0.051997 1.4149 75 0.0000 0.057733 1.5710 76 0.0000 0.063519 1.7284 77 0.0000 0.073607 2.0029 78 0.0000 0.081658 2.2220 79 0.0000 0.085343 2.3223 80 0.0000 0.099765 2.7147 81 0.0000 0.108246 2.9455 82 0.0000 0.114690 3.1209 83 0.0000 0.120897 3.2898 84 0.0000 0.127681 3.4744 85 0.0000 0.136513 3.7147 86 0.0000 0.140357 3.8193 87 0.0000 0.149874 4.0783 88 0.0000 0.150697 4.1007 89 0.0000 0.164214 4.4685 90 0.0000 0.166203 4.5226 91 0.0000 0.177468 4.8291 92 0.0000 0.184140 5.0107 93 0.0000 0.206271 5.6129 94 0.0000 0.221192 6.0189 95 0.0000 0.231244 6.2925 96 0.0000 0.232772 6.3341 97 0.0000 0.236429 6.4336 98 0.0000 0.245540 6.6815 99 0.0000 0.260627 7.0920 100 0.0000 0.265183 7.2160 101 0.0000 0.274276 7.4634 102 0.0000 0.275979 7.5098 103 0.0000 0.285780 7.7765 104 0.0000 0.290084 7.8936 105 0.0000 0.296270 8.0619 106 0.0000 0.306045 8.3279 107 0.0000 0.321460 8.7474 108 0.0000 0.334544 9.1034 109 0.0000 0.342401 9.3172 110 0.0000 0.355002 9.6601 111 0.0000 0.359587 9.7848 112 0.0000 0.364259 9.9120 113 0.0000 0.373058 10.1514 114 0.0000 0.387681 10.5493 115 0.0000 0.388572 10.5736 116 0.0000 0.396419 10.7871 117 0.0000 0.400234 10.8909 118 0.0000 0.418054 11.3758 119 0.0000 0.421302 11.4642 120 0.0000 0.424529 11.5520 121 0.0000 0.436028 11.8649 122 0.0000 0.439097 11.9484 123 0.0000 0.449469 12.2307 124 0.0000 0.460387 12.5278 125 0.0000 0.461233 12.5508 126 0.0000 0.465198 12.6587 127 0.0000 0.469640 12.7795 128 0.0000 0.474491 12.9116 129 0.0000 0.481430 13.1004 130 0.0000 0.482588 13.1319 131 0.0000 0.487953 13.2779 132 0.0000 0.495968 13.4960 133 0.0000 0.508049 13.8247 134 0.0000 0.511166 13.9095 135 0.0000 0.515581 14.0297 136 0.0000 0.527337 14.3496 137 0.0000 0.549537 14.9537 138 0.0000 0.552066 15.0225 139 0.0000 0.558083 15.1862 140 0.0000 0.565996 15.4015 141 0.0000 0.572246 15.5716 142 0.0000 0.579241 15.7619 143 0.0000 0.601070 16.3559 144 0.0000 0.605014 16.4633 145 0.0000 0.610738 16.6190 146 0.0000 0.615621 16.7519 147 0.0000 0.618606 16.8331 148 0.0000 0.625633 17.0243 149 0.0000 0.626147 17.0383 150 0.0000 0.632021 17.1982 151 0.0000 0.633283 17.2325 152 0.0000 0.640660 17.4332 153 0.0000 0.644258 17.5312 154 0.0000 0.646990 17.6055 155 0.0000 0.647610 17.6224 156 0.0000 0.656269 17.8580 157 0.0000 0.657046 17.8791 158 0.0000 0.664787 18.0898 159 0.0000 0.667118 18.1532 160 0.0000 0.677337 18.4313 161 0.0000 0.680723 18.5234 162 0.0000 0.686602 18.6834 163 0.0000 0.691085 18.8054 164 0.0000 0.695207 18.9175 165 0.0000 0.702351 19.1119 166 0.0000 0.704097 19.1595 167 0.0000 0.711826 19.3698 168 0.0000 0.715137 19.4599 169 0.0000 0.727890 19.8069 170 0.0000 0.729602 19.8535 171 0.0000 0.734094 19.9757 172 0.0000 0.743564 20.2334 173 0.0000 0.752367 20.4730 174 0.0000 0.764855 20.8128 175 0.0000 0.768173 20.9030 176 0.0000 0.774320 21.0703 177 0.0000 0.784253 21.3406 178 0.0000 0.792709 21.5707 179 0.0000 0.798281 21.7223 180 0.0000 0.814772 22.1711 181 0.0000 0.822803 22.3896 182 0.0000 0.825158 22.4537 183 0.0000 0.829538 22.5729 184 0.0000 0.852350 23.1936 185 0.0000 0.866138 23.5688 186 0.0000 0.882293 24.0084 187 0.0000 0.887485 24.1497 188 0.0000 0.919598 25.0235 189 0.0000 0.921576 25.0774 190 0.0000 0.936074 25.4719 191 0.0000 0.939998 25.5786 192 0.0000 0.945003 25.7148 193 0.0000 0.967544 26.3282 194 0.0000 0.974184 26.5089 195 0.0000 0.986964 26.8567 196 0.0000 1.053743 28.6738 197 0.0000 1.063082 28.9279 198 0.0000 1.070214 29.1220 199 0.0000 1.088254 29.6129 200 0.0000 1.095560 29.8117 201 0.0000 1.124823 30.6080 202 0.0000 1.133277 30.8380 203 0.0000 1.170836 31.8601 204 0.0000 1.177098 32.0305 205 0.0000 1.183137 32.1948 206 0.0000 1.206041 32.8181 207 0.0000 1.207135 32.8478 208 0.0000 1.220191 33.2031 209 0.0000 1.225432 33.3457 210 0.0000 1.225724 33.3536 211 0.0000 1.233857 33.5750 212 0.0000 1.237197 33.6658 213 0.0000 1.240633 33.7593 214 0.0000 1.255202 34.1558 215 0.0000 1.259816 34.2813 216 0.0000 1.262002 34.3408 217 0.0000 1.275888 34.7187 218 0.0000 1.286804 35.0157 219 0.0000 1.290054 35.1042 220 0.0000 1.311071 35.6760 221 0.0000 1.320378 35.9293 222 0.0000 1.345217 36.6052 223 0.0000 1.368525 37.2395 224 0.0000 1.391189 37.8562 225 0.0000 1.406191 38.2644 226 0.0000 1.433012 38.9942 227 0.0000 1.479840 40.2685 228 0.0000 1.492245 40.6061 229 0.0000 1.501222 40.8503 230 0.0000 1.509308 41.0704 231 0.0000 1.511223 41.1225 232 0.0000 1.552320 42.2408 233 0.0000 1.554682 42.3051 234 0.0000 1.610779 43.8315 235 0.0000 1.635484 44.5038 236 0.0000 1.644636 44.7528 237 0.0000 1.653220 44.9864 238 0.0000 1.658255 45.1234 239 0.0000 1.667467 45.3741 240 0.0000 1.670792 45.4646 241 0.0000 1.674091 45.5543 242 0.0000 1.689773 45.9811 243 0.0000 1.700746 46.2796 244 0.0000 1.705044 46.3966 245 0.0000 1.707919 46.4748 246 0.0000 1.720131 46.8071 247 0.0000 1.721574 46.8464 248 0.0000 1.725734 46.9596 249 0.0000 1.733179 47.1622 250 0.0000 1.736008 47.2392 251 0.0000 1.737628 47.2833 252 0.0000 1.743125 47.4328 253 0.0000 1.746220 47.5171 254 0.0000 1.761509 47.9331 255 0.0000 1.770171 48.1688 256 0.0000 1.775748 48.3206 257 0.0000 1.778740 48.4020 258 0.0000 1.782957 48.5167 259 0.0000 1.784953 48.5710 260 0.0000 1.805010 49.1168 261 0.0000 1.809370 49.2355 262 0.0000 1.817157 49.4473 263 0.0000 1.826447 49.7002 264 0.0000 1.849436 50.3257 265 0.0000 1.887792 51.3694 266 0.0000 1.889800 51.4241 267 0.0000 1.890871 51.4532 268 0.0000 1.906156 51.8692 269 0.0000 1.922147 52.3043 270 0.0000 1.925085 52.3842 271 0.0000 1.931963 52.5714 272 0.0000 1.938864 52.7592 273 0.0000 1.944183 52.9039 274 0.0000 1.948283 53.0155 275 0.0000 1.951506 53.1032 276 0.0000 1.969916 53.6041 277 0.0000 1.970350 53.6160 278 0.0000 1.997696 54.3601 279 0.0000 2.001563 54.4653 280 0.0000 2.012413 54.7605 281 0.0000 2.026184 55.1353 282 0.0000 2.039888 55.5082 283 0.0000 2.042439 55.5776 284 0.0000 2.052592 55.8539 285 0.0000 2.062191 56.1151 286 0.0000 2.069671 56.3186 287 0.0000 2.094125 56.9840 288 0.0000 2.100469 57.1567 289 0.0000 2.112162 57.4748 290 0.0000 2.121003 57.7154 291 0.0000 2.131318 57.9961 292 0.0000 2.138684 58.1965 293 0.0000 2.159048 58.7507 294 0.0000 2.162233 58.8374 295 0.0000 2.166724 58.9596 296 0.0000 2.198893 59.8349 297 0.0000 2.208450 60.0950 298 0.0000 2.218963 60.3811 299 0.0000 2.224448 60.5303 300 0.0000 2.233606 60.7795 301 0.0000 2.243944 61.0608 302 0.0000 2.267138 61.6920 303 0.0000 2.276634 61.9504 304 0.0000 2.282409 62.1075 305 0.0000 2.290910 62.3388 306 0.0000 2.294413 62.4341 307 0.0000 2.305024 62.7229 308 0.0000 2.313195 62.9452 309 0.0000 2.336050 63.5671 310 0.0000 2.353402 64.0393 311 0.0000 2.365213 64.3607 312 0.0000 2.372098 64.5481 313 0.0000 2.402097 65.3644 314 0.0000 2.403069 65.3908 315 0.0000 2.414598 65.7045 316 0.0000 2.439650 66.3862 317 0.0000 2.464077 67.0510 318 0.0000 2.470309 67.2205 319 0.0000 2.481070 67.5134 320 0.0000 2.537515 69.0493 321 0.0000 2.542622 69.1883 322 0.0000 2.550614 69.4057 323 0.0000 2.555518 69.5392 324 0.0000 2.588607 70.4396 325 0.0000 2.594303 70.5946 326 0.0000 2.604677 70.8769 327 0.0000 2.623575 71.3911 328 0.0000 2.630306 71.5743 329 0.0000 2.648844 72.0787 330 0.0000 2.651765 72.1582 331 0.0000 2.668738 72.6201 332 0.0000 2.693218 73.2862 333 0.0000 2.694589 73.3235 334 0.0000 2.705215 73.6126 335 0.0000 2.709839 73.7385 336 0.0000 2.715282 73.8866 337 0.0000 2.717387 73.9439 338 0.0000 2.791689 75.9657 339 0.0000 2.816399 76.6381 340 0.0000 2.832292 77.0706 341 0.0000 2.851209 77.5853 342 0.0000 2.857693 77.7618 343 0.0000 2.884292 78.4856 344 0.0000 2.901247 78.9470 345 0.0000 2.913568 79.2822 346 0.0000 2.938681 79.9656 347 0.0000 2.955226 80.4158 348 0.0000 3.005398 81.7810 349 0.0000 3.008999 81.8790 350 0.0000 3.018550 82.1389 351 0.0000 3.064239 83.3822 352 0.0000 3.082879 83.8894 353 0.0000 3.114680 84.7548 354 0.0000 3.189479 86.7901 355 0.0000 3.190573 86.8199 356 0.0000 3.198922 87.0471 357 0.0000 3.200599 87.0927 358 0.0000 3.231714 87.9394 359 0.0000 3.320055 90.3433 360 0.0000 3.364749 91.5595 361 0.0000 3.451162 93.9109 362 0.0000 3.451626 93.9235 363 0.0000 3.456817 94.0648 364 0.0000 3.550956 96.6264 365 0.0000 3.570353 97.1543 366 0.0000 3.571982 97.1986 367 0.0000 3.751389 102.0805 368 0.0000 3.763155 102.4007 369 0.0000 4.085895 111.1829 370 0.0000 4.095399 111.4415 371 0.0000 22.101492 601.4122 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.106580 -0.091154 1 C : 0.057355 0.109077 2 C : -0.152423 0.477813 3 C : 0.108102 -0.091030 4 C : 0.055620 0.109106 5 C : -0.051408 0.145968 6 C : 0.000134 -0.054950 7 C : 0.015720 0.146202 8 C : -0.069706 -0.041248 9 C : -0.053554 0.145770 10 C : -0.005725 -0.054973 11 C : 0.019886 0.146210 12 C : -0.063842 -0.041342 13 C : 0.122056 -0.070004 14 C : -0.020736 0.091959 15 C : -0.020414 -0.042546 16 C : -0.071130 0.095974 17 C : -0.022586 -0.042269 18 C : -0.017561 0.089098 19 H : -0.001482 -0.005132 20 H : -0.014163 0.002046 21 H : -0.014735 0.002113 22 H : -0.000639 -0.005013 23 H : -0.012114 -0.006915 24 H : -0.001244 0.001694 25 H : -0.002161 -0.007620 26 H : -0.018552 0.001342 27 H : -0.015056 0.001322 28 H : -0.005093 0.001700 29 H : -0.000531 -0.007616 30 H : -0.012112 -0.006938 31 C : 0.042022 -0.007777 32 H : 0.030659 0.000941 33 H : 0.036192 0.002170 34 H : 0.052642 0.006022 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.020710 s : 3.020710 pz : 0.984802 p : 2.827947 px : 0.851868 py : 0.991278 dz2 : 0.003207 d : 0.044763 dxz : 0.007324 dyz : 0.005650 dx2y2 : 0.013830 dxy : 0.014750 1 C s : 3.091542 s : 3.091542 pz : 0.991441 p : 2.808311 px : 0.874544 py : 0.942326 dz2 : 0.003140 d : 0.042793 dxz : 0.007074 dyz : 0.006370 dx2y2 : 0.014657 dxy : 0.011551 2 C s : 3.245605 s : 3.245605 pz : 0.949338 p : 2.780135 px : 0.929370 py : 0.901427 dz2 : 0.010221 d : 0.118543 dxz : 0.019890 dyz : 0.028001 dx2y2 : 0.032299 dxy : 0.028131 f0 : 0.002131 f : 0.008140 f+1 : 0.000507 f-1 : 0.000681 f+2 : 0.000578 f-2 : 0.001036 f+3 : 0.002113 f-3 : 0.001094 3 C s : 3.022962 s : 3.022962 pz : 0.985050 p : 2.824167 px : 0.837295 py : 1.001822 dz2 : 0.003212 d : 0.044769 dxz : 0.007297 dyz : 0.005687 dx2y2 : 0.012879 dxy : 0.015693 4 C s : 3.089564 s : 3.089564 pz : 0.991625 p : 2.812007 px : 0.894000 py : 0.926383 dz2 : 0.003143 d : 0.042808 dxz : 0.006878 dyz : 0.006573 dx2y2 : 0.014085 dxy : 0.012129 5 C s : 3.277607 s : 3.277607 pz : 0.979936 p : 2.739800 px : 0.989195 py : 0.770669 dz2 : 0.002526 d : 0.034001 dxz : 0.006604 dyz : 0.002846 dx2y2 : 0.011889 dxy : 0.010136 6 C s : 3.157556 s : 3.157556 pz : 1.000184 p : 2.808485 px : 0.860496 py : 0.947805 dz2 : 0.002363 d : 0.033825 dxz : 0.002686 dyz : 0.006514 dx2y2 : 0.011820 dxy : 0.010442 7 C s : 3.159115 s : 3.159115 pz : 0.985659 p : 2.791312 px : 0.907537 py : 0.898116 dz2 : 0.002442 d : 0.033852 dxz : 0.004567 dyz : 0.004636 dx2y2 : 0.009796 dxy : 0.012410 8 C s : 3.263212 s : 3.263212 pz : 0.986825 p : 2.772565 px : 0.942834 py : 0.842906 dz2 : 0.002516 d : 0.033929 dxz : 0.006535 dyz : 0.002777 dx2y2 : 0.011403 dxy : 0.010698 9 C s : 3.275786 s : 3.275786 pz : 0.979660 p : 2.743755 px : 0.985120 py : 0.778976 dz2 : 0.002529 d : 0.034013 dxz : 0.006271 dyz : 0.003190 dx2y2 : 0.011404 dxy : 0.010619 10 C s : 3.157590 s : 3.157590 pz : 1.000897 p : 2.814296 px : 0.856283 py : 0.957115 dz2 : 0.002369 d : 0.033839 dxz : 0.002493 dyz : 0.006715 dx2y2 : 0.012210 dxy : 0.010052 11 C s : 3.159535 s : 3.159535 pz : 0.985389 p : 2.786729 px : 0.918841 py : 0.882499 dz2 : 0.002442 d : 0.033849 dxz : 0.005062 dyz : 0.004144 dx2y2 : 0.009926 dxy : 0.012275 12 C s : 3.262774 s : 3.262774 pz : 0.986500 p : 2.767145 px : 0.917128 py : 0.863517 dz2 : 0.002517 d : 0.033923 dxz : 0.006243 dyz : 0.003072 dx2y2 : 0.010871 dxy : 0.011220 13 C s : 2.957480 s : 2.957480 pz : 0.935270 p : 2.875882 px : 0.910486 py : 1.030126 dz2 : 0.006459 d : 0.044582 dxz : 0.005400 dyz : 0.009360 dx2y2 : 0.012926 dxy : 0.010437 14 C s : 3.245470 s : 3.245470 pz : 0.933266 p : 2.741697 px : 0.904701 py : 0.903730 dz2 : 0.003794 d : 0.033570 dxz : 0.003906 dyz : 0.008026 dx2y2 : 0.008079 dxy : 0.009764 15 C s : 3.214948 s : 3.214948 pz : 0.954159 p : 2.772055 px : 0.921260 py : 0.896636 dz2 : 0.003755 d : 0.033411 dxz : 0.004041 dyz : 0.007668 dx2y2 : 0.008172 dxy : 0.009776 16 C s : 3.045236 s : 3.045236 pz : 0.976261 p : 2.982551 px : 1.002587 py : 1.003703 dz2 : 0.006126 d : 0.043343 dxz : 0.005494 dyz : 0.009158 dx2y2 : 0.011020 dxy : 0.011546 17 C s : 3.217676 s : 3.217676 pz : 0.961437 p : 2.771564 px : 0.900050 py : 0.910076 dz2 : 0.003757 d : 0.033345 dxz : 0.003927 dyz : 0.007808 dx2y2 : 0.008262 dxy : 0.009591 18 C s : 3.244434 s : 3.244434 pz : 0.929353 p : 2.739529 px : 0.924581 py : 0.885595 dz2 : 0.003799 d : 0.033598 dxz : 0.004014 dyz : 0.008014 dx2y2 : 0.007911 dxy : 0.009860 19 H s : 0.977444 s : 0.977444 pz : 0.007963 p : 0.024038 px : 0.010182 py : 0.005893 20 H s : 0.990583 s : 0.990583 pz : 0.007563 p : 0.023580 px : 0.009268 py : 0.006749 21 H s : 0.991120 s : 0.991120 pz : 0.007652 p : 0.023615 px : 0.010135 py : 0.005828 22 H s : 0.976627 s : 0.976627 pz : 0.008004 p : 0.024011 px : 0.009189 py : 0.006818 23 H s : 0.988075 s : 0.988075 pz : 0.005093 p : 0.024039 px : 0.005167 py : 0.013779 24 H s : 0.977597 s : 0.977597 pz : 0.005219 p : 0.023648 px : 0.014761 py : 0.003668 25 H s : 0.978432 s : 0.978432 pz : 0.005098 p : 0.023728 px : 0.008155 py : 0.010476 26 H s : 0.994923 s : 0.994923 pz : 0.004976 p : 0.023629 px : 0.004851 py : 0.013803 27 H s : 0.991503 s : 0.991503 pz : 0.004968 p : 0.023554 px : 0.004111 py : 0.014475 28 H s : 0.981372 s : 0.981372 pz : 0.005220 p : 0.023721 px : 0.014328 py : 0.004174 29 H s : 0.976848 s : 0.976848 pz : 0.005099 p : 0.023683 px : 0.009394 py : 0.009190 30 H s : 0.988087 s : 0.988087 pz : 0.005087 p : 0.024026 px : 0.004375 py : 0.014564 31 C s : 2.957629 s : 2.957629 pz : 1.013526 p : 2.974870 px : 1.008440 py : 0.952903 dz2 : 0.004350 d : 0.025479 dxz : 0.004617 dyz : 0.005180 dx2y2 : 0.005809 dxy : 0.005522 32 H s : 0.945137 s : 0.945137 pz : 0.005840 p : 0.024204 px : 0.012357 py : 0.006007 33 H s : 0.939440 s : 0.939440 pz : 0.012595 p : 0.024368 px : 0.006202 py : 0.005571 34 H s : 0.922452 s : 0.922452 pz : 0.009883 p : 0.024906 px : 0.009625 py : 0.005398 SPIN 0 C s : -0.017522 s : -0.017522 pz : -0.045774 p : -0.077749 px : -0.018162 py : -0.013813 dz2 : 0.000130 d : 0.004117 dxz : 0.002456 dyz : 0.001350 dx2y2 : 0.000092 dxy : 0.000089 1 C s : 0.011879 s : 0.011879 pz : 0.090097 p : 0.097326 px : 0.000594 py : 0.006635 dz2 : -0.000196 d : -0.000129 dxz : 0.000499 dyz : -0.000384 dx2y2 : -0.000008 dxy : -0.000039 2 C s : 0.033517 s : 0.033517 pz : 0.404420 p : 0.443934 px : 0.020701 py : 0.018813 dz2 : -0.001010 d : 0.001324 dxz : 0.000697 dyz : 0.000444 dx2y2 : 0.000529 dxy : 0.000663 f0 : -0.000423 f : -0.000961 f+1 : -0.000276 f-1 : -0.000287 f+2 : 0.000002 f-2 : 0.000017 f+3 : 0.000016 f-3 : -0.000011 3 C s : -0.017535 s : -0.017535 pz : -0.045741 p : -0.077613 px : -0.017611 py : -0.014261 dz2 : 0.000128 d : 0.004118 dxz : 0.002069 dyz : 0.001739 dx2y2 : 0.000072 dxy : 0.000109 4 C s : 0.011888 s : 0.011888 pz : 0.090090 p : 0.097348 px : 0.000448 py : 0.006810 dz2 : -0.000196 d : -0.000130 dxz : 0.000522 dyz : -0.000409 dx2y2 : -0.000018 dxy : -0.000029 5 C s : 0.022392 s : 0.022392 pz : 0.109700 p : 0.124167 px : 0.007603 py : 0.006864 dz2 : -0.000248 d : -0.000592 dxz : -0.000228 dyz : -0.000032 dx2y2 : -0.000035 dxy : -0.000049 6 C s : -0.011828 s : -0.011828 pz : -0.030967 p : -0.044909 px : -0.005632 py : -0.008310 dz2 : 0.000047 d : 0.001786 dxz : 0.000160 dyz : 0.001515 dx2y2 : 0.000021 dxy : 0.000043 7 C s : 0.017955 s : 0.017955 pz : 0.115766 p : 0.128669 px : 0.006614 py : 0.006289 dz2 : -0.000257 d : -0.000423 dxz : -0.000059 dyz : -0.000098 dx2y2 : -0.000013 dxy : 0.000004 8 C s : -0.007279 s : -0.007279 pz : -0.024140 p : -0.035658 px : -0.008627 py : -0.002891 dz2 : 0.000078 d : 0.001689 dxz : 0.001469 dyz : 0.000109 dx2y2 : 0.000028 dxy : 0.000004 9 C s : 0.022336 s : 0.022336 pz : 0.109476 p : 0.124027 px : 0.007745 py : 0.006806 dz2 : -0.000248 d : -0.000593 dxz : -0.000232 dyz : -0.000029 dx2y2 : -0.000029 dxy : -0.000055 10 C s : -0.011816 s : -0.011816 pz : -0.030985 p : -0.044942 px : -0.005423 py : -0.008533 dz2 : 0.000046 d : 0.001785 dxz : 0.000084 dyz : 0.001589 dx2y2 : 0.000018 dxy : 0.000046 11 C s : 0.017963 s : 0.017963 pz : 0.115733 p : 0.128671 px : 0.006622 py : 0.006315 dz2 : -0.000257 d : -0.000424 dxz : -0.000060 dyz : -0.000098 dx2y2 : -0.000006 dxy : -0.000003 12 C s : -0.007297 s : -0.007297 pz : -0.024191 p : -0.035734 px : -0.008470 py : -0.003074 dz2 : 0.000079 d : 0.001689 dxz : 0.001381 dyz : 0.000197 dx2y2 : 0.000029 dxy : 0.000003 13 C s : -0.013756 s : -0.013756 pz : -0.030038 p : -0.060787 px : -0.014415 py : -0.016334 dz2 : 0.000143 d : 0.004539 dxz : 0.000077 dyz : 0.004091 dx2y2 : 0.000120 dxy : 0.000108 14 C s : 0.013322 s : 0.013322 pz : 0.033885 p : 0.079100 px : 0.038819 py : 0.006396 dz2 : -0.000103 d : -0.000464 dxz : -0.000124 dyz : -0.000146 dx2y2 : -0.000020 dxy : -0.000070 15 C s : -0.008442 s : -0.008442 pz : -0.018676 p : -0.035286 px : -0.012013 py : -0.004597 dz2 : 0.000195 d : 0.001181 dxz : 0.000076 dyz : 0.000384 dx2y2 : 0.000108 dxy : 0.000419 16 C s : 0.011917 s : 0.011917 pz : 0.053670 p : 0.084422 px : 0.026145 py : 0.004607 dz2 : -0.000163 d : -0.000364 dxz : -0.000127 dyz : -0.000009 dx2y2 : -0.000055 dxy : -0.000011 17 C s : -0.008328 s : -0.008328 pz : -0.018450 p : -0.035098 px : -0.012015 py : -0.004634 dz2 : 0.000192 d : 0.001157 dxz : 0.000054 dyz : 0.000380 dx2y2 : 0.000043 dxy : 0.000487 18 C s : 0.012942 s : 0.012942 pz : 0.032316 p : 0.076621 px : 0.038732 py : 0.005573 dz2 : -0.000102 d : -0.000466 dxz : -0.000132 dyz : -0.000136 dx2y2 : -0.000008 dxy : -0.000089 19 H s : -0.005450 s : -0.005450 pz : 0.000167 p : 0.000319 px : 0.000157 py : -0.000005 20 H s : 0.002206 s : 0.002206 pz : -0.000094 p : -0.000159 px : -0.000056 py : -0.000009 21 H s : 0.002274 s : 0.002274 pz : -0.000095 p : -0.000161 px : -0.000057 py : -0.000009 22 H s : -0.005318 s : -0.005318 pz : 0.000156 p : 0.000306 px : 0.000153 py : -0.000004 23 H s : -0.007565 s : -0.007565 pz : 0.000596 p : 0.000650 px : 0.000009 py : 0.000046 24 H s : 0.001886 s : 0.001886 pz : -0.000168 p : -0.000192 px : -0.000015 py : -0.000010 25 H s : -0.008374 s : -0.008374 pz : 0.000721 p : 0.000754 px : 0.000009 py : 0.000024 26 H s : 0.001475 s : 0.001475 pz : -0.000116 p : -0.000133 px : -0.000012 py : -0.000005 27 H s : 0.001455 s : 0.001455 pz : -0.000116 p : -0.000133 px : -0.000011 py : -0.000006 28 H s : 0.001893 s : 0.001893 pz : -0.000168 p : -0.000192 px : -0.000015 py : -0.000010 29 H s : -0.008370 s : -0.008370 pz : 0.000722 p : 0.000754 px : 0.000017 py : 0.000015 30 H s : -0.007588 s : -0.007588 pz : 0.000595 p : 0.000650 px : 0.000006 py : 0.000049 31 C s : -0.002424 s : -0.002424 pz : -0.001261 p : -0.005998 px : -0.000990 py : -0.003747 dz2 : 0.000002 d : 0.000645 dxz : 0.000096 dyz : 0.000349 dx2y2 : 0.000006 dxy : 0.000192 32 H s : 0.000952 s : 0.000952 pz : 0.000009 p : -0.000011 px : -0.000006 py : -0.000014 33 H s : 0.002191 s : 0.002191 pz : -0.000013 p : -0.000021 px : 0.000006 py : -0.000014 34 H s : 0.006048 s : 0.006048 pz : -0.000007 p : -0.000026 px : -0.000007 py : -0.000011 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.221128 -0.036349 1 C : 0.019088 0.088247 2 C : -0.922721 0.400871 3 C : 0.221295 -0.036328 4 C : 0.018890 0.088287 5 C : 0.002392 0.108336 6 C : -0.037021 -0.026562 7 C : -0.028109 0.114554 8 C : -0.021501 -0.019847 9 C : 0.002442 0.108212 10 C : -0.038141 -0.026604 11 C : -0.027462 0.114543 12 C : -0.020858 -0.019894 13 C : 0.216416 -0.025551 14 C : 0.010513 0.069891 15 C : -0.031297 -0.022796 16 C : -0.027231 0.072658 17 C : -0.030382 -0.023004 18 C : 0.010787 0.067568 19 H : 0.040222 -0.000825 20 H : 0.031248 0.000422 21 H : 0.031166 0.000484 22 H : 0.040340 -0.000816 23 H : 0.034622 -0.000521 24 H : 0.032094 -0.000014 25 H : 0.031964 -0.000527 26 H : 0.030708 -0.000061 27 H : 0.031216 -0.000063 28 H : 0.031347 -0.000012 29 H : 0.032350 -0.000527 30 H : 0.034588 -0.000520 31 C : -0.059925 -0.001048 32 H : 0.035735 0.000784 33 H : 0.038385 0.001799 34 H : 0.045711 0.005213 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.745316 s : 2.745316 pz : 0.924480 p : 2.918430 px : 1.000779 py : 0.993172 dz2 : 0.007360 d : 0.115126 dxz : 0.015808 dyz : 0.011970 dx2y2 : 0.044683 dxy : 0.035305 1 C s : 2.830886 s : 2.830886 pz : 0.970220 p : 3.039186 px : 1.030422 py : 1.038544 dz2 : 0.007685 d : 0.110840 dxz : 0.014002 dyz : 0.012530 dx2y2 : 0.043022 dxy : 0.033601 2 C s : 2.982712 s : 2.982712 pz : 0.992971 p : 3.326354 px : 1.168861 py : 1.164522 dz2 : 0.043421 d : 0.544316 dxz : 0.073466 dyz : 0.083499 dx2y2 : 0.161531 dxy : 0.182399 f0 : 0.006624 f : 0.069339 f+1 : 0.005441 f-1 : 0.007059 f+2 : 0.005246 f-2 : 0.008908 f+3 : 0.023749 f-3 : 0.012313 3 C s : 2.745260 s : 2.745260 pz : 0.924596 p : 2.918210 px : 1.004229 py : 0.989385 dz2 : 0.007361 d : 0.115235 dxz : 0.015618 dyz : 0.012194 dx2y2 : 0.042330 dxy : 0.037733 4 C s : 2.830848 s : 2.830848 pz : 0.970087 p : 3.039461 px : 1.029058 py : 1.040315 dz2 : 0.007687 d : 0.110801 dxz : 0.013626 dyz : 0.012912 dx2y2 : 0.041032 dxy : 0.035544 5 C s : 2.855991 s : 2.855991 pz : 0.964216 p : 3.052371 px : 1.043660 py : 1.044494 dz2 : 0.006158 d : 0.089246 dxz : 0.013813 dyz : 0.005206 dx2y2 : 0.033153 dxy : 0.030917 6 C s : 2.861433 s : 2.861433 pz : 0.982197 p : 3.085510 px : 1.039398 py : 1.063915 dz2 : 0.005983 d : 0.090078 dxz : 0.004913 dyz : 0.014001 dx2y2 : 0.034287 dxy : 0.030894 7 C s : 2.864207 s : 2.864207 pz : 0.969007 p : 3.074484 px : 1.050486 py : 1.054991 dz2 : 0.006068 d : 0.089418 dxz : 0.009276 dyz : 0.009500 dx2y2 : 0.029253 dxy : 0.035321 8 C s : 2.859350 s : 2.859350 pz : 0.971758 p : 3.071394 px : 1.058733 py : 1.040903 dz2 : 0.006245 d : 0.090757 dxz : 0.013989 dyz : 0.005025 dx2y2 : 0.034170 dxy : 0.031326 9 C s : 2.855848 s : 2.855848 pz : 0.964148 p : 3.052471 px : 1.042345 py : 1.045978 dz2 : 0.006157 d : 0.089239 dxz : 0.013066 dyz : 0.005980 dx2y2 : 0.032105 dxy : 0.031931 10 C s : 2.861477 s : 2.861477 pz : 0.982526 p : 3.086669 px : 1.038688 py : 1.065455 dz2 : 0.005983 d : 0.089995 dxz : 0.004451 dyz : 0.014473 dx2y2 : 0.035159 dxy : 0.029929 11 C s : 2.864210 s : 2.864210 pz : 0.968859 p : 3.073746 px : 1.053349 py : 1.051538 dz2 : 0.006077 d : 0.089506 dxz : 0.010443 dyz : 0.008353 dx2y2 : 0.029588 dxy : 0.035046 12 C s : 2.859281 s : 2.859281 pz : 0.971726 p : 3.070794 px : 1.056896 py : 1.042172 dz2 : 0.006245 d : 0.090783 dxz : 0.013287 dyz : 0.005732 dx2y2 : 0.033049 dxy : 0.032470 13 C s : 2.747998 s : 2.747998 pz : 0.945728 p : 2.919807 px : 0.985907 py : 0.988172 dz2 : 0.012927 d : 0.115779 dxz : 0.015132 dyz : 0.024973 dx2y2 : 0.028868 dxy : 0.033877 14 C s : 2.854676 s : 2.854676 pz : 0.990910 p : 3.046547 px : 1.009069 py : 1.046568 dz2 : 0.008796 d : 0.088263 dxz : 0.010290 dyz : 0.019585 dx2y2 : 0.023723 dxy : 0.025869 15 C s : 2.860732 s : 2.860732 pz : 1.001265 p : 3.080308 px : 1.021967 py : 1.057075 dz2 : 0.008814 d : 0.090257 dxz : 0.010663 dyz : 0.019413 dx2y2 : 0.023911 dxy : 0.027456 16 C s : 2.854754 s : 2.854754 pz : 0.988548 p : 3.064218 px : 1.036153 py : 1.039517 dz2 : 0.013560 d : 0.108259 dxz : 0.015325 dyz : 0.020799 dx2y2 : 0.029207 dxy : 0.029368 17 C s : 2.860614 s : 2.860614 pz : 1.003499 p : 3.079608 px : 1.017586 py : 1.058523 dz2 : 0.008802 d : 0.090161 dxz : 0.010313 dyz : 0.019928 dx2y2 : 0.024351 dxy : 0.026766 18 C s : 2.854671 s : 2.854671 pz : 0.990719 p : 3.046197 px : 1.008002 py : 1.047475 dz2 : 0.008831 d : 0.088345 dxz : 0.010559 dyz : 0.019595 dx2y2 : 0.023283 dxy : 0.026078 19 H s : 0.889697 s : 0.889697 pz : 0.022774 p : 0.070080 px : 0.029244 py : 0.018063 20 H s : 0.900482 s : 0.900482 pz : 0.021752 p : 0.068270 px : 0.026851 py : 0.019667 21 H s : 0.900611 s : 0.900611 pz : 0.021908 p : 0.068223 px : 0.029042 py : 0.017272 22 H s : 0.889613 s : 0.889613 pz : 0.022929 p : 0.070047 px : 0.026564 py : 0.020555 23 H s : 0.894875 s : 0.894875 pz : 0.014893 p : 0.070503 px : 0.016062 py : 0.039549 24 H s : 0.899580 s : 0.899580 pz : 0.015241 p : 0.068326 px : 0.041175 py : 0.011910 25 H s : 0.899545 s : 0.899545 pz : 0.014818 p : 0.068492 px : 0.023558 py : 0.030116 26 H s : 0.900776 s : 0.900776 pz : 0.014339 p : 0.068515 px : 0.015448 py : 0.038728 27 H s : 0.900260 s : 0.900260 pz : 0.014332 p : 0.068524 px : 0.013466 py : 0.040726 28 H s : 0.900389 s : 0.900389 pz : 0.015223 p : 0.068264 px : 0.039809 py : 0.013231 29 H s : 0.899132 s : 0.899132 pz : 0.014821 p : 0.068518 px : 0.026999 py : 0.026698 30 H s : 0.894936 s : 0.894936 pz : 0.014886 p : 0.070476 px : 0.013928 py : 0.041662 31 C s : 2.835896 s : 2.835896 pz : 1.069375 p : 3.153898 px : 1.067965 py : 1.016558 dz2 : 0.012791 d : 0.070131 dxz : 0.012912 dyz : 0.012741 dx2y2 : 0.017359 dxy : 0.014328 32 H s : 0.898194 s : 0.898194 pz : 0.014407 p : 0.066070 px : 0.034119 py : 0.017545 33 H s : 0.895422 s : 0.895422 pz : 0.034662 p : 0.066193 px : 0.015475 py : 0.016055 34 H s : 0.887962 s : 0.887962 pz : 0.025792 p : 0.066327 px : 0.025268 py : 0.015267 SPIN 0 C s : -0.003274 s : -0.003274 pz : -0.032103 p : -0.042728 px : -0.005292 py : -0.005333 dz2 : 0.000286 d : 0.009653 dxz : 0.005450 dyz : 0.003034 dx2y2 : 0.000389 dxy : 0.000493 1 C s : 0.002273 s : 0.002273 pz : 0.082752 p : 0.086187 px : 0.000973 py : 0.002462 dz2 : -0.000194 d : -0.000212 dxz : 0.001171 dyz : -0.000880 dx2y2 : -0.000110 dxy : -0.000199 2 C s : 0.012527 s : 0.012527 pz : 0.380628 p : 0.399766 px : 0.011041 py : 0.008097 dz2 : -0.001338 d : -0.009019 dxz : -0.002273 dyz : -0.002147 dx2y2 : -0.001251 dxy : -0.002011 f0 : -0.000760 f : -0.002403 f+1 : -0.000401 f-1 : -0.000398 f+2 : -0.000039 f-2 : -0.000340 f+3 : -0.000172 f-3 : -0.000293 3 C s : -0.003274 s : -0.003274 pz : -0.032089 p : -0.042710 px : -0.004811 py : -0.005809 dz2 : 0.000281 d : 0.009655 dxz : 0.004627 dyz : 0.003865 dx2y2 : 0.000319 dxy : 0.000563 4 C s : 0.002275 s : 0.002275 pz : 0.082791 p : 0.086226 px : 0.000961 py : 0.002474 dz2 : -0.000194 d : -0.000214 dxz : 0.001217 dyz : -0.000928 dx2y2 : -0.000123 dxy : -0.000186 5 C s : 0.003546 s : 0.003546 pz : 0.099062 p : 0.106369 px : 0.004427 py : 0.002880 dz2 : -0.000298 d : -0.001579 dxz : -0.000587 dyz : -0.000152 dx2y2 : -0.000245 dxy : -0.000297 6 C s : -0.001944 s : -0.001944 pz : -0.024314 p : -0.029071 px : -0.001906 py : -0.002852 dz2 : 0.000094 d : 0.004453 dxz : 0.000371 dyz : 0.003536 dx2y2 : 0.000198 dxy : 0.000254 7 C s : 0.003604 s : 0.003604 pz : 0.105745 p : 0.112030 px : 0.003549 py : 0.002735 dz2 : -0.000290 d : -0.001079 dxz : -0.000221 dyz : -0.000228 dx2y2 : -0.000168 dxy : -0.000171 8 C s : -0.001537 s : -0.001537 pz : -0.018439 p : -0.022454 px : -0.002890 py : -0.001124 dz2 : 0.000173 d : 0.004144 dxz : 0.003326 dyz : 0.000323 dx2y2 : 0.000154 dxy : 0.000168 9 C s : 0.003539 s : 0.003539 pz : 0.098898 p : 0.106254 px : 0.004622 py : 0.002733 dz2 : -0.000298 d : -0.001580 dxz : -0.000576 dyz : -0.000164 dx2y2 : -0.000223 dxy : -0.000320 10 C s : -0.001943 s : -0.001943 pz : -0.024341 p : -0.029111 px : -0.001827 py : -0.002943 dz2 : 0.000093 d : 0.004450 dxz : 0.000212 dyz : 0.003689 dx2y2 : 0.000177 dxy : 0.000278 11 C s : 0.003605 s : 0.003605 pz : 0.105705 p : 0.112019 px : 0.003578 py : 0.002736 dz2 : -0.000290 d : -0.001081 dxz : -0.000235 dyz : -0.000216 dx2y2 : -0.000161 dxy : -0.000179 12 C s : -0.001539 s : -0.001539 pz : -0.018475 p : -0.022499 px : -0.002823 py : -0.001201 dz2 : 0.000173 d : 0.004145 dxz : 0.003117 dyz : 0.000533 dx2y2 : 0.000168 dxy : 0.000154 13 C s : -0.002941 s : -0.002941 pz : -0.018997 p : -0.033672 px : -0.007796 py : -0.006879 dz2 : 0.000381 d : 0.011062 dxz : 0.000206 dyz : 0.009531 dx2y2 : 0.000563 dxy : 0.000381 14 C s : 0.003605 s : 0.003605 pz : 0.031422 p : 0.067545 px : 0.032114 py : 0.004009 dz2 : -0.000261 d : -0.001259 dxz : -0.000170 dyz : -0.000399 dx2y2 : -0.000139 dxy : -0.000289 15 C s : -0.001292 s : -0.001292 pz : -0.014760 p : -0.024500 px : -0.008300 py : -0.001440 dz2 : 0.000440 d : 0.002997 dxz : 0.000197 dyz : 0.000880 dx2y2 : 0.000379 dxy : 0.001100 16 C s : 0.002486 s : 0.002486 pz : 0.047037 p : 0.071184 px : 0.022261 py : 0.001886 dz2 : -0.000368 d : -0.001012 dxz : -0.000203 dyz : -0.000117 dx2y2 : -0.000195 dxy : -0.000129 17 C s : -0.001276 s : -0.001276 pz : -0.014614 p : -0.024668 px : -0.008509 py : -0.001545 dz2 : 0.000434 d : 0.002940 dxz : 0.000138 dyz : 0.000881 dx2y2 : 0.000199 dxy : 0.001288 18 C s : 0.003544 s : 0.003544 pz : 0.029945 p : 0.065286 px : 0.032480 py : 0.002861 dz2 : -0.000260 d : -0.001262 dxz : -0.000185 dyz : -0.000381 dx2y2 : -0.000119 dxy : -0.000318 19 H s : -0.002425 s : -0.002425 pz : 0.000752 p : 0.001600 px : 0.000767 py : 0.000081 20 H s : 0.001107 s : 0.001107 pz : -0.000388 p : -0.000685 px : -0.000242 py : -0.000056 21 H s : 0.001156 s : 0.001156 pz : -0.000385 p : -0.000673 px : -0.000249 py : -0.000039 22 H s : -0.002358 s : -0.002358 pz : 0.000717 p : 0.001542 px : 0.000742 py : 0.000083 23 H s : -0.003422 s : -0.003422 pz : 0.002325 p : 0.002901 px : 0.000141 py : 0.000434 24 H s : 0.000815 s : 0.000815 pz : -0.000608 p : -0.000829 px : -0.000129 py : -0.000092 25 H s : -0.003695 s : -0.003695 pz : 0.002633 p : 0.003169 px : 0.000244 py : 0.000292 26 H s : 0.000573 s : 0.000573 pz : -0.000455 p : -0.000634 px : -0.000082 py : -0.000097 27 H s : 0.000569 s : 0.000569 pz : -0.000454 p : -0.000632 px : -0.000084 py : -0.000094 28 H s : 0.000816 s : 0.000816 pz : -0.000608 p : -0.000828 px : -0.000127 py : -0.000094 29 H s : -0.003695 s : -0.003695 pz : 0.002634 p : 0.003168 px : 0.000290 py : 0.000244 30 H s : -0.003423 s : -0.003423 pz : 0.002324 p : 0.002903 px : 0.000123 py : 0.000457 31 C s : -0.000532 s : -0.000532 pz : -0.000286 p : -0.002227 px : -0.000180 py : -0.001761 dz2 : 0.000029 d : 0.001711 dxz : 0.000294 dyz : 0.000846 dx2y2 : 0.000082 dxy : 0.000461 32 H s : 0.000846 s : 0.000846 pz : 0.000005 p : -0.000061 px : -0.000022 py : -0.000044 33 H s : 0.001875 s : 0.001875 pz : -0.000029 p : -0.000076 px : -0.000007 py : -0.000039 34 H s : 0.005312 s : 0.005312 pz : -0.000042 p : -0.000099 px : -0.000042 py : -0.000015 ***************************** * 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 5.8934 6.0000 0.1066 3.7779 3.7751 0.0028 1 C 5.9426 6.0000 0.0574 3.7933 3.7849 0.0084 2 C 6.1524 6.0000 -0.1524 4.2087 4.0382 0.1705 3 C 5.8919 6.0000 0.1081 3.7791 3.7764 0.0028 4 C 5.9444 6.0000 0.0556 3.7904 3.7819 0.0084 5 C 6.0514 6.0000 -0.0514 3.8033 3.7903 0.0130 6 C 5.9999 6.0000 0.0001 3.8142 3.8130 0.0012 7 C 5.9843 6.0000 0.0157 3.8123 3.7983 0.0140 8 C 6.0697 6.0000 -0.0697 3.8109 3.8101 0.0007 9 C 6.0536 6.0000 -0.0536 3.8112 3.7982 0.0130 10 C 6.0057 6.0000 -0.0057 3.8148 3.8136 0.0012 11 C 5.9801 6.0000 0.0199 3.8084 3.7944 0.0140 12 C 6.0638 6.0000 -0.0638 3.8098 3.8091 0.0007 13 C 5.8779 6.0000 0.1221 3.8106 3.8086 0.0019 14 C 6.0207 6.0000 -0.0207 3.8118 3.8066 0.0052 15 C 6.0204 6.0000 -0.0204 3.8535 3.8527 0.0008 16 C 6.0711 6.0000 -0.0711 3.9562 3.9504 0.0057 17 C 6.0226 6.0000 -0.0226 3.8523 3.8515 0.0008 18 C 6.0176 6.0000 -0.0176 3.8116 3.8068 0.0048 19 H 1.0015 1.0000 -0.0015 0.9925 0.9925 0.0000 20 H 1.0142 1.0000 -0.0142 0.9889 0.9889 0.0000 21 H 1.0147 1.0000 -0.0147 0.9889 0.9889 0.0000 22 H 1.0006 1.0000 -0.0006 0.9923 0.9922 0.0000 23 H 1.0121 1.0000 -0.0121 0.9945 0.9945 0.0001 24 H 1.0012 1.0000 -0.0012 0.9798 0.9798 0.0000 25 H 1.0022 1.0000 -0.0022 0.9796 0.9795 0.0001 26 H 1.0186 1.0000 -0.0186 0.9848 0.9848 0.0000 27 H 1.0151 1.0000 -0.0151 0.9845 0.9845 0.0000 28 H 1.0051 1.0000 -0.0051 0.9803 0.9803 0.0000 29 H 1.0005 1.0000 -0.0005 0.9795 0.9794 0.0001 30 H 1.0121 1.0000 -0.0121 0.9947 0.9947 0.0001 31 C 5.9580 6.0000 0.0420 3.9075 3.9075 0.0000 32 H 0.9693 1.0000 0.0307 0.9941 0.9941 0.0000 33 H 0.9638 1.0000 0.0362 0.9909 0.9909 0.0000 34 H 0.9474 1.0000 0.0526 0.9855 0.9854 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.2254 B( 0-C , 2-C ) : 1.2167 B( 0-C , 5-C ) : 1.2619 B( 1-C , 4-C ) : 1.0616 B( 1-C , 8-C ) : 1.3779 B( 2-C , 3-C ) : 1.2177 B( 2-C , 13-C ) : 1.1652 B( 3-C , 4-C ) : 1.2236 B( 3-C , 9-C ) : 1.2645 B( 4-C , 12-C ) : 1.3789 B( 5-C , 6-C ) : 1.3679 B( 5-C , 30-H ) : 0.9969 B( 6-C , 7-C ) : 1.3561 B( 6-C , 28-H ) : 0.9806 B( 7-C , 8-C ) : 1.3405 B( 7-C , 29-H ) : 0.9787 B( 8-C , 27-H ) : 0.9865 B( 9-C , 10-C ) : 1.3718 B( 9-C , 23-H ) : 0.9961 B( 10-C , 11-C ) : 1.3537 B( 10-C , 24-H ) : 0.9798 B( 11-C , 12-C ) : 1.3396 B( 11-C , 25-H ) : 0.9795 B( 12-C , 26-H ) : 0.9860 B( 13-C , 14-C ) : 1.2856 B( 13-C , 18-C ) : 1.2809 B( 14-C , 15-C ) : 1.3790 B( 14-C , 19-H ) : 0.9867 B( 15-C , 16-C ) : 1.3658 B( 15-C , 20-H ) : 0.9794 B( 16-C , 17-C ) : 1.3582 B( 16-C , 31-C ) : 1.0732 B( 17-C , 18-C ) : 1.3861 B( 17-C , 21-H ) : 0.9813 B( 18-C , 22-H ) : 0.9869 B( 31-C , 32-H ) : 0.9570 B( 31-C , 33-H ) : 0.9543 B( 31-C , 34-H ) : 0.9471 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 40 sec Total time .... 40.370 sec Sum of individual times .... 38.696 sec ( 95.9%) Fock matrix formation .... 35.258 sec ( 87.3%) XC integration .... 5.885 sec ( 16.7% of F) Basis function eval. .... 0.261 sec ( 4.4% of XC) Density eval. .... 0.374 sec ( 6.4% of XC) XC-Functional eval. .... 0.041 sec ( 0.7% of XC) XC-Potential eval. .... 0.616 sec ( 10.5% of XC) Diagonalization .... 1.000 sec ( 2.5%) Density matrix formation .... 0.088 sec ( 0.2%) Population analysis .... 0.221 sec ( 0.5%) Initial guess .... 0.473 sec ( 1.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.550 sec ( 1.4%) Grid generation .... 1.105 sec ( 2.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -768.955596762759 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 35 Basis set dimensions ... 372 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 : 0.000401001 -0.000033419 0.000056310 2 C : 0.000345068 0.000205341 0.000060503 3 C : 0.000029061 0.000823230 0.000053269 4 C : -0.000368813 0.000025074 -0.000090732 5 C : -0.000320339 0.000264643 -0.000037792 6 C : -0.000007921 0.000905839 -0.000095577 7 C : -0.000706057 0.000475644 -0.000117395 8 C : -0.000478838 -0.000677944 -0.000015785 9 C : 0.000396799 -0.001186651 0.000034046 10 C : 0.000093253 0.000891099 0.000084276 11 C : 0.000737724 0.000400543 0.000113989 12 C : 0.000403702 -0.000727806 0.000013793 13 C : -0.000522903 -0.001144912 -0.000048505 14 C : 0.000015846 -0.000124863 -0.000046841 15 C : -0.000597676 -0.000604765 0.000367423 16 C : -0.000917319 0.000250829 0.000727870 17 C : 0.000256007 0.001212724 0.000136738 18 C : 0.000913636 0.000133063 -0.000776490 19 C : 0.000477442 -0.000658219 -0.000364831 20 H : -0.000298785 0.000309684 0.000106391 21 H : -0.000067079 -0.000062828 0.000045304 22 H : 0.000052989 -0.000064869 -0.000010891 23 H : 0.000348396 0.000277038 -0.000097019 24 H : 0.000258167 0.000041286 -0.000168036 25 H : 0.000141215 0.000055559 -0.000019929 26 H : 0.000025594 -0.000143762 -0.000025288 27 H : 0.000065997 -0.000213050 -0.000002459 28 H : -0.000083815 -0.000207961 -0.000000359 29 H : -0.000126928 0.000066826 0.000022693 30 H : -0.000040409 -0.000144704 0.000022251 31 H : -0.000255527 0.000061319 0.000174659 32 C : -0.000508444 0.000248673 -0.000340814 33 H : -0.000095202 -0.000217073 0.000261802 34 H : 0.000323319 -0.000223012 -0.000004242 35 H : 0.000110841 -0.000212577 -0.000018330 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0040813014 RMS gradient ... 0.0003982942 MAX gradient ... 0.0012127242 ------- TIMINGS ------- Total SCF gradient time ... 9.546 sec One electron gradient .... 0.082 sec ( 0.9%) Prescreening matrices .... 0.048 sec ( 0.5%) Two electron gradient .... 7.108 sec ( 74.5%) XC gradient .... 1.947 sec ( 20.4%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... MePhfluorenerad.gbw Electron density file ... MePhfluorenerad.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.009368, 4.136657 -0.136729) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.61466 -10.04725 -0.05926 Nuclear contribution : 0.66875 10.58533 0.07666 ----------------------------------------- Total Dipole Moment : 0.05408 0.53808 0.01740 ----------------------------------------- Magnitude (a.u.) : 0.54107 Magnitude (Debye) : 1.37530 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 35 Central differences ... used Number of displacements ... 210 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >MePhfluorenerad.lastscf Integral program output ... >MePhfluorenerad.lastint Gradient program output ... >MePhfluorenerad.lastgrad Dipole moment program output ... >MePhfluorenerad.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: 28.23 cm**-1 7: 54.87 cm**-1 8: 69.53 cm**-1 9: 70.40 cm**-1 10: 112.92 cm**-1 11: 144.40 cm**-1 12: 157.03 cm**-1 13: 190.81 cm**-1 14: 231.91 cm**-1 15: 285.70 cm**-1 16: 295.33 cm**-1 17: 315.03 cm**-1 18: 361.35 cm**-1 19: 417.75 cm**-1 20: 419.04 cm**-1 21: 431.19 cm**-1 22: 447.02 cm**-1 23: 458.87 cm**-1 24: 512.59 cm**-1 25: 519.16 cm**-1 26: 576.21 cm**-1 27: 580.51 cm**-1 28: 620.51 cm**-1 29: 629.71 cm**-1 30: 633.27 cm**-1 31: 657.15 cm**-1 32: 699.42 cm**-1 33: 742.66 cm**-1 34: 745.73 cm**-1 35: 755.45 cm**-1 36: 765.59 cm**-1 37: 796.21 cm**-1 38: 808.85 cm**-1 39: 816.14 cm**-1 40: 839.59 cm**-1 41: 849.47 cm**-1 42: 880.11 cm**-1 43: 896.08 cm**-1 44: 928.76 cm**-1 45: 949.45 cm**-1 46: 959.71 cm**-1 47: 962.94 cm**-1 48: 979.22 cm**-1 49: 986.49 cm**-1 50: 992.96 cm**-1 51: 998.16 cm**-1 52: 998.39 cm**-1 53: 1013.22 cm**-1 54: 1023.03 cm**-1 55: 1034.28 cm**-1 56: 1046.76 cm**-1 57: 1048.30 cm**-1 58: 1110.57 cm**-1 59: 1115.16 cm**-1 60: 1128.87 cm**-1 61: 1154.82 cm**-1 62: 1156.12 cm**-1 63: 1177.30 cm**-1 64: 1194.83 cm**-1 65: 1233.11 cm**-1 66: 1238.36 cm**-1 67: 1247.41 cm**-1 68: 1289.07 cm**-1 69: 1314.49 cm**-1 70: 1317.62 cm**-1 71: 1367.77 cm**-1 72: 1375.87 cm**-1 73: 1398.00 cm**-1 74: 1399.27 cm**-1 75: 1430.17 cm**-1 76: 1432.20 cm**-1 77: 1435.64 cm**-1 78: 1455.03 cm**-1 79: 1465.15 cm**-1 80: 1481.84 cm**-1 81: 1494.04 cm**-1 82: 1524.68 cm**-1 83: 1545.54 cm**-1 84: 1605.02 cm**-1 85: 1623.77 cm**-1 86: 1626.35 cm**-1 87: 1643.49 cm**-1 88: 1658.41 cm**-1 89: 1671.96 cm**-1 90: 3034.21 cm**-1 91: 3116.80 cm**-1 92: 3154.91 cm**-1 93: 3177.29 cm**-1 94: 3180.32 cm**-1 95: 3182.36 cm**-1 96: 3184.15 cm**-1 97: 3191.20 cm**-1 98: 3192.92 cm**-1 99: 3203.86 cm**-1 100: 3204.72 cm**-1 101: 3210.40 cm**-1 102: 3211.24 cm**-1 103: 3215.57 cm**-1 104: 3216.25 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 77 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 78 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 79 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 80 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 84 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 85 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 86 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 87 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 88 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 89 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 90 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 91 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 92 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 93 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 94 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 95 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 96 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 97 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 98 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 99 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 100 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 101 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 102 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 103 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 104 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.001485 0.033844 -0.060486 0.008842 -0.021387 0.010617 1 0.001018 0.024065 -0.031616 -0.000908 -0.007180 -0.004384 2 0.000512 0.079651 0.065857 -0.015399 0.100230 -0.091034 3 0.000442 0.009453 -0.005973 0.000801 -0.019385 -0.003271 4 0.000799 0.016172 -0.022230 -0.003706 -0.004675 -0.006908 5 -0.003230 -0.017038 -0.042777 -0.012231 0.187286 0.008748 6 0.001891 0.048080 -0.085823 0.007612 -0.028754 -0.000850 7 -0.000042 -0.003123 0.003402 -0.010829 0.001247 -0.010697 8 0.005358 0.131262 0.095550 -0.010896 0.114582 -0.001377 9 0.001065 0.031142 -0.057598 0.002369 -0.020979 -0.011250 10 -0.001167 -0.027965 0.036850 -0.006577 0.008774 -0.003337 11 0.004448 0.077828 0.067674 0.000252 0.104271 0.085973 12 0.000060 0.007673 -0.003571 -0.000094 -0.018914 0.002719 13 -0.000622 -0.017208 0.021182 -0.007438 0.005821 -0.007154 14 -0.001054 -0.017029 -0.039094 0.020025 0.188255 -0.015082 15 0.002068 0.042029 -0.078514 0.017740 0.002678 0.030737 16 0.002428 0.059833 -0.073559 0.021585 -0.015724 0.014260 17 -0.000980 0.090693 0.119612 -0.029178 -0.105268 -0.200004 18 0.001503 0.025873 -0.038439 0.010131 0.023132 0.006503 19 0.003442 0.084349 -0.106197 0.032974 -0.022700 0.027350 20 -0.005670 0.005123 0.045068 -0.064893 -0.240506 -0.080720 21 0.000419 0.001889 0.018333 -0.001411 0.017247 -0.030259 22 0.003004 0.074127 -0.096957 0.028597 -0.019618 0.027052 23 -0.009028 -0.093294 -0.086845 -0.079192 -0.123439 0.162156 24 -0.000038 -0.006322 0.034908 -0.008916 -0.004445 -0.036550 25 0.001719 0.040651 -0.053522 0.009554 -0.011401 0.007268 26 -0.007922 -0.104742 -0.128621 -0.047426 0.106645 0.184669 27 0.001024 0.035637 -0.072302 -0.001457 0.003644 -0.029823 28 -0.003171 -0.064518 0.085442 0.008415 0.015632 0.017386 29 0.007585 0.086787 0.123533 0.003815 -0.099127 0.198611 30 -0.000076 0.016408 -0.027018 -0.001391 0.025912 -0.004597 31 -0.004291 -0.087102 0.116037 0.013315 0.021091 0.028226 32 0.004910 0.003710 0.058875 0.055981 -0.239741 0.084867 33 -0.001108 -0.006608 0.030270 -0.000975 0.020215 0.032588 34 -0.003655 -0.074060 0.099790 0.010432 0.018346 0.024386 35 -0.000689 -0.090507 -0.066726 0.097281 -0.126901 -0.157840 36 -0.001120 -0.011114 0.042941 0.002215 -0.002614 0.037253 37 -0.001791 -0.039608 0.050839 -0.000662 0.011328 0.004023 38 -0.003629 -0.101901 -0.114854 0.073479 0.104526 -0.186903 39 0.001221 0.054269 -0.069706 0.006098 -0.030826 0.000118 40 -0.000041 -0.003347 0.002995 -0.006906 0.001647 -0.009721 41 0.008270 0.132336 0.053197 -0.007002 0.069884 0.002001 42 -0.001370 0.039440 -0.018691 0.131336 -0.022994 0.014741 43 -0.001886 0.004365 0.074070 -0.030248 0.033205 -0.018169 44 0.003429 0.104810 0.038735 0.182235 0.045537 0.025978 45 -0.003272 -0.025073 0.064851 0.129721 0.002841 0.019480 46 0.000278 0.007653 0.071358 -0.029771 0.033357 -0.018352 47 0.002006 0.002722 -0.004560 0.194881 0.012741 0.031162 48 -0.003945 -0.073966 0.094349 -0.010425 0.017581 -0.000894 49 0.000445 0.003784 -0.007167 -0.016409 -0.000860 -0.020218 50 0.005832 -0.073345 -0.038951 0.002931 -0.000226 0.000082 51 0.004532 -0.032129 0.026660 -0.143740 -0.002329 -0.019292 52 0.000165 -0.005741 -0.079729 0.001643 -0.033323 -0.016571 53 0.013103 -0.006117 -0.046237 -0.192134 0.010974 -0.027371 54 0.006323 0.032407 -0.055129 -0.128488 -0.027704 -0.014123 55 0.002055 -0.009652 -0.073432 -0.001024 -0.030354 -0.017094 56 0.013830 0.095798 -0.001230 -0.189159 0.044058 -0.020178 57 -0.002136 0.066245 -0.038803 0.236686 -0.037530 0.023136 58 -0.001680 0.009520 0.137380 -0.051897 0.059140 -0.025070 59 0.002467 0.145547 0.065909 0.309279 0.049358 0.032923 60 -0.005589 -0.046363 0.109223 0.237632 0.011293 0.036702 61 0.000366 0.014723 0.131291 -0.040356 0.060134 -0.017215 62 -0.001277 -0.032711 -0.007778 0.348205 -0.003634 0.052649 63 0.009517 -0.059649 0.040045 -0.260562 0.001961 -0.037130 64 -0.000336 -0.010594 -0.142913 0.017189 -0.061106 -0.013846 65 0.019175 -0.048858 -0.082391 -0.341898 -0.007136 -0.049884 66 0.011551 0.053003 -0.104297 -0.227616 -0.045292 -0.023647 67 0.001889 -0.018903 -0.134152 0.002629 -0.053460 -0.024020 68 0.020476 0.130380 -0.001791 -0.318193 0.046644 -0.026484 69 0.002118 0.053693 -0.121570 -0.012181 0.015840 -0.069212 70 -0.003967 -0.076458 0.098086 0.016849 0.016183 0.023822 71 0.012199 0.154868 0.218375 -0.036234 -0.181861 0.336424 72 -0.000158 0.019890 -0.038130 -0.003091 0.049825 -0.014404 73 -0.005698 -0.115868 0.151307 0.017115 0.028660 0.035326 74 0.007313 0.010475 0.105823 0.065084 -0.441164 0.155358 75 -0.001995 -0.021018 0.065027 -0.001043 0.036755 0.057099 76 -0.004561 -0.091669 0.122753 0.014532 0.021913 0.030952 77 -0.002714 -0.156889 -0.122725 0.143526 -0.233025 -0.303397 78 -0.002035 -0.029065 0.089958 0.008382 -0.001252 0.072025 79 -0.001349 -0.030930 0.035372 -0.003696 0.009308 -0.005330 80 -0.007969 -0.179706 -0.208182 0.099461 0.168701 -0.350093 81 -0.000827 -0.024741 0.079557 -0.024436 -0.003725 -0.071753 82 0.001444 0.034211 -0.044083 0.005358 -0.009887 0.001524 83 -0.010723 -0.185516 -0.226196 -0.053278 0.174314 0.348435 84 0.001933 0.032349 -0.052326 0.014804 0.045332 0.016210 85 0.004580 0.112402 -0.138196 0.042803 -0.031876 0.033498 86 -0.006733 0.013048 0.088377 -0.081562 -0.438662 -0.145801 87 0.000015 -0.010195 0.049643 -0.007020 0.032483 -0.054425 88 0.003758 0.093337 -0.121978 0.037514 -0.024585 0.036084 89 -0.012603 -0.162397 -0.152245 -0.111306 -0.224823 0.313239 90 0.002857 0.060079 -0.124383 0.039098 0.016004 0.070662 91 0.002792 0.069572 -0.079160 0.029961 -0.017453 0.016657 92 0.001498 0.162926 0.221311 -0.008836 -0.192835 -0.339062 93 -0.010522 -0.178235 0.205219 -0.015561 0.058939 -0.003238 94 0.001168 0.013637 -0.014506 -0.015531 -0.003301 -0.020074 95 -0.026633 -0.227074 -0.070000 0.011501 -0.034808 -0.004396 96 0.125226 -0.247162 0.242608 -0.006722 0.072219 -0.004057 97 -0.016154 -0.023826 0.065337 -0.022078 0.032004 -0.020830 98 0.508707 -0.414381 -0.077586 0.059003 -0.050421 -0.005777 99 -0.558192 -0.071403 0.234609 -0.059077 0.075316 -0.004189 100 0.018756 -0.074521 -0.060742 -0.004354 -0.037351 -0.022697 101 -0.211161 -0.225731 -0.078660 0.001847 -0.043073 -0.005611 102 0.410791 -0.308258 0.232777 0.012633 0.066081 -0.004277 103 0.001900 0.152940 -0.056653 -0.019951 -0.007282 -0.016337 104 -0.443144 -0.160428 -0.078321 -0.013983 -0.040028 -0.005067 12 13 14 15 16 17 0 -0.041557 0.007105 0.047816 -0.021298 0.018295 0.026299 1 -0.012337 -0.021887 -0.011026 0.033189 -0.143448 -0.017120 2 -0.104898 0.019312 -0.076752 0.205855 0.055506 0.012517 3 -0.021474 -0.018770 0.049807 -0.006267 -0.031099 0.031348 4 -0.009868 -0.032437 -0.005575 0.042491 -0.181369 -0.005109 5 -0.061677 -0.001987 -0.107047 0.147630 0.037470 0.062709 6 -0.047234 -0.003099 0.003583 0.001192 -0.004591 -0.011232 7 0.002054 -0.057920 0.001029 0.021451 -0.078637 0.002920 8 -0.086480 -0.001334 0.044302 -0.000143 -0.000732 -0.096665 9 -0.040057 -0.011145 0.049886 0.023582 -0.027957 0.031409 10 0.014773 -0.022226 0.009831 0.030938 -0.138764 0.026173 11 -0.107963 -0.020153 -0.079027 -0.205334 -0.053324 0.014497 12 -0.020665 0.012982 0.050378 0.009506 0.016645 0.030725 13 0.010031 -0.034905 0.004991 0.041708 -0.182990 0.017748 14 -0.061144 0.003205 -0.107629 -0.144708 -0.034911 0.063932 15 -0.053662 0.042702 0.066933 -0.017437 0.049491 0.041800 16 -0.048310 0.102759 0.030582 0.014647 -0.055005 0.029660 17 -0.096111 0.039958 -0.098861 0.125203 0.044860 0.048306 18 -0.039501 -0.032924 0.042760 0.034874 -0.040345 0.032520 19 -0.073964 0.190633 0.052402 -0.007467 0.047548 0.052894 20 -0.017309 0.025727 -0.003859 -0.167583 -0.048386 0.033407 21 -0.019330 -0.097257 0.019055 0.041268 -0.138945 0.035693 22 -0.065966 0.172207 0.048995 -0.002262 0.025360 0.049926 23 0.062191 -0.025778 0.098228 -0.071147 -0.038273 -0.045514 24 -0.007576 -0.117073 0.020930 0.015501 -0.162938 0.022517 25 -0.033479 0.059111 0.014124 0.021737 -0.085625 0.013907 26 0.034893 -0.045387 0.003651 0.199944 0.037377 -0.003031 27 -0.047709 -0.033549 0.064822 0.017375 -0.046859 0.043051 28 0.051122 0.107968 -0.034763 0.014451 -0.055599 -0.027800 29 -0.102989 -0.040562 -0.101474 -0.126400 -0.044202 0.050740 30 -0.031395 0.052862 0.036761 -0.036564 0.050631 0.022070 31 0.074706 0.188434 -0.055112 -0.001776 0.032280 -0.057572 32 -0.019770 -0.026686 -0.005478 0.165064 0.051768 0.031140 33 -0.013489 0.114992 0.011866 -0.041518 0.144012 0.017660 34 0.064319 0.162691 -0.048920 0.004011 0.000376 -0.051953 35 0.068324 0.025561 0.099410 0.068751 0.038183 -0.048308 36 -0.005493 0.122036 0.017612 -0.013240 0.154974 0.008025 37 0.031305 0.046417 -0.012654 0.024380 -0.105460 -0.006321 38 0.041710 0.047042 0.005684 -0.198253 -0.040035 -0.002131 39 0.021802 -0.002134 -0.117387 0.001621 -0.012959 -0.169966 40 -0.001351 -0.090725 0.006554 -0.006763 0.001373 0.007070 41 0.058931 -0.000402 0.166774 0.000739 -0.006708 -0.184461 42 0.085030 -0.030082 -0.136224 -0.007471 0.026473 -0.138896 43 0.007387 -0.119777 0.059357 -0.025291 0.098690 -0.008776 44 0.133027 -0.019845 0.105977 0.005585 -0.022626 -0.104223 45 0.117475 -0.041758 -0.118835 -0.013399 0.027330 0.008781 46 0.007791 -0.127483 0.073052 -0.031601 0.121886 -0.009057 47 0.142827 -0.034822 0.002050 -0.003526 -0.019704 0.146424 48 0.076426 -0.008216 -0.078850 -0.003291 0.015403 0.059436 49 -0.002346 -0.145710 0.000859 -0.044674 0.179884 -0.012933 50 0.070479 0.000096 -0.021538 -0.001378 0.011147 0.205677 51 0.112177 0.031505 -0.124276 0.010883 -0.016675 0.008344 52 -0.019183 -0.129493 -0.062909 -0.032115 0.119484 -0.008375 53 0.139413 0.037470 0.002432 0.003131 0.029420 0.143609 54 0.079376 0.023910 -0.137256 0.008857 -0.040506 -0.136978 55 -0.015457 -0.120553 -0.046666 -0.025350 0.098658 0.009713 56 0.127793 0.021866 0.110412 -0.003481 0.010133 -0.106991 57 0.073010 -0.027021 -0.156668 0.003518 -0.001531 -0.171622 58 0.014967 -0.134074 0.113889 -0.037037 0.161815 -0.020718 59 0.125237 -0.030894 0.127141 0.009072 -0.003704 -0.160003 60 0.125374 -0.059105 -0.108315 -0.012705 0.000217 0.037701 61 0.019819 -0.115486 0.125510 -0.021768 0.081934 -0.027590 62 0.140980 -0.070931 -0.036969 -0.013286 -0.011989 0.204700 63 0.117020 0.050006 -0.121257 0.010931 0.010052 0.034889 64 -0.033673 -0.117697 -0.114001 -0.021464 0.072687 0.009531 65 0.133791 0.074381 -0.036896 0.012951 0.024198 0.197690 66 0.064134 0.020952 -0.162110 -0.002105 -0.013082 -0.173606 67 -0.018958 -0.131059 -0.100506 -0.034438 0.153944 0.021491 68 0.114707 0.031842 0.135659 -0.006519 -0.013953 -0.164926 69 -0.067171 -0.136246 0.108746 0.036932 -0.147382 0.083655 70 0.060008 0.148460 -0.048823 0.006791 -0.013726 -0.042328 71 -0.138271 -0.055234 -0.145513 -0.133969 -0.065552 0.053208 72 -0.036908 0.044374 0.036283 -0.066046 0.027439 0.023474 73 0.100501 0.259753 -0.066028 -0.019182 0.130525 -0.074488 74 -0.007171 -0.045286 0.012693 0.423001 0.119983 0.042608 75 -0.004023 0.166122 -0.017880 -0.069219 0.195881 0.007707 76 0.080029 0.205969 -0.061142 -0.004204 0.045941 -0.067129 77 0.156802 0.051293 0.228542 0.221123 0.088587 -0.126450 78 0.013231 0.228583 -0.017964 -0.030998 0.270079 -0.028963 79 0.022482 0.004430 -0.000332 0.032846 -0.150048 0.008512 80 0.113620 0.095892 0.052427 -0.263556 -0.052814 -0.037028 81 0.013241 -0.226594 -0.013762 0.035760 -0.288142 -0.006147 82 -0.026756 0.029145 0.006165 0.028635 -0.119293 0.005949 83 0.101364 -0.094129 0.047424 0.267603 0.043648 -0.038509 84 -0.048084 -0.016663 0.043242 0.061377 -0.006127 0.033257 85 -0.099032 0.259728 0.062235 -0.027584 0.145257 0.060870 86 -0.002626 0.043555 0.014282 -0.423349 -0.114279 0.046936 87 -0.010879 -0.142801 -0.008240 0.068555 -0.188231 0.031552 88 -0.083032 0.220572 0.063556 -0.013871 0.079527 0.061965 89 0.145242 -0.051914 0.225480 -0.224800 -0.090284 -0.121072 90 -0.073606 0.144714 0.108589 -0.038227 0.157264 0.073689 91 -0.054621 0.130871 0.038624 0.009141 -0.024011 0.036824 92 -0.126611 0.055327 -0.145087 0.133731 0.060404 0.048584 93 -0.083079 -0.012615 0.186497 -0.003344 0.015096 0.036240 94 0.014431 -0.152555 -0.018634 -0.050421 0.202750 -0.003748 95 -0.209796 -0.002692 -0.059733 -0.000258 -0.003164 -0.145191 96 -0.159033 -0.014082 0.290191 -0.002607 0.011747 0.012319 97 -0.045086 -0.154555 0.200562 -0.049868 0.202170 0.058099 98 -0.383585 -0.005744 -0.077071 0.000897 -0.012301 -0.349727 99 -0.070150 -0.011673 0.285903 -0.002459 0.013375 0.050496 100 -0.158765 -0.153366 -0.121813 -0.049136 0.189876 -0.318973 101 -0.275965 -0.002750 -0.067571 0.000590 -0.009517 -0.268967 102 -0.175254 -0.014289 0.259004 -0.002610 0.012358 0.005345 103 0.273848 -0.149410 -0.163616 -0.052479 0.218411 0.273102 104 -0.233957 -0.002445 -0.066689 0.000195 -0.007714 -0.237912 18 19 20 21 22 23 0 -0.004780 -0.028681 0.014103 -0.086290 0.002027 -0.037471 1 0.019425 0.019864 -0.004259 0.056519 0.017748 0.013909 2 -0.023294 0.102014 0.082044 -0.077259 0.036895 0.198723 3 -0.022912 -0.023054 -0.004035 -0.033196 0.008869 -0.017196 4 0.011260 0.018897 -0.011392 0.071811 0.013536 0.017742 5 0.032923 0.029781 0.025730 -0.039528 -0.213151 0.098548 6 0.036275 0.009432 0.009566 0.002062 0.022135 0.002044 7 -0.001329 0.006399 -0.010248 0.028181 -0.002918 0.012323 8 -0.085214 0.128773 0.104071 0.003296 0.176853 0.006096 9 -0.007802 0.006254 -0.035045 0.090818 -0.001459 0.039274 10 -0.022150 -0.000576 -0.019074 0.047180 -0.017642 0.009161 11 -0.022842 0.094388 0.083804 0.086946 0.057553 -0.194794 12 -0.023399 -0.006792 -0.027185 0.038656 0.006232 0.019400 13 -0.014004 0.007896 -0.019610 0.068516 -0.012845 0.015006 14 0.033162 0.023163 0.029214 0.049280 -0.202105 -0.115112 15 -0.026087 -0.028752 0.053756 -0.194720 -0.018362 -0.026402 16 -0.011164 -0.021983 0.007240 -0.058772 -0.004027 -0.022471 17 0.035266 -0.105105 -0.093124 0.009348 0.114722 -0.101038 18 -0.018004 -0.051026 0.051742 -0.222211 0.014686 -0.049437 19 -0.024535 -0.022376 -0.000916 -0.061482 -0.014313 -0.018069 20 0.010716 0.011828 0.022833 -0.031912 -0.151264 -0.013508 21 -0.011635 -0.052000 0.025358 -0.146466 -0.017298 -0.047421 22 -0.023971 -0.018032 -0.006844 -0.038648 -0.012561 -0.012813 23 -0.046019 0.078244 0.076794 -0.041556 0.062061 0.095813 24 -0.013443 -0.019776 0.033179 -0.100951 -0.016447 -0.011904 25 0.000934 0.019448 -0.026021 0.094719 0.006948 0.023710 26 0.022090 -0.109312 -0.094188 0.029113 0.080054 -0.116630 27 -0.025447 0.041777 -0.039954 0.188792 -0.016324 0.022308 28 0.010340 -0.005966 0.030769 -0.077636 0.008396 -0.024155 29 0.034684 -0.106900 -0.089691 -0.023567 0.104767 0.111522 30 -0.012310 0.035871 -0.063717 0.212110 0.014371 0.047881 31 0.025561 0.001482 0.032156 -0.083784 0.014276 -0.021894 32 0.011324 0.020044 0.010200 0.037442 -0.150233 0.001163 33 -0.003266 0.011771 -0.059399 0.138734 -0.020160 0.043851 34 0.023666 0.008433 0.025822 -0.052511 0.015743 -0.015955 35 -0.045187 0.088566 0.060961 0.048394 0.071917 -0.091147 36 -0.008064 0.027310 -0.032171 0.110751 -0.018474 0.012238 37 -0.002663 0.017301 -0.022272 0.084281 -0.005594 0.021525 38 0.021845 -0.107437 -0.093198 -0.042737 0.066443 0.123172 39 0.115676 0.049113 0.046166 0.003774 0.066141 0.003420 40 -0.004066 -0.003824 -0.003517 0.026349 -0.005803 0.003954 41 -0.025320 -0.016643 -0.017547 -0.003089 -0.006035 -0.000708 42 0.076593 -0.067905 0.109805 0.054762 0.000499 0.013119 43 -0.084003 -0.019053 -0.031534 -0.006139 -0.025170 0.000514 44 0.012533 -0.164112 0.083369 0.090701 -0.090804 0.022269 45 -0.106366 0.063994 -0.103323 -0.063329 -0.022066 -0.014037 46 -0.060927 -0.032547 -0.014797 -0.001523 -0.026939 0.001097 47 0.048821 0.120002 -0.107515 -0.064074 0.006886 -0.011441 48 -0.167550 0.007858 -0.006846 -0.005467 0.036066 0.000325 49 0.011202 -0.004983 0.005471 -0.024223 -0.002017 -0.000524 50 0.016357 0.064821 0.053345 0.001098 0.118670 0.004434 51 -0.107451 -0.085207 0.070882 0.060144 -0.017087 0.012130 52 0.081067 0.025286 0.023640 -0.004778 0.025129 0.002532 53 0.034067 -0.093296 0.136240 0.068913 0.013448 0.012794 54 0.098708 0.098446 -0.074351 -0.050302 -0.002091 -0.011797 55 0.082317 0.016114 0.028131 0.005013 0.020722 0.004846 56 0.029794 0.058480 -0.168394 -0.093059 -0.094846 -0.029417 57 0.144301 -0.177674 0.215189 0.135545 -0.028022 0.023456 58 -0.195422 -0.051774 -0.077716 -0.035949 -0.063380 -0.009338 59 0.010112 -0.343316 0.189573 0.176742 -0.164854 0.029677 60 -0.150611 0.115166 -0.239562 -0.119195 -0.092815 -0.029660 61 -0.163948 -0.074572 -0.045698 0.014895 -0.072336 0.003534 62 0.097843 0.230089 -0.254795 -0.154813 -0.039973 -0.034406 63 -0.155874 -0.215750 0.146741 0.119551 -0.081112 0.023340 64 0.192930 0.070966 0.058179 0.011400 0.076205 0.008462 65 0.063816 -0.236685 0.272486 0.166746 -0.032066 0.033579 66 0.190607 0.181864 -0.179570 -0.126205 -0.033265 -0.024566 67 0.184105 0.051302 0.077125 -0.007799 0.063253 -0.000740 68 0.043262 0.128755 -0.349744 -0.176041 -0.178493 -0.041661 69 -0.059687 0.067970 -0.050960 0.269428 -0.064218 -0.012129 70 0.020936 -0.005385 0.046337 -0.095998 0.016330 -0.030493 71 0.070706 -0.271407 -0.250804 -0.157943 0.267895 0.415750 72 -0.014814 0.036241 -0.061803 0.217587 0.034693 0.035331 73 0.029680 0.002627 0.024484 -0.085336 0.005753 -0.020476 74 0.025286 0.016052 -0.000849 0.008077 -0.303560 0.105285 75 0.012436 -0.012253 -0.040969 0.044254 -0.029828 0.023001 76 0.031022 -0.002713 0.047067 -0.130797 0.020339 -0.035097 77 -0.103191 0.179810 0.126047 0.038967 0.210032 -0.110796 78 0.014019 0.054519 -0.004302 0.103698 -0.019549 -0.028140 79 -0.011536 0.010747 -0.028804 0.088802 -0.009285 0.028188 80 0.041434 -0.268641 -0.236396 -0.184647 0.233127 0.460325 81 0.006457 0.011249 0.057973 -0.091011 -0.019327 0.028336 82 0.006469 0.023455 -0.022311 0.098179 0.010501 0.026777 83 0.042857 -0.279608 -0.240535 0.147646 0.283999 -0.439961 84 -0.020003 -0.047993 0.051335 -0.227963 0.033202 -0.035173 85 -0.024922 -0.016766 -0.003589 -0.061666 -0.009417 -0.016763 86 0.024596 -0.004649 0.021975 0.000420 -0.289543 -0.130118 87 0.002203 -0.043071 -0.001032 -0.061467 -0.027810 -0.029337 88 -0.032007 -0.035774 0.012444 -0.127381 -0.015740 -0.034653 89 -0.104317 0.159438 0.151463 -0.027593 0.199987 0.124815 90 -0.058274 -0.032661 0.084039 -0.270037 -0.071212 0.004969 91 -0.017086 -0.035418 0.006519 -0.068154 -0.005896 -0.031663 92 0.073722 -0.296055 -0.239066 0.122427 0.314415 -0.394443 93 0.162479 0.012241 0.024324 0.001791 0.012060 0.001049 94 -0.011947 -0.005448 0.007502 -0.031480 0.003855 -0.000883 95 -0.087101 -0.019391 -0.023056 -0.003546 -0.021660 -0.001382 96 0.316842 0.016329 0.036645 0.004720 -0.002036 0.001360 97 0.332801 0.030254 0.054980 -0.025880 0.019906 0.001125 98 -0.147642 -0.069729 -0.065455 -0.004147 -0.103986 -0.003903 99 0.318246 0.017816 0.038739 0.004602 -0.000458 0.001626 100 -0.227771 -0.102454 -0.075352 -0.033366 -0.137693 -0.005940 101 -0.121347 -0.057067 -0.052227 -0.003240 -0.084143 -0.003331 102 0.273749 0.017817 0.032662 0.002882 0.004752 0.001194 103 -0.184980 0.060018 0.042544 -0.036560 0.142887 0.003210 104 -0.119676 -0.053610 -0.047469 -0.002673 -0.076553 -0.003134 24 25 26 27 28 29 0 0.048851 -0.081930 -0.081510 -0.009360 0.016383 -0.107016 1 -0.117204 0.061150 -0.013751 0.000348 -0.152295 -0.118891 2 0.061376 0.058616 0.004400 -0.022810 0.019455 -0.021171 3 -0.007444 0.046227 0.010211 -0.012774 0.245665 0.013027 4 -0.108704 0.065549 0.037799 0.005996 -0.050944 -0.140645 5 -0.033736 -0.028263 -0.028828 0.149075 0.032098 -0.005085 6 0.000549 -0.098746 -0.013430 -0.001386 -0.073194 -0.190022 7 0.003484 0.009146 -0.162581 -0.020603 0.005172 0.013254 8 0.010898 0.002693 -0.004985 -0.002442 -0.062356 0.037250 9 0.056995 -0.092179 0.076306 0.009134 0.031489 -0.096797 10 0.109937 -0.052326 -0.016653 -0.000309 0.149342 0.131960 11 0.061326 0.057557 0.002268 0.023439 0.020420 -0.021440 12 0.004201 0.038596 -0.002321 0.013928 0.249100 0.028279 13 0.104643 -0.073558 0.042834 0.004999 0.022409 0.138608 14 -0.034040 -0.029273 0.029468 -0.148795 0.032957 -0.005913 15 0.099886 -0.095971 -0.092565 -0.002317 -0.024539 -0.033817 16 -0.075726 0.086814 0.066930 0.005748 -0.196782 0.091068 17 0.032860 0.007039 0.013519 -0.113270 0.020168 -0.022143 18 0.028838 -0.015287 -0.037816 -0.030587 -0.251245 0.017434 19 0.009894 0.024553 0.025020 0.003681 0.037673 0.081854 20 -0.043800 -0.055757 -0.044929 0.167950 -0.049287 0.020028 21 -0.093601 0.110664 0.075062 0.024095 -0.024353 0.099622 22 -0.018046 0.057502 0.048132 0.003596 0.126106 0.080621 23 0.034948 0.068522 0.044831 -0.145789 0.019727 -0.009647 24 -0.091823 0.111684 0.068082 -0.001676 0.035816 0.034707 25 -0.093127 0.068489 0.023957 0.005028 0.178724 -0.187515 26 -0.025154 -0.016022 -0.017546 0.102268 -0.012327 0.018555 27 0.101677 -0.110165 0.098373 0.002532 -0.004524 -0.048123 28 0.062152 -0.079017 0.055788 0.005369 0.197824 -0.089153 29 0.032389 0.006804 -0.011060 0.115625 0.018877 -0.022154 30 0.024362 -0.019336 0.039197 0.030728 -0.254579 0.005953 31 -0.012576 -0.023197 0.017683 0.000607 -0.008912 -0.084255 32 -0.044617 -0.056203 0.038535 -0.168609 -0.048826 0.018751 33 -0.088587 0.106861 -0.067524 -0.024012 -0.037330 0.093148 34 0.026587 -0.072010 0.052315 0.005552 -0.122580 -0.093489 35 0.036133 0.069252 -0.037613 0.147682 0.018800 -0.008984 36 -0.078035 0.106458 -0.062470 0.002569 0.016915 0.057735 37 0.099167 -0.083044 0.034044 0.004715 -0.182110 0.183794 38 -0.025540 -0.015988 0.013134 -0.103288 -0.012492 0.019001 39 -0.096219 -0.104633 -0.019815 -0.001871 0.036607 0.097415 40 0.011749 0.012604 -0.243927 -0.027685 -0.001042 -0.003193 41 -0.152504 -0.161958 -0.013787 -0.001103 0.028325 -0.024112 42 0.025727 0.020323 0.086384 0.013943 0.041135 0.172029 43 -0.002189 0.009934 -0.140652 -0.018306 -0.004848 0.119900 44 0.024250 0.017287 -0.061357 -0.000927 0.017614 -0.058917 45 0.035197 0.030729 0.092297 0.009714 -0.020627 -0.107868 46 -0.004640 0.005535 -0.104691 -0.012841 -0.002931 0.125624 47 0.051139 0.059570 -0.077752 -0.011025 -0.026167 0.023542 48 -0.103926 -0.108177 -0.005247 -0.000320 0.021193 -0.023358 49 0.002801 0.002717 0.168119 0.020969 -0.001870 -0.000131 50 -0.141586 -0.141130 -0.016289 -0.001500 0.042241 0.104731 51 0.038360 0.033872 -0.115223 -0.012952 -0.018609 -0.118386 52 0.009061 -0.000208 -0.095012 -0.011427 0.005386 -0.113482 53 0.043088 0.052041 0.075222 0.010052 -0.025459 0.024572 54 0.033120 0.025331 -0.088270 -0.014371 0.042526 0.159205 55 0.009025 -0.001869 -0.132542 -0.016463 0.000712 -0.138215 56 0.025745 0.016379 0.073570 0.002945 0.017212 -0.061092 57 0.180094 0.178472 0.081609 0.009108 -0.013662 0.159724 58 -0.023098 -0.014652 -0.030088 -0.009663 -0.019746 0.023532 59 0.217909 0.212896 0.025550 0.000658 -0.069998 -0.160067 60 0.196570 0.201304 0.020518 -0.003412 -0.112544 -0.263775 61 -0.015917 -0.005369 -0.288412 -0.034706 -0.012651 0.034640 62 0.275335 0.295596 0.022122 -0.005023 -0.137755 -0.089312 63 0.200094 0.206115 -0.022765 0.001147 -0.113196 -0.269883 64 0.010546 0.000572 -0.286060 -0.034621 0.027700 -0.001822 65 0.270467 0.293621 0.034153 0.008974 -0.138861 -0.091583 66 0.190796 0.187248 -0.020869 -0.004425 -0.013202 0.153403 67 0.006423 -0.001693 -0.017567 -0.008795 0.021656 -0.042871 68 0.225699 0.218780 0.044798 0.006950 -0.073114 -0.165110 69 0.183953 -0.119537 0.095934 -0.024112 0.201417 0.086628 70 0.029630 -0.075734 0.059580 0.003974 0.114931 -0.144562 71 0.037721 -0.005171 -0.047981 0.294803 0.014201 0.009348 72 0.049479 -0.029487 0.052960 0.048845 -0.237884 -0.018556 73 -0.121499 0.114240 -0.093620 -0.015545 -0.073149 0.049174 74 -0.112473 -0.140435 0.065326 -0.293340 -0.103599 0.058833 75 -0.156059 0.153176 -0.095227 -0.065408 0.161636 -0.009129 76 -0.022073 -0.029210 0.024507 0.001047 0.041449 -0.176372 77 0.085809 0.141844 -0.104880 0.465106 0.051046 -0.026332 78 -0.156950 0.137195 -0.061933 -0.009844 -0.181182 -0.102344 79 0.131791 -0.095912 0.035837 0.006956 -0.105069 0.245384 80 -0.052556 -0.049163 -0.008432 0.001993 -0.065255 0.033424 81 -0.176840 0.143511 0.062481 0.010871 -0.170921 -0.130891 82 -0.117564 0.077813 0.024248 0.006088 0.123664 -0.231055 83 -0.052921 -0.049697 -0.004290 -0.006593 -0.064979 0.029747 84 0.066825 -0.039601 -0.063457 -0.049052 -0.226983 -0.019868 85 0.120468 -0.105173 -0.086566 -0.010917 0.102239 -0.041808 86 -0.109733 -0.137890 -0.080522 0.283866 -0.104228 0.059962 87 -0.158135 0.150436 0.098371 0.065347 0.155235 0.007163 88 0.040745 0.011183 0.017711 -0.005433 -0.059339 0.174751 89 0.083739 0.140321 0.119139 -0.465728 0.050564 -0.028358 90 0.184415 -0.103644 -0.080944 0.025695 0.186212 0.100383 91 -0.052754 0.085077 0.073063 0.002027 -0.137713 0.129969 92 0.037166 -0.004045 0.052328 -0.298115 0.012238 0.009166 93 -0.001180 -0.004844 0.027911 0.003732 0.003578 -0.018063 94 -0.010230 -0.010511 0.305875 0.039237 -0.001147 -0.000217 95 -0.004556 -0.003909 0.007039 0.000827 0.005027 0.024574 96 0.054745 0.050161 0.028703 0.003705 -0.004100 -0.036053 97 0.062763 0.059601 0.314369 0.040159 -0.007035 -0.024250 98 0.067769 0.070345 0.009706 0.001031 -0.012189 0.004002 99 0.058268 0.052777 0.025008 0.003063 -0.005653 -0.046680 100 0.097182 0.100503 0.321449 0.040949 -0.036144 -0.044979 101 0.060886 0.062460 0.009099 0.000886 -0.012929 -0.003904 102 0.034052 0.029649 0.026988 0.003396 0.000599 -0.028424 103 -0.218825 -0.219600 0.304661 0.039768 0.044381 0.080088 104 0.054057 0.055629 0.008754 0.000907 -0.012489 -0.001416 30 31 32 33 34 35 0 0.043678 0.068243 0.145860 0.003316 -0.002066 -0.010711 1 0.023222 0.077334 0.053949 0.001300 -0.016646 -0.000957 2 -0.062284 0.023003 0.013843 -0.031979 -0.042417 0.075389 3 0.026201 -0.033136 0.017263 -0.008084 0.005419 -0.001010 4 0.042168 0.083186 0.099285 0.001369 -0.019303 -0.001237 5 -0.040194 0.047712 -0.013426 0.069139 0.057158 0.008808 6 0.034314 0.102766 0.006828 -0.000657 0.007875 -0.000176 7 -0.003326 -0.003749 0.097800 0.001408 -0.004536 -0.000187 8 0.293035 -0.231332 0.002801 0.027834 -0.015429 0.001471 9 0.042196 0.057617 -0.137437 0.005209 -0.008232 0.010983 10 -0.028389 -0.083401 0.067601 -0.000170 0.013240 -0.001658 11 -0.061398 0.022214 -0.013618 -0.029784 -0.044453 -0.077379 12 0.021761 -0.041969 -0.007108 -0.006563 0.003034 0.000806 13 -0.044694 -0.078705 0.097672 -0.003034 0.026470 -0.001407 14 -0.042163 0.049012 0.012917 0.067435 0.056841 -0.006813 15 0.019989 0.035186 0.184867 0.002384 -0.008252 0.003872 16 -0.052400 -0.040768 -0.163670 0.001380 -0.004224 0.000815 17 -0.099943 0.077028 0.014927 -0.015297 0.017436 -0.056513 18 -0.047247 0.038695 0.082198 0.010115 -0.012010 0.000226 19 -0.024207 -0.051247 -0.063993 -0.001587 0.009329 0.001590 20 0.098139 -0.071376 0.012950 -0.066440 -0.046828 -0.025985 21 -0.023964 -0.072591 -0.138130 -0.000020 0.011218 0.010120 22 -0.016842 -0.063740 -0.084578 -0.001221 0.018775 0.002056 23 -0.116748 0.076527 -0.024819 -0.015165 0.012264 -0.067230 24 -0.016070 -0.023955 -0.064636 0.004593 0.009829 0.002968 25 0.082055 0.095531 0.187749 0.000930 -0.018128 -0.004167 26 0.077600 -0.065885 -0.005360 -0.055514 -0.039141 -0.020296 27 0.027271 0.037133 -0.200586 0.005732 -0.021100 -0.003414 28 0.051140 0.034673 -0.141047 0.002976 -0.010304 0.001364 29 -0.098515 0.076174 -0.017694 -0.014579 0.018128 0.055152 30 -0.043172 0.042956 -0.088608 0.009450 -0.011577 -0.000280 31 0.029415 0.045990 -0.052510 0.001020 -0.010077 0.001663 32 0.095719 -0.069813 -0.011829 -0.068272 -0.046569 0.026687 33 -0.022725 -0.063311 0.126156 0.000354 0.010395 -0.010059 34 0.020520 0.069613 -0.097037 0.000272 -0.018200 0.002995 35 -0.116140 0.076513 0.023428 -0.016695 0.014406 0.066777 36 -0.025779 -0.033051 0.083741 0.004990 0.011819 -0.003374 37 -0.080406 -0.091546 0.175761 -0.007441 0.038330 -0.004418 38 0.076849 -0.065734 0.006456 -0.055595 -0.038868 0.018765 39 0.001475 0.037386 -0.006893 -0.028965 0.125484 -0.001312 40 -0.001057 -0.000158 -0.020018 0.004466 -0.016341 -0.003228 41 -0.075816 -0.034376 -0.008427 -0.038497 0.174270 -0.001398 42 0.037551 0.097048 0.002749 0.005258 -0.047245 -0.000006 43 0.080844 0.200762 -0.094493 -0.004446 0.006590 0.003115 44 -0.096052 -0.041336 0.002104 0.018345 -0.099884 -0.002804 45 -0.012776 -0.106639 0.020393 -0.020696 0.085837 -0.000345 46 0.077913 0.224251 -0.092687 -0.002799 -0.005724 0.002110 47 0.084315 0.080424 -0.033520 -0.028948 0.110145 -0.001230 48 -0.080184 -0.044126 0.003617 0.026295 -0.100709 0.001020 49 0.005159 0.001490 0.040811 -0.003482 0.012676 -0.000365 50 -0.042207 0.035116 0.001023 0.034746 -0.133560 0.001327 51 -0.023223 -0.129777 -0.042108 -0.016269 0.072353 -0.000415 52 -0.075609 -0.210658 -0.085810 0.004472 -0.001946 0.002202 53 0.083082 0.079247 0.017912 -0.031470 0.118485 -0.000729 54 0.027909 0.075810 -0.010390 0.011371 -0.067237 0.001115 55 -0.084246 -0.209373 -0.090110 0.002768 0.002127 0.003166 56 -0.093620 -0.042172 0.007535 0.015720 -0.089568 0.003924 57 0.153188 0.083038 0.045754 0.084483 -0.283958 0.007545 58 0.024526 0.160281 -0.117296 -0.009547 0.034199 0.007482 59 0.013978 -0.092896 0.038094 0.122446 -0.402170 0.011275 60 0.100305 -0.151787 -0.003276 -0.004527 0.076006 0.003985 61 0.022937 0.195163 -0.168130 0.000744 -0.024141 0.002854 62 0.289605 0.053067 0.015143 -0.011149 0.115263 0.003527 63 0.099112 -0.172732 0.001091 -0.005007 0.080315 -0.004551 64 -0.036198 -0.175167 -0.167235 0.004886 -0.003437 0.003240 65 0.288064 0.052170 0.005906 -0.015565 0.128690 -0.005455 66 0.150388 0.067607 -0.009268 0.083371 -0.285627 -0.000882 67 -0.040474 -0.167624 -0.107952 -0.008568 0.020328 0.008500 68 0.015864 -0.091594 0.030258 0.116875 -0.382046 -0.003874 69 -0.009562 -0.039436 -0.147243 -0.043909 -0.036328 0.027581 70 0.056980 0.069402 -0.166284 -0.002180 -0.013143 0.005723 71 0.008984 0.020441 -0.034336 0.340107 0.150372 -0.178360 72 -0.066046 0.076136 -0.129189 -0.042461 -0.033089 0.058936 73 -0.023369 -0.040876 0.238194 -0.008698 0.018224 0.000506 74 0.341940 -0.232634 -0.055961 0.363359 0.091110 -0.449271 75 0.039357 -0.030452 0.072830 -0.044381 -0.025151 0.041169 76 0.067187 0.098037 -0.141675 0.004672 -0.030083 0.002349 77 -0.149571 0.105925 -0.013373 0.430069 0.192534 -0.393867 78 -0.010260 0.093713 -0.045152 -0.011249 -0.035294 0.029983 79 -0.091239 -0.137183 0.227426 -0.006713 0.055792 -0.009539 80 0.262185 -0.195918 -0.056151 0.157854 0.007483 -0.289087 81 0.001526 0.108353 0.072844 -0.012044 -0.032971 -0.030692 82 0.090756 0.127625 0.225895 0.000957 -0.028182 -0.006186 83 0.260203 -0.191774 0.060855 0.147779 0.015755 0.291883 84 -0.063699 0.081249 0.154806 -0.039270 -0.032968 -0.058058 85 0.027635 0.034773 0.221570 0.007711 -0.000156 0.005468 86 0.339332 -0.229995 0.059694 0.351170 0.102374 0.450967 87 0.033473 -0.044017 -0.088238 -0.047963 -0.010360 -0.041038 88 -0.070428 -0.095320 -0.136917 0.002838 0.020974 0.006004 89 -0.156952 0.110652 0.012165 0.419929 0.203243 0.399867 90 -0.015163 -0.043288 0.129899 -0.049693 -0.018610 -0.028089 91 -0.054210 -0.066391 -0.182482 0.010113 0.001454 0.007989 92 0.004244 0.023394 0.034674 0.340585 0.158947 0.186897 93 -0.020299 -0.030420 0.015999 0.006848 -0.025138 -0.000339 94 0.001326 -0.000455 0.148406 0.000746 -0.001663 -0.004998 95 0.001008 0.022678 0.005435 0.008650 -0.032957 0.000221 96 -0.002151 -0.061636 0.008418 -0.015669 0.060892 -0.000948 97 0.019690 -0.082823 0.145306 -0.024289 0.102024 -0.005898 98 0.034313 0.061004 -0.006092 -0.028647 0.094417 -0.000890 99 -0.004630 -0.071260 0.002478 -0.020142 0.077166 -0.000673 100 0.057864 0.079372 0.148832 -0.046360 0.157966 -0.007239 101 0.030502 0.041724 -0.001562 -0.020272 0.069035 -0.000758 102 -0.011485 -0.060708 0.008453 -0.006223 0.026956 -0.000298 103 -0.082486 0.012275 0.182316 0.087201 -0.317136 -0.002837 104 0.029911 0.046632 -0.001592 -0.017220 0.057205 -0.000744 36 37 38 39 40 41 0 -0.039444 0.018362 -0.014431 0.005873 0.004618 0.001577 1 0.142394 -0.007328 -0.004816 -0.019890 -0.001803 0.001657 2 -0.000609 -0.184399 0.120634 -0.010108 -0.050646 -0.009723 3 -0.097210 -0.002175 0.020378 0.013879 -0.004477 -0.002004 4 0.005223 -0.013507 -0.005991 -0.042363 0.010472 0.000404 5 -0.007730 0.092691 -0.189511 0.052953 0.018846 0.012426 6 0.005189 0.011234 0.002117 0.012109 -0.041449 -0.001208 7 0.073909 0.003264 0.012781 0.071041 0.008545 -0.004511 8 -0.001601 0.141916 -0.001763 -0.037023 0.083144 0.002390 9 0.053920 0.017928 0.013608 -0.015342 0.003290 -0.001258 10 0.139149 0.000840 -0.005684 -0.018145 0.000503 0.002036 11 -0.004447 -0.178123 -0.120519 0.071882 -0.049636 0.006988 12 0.097632 -0.004201 -0.020411 -0.013334 -0.007953 0.002087 13 -0.003065 0.007538 -0.002604 -0.034657 -0.014718 -0.000113 14 0.011143 0.083698 0.190172 -0.079814 0.017280 -0.011403 15 -0.049240 -0.017448 -0.006154 -0.015479 0.012246 -0.001107 16 0.208352 0.001521 -0.003632 -0.029553 -0.004239 0.001719 17 -0.008547 0.046378 -0.002398 0.001022 0.004317 0.008483 18 0.168291 -0.016381 -0.026119 -0.061411 0.024846 0.004898 19 -0.034955 0.003612 0.006342 0.021210 -0.003383 0.000188 20 0.020234 -0.028897 0.084595 -0.034081 -0.007339 -0.005834 21 -0.126373 -0.001987 0.016673 0.050721 -0.007457 -0.000880 22 -0.147162 0.010429 0.008893 0.053535 -0.004912 0.000086 23 -0.010723 0.096814 -0.042711 0.001657 0.021975 -0.001459 24 -0.108231 0.006242 0.004621 0.025312 -0.003465 -0.000638 25 -0.156749 -0.014339 -0.012371 -0.043164 0.022733 0.000607 26 -0.010489 -0.018746 0.006086 0.000330 0.001111 -0.003063 27 0.068861 -0.015648 0.003879 0.008429 0.013836 0.001765 28 0.201517 -0.005294 -0.004592 -0.031083 -0.001112 0.001875 29 0.012042 0.045502 0.005147 -0.011926 0.003653 -0.008072 30 -0.175076 -0.006298 0.024444 0.051825 0.032621 -0.003942 31 -0.016548 0.000653 0.003233 0.012850 0.002233 0.000708 32 -0.021028 -0.022675 -0.085898 0.042297 -0.005588 0.005517 33 0.110765 -0.010864 -0.014714 -0.037900 -0.011953 0.000336 34 -0.162267 -0.000351 0.009436 0.054096 0.012432 0.000259 35 0.015210 0.092221 0.042053 -0.030084 0.021352 0.002225 36 0.092062 0.002295 -0.005035 -0.027223 -0.009025 0.000407 37 -0.164150 0.009636 -0.009236 -0.028886 -0.028114 -0.000316 38 0.009276 -0.019587 -0.007635 0.003736 0.000993 0.002901 39 0.011622 0.008780 0.005307 0.032792 -0.080397 -0.000693 40 0.028900 0.008276 0.018296 0.120850 0.013097 0.004651 41 0.012989 0.014339 0.005416 0.035230 -0.112171 -0.003508 42 -0.032170 -0.027579 -0.033558 -0.208513 0.027175 0.043993 43 -0.048761 -0.007240 -0.014083 -0.088378 -0.019815 -0.006285 44 0.005298 -0.025031 0.029948 0.113060 0.072006 0.058425 45 -0.004670 -0.025453 -0.025420 -0.152782 0.024645 0.041632 46 -0.049070 -0.008755 -0.004800 -0.036483 -0.015974 -0.006141 47 0.005538 -0.022081 0.022071 0.103325 0.053817 0.060156 48 -0.008218 0.013555 -0.002012 -0.013362 -0.016475 0.001343 49 0.007024 -0.005617 -0.005529 -0.036807 0.002087 -0.001012 50 -0.011811 0.022620 -0.002060 -0.016788 -0.020358 0.002048 51 0.005669 -0.006699 0.022393 0.138778 0.055993 -0.046299 52 -0.048949 0.006590 -0.007532 -0.058169 0.001413 0.000582 53 0.006049 -0.035235 -0.023146 -0.102588 0.038420 -0.059845 54 0.017879 -0.003392 0.027879 0.172889 0.064872 -0.041717 55 -0.051434 0.000234 -0.017642 -0.112774 -0.009069 0.000079 56 -0.018633 -0.039087 -0.036004 -0.142826 0.048918 -0.054304 57 0.000403 0.151102 -0.047682 -0.092542 -0.200005 -0.296450 58 -0.099721 -0.035960 -0.051287 -0.319892 -0.028750 0.009718 59 0.004611 0.194913 -0.017863 0.088794 -0.245414 -0.394459 60 0.006831 0.127301 -0.026051 -0.035727 -0.314964 -0.299069 61 -0.071073 -0.016884 0.015752 0.059153 0.004147 0.010701 62 0.045873 0.187984 0.003624 0.178227 -0.413076 -0.406358 63 0.016070 0.138949 0.052061 0.164248 -0.308207 0.291338 64 -0.069633 0.015244 0.012851 0.043835 0.031858 -0.018491 65 0.000349 0.174442 0.032676 0.003674 -0.447302 0.396575 66 -0.033820 0.157055 0.049807 0.072232 -0.191639 0.290377 67 -0.095400 -0.020238 -0.057941 -0.327997 -0.009899 -0.023323 68 -0.037874 0.180370 0.028281 -0.068520 -0.273120 0.384786 69 0.315338 -0.028942 -0.072189 -0.010325 -0.019193 0.015894 70 0.103884 -0.007044 -0.003411 -0.011569 0.007549 -0.005620 71 0.040526 0.137757 0.428627 -0.177375 0.094707 0.008957 72 -0.168103 0.024329 -0.012128 0.068972 0.038418 -0.001354 73 -0.030732 0.013675 -0.012878 -0.026967 -0.025424 0.002244 74 -0.039915 -0.288218 0.230927 -0.048723 -0.012465 -0.018156 75 0.337309 0.026040 -0.024057 -0.058385 -0.003160 0.007667 76 0.016807 -0.002671 0.005827 0.038970 0.009441 0.003167 77 0.031417 -0.265093 0.084993 -0.017596 -0.079484 -0.032234 78 0.003149 0.021484 0.046726 0.027681 0.033382 0.000513 79 -0.137516 0.010993 -0.019046 -0.053719 -0.042504 -0.000301 80 -0.009482 -0.347098 -0.401265 0.181876 -0.097509 0.001810 81 -0.019486 0.013125 -0.051091 -0.055983 0.029555 0.000163 82 -0.141048 -0.020468 -0.018067 -0.065593 0.029777 0.000769 83 -0.010005 -0.373942 0.409334 -0.069887 -0.099720 -0.005059 84 0.161285 0.008673 0.006909 -0.091608 0.031786 0.002803 85 -0.054394 -0.019187 -0.014960 -0.024708 0.017871 0.002661 86 0.014056 -0.282246 -0.229351 0.109469 -0.011322 0.017574 87 -0.330603 0.039880 0.024647 0.056713 0.002378 -0.007488 88 0.056985 0.004701 0.004295 0.037015 -0.003851 0.003655 89 -0.044693 -0.265667 -0.076805 0.103783 -0.075919 0.030257 90 -0.294155 -0.023120 0.073442 0.020754 -0.016311 -0.016773 91 0.140786 0.008030 -0.009290 -0.012085 -0.007756 -0.004185 92 -0.041754 0.160809 -0.441185 0.099157 0.096938 -0.005808 93 0.007480 0.009833 0.004826 0.026515 -0.017789 0.004024 94 0.084991 0.010730 0.039858 0.232346 0.026780 0.003882 95 0.000867 0.012896 0.001475 0.009051 -0.024646 -0.004316 96 0.010034 -0.021376 0.002979 0.018220 0.056441 0.000447 97 0.093354 -0.016454 0.041692 0.246392 0.114792 -0.008509 98 0.002758 -0.052228 -0.003645 -0.019911 0.092011 0.010094 99 0.004716 -0.033069 -0.002835 -0.014411 0.078695 -0.004258 100 0.102552 -0.060175 0.045912 0.273141 0.143572 0.018499 101 0.005279 -0.031415 0.000280 0.005076 0.055987 0.000641 102 0.006072 -0.006888 0.000052 0.004315 0.023761 -0.011398 103 0.085664 0.135793 0.056678 0.315884 -0.206922 0.004806 104 0.002773 -0.026572 -0.000415 -0.002292 0.040058 0.010986 42 43 44 45 46 47 0 -0.006372 0.007808 0.105402 -0.088022 -0.003887 -0.001692 1 0.000309 -0.000101 0.088056 -0.112714 -0.000032 -0.001915 2 0.056341 -0.072741 0.020687 -0.006840 0.031580 0.001602 3 0.003527 -0.010335 -0.023090 -0.012927 -0.002416 -0.004484 4 -0.001772 0.000996 -0.031928 0.057448 0.000013 0.000297 5 -0.036019 0.108782 -0.004862 -0.005300 0.019956 0.049697 6 0.004320 -0.000581 0.356823 -0.019917 -0.001051 -0.000067 7 -0.000072 -0.003604 -0.020194 -0.343335 0.001302 -0.005564 8 -0.048057 -0.001107 0.019599 -0.002609 -0.025698 0.005054 9 -0.005999 -0.008543 0.095791 0.075228 -0.004325 0.003062 10 0.000002 0.000639 -0.099135 -0.121946 0.000959 -0.001790 11 0.050464 0.074668 0.021639 0.008822 0.029310 -0.013526 12 0.002860 0.010267 -0.019239 0.019613 -0.000715 0.005476 13 0.001487 0.000128 0.034724 0.056040 -0.000635 0.000396 14 -0.028828 -0.110792 -0.005553 0.005831 -0.000406 -0.053352 15 0.010181 -0.010049 -0.067144 -0.007199 0.009852 0.004790 16 -0.004176 0.004312 0.010070 0.079754 -0.007407 -0.001716 17 -0.076815 0.087127 -0.008912 0.001210 -0.084997 -0.051391 18 0.004798 -0.001533 -0.202136 0.130403 -0.001606 0.000860 19 -0.000314 -0.000872 0.028691 -0.032202 0.001996 0.000313 20 -0.040534 0.019243 -0.021681 0.009746 0.050945 0.035976 21 -0.002043 0.002203 0.057558 -0.054039 -0.003261 -0.003300 22 0.004375 -0.004689 0.049554 -0.077125 0.005171 0.001597 23 0.034129 -0.045376 0.002402 -0.006339 0.064395 0.041053 24 -0.007755 0.007822 0.030262 -0.021924 0.007031 0.005234 25 -0.000825 0.002436 -0.171582 0.179934 -0.000324 0.003093 26 0.078756 -0.073801 0.006252 0.002599 -0.093893 -0.073700 27 0.009475 0.011098 -0.067508 0.016577 0.007850 -0.008809 28 0.002755 0.003769 -0.001371 0.080118 0.004717 -0.004081 29 -0.069377 -0.089618 -0.010442 -0.004964 -0.061920 0.080961 30 0.004858 0.002672 -0.204603 -0.132951 0.000388 -0.000814 31 -0.000212 -0.000918 -0.006473 -0.017980 -0.001102 0.001004 32 -0.041834 -0.024371 -0.021825 -0.007500 0.034200 -0.052096 33 -0.002653 -0.002932 0.051680 0.044927 -0.002740 0.004458 34 -0.003881 -0.004914 -0.057113 -0.084037 -0.003372 0.003455 35 0.032299 0.048149 0.003212 0.008640 0.045023 -0.061754 36 -0.007113 -0.008144 0.049235 0.042053 0.003935 -0.006949 37 0.001805 0.003003 0.167679 0.176875 -0.001240 0.003691 38 0.074762 0.080126 0.006723 -0.005702 -0.059693 0.102189 39 0.012593 0.000541 -0.036777 -0.012487 0.006208 -0.001227 40 -0.000770 0.002011 0.002028 -0.217949 0.000260 -0.005010 41 0.016017 0.000666 -0.099793 0.003727 0.007672 -0.001452 42 -0.006499 0.002092 -0.036708 -0.068230 -0.007611 -0.004924 43 0.001418 0.000443 0.004539 0.025528 0.000092 0.000022 44 -0.004411 -0.002457 0.026101 0.044173 -0.009362 -0.004133 45 -0.001287 -0.002376 0.001930 -0.165638 0.004890 -0.000141 46 0.002024 0.000765 0.035167 0.142463 -0.000426 0.002427 47 0.000428 -0.009120 0.048624 0.124094 0.008044 0.012157 48 0.000244 -0.000061 0.024398 -0.000204 0.001333 0.000217 49 -0.000099 0.000814 -0.000182 -0.030212 0.000044 -0.001618 50 -0.001353 0.000129 -0.005777 0.005969 0.001497 -0.000402 51 -0.002311 0.002572 -0.001236 0.184294 0.003083 -0.001970 52 -0.001561 0.000601 -0.035108 0.121036 -0.000655 0.002406 53 -0.000246 0.008424 0.045700 -0.129309 0.003846 -0.013324 54 -0.007428 -0.002238 -0.032383 0.069514 -0.006767 0.007025 55 -0.000085 0.000501 -0.002443 0.015222 0.000304 -0.000008 56 -0.003971 0.001768 0.028001 -0.050466 -0.006145 0.007093 57 -0.002105 0.017303 0.035406 -0.090034 0.029891 0.014182 58 0.007543 -0.003014 -0.008378 0.066878 0.001841 -0.002861 59 0.007048 0.015218 0.119393 0.079830 0.043519 0.020302 60 0.013439 0.033036 -0.172217 -0.102735 -0.031784 -0.036586 61 0.004279 -0.002633 0.105144 0.274650 0.001241 0.006126 62 0.017761 0.040793 -0.246867 0.092764 -0.041894 -0.039009 63 0.016406 -0.030324 -0.178003 0.137693 -0.015758 0.043681 64 -0.005900 0.001336 -0.088651 0.261929 -0.001961 0.001541 65 0.022498 -0.036822 -0.242488 -0.094748 -0.023558 0.049439 66 -0.002361 -0.016958 0.029611 0.113034 0.019075 -0.021094 67 -0.007906 -0.003457 0.002254 0.039533 -0.009400 0.006793 68 0.010392 -0.012588 0.105650 -0.050488 0.036017 -0.035452 69 -0.056344 -0.064835 -0.121919 -0.014545 -0.054994 0.083227 70 -0.001694 -0.000935 0.008167 0.084363 0.003374 -0.003787 71 0.366868 0.405706 -0.013959 0.038624 0.317047 -0.449444 72 -0.036969 -0.029999 -0.234712 -0.131178 0.026701 -0.044098 73 -0.002541 -0.001064 0.157737 0.008076 -0.002118 0.000654 74 0.300779 0.242010 -0.036684 -0.066310 -0.172978 0.292695 75 0.024174 0.041058 0.076572 -0.002156 0.025739 -0.032106 76 -0.006843 -0.009190 -0.028533 -0.119511 -0.007415 0.008352 77 -0.238108 -0.387905 0.022294 -0.011451 -0.246347 0.308236 78 0.034848 0.025687 -0.086575 -0.166328 -0.040923 0.060368 79 -0.001990 0.000408 0.224978 0.260670 0.005737 -0.006464 80 -0.410939 -0.338747 -0.019153 0.017182 0.330684 -0.504599 81 0.033514 -0.020878 -0.112515 0.191159 -0.059808 -0.040224 82 -0.000807 0.002993 -0.213809 0.240253 -0.004741 0.000672 83 -0.422759 0.301806 -0.020089 0.003401 0.496687 0.350991 84 -0.036322 0.026352 -0.250686 0.134067 0.038814 0.031166 85 0.005828 -0.003259 -0.131868 -0.004609 0.000243 -0.002556 86 0.306183 -0.212493 -0.035013 0.052998 -0.273332 -0.211148 87 0.027648 -0.040312 0.080133 -0.011126 0.036956 0.021100 88 0.004254 -0.004221 0.016717 -0.116088 0.006527 0.001847 89 -0.258244 0.370168 0.027712 -0.002129 -0.339692 -0.197306 90 -0.060972 0.062577 -0.114034 0.014300 -0.077761 -0.054948 91 0.006652 -0.006391 0.008098 0.079507 0.002361 0.003840 92 0.394549 -0.386197 -0.021046 -0.018991 0.444514 0.292369 93 0.001084 -0.000640 0.009767 -0.007807 -0.002632 0.001856 94 -0.000495 -0.002112 0.000870 0.006478 0.000813 0.001152 95 0.000476 0.000503 -0.037660 0.001686 -0.003976 -0.000549 96 -0.002691 -0.000244 -0.008457 0.017141 0.004836 -0.001440 97 -0.006630 -0.000742 -0.106343 0.064487 0.007913 -0.005548 98 -0.002141 -0.001382 0.093808 -0.007238 0.010630 0.000429 99 -0.003799 0.000508 0.006769 0.007466 0.008641 -0.003393 100 -0.000480 -0.005441 0.215146 0.007469 0.014468 0.006740 101 -0.001166 -0.000538 0.050166 0.005669 0.005679 0.000049 102 -0.001874 0.001301 -0.045899 0.007346 0.000300 -0.003176 103 0.007260 -0.002592 -0.111195 0.003506 -0.023788 0.006672 104 -0.000108 -0.001444 0.068117 -0.008942 0.004316 0.002085 48 49 50 51 52 53 0 -0.012770 0.013325 0.002237 -0.000997 0.000616 0.036899 1 -0.010109 0.012140 0.002064 0.000430 -0.000579 0.021236 2 0.000730 0.003451 0.000959 0.005367 -0.001532 0.014481 3 0.009926 -0.009423 -0.001456 0.002491 0.008284 0.293070 4 -0.001636 0.002073 0.001196 -0.000945 -0.002719 -0.108107 5 -0.001421 0.000383 -0.007197 -0.007899 -0.000365 0.029475 6 -0.025392 0.024964 0.004986 -0.000540 0.001948 0.041186 7 0.004604 0.002403 0.003788 -0.004073 -0.000084 -0.002538 8 -0.019127 -0.004301 -0.000064 0.000020 0.004950 -0.001361 9 -0.013335 0.009151 0.002523 0.000696 0.000595 0.034833 10 0.014664 -0.008400 -0.002479 0.000593 0.000822 -0.025994 11 0.000654 0.002929 -0.000086 -0.005418 -0.001904 0.015067 12 0.009555 -0.009559 -0.003089 0.002073 0.008713 0.302325 13 -0.000098 -0.002287 0.000145 0.000246 0.001693 0.075697 14 -0.000711 -0.002860 0.006828 0.008432 0.000297 0.028839 15 0.001925 -0.000234 0.002839 0.003690 -0.007629 -0.091892 16 0.007589 -0.005844 -0.000636 -0.003468 0.012819 0.261838 17 0.002886 -0.001131 -0.014025 -0.049423 0.047881 -0.027597 18 0.011676 -0.018468 -0.010369 -0.001779 0.004986 -0.002807 19 -0.002667 0.003761 0.001944 0.000468 -0.001436 -0.001342 20 0.005665 -0.004513 0.029245 0.075254 -0.077697 0.011715 21 -0.008797 0.007194 0.003992 0.007745 -0.015190 -0.197565 22 -0.011130 0.006514 -0.001842 0.003331 -0.008720 -0.186643 23 -0.014189 0.005745 -0.033406 -0.064345 0.067451 -0.025627 24 -0.002467 0.004193 -0.000371 -0.006396 0.005365 -0.000979 25 0.012723 -0.015936 -0.004322 0.002082 -0.000370 0.001097 26 0.011135 -0.003768 0.023331 0.038574 -0.038757 0.002545 27 0.000832 0.000223 -0.002653 -0.005690 -0.009286 -0.119650 28 -0.009300 0.002128 0.002367 -0.005909 -0.011568 -0.246637 29 0.002575 -0.001458 0.014292 0.048026 0.049759 -0.031506 30 0.014444 -0.018079 0.004109 0.002690 0.005371 -0.001732 31 0.001920 -0.001213 0.000403 0.000834 0.001426 0.001315 32 0.004959 0.001433 -0.030556 -0.071641 -0.078690 0.015786 33 -0.008475 0.005669 -0.001149 -0.009704 -0.014235 -0.174233 34 0.013564 -0.002806 -0.004864 0.006431 0.009821 0.203351 35 -0.012463 -0.004607 0.035286 0.061845 0.069418 -0.028149 36 -0.004500 0.004845 0.001955 0.006135 0.005682 -0.002007 37 -0.016121 0.010664 0.000769 0.000606 -0.000572 -0.000175 38 0.009438 0.004717 -0.024623 -0.038036 -0.040751 0.004660 39 0.024480 -0.024442 -0.005971 0.000972 0.000091 -0.008042 40 -0.000338 0.003574 -0.003077 -0.001500 -0.000070 0.000417 41 0.045539 0.003875 -0.000711 -0.000110 0.001320 -0.019274 42 -0.048825 0.032732 -0.038782 0.020905 -0.002684 -0.000320 43 0.002903 0.026297 0.008446 -0.002434 0.000254 0.002985 44 -0.078734 0.014211 -0.061268 0.027560 -0.004170 0.016852 45 0.040035 0.029340 0.050126 -0.025229 0.002205 0.002572 46 -0.002630 0.001211 0.000126 0.001614 0.000415 0.003745 47 0.048174 -0.046284 0.057369 -0.023410 0.001650 -0.005267 48 0.015366 -0.030884 -0.005411 0.000778 0.001855 -0.004923 49 0.001304 0.002996 0.001356 -0.002021 0.000051 0.000880 50 0.030371 0.019952 0.004311 -0.001295 0.003353 -0.007492 51 0.040494 0.051720 -0.038237 0.023089 0.003195 -0.004695 52 -0.003664 -0.009803 0.003037 -0.000937 -0.001011 -0.004239 53 0.036789 -0.023150 -0.075753 0.027361 0.002984 -0.003513 54 -0.048995 0.000660 0.050410 -0.023527 -0.003314 0.005698 55 -0.000430 -0.031977 -0.008495 0.002508 -0.000314 -0.003931 56 -0.070072 -0.017134 0.067539 -0.028560 -0.005961 0.014438 57 0.339053 -0.110525 0.244894 -0.119970 0.024850 -0.067545 58 -0.024515 0.130094 0.004647 0.002209 -0.004547 0.020251 59 0.428356 -0.097937 0.323729 -0.161246 0.029361 -0.060739 60 -0.227329 0.117631 -0.233269 0.100200 -0.010413 0.029829 61 0.004039 0.016334 0.021700 -0.009773 0.002045 0.026919 62 -0.311784 0.044180 -0.339429 0.153965 -0.016731 0.006566 63 -0.186980 0.031818 0.287354 -0.112516 -0.015785 0.026697 64 -0.001511 -0.047917 -0.024352 0.004982 -0.001702 -0.020817 65 -0.281100 -0.094153 0.354048 -0.157147 -0.024292 0.026144 66 0.306217 -0.000030 -0.299026 0.131316 0.033054 -0.065808 67 -0.037380 -0.139645 -0.009100 -0.003203 0.002031 -0.000501 68 0.410816 0.085221 -0.370239 0.170987 0.037082 -0.079382 69 0.041902 0.011515 -0.013993 0.068612 0.056283 -0.291067 70 -0.023606 -0.003711 0.013560 -0.013557 -0.014254 -0.199957 71 -0.025953 0.002656 -0.072329 -0.273848 -0.294230 0.052756 72 0.017854 -0.017453 -0.019955 -0.054813 -0.059248 -0.002419 73 -0.006169 0.007734 0.001778 0.001775 0.003138 -0.010964 74 -0.012554 -0.020311 0.164352 0.386034 0.434116 -0.080220 75 -0.012725 0.009875 0.019809 0.039003 0.039632 -0.172356 76 0.016572 0.004218 -0.008474 0.010247 0.012459 0.228537 77 0.057161 0.028528 -0.185384 -0.334599 -0.387620 0.032353 78 0.017910 0.014418 -0.019896 -0.009566 -0.016033 -0.120297 79 -0.023195 0.007809 0.005063 0.000871 0.001234 0.063428 80 -0.048456 -0.020151 0.128481 0.208621 0.242788 -0.035593 81 0.016937 -0.001833 0.020075 0.006018 -0.013206 -0.124493 82 0.016164 -0.017211 -0.002271 0.000091 -0.000060 -0.048342 83 -0.056697 0.021306 -0.120460 -0.211958 0.231640 -0.023209 84 0.016625 -0.022848 0.012266 0.057763 -0.058079 -0.006218 85 0.005092 -0.004118 -0.001444 -0.003571 0.002650 0.008710 86 -0.018116 0.009419 -0.163750 -0.408063 0.431589 -0.060781 87 -0.016334 0.013484 -0.015263 -0.042299 0.036388 -0.194093 88 -0.012079 0.002709 -0.004488 0.012397 -0.016269 -0.214990 89 0.066692 -0.024597 0.177618 0.346133 -0.377368 0.016923 90 0.041533 -0.005871 0.012024 -0.073674 0.054916 -0.245859 91 0.016528 -0.006200 0.008117 -0.004180 0.009541 0.238731 92 -0.027718 0.006074 0.070591 0.277769 -0.281326 0.037144 93 -0.041519 -0.118277 -0.023081 0.005011 -0.004235 -0.005859 94 0.007077 0.011692 0.000686 0.001432 0.000667 -0.000466 95 -0.030872 0.089751 0.017247 -0.003006 -0.002339 0.015713 96 0.062379 0.126068 0.025567 -0.005407 0.005721 0.002279 97 0.148387 0.623637 0.122167 -0.023287 0.015318 0.040875 98 0.091483 -0.139284 -0.024835 0.003375 0.007265 -0.030382 99 0.108682 0.160034 0.029450 -0.006480 0.010186 -0.001950 100 0.074849 -0.566891 -0.116992 0.025988 0.003937 -0.073897 101 0.049960 -0.053634 -0.011850 0.002469 0.004063 -0.013439 102 0.026462 0.214081 0.038021 -0.006918 0.003094 0.019354 103 -0.251179 -0.092483 -0.017202 0.007513 -0.021760 0.031518 104 0.019587 -0.191091 -0.034420 0.005891 0.000658 -0.023878 54 55 56 57 58 59 0 0.014457 -0.000503 0.013637 0.004885 0.013961 -0.006557 1 0.021774 -0.000260 0.007767 -0.016417 -0.028345 -0.074899 2 0.002270 0.000336 0.001926 -0.000396 0.004142 0.001809 3 0.002549 -0.002459 0.023332 -0.033231 0.040433 -0.032691 4 -0.002721 0.001000 -0.001803 0.036039 -0.062978 -0.021048 5 -0.001486 -0.000628 0.003024 -0.002202 0.002808 -0.003472 6 0.001853 -0.001513 0.017597 -0.025563 -0.012513 0.061199 7 0.027075 0.000596 -0.002286 -0.001542 0.043909 0.003293 8 0.001271 -0.000973 0.001222 -0.001776 -0.000364 0.001986 9 -0.011534 -0.001426 -0.009450 -0.010243 -0.016260 -0.006782 10 0.023169 0.002393 -0.012509 0.012469 -0.055488 0.059438 11 -0.002502 -0.000292 -0.000381 -0.001985 -0.004959 0.000131 12 0.000610 -0.002600 0.028853 -0.032958 -0.032759 -0.047661 13 -0.001951 -0.001352 0.032314 -0.008385 -0.064055 -0.000773 14 0.001879 -0.000117 0.001255 -0.003363 -0.001597 -0.004409 15 0.001591 0.001695 0.002169 0.060470 0.003612 0.019628 16 -0.011921 -0.001178 0.025110 0.053636 0.089035 0.090032 17 0.003264 0.001298 -0.001597 -0.001069 -0.003504 -0.002261 18 -0.010966 -0.001739 -0.028888 -0.131776 -0.004026 -0.011091 19 0.002697 0.000835 0.015229 0.088711 -0.023733 -0.040042 20 -0.003969 -0.001034 -0.002598 -0.010424 0.001550 0.001619 21 0.002965 0.000004 -0.024556 -0.066966 0.003879 0.039155 22 0.008952 -0.000375 -0.030541 -0.113766 -0.042270 -0.032321 23 0.001880 0.000279 -0.001853 -0.004124 -0.000106 0.003382 24 0.002126 0.001535 0.015813 0.096719 -0.028553 -0.057253 25 -0.020730 -0.000843 -0.023475 -0.065159 0.069339 0.075068 26 -0.000301 0.000158 0.001276 0.010193 -0.002992 -0.006077 27 -0.004015 0.001532 -0.051458 0.016300 0.004304 0.010605 28 -0.016663 -0.001285 0.069205 0.006734 0.119788 -0.049555 29 -0.003418 0.000384 0.002082 0.001318 0.004990 -0.001036 30 0.009065 -0.002320 0.146586 -0.011973 0.001232 -0.002741 31 0.000790 -0.001250 0.072861 -0.009670 -0.043108 0.032957 32 0.003596 -0.000485 0.011350 -0.000845 -0.002470 0.001229 33 -0.005025 -0.000202 0.058331 0.004576 -0.025379 0.037025 34 0.014229 0.002756 -0.129688 0.003584 -0.047464 0.007416 35 -0.001911 0.000083 0.003348 0.000694 -0.001642 0.003452 36 -0.003186 0.001559 -0.104595 0.012181 0.062524 -0.049403 37 -0.019814 -0.000540 -0.057854 -0.003895 0.090064 -0.039382 38 0.000191 0.000127 -0.009484 0.001682 0.005924 -0.005127 39 0.000285 0.002581 -0.000211 -0.000383 0.004999 0.001120 40 0.000749 0.000671 -0.004768 -0.004724 0.083833 0.015037 41 -0.004038 0.003351 -0.003428 0.005492 0.001226 -0.005440 42 0.152810 0.010639 0.001986 0.004374 0.012925 0.003604 43 0.011579 0.005226 0.000293 -0.000968 0.004033 0.002047 44 -0.099358 -0.033754 0.001915 0.001180 -0.009577 0.001533 45 -0.148337 0.021626 -0.006782 -0.005129 0.013877 0.002365 46 0.023573 0.002210 0.004846 -0.004221 -0.025434 -0.005289 47 0.086098 0.065903 0.004245 -0.001600 -0.012273 -0.003372 48 0.017654 -0.089221 -0.000017 -0.000788 0.000789 -0.002238 49 -0.034836 -0.002087 -0.002525 -0.001258 -0.005337 -0.000779 50 0.023681 -0.123642 -0.002611 0.002447 0.000084 0.000711 51 0.126890 0.054303 0.008969 0.003265 -0.016734 -0.003915 52 0.007919 -0.000244 -0.004385 0.005890 -0.024807 -0.002858 53 -0.108975 0.038095 -0.000419 -0.002455 0.012490 0.001671 54 -0.142954 -0.035100 -0.008171 0.003000 -0.013509 -0.000220 55 0.030802 0.009185 0.000326 -0.000031 0.006523 -0.000738 56 0.114335 0.000082 -0.000859 -0.003736 0.008735 0.004448 57 0.254046 0.096952 -0.006811 -0.035236 0.047669 -0.026909 58 -0.312127 -0.048586 -0.007666 0.022401 -0.096327 0.026399 59 -0.246838 0.036955 -0.016515 -0.033415 -0.055582 -0.020891 60 -0.240840 -0.201474 -0.001798 0.001771 -0.001549 -0.002385 61 -0.260980 -0.013024 0.010338 -0.025470 -0.067164 -0.026174 62 0.263186 -0.212133 0.005834 0.029317 0.005388 0.010798 63 0.288799 -0.125013 -0.000651 -0.002851 -0.001110 -0.004372 64 -0.295756 -0.026887 -0.030688 0.026718 -0.084256 0.007762 65 -0.150801 -0.236616 -0.036890 0.006378 -0.012273 0.010953 66 -0.328269 0.004444 0.038278 0.000965 -0.037728 -0.047835 67 -0.262522 -0.035457 0.014840 -0.006878 -0.063080 -0.054004 68 0.184408 0.095946 0.043621 -0.000352 0.055985 -0.001077 69 0.031852 0.021136 -0.499338 0.106626 -0.278942 0.295448 70 -0.032931 -0.009255 0.264348 -0.029932 0.246489 -0.170712 71 0.023142 0.000132 -0.125071 0.020553 -0.064660 0.054776 72 0.009113 -0.002606 0.123010 -0.007809 0.059592 -0.050840 73 0.011114 -0.002617 0.300076 -0.037887 -0.416140 0.356132 74 -0.013240 0.001055 0.047182 -0.005091 0.015968 -0.012446 75 0.010158 0.003971 -0.050567 0.018731 -0.363593 0.191583 76 0.027538 0.006374 -0.237879 0.015800 -0.320063 0.129154 77 0.009716 -0.000220 -0.002452 0.002365 -0.039880 0.020919 78 0.029070 0.015491 -0.617994 0.144623 0.269515 -0.151970 79 -0.032508 -0.005837 0.128912 -0.055851 0.018742 -0.006515 80 -0.000828 0.001820 -0.066426 0.012319 0.026428 -0.014066 81 -0.026057 0.010517 0.035931 0.644646 -0.174508 -0.226060 82 -0.028785 0.001535 -0.021714 0.069241 0.035446 0.039214 83 0.002395 0.001732 0.004841 0.061105 -0.016591 -0.021909 84 -0.010285 -0.001769 -0.021556 -0.080546 -0.058190 -0.116435 85 0.013389 0.003715 0.054707 0.319500 -0.218014 -0.432598 86 0.014112 0.004842 -0.007132 -0.045000 -0.010884 -0.019578 87 -0.008279 0.001102 -0.010304 0.023662 0.234442 0.300628 88 0.021070 -0.001429 -0.050606 -0.227342 -0.276726 -0.294546 89 -0.010945 -0.001885 -0.000866 0.006884 0.028821 0.036497 90 -0.026084 0.013102 0.043248 0.498512 0.156426 0.374198 91 -0.020950 0.001447 0.040259 0.189609 0.140459 0.199749 92 -0.022058 -0.007328 0.014905 0.119056 0.036940 0.071081 93 -0.010374 0.086193 -0.002726 0.004293 -0.001166 0.001337 94 0.024585 -0.011872 0.002101 0.000747 0.007223 0.001089 95 -0.026550 0.120793 0.004764 -0.005293 -0.000146 -0.000616 96 0.027074 -0.121640 0.001951 -0.002430 0.002316 -0.000666 97 0.055868 -0.205802 0.018733 -0.019778 0.012800 -0.003578 98 0.058215 -0.283140 -0.008229 0.007950 0.002323 0.000593 99 0.041548 -0.248185 0.001508 -0.003770 0.004748 -0.002131 100 0.131319 -0.348121 -0.018062 0.026999 0.005843 0.004668 101 0.034707 -0.138454 -0.002361 0.002726 0.001384 -0.000309 102 -0.009731 0.002711 0.006864 -0.008705 0.002251 -0.001862 103 -0.077307 0.641209 0.008396 -0.002299 0.000933 0.002311 104 0.022153 -0.096348 -0.007459 0.009019 -0.001002 0.001893 60 61 62 63 64 65 0 0.013073 -0.003550 -0.014140 0.028370 -0.038602 0.054193 1 0.016807 -0.021611 -0.035897 0.054484 -0.070547 0.173285 2 0.002407 0.000486 -0.000675 -0.001650 -0.001675 0.001308 3 0.004525 0.016535 -0.012495 -0.014425 0.017899 0.049656 4 0.000148 -0.000413 0.007941 0.030045 -0.040401 0.015976 5 0.000441 0.001408 -0.001118 0.000305 0.001073 0.005110 6 -0.000374 0.031015 0.003746 0.001924 0.001184 -0.159460 7 0.000381 -0.002066 0.014270 0.009760 0.016302 0.008754 8 -0.007631 0.001427 0.000036 -0.000131 0.000094 -0.008012 9 0.010527 -0.002634 0.010740 -0.021967 0.029829 -0.012383 10 -0.017992 0.020946 -0.029461 0.062327 -0.075224 -0.154405 11 0.002241 0.000197 0.000789 0.001908 0.001349 -0.004595 12 0.003661 0.013223 0.011295 0.015979 -0.021633 0.015648 13 -0.001574 -0.005612 0.007782 0.028898 -0.038168 -0.062834 14 0.000352 0.001299 0.000912 -0.000350 -0.001123 0.002876 15 -0.001418 -0.004278 0.002660 0.028581 -0.037207 0.058526 16 -0.002295 0.002427 -0.001019 -0.003361 0.005109 -0.012022 17 -0.000077 -0.001187 -0.001135 0.003623 -0.004237 0.006245 18 -0.004510 0.002061 0.004694 -0.027272 0.034464 -0.042637 19 -0.000233 -0.031930 -0.032432 -0.016494 0.016743 -0.032229 20 -0.001022 0.001220 0.001839 -0.002860 0.003571 -0.004111 21 0.000839 -0.030736 -0.018875 0.011985 -0.010627 -0.026229 22 0.001357 0.029078 0.026704 0.003148 -0.002376 -0.005953 23 -0.000016 -0.003692 -0.002566 0.001099 -0.001126 -0.002736 24 -0.000592 0.014070 0.004275 -0.017051 0.015215 0.033192 25 -0.006989 0.007882 0.016426 -0.028324 0.036151 -0.039641 26 -0.000067 0.001403 0.000355 -0.002145 0.001933 0.002785 27 -0.001416 -0.003450 -0.001794 -0.027607 0.036295 0.050372 28 0.004137 0.001308 -0.005027 -0.002578 0.001846 0.030634 29 0.000194 -0.001033 0.000999 -0.003873 0.004226 0.005296 30 -0.003853 0.006376 -0.009297 0.024498 -0.031632 -0.018781 31 0.000713 0.034585 -0.028615 -0.018601 0.019919 0.031195 32 -0.001051 0.001458 -0.001911 0.002908 -0.003471 -0.001582 33 0.000477 -0.034893 0.020958 -0.012191 0.010641 -0.007648 34 -0.002471 -0.028740 0.023268 0.003990 -0.003311 0.014301 35 -0.000025 -0.004136 0.002644 -0.001117 0.001151 -0.001015 36 0.000517 0.013056 -0.003765 0.013426 -0.011051 0.024369 37 0.007595 -0.007274 0.013267 -0.031984 0.038038 0.047323 38 0.000038 0.001374 -0.000356 0.001967 -0.001730 0.001670 39 -0.040731 0.000447 0.001730 -0.005870 0.006772 -0.010138 40 0.002784 0.001230 0.036900 -0.099070 0.107470 -0.015036 41 0.023880 -0.004398 0.000076 0.000635 -0.000516 0.014576 42 0.030413 0.000102 0.004184 -0.018064 -0.015947 0.000847 43 0.052903 0.001818 0.004505 0.016100 0.039152 -0.008194 44 -0.019603 0.001395 -0.002426 0.017156 0.011539 -0.003571 45 0.016523 0.000528 0.005989 -0.037460 0.002754 -0.001350 46 -0.057398 -0.000678 -0.011655 -0.002670 -0.050850 0.002496 47 -0.013492 -0.000529 -0.005266 0.027382 -0.003928 0.000728 48 -0.028146 -0.000901 -0.000229 -0.000346 0.000380 -0.000439 49 -0.001645 -0.000161 -0.002923 0.018806 0.022101 0.005977 50 0.019679 0.000400 0.000343 -0.000865 0.000069 0.000640 51 0.023679 -0.000388 -0.006898 0.037080 -0.008762 0.004582 52 0.053686 0.000777 -0.010142 -0.005522 -0.047662 0.006604 53 -0.013696 0.000180 0.004871 -0.026641 0.004410 -0.003678 54 0.021467 -0.000271 -0.003373 0.020167 0.020567 0.004940 55 -0.054277 -0.002111 0.003727 0.014228 0.036412 0.001151 56 -0.015773 0.001799 0.002460 -0.018637 -0.011879 -0.005767 57 -0.098097 -0.013318 0.012083 -0.184893 -0.071485 0.022134 58 0.433185 0.024361 -0.027263 0.431658 0.222888 -0.065405 59 0.117044 0.002153 -0.021880 0.149920 0.084010 -0.021992 60 -0.194428 -0.003496 -0.005701 -0.190797 -0.210194 0.010760 61 -0.455778 -0.009673 -0.039949 -0.283083 -0.456797 0.024150 62 0.108503 0.003194 0.006039 0.120390 0.128869 -0.004663 63 -0.145323 -0.005799 -0.000436 0.153680 0.157995 0.015479 64 0.484269 0.016524 -0.033130 -0.295933 -0.477636 -0.013955 65 0.113729 0.006179 -0.003878 -0.121558 -0.130863 -0.008307 66 -0.158821 -0.021320 -0.019412 0.231411 0.090674 0.049173 67 -0.423494 -0.031191 -0.032882 0.398418 0.200391 0.090433 68 0.114827 0.004357 0.021853 -0.143055 -0.079148 -0.040755 69 -0.032122 0.117003 -0.214724 -0.168315 0.188214 0.488622 70 0.017102 -0.048973 0.082456 0.056735 -0.063130 -0.148808 71 -0.016101 0.020995 -0.037778 -0.018344 0.033338 0.077312 72 -0.003453 -0.045796 0.041651 0.048876 -0.060784 -0.030649 73 -0.006144 0.398823 -0.385436 -0.175962 0.208171 0.110901 74 0.003219 -0.009002 0.007616 0.006142 -0.008911 -0.005566 75 -0.001652 -0.408864 0.324895 -0.027957 0.018717 -0.096055 76 -0.003981 -0.334389 0.272937 -0.009747 0.004735 -0.053552 77 -0.000096 -0.041559 0.033121 -0.004168 0.002531 -0.009525 78 -0.035238 0.257628 -0.231317 0.194445 -0.206755 -0.440548 79 0.021830 -0.099239 0.100029 -0.101774 0.113828 0.230389 80 -0.004025 0.028688 -0.026254 0.021990 -0.023047 -0.047819 81 -0.042621 0.254962 0.263851 -0.186071 0.212661 -0.353525 82 -0.018422 0.069149 0.084379 -0.072927 0.088688 -0.146086 83 -0.004497 0.027386 0.027996 -0.019533 0.021829 -0.034341 84 -0.003528 -0.082407 -0.097547 -0.074607 0.087725 -0.091818 85 0.005848 -0.358219 -0.427531 -0.191815 0.213430 -0.208845 86 0.002296 -0.009317 -0.010488 -0.007892 0.009606 -0.010235 87 0.005340 -0.340198 -0.307398 0.020288 -0.014978 -0.111421 88 -0.003590 0.345862 0.323695 -0.006200 0.003652 0.074754 89 0.000653 -0.038297 -0.034518 0.003209 -0.001815 -0.012518 90 -0.033381 0.094073 0.240028 0.179300 -0.198802 0.325484 91 -0.011660 0.031697 0.067836 0.041796 -0.044023 0.067763 92 -0.012851 0.017538 0.041664 0.022866 -0.033682 0.053240 93 0.024085 0.000382 -0.000156 0.000938 -0.000583 0.000968 94 0.000036 0.000089 0.002857 -0.010729 -0.005182 -0.002558 95 -0.016829 -0.000140 -0.000343 0.000436 -0.000627 -0.000914 96 -0.006913 0.000040 0.001020 -0.007200 -0.008864 -0.002482 97 -0.084031 -0.000709 0.004256 -0.031920 -0.033560 -0.011051 98 0.022283 0.000054 0.001430 0.004413 0.012381 0.001338 99 -0.030506 -0.000893 0.001648 0.003854 0.013391 -0.000642 100 0.077625 0.000930 0.003997 -0.024075 -0.030846 -0.003121 101 -0.003907 -0.000239 0.000736 -0.003372 -0.004680 -0.001465 102 -0.038411 -0.000536 0.000322 -0.000281 0.003036 -0.001726 103 0.018804 0.000472 0.000954 -0.002736 -0.015594 -0.005036 104 0.036147 0.000573 -0.000028 -0.000882 0.000268 0.002701 66 67 68 69 70 71 0 0.118081 0.015230 0.085720 0.064656 0.025114 0.018754 1 0.019359 0.007950 0.011377 0.026569 -0.014999 -0.044352 2 0.013600 0.001500 0.009732 0.004869 0.001561 0.005780 3 0.066402 -0.000221 -0.017218 -0.007505 -0.153602 0.001286 4 -0.128568 -0.001195 -0.035358 -0.040316 0.024839 0.057177 5 0.004660 -0.000033 -0.001346 -0.000571 -0.013613 0.000579 6 0.034195 0.004185 -0.081124 -0.106459 -0.004179 0.059159 7 0.001833 -0.008736 0.005651 0.005729 -0.003524 0.004691 8 0.002039 0.000166 -0.013832 -0.000912 -0.000126 -0.013319 9 -0.125089 -0.013840 0.081046 0.061094 -0.021548 0.027677 10 0.094059 0.018173 -0.017451 -0.030765 -0.015701 0.037906 11 -0.013518 -0.001182 0.009337 0.004706 -0.001264 0.006440 12 -0.089306 -0.001461 -0.018502 -0.011595 0.155824 -0.005012 13 -0.105819 0.001061 0.029895 0.037857 0.011492 -0.060755 14 -0.006240 -0.000169 -0.001637 -0.001207 0.013850 0.000439 15 0.011565 0.005840 0.031264 0.038999 0.025700 -0.053559 16 0.062705 0.004685 0.019257 0.009659 -0.027785 0.000509 17 0.001445 0.000467 0.003133 0.004988 0.003994 -0.007384 18 -0.039608 -0.007271 -0.020500 -0.014177 0.009245 0.000141 19 -0.002447 0.000448 0.021393 0.018352 0.049916 0.015986 20 -0.005140 -0.000868 -0.003256 -0.002338 -0.000283 -0.000371 21 -0.039409 -0.001171 -0.006055 -0.014654 0.044616 0.037618 22 0.023638 0.001230 0.016273 0.021279 0.045424 -0.044778 23 -0.004309 -0.000062 -0.000784 -0.001871 0.004382 0.004393 24 0.030030 -0.000500 -0.024403 -0.019138 -0.112457 -0.008200 25 0.035451 -0.002512 -0.003019 -0.006029 -0.034762 0.003006 26 0.003115 -0.000053 -0.002416 -0.001965 -0.011131 -0.000641 27 -0.030976 -0.009085 0.030992 0.039238 -0.026963 -0.049275 28 0.061144 0.004701 -0.021626 -0.012477 -0.025421 0.003798 29 -0.003994 -0.000803 0.003173 0.005227 -0.003827 -0.007029 30 0.053915 0.008917 -0.023062 -0.015972 -0.004342 -0.004678 31 -0.019318 -0.002271 -0.020183 -0.019343 0.049377 -0.015406 32 0.006653 0.000993 -0.003392 -0.002407 0.000364 -0.000840 33 0.048763 0.002402 -0.006055 -0.014307 -0.040780 0.040933 34 0.014729 0.000224 -0.014011 -0.020868 0.048310 0.041415 35 0.005172 0.000158 -0.000606 -0.001603 -0.004590 0.004442 36 -0.036806 -0.001832 -0.025361 -0.023600 0.106109 -0.005382 37 0.023506 -0.004534 0.007999 0.010739 -0.045777 -0.001041 38 -0.003683 -0.000123 -0.002662 -0.002524 0.011056 -0.000335 39 -0.000834 -0.003991 -0.091382 0.046829 0.001547 -0.241225 40 -0.080617 -0.020427 0.003681 -0.003077 0.007329 0.012892 41 -0.004699 0.001503 0.072393 -0.021426 -0.000450 0.159075 42 0.000501 -0.060615 0.008981 0.017986 0.000451 0.102883 43 -0.011544 -0.068910 0.020897 -0.030179 0.003168 -0.069204 44 -0.000885 0.041602 -0.006768 -0.017851 -0.000468 -0.074078 45 -0.015979 0.011167 0.019859 -0.009788 0.001594 0.084730 46 0.018523 0.072371 0.018775 -0.032347 -0.002937 0.041246 47 0.012984 -0.007000 -0.013873 0.005738 -0.001182 -0.058475 48 -0.000386 0.013283 0.029257 -0.072221 -0.002043 -0.229476 49 -0.009037 0.292718 -0.001558 0.002977 -0.004266 -0.006622 50 -0.000502 0.004291 -0.020935 0.052768 0.001255 0.165066 51 0.016412 -0.001363 0.018122 -0.005613 -0.002204 0.086052 52 0.015274 0.070722 -0.020935 0.033064 -0.000736 -0.063953 53 -0.011554 0.004092 -0.014802 0.005855 0.001543 -0.064738 54 -0.003937 0.056099 0.005406 0.021061 0.001040 0.097629 55 -0.011672 -0.072194 -0.021966 0.027991 0.004415 0.062675 56 0.003475 -0.043968 -0.007062 -0.016591 -0.000454 -0.064463 57 -0.046888 0.046212 0.168344 -0.103554 0.005330 0.100167 58 0.128770 -0.389232 -0.377681 0.323835 0.001566 -0.052629 59 0.058526 -0.064641 -0.133144 0.113746 0.003879 -0.088840 60 0.016056 -0.148909 -0.126670 0.191113 0.003661 0.174714 61 0.089344 -0.217136 -0.261970 0.345908 0.000474 0.181690 62 -0.013232 0.110123 0.078393 -0.120592 -0.003302 -0.105919 63 -0.009037 0.128312 -0.093003 0.144460 0.004044 0.125867 64 0.089101 -0.219286 0.272077 -0.355588 -0.017804 -0.143427 65 0.013162 -0.096182 0.080308 -0.123136 -0.003327 -0.099000 66 0.040765 -0.099002 0.214563 -0.143302 -0.010880 0.121601 67 0.084437 -0.403550 0.362545 -0.310368 -0.012366 0.105621 68 -0.040419 0.070245 -0.132165 0.110710 0.001827 -0.098572 69 0.404352 0.002117 -0.222254 -0.198641 0.115315 0.053018 70 -0.108535 0.001627 0.079023 0.084855 -0.088026 -0.041091 71 0.058114 -0.010030 -0.021345 -0.032972 0.017643 0.014417 72 0.099369 0.016515 -0.067873 -0.056919 0.032510 0.005531 73 -0.282690 -0.048944 0.263418 0.245266 -0.221378 -0.100091 74 0.011146 0.003066 -0.005844 -0.003759 0.000556 0.001969 75 0.052478 0.001340 0.123844 0.145051 -0.360653 -0.147238 76 0.013469 -0.001343 0.092267 0.109201 -0.204528 -0.110792 77 0.005807 -0.000027 0.013515 0.015347 -0.038076 -0.015077 78 -0.202389 0.012042 0.165410 0.168516 -0.407318 -0.122906 79 0.083703 -0.010393 -0.065742 -0.062731 0.153443 0.042793 80 -0.025410 0.001466 0.016878 0.017874 -0.040493 -0.015801 81 0.350594 0.009039 0.182107 0.158316 0.432908 -0.110858 82 0.118059 -0.000276 0.051461 0.039944 0.110626 -0.022376 83 0.038693 0.000747 0.017748 0.016031 0.039898 -0.013889 84 -0.090534 -0.017929 -0.094046 -0.080609 -0.061847 0.022453 85 -0.174654 -0.037553 -0.247021 -0.226559 -0.232152 0.107952 86 -0.007816 -0.002493 -0.006532 -0.004859 -0.001797 0.002922 87 -0.018547 0.003582 0.112467 0.117716 0.344317 -0.127874 88 -0.000059 -0.004054 -0.104972 -0.114411 -0.251681 0.123325 89 -0.001967 0.000563 0.013494 0.013600 0.039050 -0.014145 90 -0.569865 -0.028215 -0.252441 -0.210827 -0.140921 0.067093 91 -0.097225 -0.003749 -0.059240 -0.061895 -0.079832 0.037719 92 -0.083860 0.004020 -0.026911 -0.032618 -0.020354 0.013657 93 0.000443 -0.003617 -0.010567 0.024775 0.000438 0.073957 94 0.000422 -0.095722 0.001260 -0.001409 0.000127 0.047757 95 0.000638 -0.001284 0.007466 -0.018153 -0.000571 -0.043515 96 0.004106 -0.113813 -0.003831 0.012588 0.003964 0.004076 97 0.012672 -0.369092 0.021175 -0.046314 0.006682 -0.155271 98 -0.004838 0.031265 -0.014076 0.038617 0.001859 0.112814 99 -0.004717 0.016815 0.024800 -0.059365 0.000121 -0.288755 100 0.012059 -0.354829 -0.023403 0.047552 0.009572 -0.090355 101 0.002831 -0.085899 0.007476 -0.023206 0.003021 -0.211271 102 -0.001644 0.027043 0.030417 -0.079884 -0.003016 -0.282174 103 0.012232 -0.298890 -0.006107 0.012184 0.009296 -0.156467 104 -0.001872 0.046979 -0.029140 0.078008 -0.000919 0.385361 72 73 74 75 76 77 0 0.008850 0.124759 0.124921 0.079680 0.003160 0.007906 1 -0.004016 -0.066590 -0.062686 -0.202543 -0.008441 -0.019662 2 0.001392 0.015626 0.010282 0.004021 0.000281 0.000322 3 0.000416 0.008012 0.035550 0.070621 0.003052 0.007325 4 0.012692 0.172561 0.096576 0.119811 0.005277 0.008618 5 0.000114 0.000573 0.004627 0.008504 0.000402 0.000870 6 0.004631 -0.045450 -0.103424 0.013373 0.000063 0.003052 7 -0.012878 -0.224540 0.134117 0.254927 0.012687 0.031709 8 -0.001704 -0.000841 -0.000929 0.000723 0.000414 -0.000801 9 0.002712 -0.022812 0.219541 -0.102829 -0.005051 -0.009866 10 0.008446 -0.012799 0.084300 -0.194493 -0.009241 -0.017391 11 0.000691 -0.005383 0.022806 -0.004872 -0.000133 -0.000496 12 -0.000339 0.021443 0.006134 -0.055565 -0.002765 -0.006605 13 -0.005612 0.072110 -0.236944 0.125309 0.004911 0.009956 14 0.000092 0.002299 0.003085 -0.008019 -0.000349 -0.000917 15 -0.003472 0.023266 -0.186967 -0.076079 -0.002180 -0.011425 16 0.001190 0.003441 -0.056317 0.002643 0.000632 -0.000153 17 -0.000591 0.002248 -0.021267 -0.007660 -0.000213 -0.001197 18 -0.003051 -0.033009 0.040762 0.015279 0.000385 0.002279 19 0.004032 0.118244 0.143162 0.160670 0.006685 0.014345 20 -0.000483 -0.006365 0.002085 -0.000777 -0.000061 0.000037 21 0.004179 0.014302 0.143036 0.062509 0.001487 0.009274 22 -0.008088 -0.095400 -0.132236 -0.137027 -0.005216 -0.013985 23 0.000524 0.002397 0.015909 0.007753 0.000189 0.001102 24 0.000735 0.004104 -0.157298 -0.059866 -0.001276 -0.008983 25 -0.001331 -0.038115 -0.012480 -0.006821 -0.000504 0.000630 26 0.000120 0.000692 -0.015119 -0.005489 -0.000098 -0.000852 27 -0.012165 -0.112826 -0.105230 0.077041 0.005633 0.009625 28 0.002934 0.045588 0.047692 -0.003518 -0.000990 -0.001043 29 -0.001544 -0.012955 -0.012873 0.007945 0.000621 0.000994 30 0.002207 0.047203 -0.027334 0.004113 -0.000411 -0.000484 31 -0.004425 0.003165 -0.211278 0.156625 0.007349 0.014903 32 0.000244 0.005816 -0.005457 0.001416 0.000015 0.000023 33 0.008835 0.064086 0.136152 -0.080144 -0.005561 -0.008624 34 0.005876 -0.007633 0.171949 -0.130054 -0.006552 -0.011994 35 0.000949 0.006696 0.014441 -0.008594 -0.000592 -0.000915 36 -0.005745 -0.089443 -0.101595 0.058436 0.004706 0.007509 37 -0.000697 -0.010310 0.056603 -0.011058 -0.000244 -0.001039 38 -0.000548 -0.008829 -0.009907 0.005437 0.000467 0.000704 39 -0.030872 0.029613 0.074677 -0.007089 -0.026451 0.017748 40 0.001825 0.132337 -0.079932 -0.102450 -0.003676 -0.017247 41 0.020686 -0.010466 -0.038356 0.000899 0.017681 -0.012769 42 -0.000865 -0.029919 -0.006005 0.032528 0.016188 -0.014052 43 -0.014083 0.073476 -0.005829 -0.067732 -0.062427 0.040612 44 0.000449 0.018062 0.004295 -0.021014 -0.013676 0.012321 45 0.022209 0.022711 -0.057624 -0.035293 0.007123 -0.006318 46 0.019697 -0.037516 -0.031284 0.015835 0.046790 -0.029236 47 -0.014097 -0.018441 0.039672 0.027484 -0.002942 0.000033 48 -0.028926 0.017289 0.067699 -0.004037 -0.011204 0.025137 49 0.049640 -0.059325 0.026593 0.052928 0.007900 0.020535 50 0.016575 -0.012926 -0.047169 -0.006300 0.025149 0.003538 51 0.000005 -0.045489 -0.011477 0.038516 0.000208 -0.002062 52 0.008820 -0.002259 0.056647 -0.008528 -0.040816 0.051043 53 0.001799 0.032553 0.009941 -0.026974 -0.005826 0.001602 54 0.028017 0.023808 -0.040954 -0.034805 0.022137 -0.017291 55 0.004265 0.047609 -0.059031 -0.041014 0.052127 -0.060592 56 -0.019487 -0.009977 0.020577 0.018020 -0.014237 0.009384 57 0.021460 0.069041 -0.063951 -0.068800 -0.039052 0.028830 58 -0.079260 -0.135804 0.135885 0.180102 0.076739 -0.066774 59 -0.024189 -0.031231 0.054816 0.053042 0.032787 -0.021366 60 -0.013333 -0.039237 0.027866 0.046030 -0.028656 0.010090 61 -0.053364 -0.168786 0.147557 0.190570 -0.012311 -0.007632 62 0.009502 0.020469 -0.017923 -0.027485 0.016212 -0.006797 63 0.041591 0.022100 -0.013079 -0.037898 -0.012489 0.031624 64 -0.099523 -0.197217 0.069928 0.208536 0.002851 -0.031142 65 -0.034130 -0.026184 0.014713 0.040235 0.020744 -0.027821 66 -0.011206 -0.091122 0.021910 0.067458 -0.039773 0.050650 67 -0.073107 -0.138461 0.028443 0.146043 -0.069235 0.058245 68 0.001985 0.039714 0.012990 -0.039345 0.031044 -0.029307 69 0.016037 0.332252 -0.108616 0.219645 0.002456 0.017003 70 -0.008806 -0.137734 0.047989 -0.059123 0.000685 -0.003842 71 0.001245 0.039832 -0.015817 0.036409 0.000170 0.003111 72 0.004533 0.091976 -0.115876 0.060909 0.001484 0.004189 73 -0.020336 -0.244295 0.302806 -0.165489 -0.003538 -0.011751 74 0.000880 0.011464 0.001156 0.002217 0.000071 -0.000104 75 -0.016237 0.029966 -0.286883 0.202761 0.010350 0.017843 76 -0.014812 -0.049135 -0.159734 0.089151 0.006160 0.008757 77 -0.001700 0.003516 -0.029872 0.020898 0.001042 0.001824 78 -0.001317 0.260117 -0.216447 0.114125 0.002121 0.004488 79 -0.002764 -0.149456 0.102292 -0.032310 0.000928 0.000156 80 -0.000532 0.025564 -0.032867 0.017401 0.000444 0.001112 81 -0.028867 -0.300700 0.095665 -0.111081 -0.006213 -0.003227 82 -0.009045 -0.122470 0.057429 -0.020706 -0.001928 0.002413 83 -0.003364 -0.033256 0.000681 -0.016339 -0.000915 -0.000885 84 -0.004647 -0.159726 0.005647 -0.081656 -0.004201 -0.003646 85 0.000755 -0.316757 0.014213 -0.172917 -0.008949 -0.005728 86 -0.000272 -0.008076 0.011478 -0.002417 -0.000123 -0.000037 87 -0.022316 -0.156011 -0.157431 -0.182081 -0.007030 -0.019103 88 0.018277 0.060355 0.178209 0.099603 0.002756 0.014349 89 -0.002393 -0.016905 -0.017418 -0.019309 -0.000771 -0.002018 90 -0.004076 -0.311238 0.255243 -0.233389 -0.015625 -0.009348 91 0.001600 -0.093079 0.072371 -0.040509 -0.003364 0.001063 92 0.001446 -0.037958 0.028905 -0.037348 -0.002511 -0.001694 93 -0.019047 0.000418 -0.020414 -0.017122 -0.010589 0.042628 94 -0.158118 0.035219 -0.007320 -0.007271 -0.015082 -0.048171 95 -0.018377 0.006418 0.013498 -0.014383 0.047551 0.013224 96 0.279155 -0.036969 -0.057397 -0.005097 -0.213425 0.149956 97 0.383036 -0.009480 -0.057984 -0.141376 -0.093697 0.412630 98 0.128957 -0.052807 -0.052980 0.260317 -0.599228 -0.376525 99 0.143564 -0.020079 0.116187 0.273392 -0.076269 -0.651321 100 0.438760 -0.011061 -0.000726 -0.135385 0.410150 0.168983 101 0.272491 -0.020378 0.059798 0.036651 0.179554 -0.137293 102 -0.145925 0.046702 0.137888 -0.017268 0.442384 -0.185361 103 0.589001 -0.065166 -0.012857 0.136945 -0.202032 -0.204162 104 -0.192684 0.000474 -0.138505 -0.064189 -0.329645 0.285526 78 79 80 81 82 83 0 0.006987 -0.004905 0.164178 0.134501 -0.000442 -0.022218 1 -0.059046 -0.086442 0.046818 0.004454 0.119266 -0.064438 2 0.001957 -0.001287 0.018446 0.014012 -0.000764 -0.006571 3 -0.045176 -0.044178 -0.036786 -0.069720 0.208448 -0.039159 4 0.030773 0.087094 -0.031832 -0.119061 -0.023628 0.010257 5 -0.004501 -0.004662 -0.004211 -0.006641 0.019104 -0.002550 6 0.011642 -0.034971 -0.004632 -0.096314 -0.002414 0.010487 7 -0.000868 -0.000810 -0.122814 0.003565 -0.078478 0.180185 8 -0.009608 0.004883 -0.000097 -0.002396 -0.000076 0.000079 9 0.009955 0.003138 -0.162773 0.125053 0.008803 0.015646 10 0.057313 0.088904 0.066828 -0.018074 0.115711 -0.065793 11 0.001889 -0.001302 -0.018934 0.013228 0.000739 0.006556 12 -0.051104 -0.055437 0.035582 -0.058661 -0.206719 0.039601 13 -0.023903 -0.081844 -0.042989 0.126982 -0.000190 0.004690 14 -0.004855 -0.005016 0.004504 -0.006576 -0.018879 0.002558 15 0.061980 0.105820 -0.092502 -0.022084 -0.135020 0.044290 16 0.049195 0.042069 0.024910 0.084716 -0.121780 0.042173 17 0.006507 0.012619 -0.011815 -0.004416 -0.013618 0.005092 18 -0.049594 -0.052356 -0.055844 -0.084747 0.110339 -0.027947 19 -0.028979 0.031719 -0.036337 -0.143693 0.163982 -0.051031 20 -0.005307 -0.006507 -0.006146 -0.007498 0.009769 -0.002307 21 -0.000133 -0.019584 0.177860 0.119022 -0.036761 0.001066 22 -0.025795 -0.052377 -0.089265 -0.027819 -0.019663 0.014411 23 0.000422 -0.001379 0.019505 0.012673 -0.003793 -0.000014 24 0.077726 0.105101 -0.120891 -0.029204 -0.077405 0.018036 25 0.026174 0.012599 0.047397 0.081605 -0.045989 0.005037 26 0.007685 0.010583 -0.012290 -0.003382 -0.007400 0.001890 27 0.058302 0.101229 0.094920 -0.025471 0.119348 -0.039580 28 -0.056676 -0.054748 0.018408 -0.082371 -0.131978 0.046385 29 0.006549 0.012541 0.011989 -0.004040 0.013047 -0.004977 30 -0.046341 -0.056389 0.054231 -0.066956 -0.088973 0.022473 31 0.038411 -0.023080 -0.050061 0.154325 0.171818 -0.052970 32 -0.005272 -0.006740 0.006454 -0.007012 -0.009126 0.002245 33 0.001887 -0.012065 -0.190496 0.113460 0.033769 -0.001160 34 0.023538 0.054491 -0.068377 0.009677 -0.024085 0.013212 35 0.000411 -0.001088 -0.020468 0.012095 0.003746 -0.000139 36 0.075732 0.102726 0.125737 -0.031396 0.068880 -0.016037 37 -0.035319 -0.024861 0.037459 -0.077499 -0.052323 0.007412 38 0.007776 0.010593 0.012637 -0.003101 0.006966 -0.001739 39 -0.049235 0.052894 -0.000132 0.029531 -0.005605 -0.019109 40 0.001302 -0.001162 0.023682 -0.001599 -0.058777 -0.259363 41 0.035115 -0.027562 0.000847 -0.010961 0.001329 0.002837 42 0.022282 -0.015662 -0.017206 -0.005041 -0.036960 -0.071667 43 0.142717 -0.086632 0.029661 -0.039831 0.063167 0.126089 44 -0.009306 0.005818 0.011101 -0.000210 0.029645 0.063715 45 -0.029451 0.005262 0.020502 -0.005992 0.043432 0.083119 46 -0.167515 0.093397 0.006418 0.032702 0.029750 0.075097 47 0.014265 -0.000598 -0.014481 0.005368 -0.030219 -0.056680 48 -0.026755 0.038621 -0.003478 0.029379 -0.005018 -0.006755 49 0.000193 -0.002080 -0.040068 -0.002811 -0.090773 -0.187940 50 0.019672 -0.027677 -0.000222 -0.021077 -0.001660 -0.005141 51 -0.008462 -0.007032 -0.019306 -0.010939 -0.040947 -0.079607 52 0.165717 -0.090466 0.008128 -0.029933 0.034149 0.085491 53 0.012284 0.001300 0.014653 0.006635 0.031690 0.061711 54 0.005226 -0.004730 0.021955 0.000537 0.046485 0.091858 55 -0.141271 0.086718 0.028626 0.040742 0.060941 0.122599 56 -0.009234 0.005381 -0.011955 -0.000824 -0.031214 -0.067638 57 0.140228 -0.089131 0.026961 -0.043828 0.056859 0.115046 58 -0.120404 0.101007 -0.083117 0.057728 -0.203944 -0.421989 59 -0.102611 0.083496 -0.022265 0.038256 -0.057837 -0.121471 60 0.184006 -0.112670 -0.027468 -0.043703 -0.061864 -0.124678 61 0.226005 -0.119877 -0.093972 -0.032059 -0.185222 -0.340586 62 -0.134042 0.081429 0.016676 0.031898 0.035178 0.065792 63 0.153503 -0.095412 0.016795 -0.037921 0.038739 0.080695 64 -0.224573 0.116420 -0.098472 0.028145 -0.194296 -0.362625 65 -0.125932 0.076121 -0.018637 0.029501 -0.038073 -0.070911 66 0.151031 -0.102234 -0.038164 -0.050669 -0.082662 -0.166775 67 0.104488 -0.096117 -0.082707 -0.057235 -0.201454 -0.419482 68 -0.100675 0.083156 0.021339 0.039869 0.056113 0.120458 69 -0.190791 -0.344827 -0.152638 0.029042 -0.262930 0.104184 70 0.040504 0.128943 0.138600 -0.125890 0.012468 -0.007756 71 -0.023752 -0.048728 -0.024031 0.005819 -0.036676 0.011349 72 -0.040496 -0.091454 -0.003187 0.014888 -0.034362 0.006404 73 -0.058050 0.127164 0.381329 -0.452682 -0.289404 0.080050 74 -0.007649 -0.010982 -0.000274 -0.002289 -0.009178 0.003207 75 -0.148739 -0.165336 0.261937 -0.230441 -0.137430 0.021682 76 -0.093846 -0.055347 0.317513 -0.288498 -0.170168 0.033918 77 -0.015828 -0.018115 0.027437 -0.024485 -0.015023 0.001804 78 -0.222378 -0.320995 -0.067071 -0.003692 -0.193817 0.032398 79 0.074745 0.137081 0.128405 -0.109436 0.032927 -0.007823 80 -0.021271 -0.032054 -0.005742 0.003383 -0.016959 0.002939 81 -0.228771 -0.331728 0.079833 0.010160 0.205906 -0.034560 82 -0.049860 -0.101159 0.115593 0.112901 0.012795 -0.005625 83 -0.021053 -0.031367 0.005509 0.003165 0.017617 -0.003023 84 -0.035549 -0.105691 0.041935 0.064893 0.003120 0.002929 85 0.056911 -0.122115 0.358181 0.456156 -0.297466 0.079834 86 -0.007763 -0.011802 0.001312 -0.000812 0.008817 -0.003269 87 -0.137935 -0.153575 -0.216833 -0.205832 0.123117 -0.015696 88 0.108513 0.067296 0.331598 0.323927 -0.190057 0.033693 89 -0.015562 -0.017411 -0.025352 -0.024481 0.015081 -0.001461 90 -0.203350 -0.366423 0.168474 0.049032 0.278367 -0.108235 91 -0.022349 -0.094798 0.117220 0.126327 -0.015294 0.003087 92 -0.025925 -0.050353 0.024609 0.007083 0.038986 -0.013340 93 -0.004160 -0.000859 0.000151 -0.003088 0.001075 0.002100 94 0.008585 -0.004047 0.014782 -0.000398 0.028563 0.057736 95 0.001961 0.001149 -0.000283 0.002367 0.000077 0.000436 96 -0.148850 0.090287 -0.006055 0.029427 -0.007713 -0.017141 97 -0.245483 0.157183 -0.005330 0.059314 0.004219 0.009265 98 -0.095259 0.057927 0.012522 0.016631 0.013568 0.022825 99 0.220787 -0.126603 0.017086 -0.037916 0.017299 0.026723 100 0.144661 -0.102242 -0.001394 -0.042172 0.004561 0.003825 101 0.130224 -0.079501 -0.000803 -0.026107 -0.004370 -0.014312 102 0.253378 -0.146279 0.004800 -0.042346 0.005914 0.012243 103 0.004557 -0.005694 0.009241 -0.005040 0.015945 0.020546 104 -0.248088 0.143987 -0.003166 0.042679 0.000350 0.007012 84 85 86 87 88 89 0 -0.047720 0.242739 -0.203781 0.095981 -0.096919 0.067080 1 0.033586 -0.125525 0.141827 0.034058 -0.027736 0.018958 2 -0.007378 0.026738 -0.021811 0.010899 -0.012955 0.003452 3 0.005197 0.027699 0.037533 -0.172969 0.268219 -0.121990 4 -0.054445 0.141871 -0.171176 -0.226836 0.132295 -0.062795 5 0.000014 0.003204 0.003240 -0.016943 0.026060 -0.011333 6 -0.015200 -0.000713 0.102381 0.019019 -0.001614 0.001343 7 0.003852 -0.018036 -0.005727 -0.001769 -0.032019 0.019013 8 0.010806 -0.000042 0.000528 0.001918 -0.000034 0.000152 9 -0.049907 -0.259740 -0.215656 0.088698 0.089212 -0.064120 10 -0.029117 -0.098535 -0.118033 -0.048390 -0.037326 0.025916 11 -0.006992 -0.027729 -0.022208 0.010625 0.012552 -0.003372 12 0.009853 -0.007309 0.060730 -0.156500 -0.246995 0.113337 13 0.054006 0.139871 0.163178 0.253800 0.153454 -0.073802 14 -0.000062 -0.002318 0.004103 -0.017431 -0.025176 0.011055 15 0.058021 -0.194976 0.161668 -0.180410 0.147320 -0.083522 16 -0.008881 0.050785 -0.052185 -0.100069 0.080310 -0.036972 17 0.007556 -0.025040 0.020824 -0.019964 0.016642 -0.009219 18 -0.027959 0.063215 -0.061100 0.104428 -0.079384 0.039781 19 0.048123 -0.162813 0.159179 0.173816 -0.148190 0.063046 20 -0.003830 0.009558 -0.009265 0.009435 -0.007034 0.003659 21 0.062911 -0.141707 0.168197 -0.092994 0.063620 -0.034306 22 -0.070255 0.191977 -0.196481 -0.063918 0.057951 -0.019280 23 0.007262 -0.016672 0.019424 -0.009587 0.006318 -0.003534 24 -0.033415 0.034938 -0.101651 0.252295 -0.225412 0.105428 25 0.033189 -0.099743 0.090513 0.141849 -0.111085 0.048131 26 -0.003402 0.003562 -0.010325 0.025506 -0.022848 0.010856 27 0.056642 0.204787 0.163527 -0.167861 -0.131004 0.077542 28 0.003833 0.027115 0.034301 0.123574 0.092535 -0.045084 29 0.007346 0.025969 0.020781 -0.019613 -0.015655 0.008975 30 -0.031995 -0.083680 -0.077041 0.084887 0.059538 -0.032006 31 -0.046247 -0.153048 -0.150067 -0.194403 -0.151535 0.065986 32 -0.003892 -0.010455 -0.009666 0.009057 0.006380 -0.003465 33 0.069146 0.166514 0.186983 -0.083638 -0.053546 0.031526 34 0.062849 0.175766 0.174231 0.080573 0.063220 -0.022448 35 0.007423 0.017875 0.019996 -0.009376 -0.005887 0.003472 36 -0.035260 -0.052940 -0.112529 0.241598 0.203865 -0.097843 37 -0.029785 -0.091795 -0.075984 -0.175831 -0.129830 0.058066 38 -0.003399 -0.004704 -0.010899 0.025878 0.021777 -0.010587 39 0.251007 0.000618 -0.113364 0.000925 -0.003721 -0.009764 40 -0.022964 0.014086 0.008552 0.000001 -0.038310 -0.161151 41 -0.170107 0.000078 0.063820 -0.000745 0.000823 0.000047 42 -0.152990 0.000768 0.055433 -0.000306 -0.007291 -0.030369 43 0.131353 -0.011244 -0.034150 0.000431 0.125049 0.271083 44 0.113789 -0.002137 -0.039154 0.000074 0.013394 0.038552 45 0.178035 0.003524 -0.055695 0.000033 -0.051927 -0.091782 46 0.069777 0.011776 -0.027585 -0.000743 -0.154779 -0.292327 47 -0.125579 -0.001781 0.039559 0.000410 0.030176 0.052807 48 -0.305563 -0.000857 0.091588 -0.000290 0.011605 0.018980 49 0.012346 -0.009644 -0.004367 0.001052 0.126005 0.224218 50 0.219413 -0.000012 -0.065855 0.000219 -0.001152 -0.000842 51 0.164553 -0.002069 -0.051327 0.000637 0.030730 0.054046 52 -0.092068 0.012333 0.035549 -0.001803 -0.159675 -0.302234 53 -0.124412 0.001799 0.039534 -0.000076 -0.028575 -0.051294 54 -0.159169 -0.002001 0.056704 -0.000034 0.023404 0.062124 55 -0.098529 -0.011305 0.023171 0.001416 0.126373 0.270252 56 0.109246 0.002039 -0.038020 -0.000072 -0.014615 -0.039176 57 0.002865 -0.009951 0.015473 -0.003901 0.072711 0.152999 58 -0.307764 0.013948 0.084602 0.002705 -0.067916 -0.189607 59 -0.019102 0.006868 -0.008476 -0.001644 -0.058757 -0.125724 60 0.022910 -0.008499 -0.000130 0.001045 0.106896 0.195356 61 -0.268750 -0.011314 0.091138 0.001020 0.146475 0.246923 62 -0.021896 0.006419 0.000780 -0.000040 -0.073980 -0.135977 63 0.052707 0.007301 -0.009676 -0.000523 -0.090875 -0.167920 64 0.250943 -0.012510 -0.088126 0.001442 0.155397 0.266273 65 -0.020701 -0.007053 -0.000091 0.001162 0.079818 0.146271 66 0.025402 0.011157 0.008382 -0.004539 -0.081097 -0.177625 67 0.282262 0.011537 -0.081352 -0.002363 -0.062100 -0.174746 68 -0.010388 -0.006330 -0.010208 -0.000613 0.059280 0.127047 69 -0.066185 -0.190433 -0.131260 0.206242 0.150013 -0.086324 70 0.056565 0.209305 0.169313 -0.022295 -0.017085 0.021867 71 -0.007994 -0.027710 -0.020655 0.027597 0.019159 -0.011530 72 -0.051982 -0.152873 -0.138231 0.027743 0.015490 -0.014828 73 0.040450 0.185244 0.143684 0.239246 0.171362 -0.070702 74 -0.005526 -0.016694 -0.014782 0.008252 0.005980 -0.002361 75 -0.104884 -0.274311 -0.258582 -0.108527 -0.074035 0.024118 76 -0.077630 -0.173632 -0.184298 0.082820 0.065529 -0.037236 77 -0.011312 -0.028732 -0.026916 -0.011650 -0.008322 0.002244 78 -0.005513 -0.075965 0.031440 -0.318544 -0.315935 0.139180 79 -0.048129 -0.101968 -0.147198 0.020690 0.054638 -0.026461 80 0.000960 -0.005222 0.005753 -0.025698 -0.028836 0.012122 81 0.001487 0.072217 0.041505 -0.308128 0.331508 -0.144072 82 0.049100 -0.108567 0.143921 0.012273 0.019794 -0.010902 83 0.001122 0.005544 0.005165 -0.024600 0.029249 -0.012111 84 -0.056226 0.169200 -0.154504 0.006117 0.001995 0.007182 85 -0.031301 0.167977 -0.126528 -0.228201 0.176702 -0.072693 86 -0.005738 0.016857 -0.015228 0.007710 -0.005642 0.002340 87 -0.095987 0.252201 -0.240464 -0.107506 0.082729 -0.028873 88 0.090582 -0.198538 0.215254 -0.073067 0.060202 -0.034666 89 -0.010996 0.027932 -0.026637 -0.010633 0.008561 -0.002377 90 -0.076709 0.211008 -0.156900 0.212289 -0.162466 0.091779 91 -0.049565 0.187001 -0.157831 0.006359 -0.003306 0.013222 92 -0.009123 0.028214 -0.022054 0.028794 -0.021304 0.011760 93 0.026815 -0.000039 -0.007765 -0.000070 -0.000953 -0.001450 94 0.000985 0.001847 -0.000040 -0.000205 -0.022810 -0.038330 95 -0.018861 -0.000107 0.005364 -0.000082 0.000410 0.000591 96 -0.094342 -0.000523 0.025260 0.000049 0.005949 0.009746 97 -0.231422 -0.000927 0.063148 0.000192 0.000921 0.001417 98 -0.041404 0.002694 0.011153 -0.000375 -0.018148 -0.031627 99 0.080737 0.003775 -0.019808 -0.000270 -0.024481 -0.043337 100 0.195799 -0.000012 -0.054449 0.000546 -0.007724 -0.012091 101 0.078698 0.000633 -0.020848 0.000128 -0.002133 -0.004511 102 0.091652 0.000342 -0.023368 0.000135 -0.003479 -0.005478 103 0.029721 0.002366 -0.008183 -0.000869 -0.024381 -0.042695 104 -0.094628 -0.001319 0.024245 0.000032 0.007917 0.014969 90 91 92 93 94 95 0 -0.000028 -0.000008 0.000001 -0.000031 -0.000110 0.000357 1 -0.000020 -0.000006 -0.000006 -0.000035 0.000060 -0.000263 2 0.000022 0.000007 0.000007 -0.000011 -0.000028 0.000051 3 0.000001 0.000013 -0.000003 0.000027 0.000071 -0.001498 4 0.000038 0.000001 -0.000003 0.000057 0.000077 -0.001082 5 -0.000003 0.000001 -0.000001 -0.000004 0.000020 -0.000159 6 -0.000003 0.000030 -0.000018 -0.000003 -0.000006 0.000041 7 0.000097 0.000053 0.000022 0.000063 -0.000068 -0.000023 8 -0.000006 0.000024 0.000011 -0.000003 0.000012 -0.000009 9 0.000027 -0.000004 0.000006 -0.000084 -0.000036 0.000437 10 -0.000017 -0.000010 -0.000004 -0.000042 0.000030 0.000227 11 -0.000020 -0.000008 -0.000005 -0.000029 -0.000014 0.000062 12 0.000001 -0.000008 0.000003 0.000016 0.000048 -0.001537 13 0.000039 0.000005 0.000002 -0.000038 -0.000084 0.001415 14 0.000004 -0.000001 -0.000002 0.000012 -0.000002 -0.000177 15 0.000038 -0.000003 -0.000013 -0.000005 0.001069 -0.002452 16 -0.000001 0.000000 0.000062 0.000129 -0.003743 0.006707 17 0.000004 -0.000000 0.000003 0.000004 0.000183 -0.000533 18 -0.000011 -0.000020 -0.000006 0.000209 -0.003423 0.019509 19 0.000014 0.000005 -0.000002 -0.000031 0.000961 -0.004580 20 -0.000004 -0.000001 0.000004 0.000028 -0.000426 0.002429 21 -0.000052 0.000007 -0.000006 -0.000255 0.001990 -0.020755 22 -0.000036 -0.000010 -0.000007 -0.000224 0.001949 -0.021605 23 -0.000007 0.000004 0.000002 -0.000029 0.000212 -0.002101 24 0.000030 -0.000005 0.000001 0.000063 0.000517 -0.008652 25 -0.000018 -0.000008 0.000004 -0.000156 -0.002397 0.038252 26 0.000002 0.000001 0.000001 0.000006 0.000038 -0.000700 27 -0.000038 0.000003 -0.000025 0.001077 0.000120 -0.003934 28 0.000004 0.000005 -0.000065 0.002739 0.000221 -0.007836 29 -0.000004 -0.000001 -0.000004 0.000127 0.000018 -0.000682 30 0.000014 0.000009 0.000017 -0.001955 -0.000259 0.026031 31 0.000015 0.000008 0.000004 -0.000363 -0.000057 0.003176 32 0.000004 -0.000001 -0.000002 -0.000248 -0.000034 0.003235 33 0.000046 0.000001 0.000005 0.000785 0.000140 -0.022153 34 -0.000038 -0.000005 -0.000004 -0.000936 -0.000216 0.028753 35 0.000007 -0.000001 -0.000005 0.000092 0.000009 -0.002505 36 -0.000031 0.000002 -0.000002 0.000299 0.000305 -0.015243 37 -0.000015 -0.000014 -0.000004 0.000930 0.000835 -0.044011 38 -0.000002 0.000001 -0.000003 0.000012 0.000018 -0.000960 39 -0.000066 -0.000012 -0.000136 0.000018 0.000051 -0.000002 40 -0.000306 -0.000078 -0.000034 0.000472 -0.000486 -0.000010 41 0.000047 -0.000013 0.000097 0.000021 -0.000027 0.000030 42 0.000056 -0.000074 0.000480 0.002233 -0.017612 -0.000211 43 0.000280 0.000110 -0.000015 0.001015 -0.007491 0.000059 44 -0.000000 0.000000 -0.000426 -0.001671 0.013089 0.000186 45 0.000027 -0.000631 -0.003131 -0.003023 0.056377 0.002784 46 -0.000835 0.000539 0.002467 0.001385 -0.043022 -0.002183 47 -0.000010 0.000598 0.002057 0.002211 -0.042736 -0.002116 48 -0.000230 0.000276 0.000899 -0.001768 -0.002146 -0.000174 49 -0.001283 0.001304 0.000340 0.002925 -0.002425 -0.000049 50 -0.000076 0.000209 -0.000583 0.001308 0.001463 0.000114 51 -0.000095 0.000707 -0.002937 0.061105 0.003214 0.001732 52 -0.000984 0.000535 -0.002113 0.037103 0.002758 0.001140 53 0.000035 -0.000720 0.002412 -0.043637 -0.002249 -0.001232 54 0.000094 0.000008 0.000589 -0.014874 0.000342 0.000388 55 0.000424 0.000105 0.000079 0.007979 -0.000206 -0.000424 56 0.000029 -0.000063 -0.000397 0.011838 -0.000279 -0.000284 57 0.000105 -0.000571 -0.006518 -0.026266 0.206253 0.002765 58 0.000511 -0.000586 -0.004081 -0.015860 0.125215 0.001474 59 -0.000267 0.000475 0.004915 0.019284 -0.151035 -0.001926 60 -0.003801 0.007014 0.031582 0.030845 -0.642209 -0.031695 61 0.004624 -0.006352 -0.027433 -0.022939 0.500027 0.024747 62 0.002758 -0.004711 -0.023152 -0.023132 0.487257 0.024091 63 0.004592 -0.007735 0.032866 -0.697060 -0.039244 -0.019722 64 0.004303 -0.006064 0.022848 -0.430754 -0.025171 -0.012300 65 -0.003691 0.007127 -0.024623 0.497967 0.027833 0.014117 66 -0.000454 0.000740 -0.006055 0.171167 -0.003910 -0.004192 67 0.000767 -0.000777 0.004601 -0.132440 0.002831 0.003492 68 0.000193 -0.000444 0.004758 -0.136375 0.003230 0.003521 69 0.000147 -0.000022 0.000295 -0.012249 -0.001106 0.040771 70 -0.000029 0.000005 0.000757 -0.031016 -0.002668 0.099883 71 0.000038 -0.000006 0.000042 -0.002271 -0.000222 0.007216 72 0.000008 -0.000116 -0.000220 0.023857 0.003119 -0.307164 73 -0.000051 -0.000010 -0.000032 0.003623 0.000515 -0.045525 74 0.000010 -0.000022 -0.000041 0.002915 0.000387 -0.038048 75 -0.000312 -0.000021 -0.000041 -0.009222 -0.002109 0.271905 76 0.000396 0.000035 0.000049 0.011482 0.002656 -0.338113 77 -0.000032 -0.000002 -0.000012 -0.001032 -0.000255 0.030660 78 0.000073 0.000071 0.000018 -0.004012 -0.003534 0.189167 79 0.000036 0.000169 0.000040 -0.010834 -0.009259 0.504988 80 0.000020 0.000009 -0.000000 -0.000276 -0.000239 0.012219 81 -0.000069 -0.000023 0.000006 -0.000450 -0.007036 0.112074 82 0.000045 0.000089 -0.000032 0.001468 0.027876 -0.439768 83 -0.000021 0.000006 -0.000000 -0.000046 -0.000596 0.009274 84 -0.000040 0.000231 0.000017 -0.002476 0.041184 -0.230219 85 -0.000049 -0.000068 -0.000008 0.000589 -0.010984 0.060821 86 0.000002 0.000036 0.000006 -0.000300 0.005081 -0.028586 87 0.000373 -0.000018 0.000070 0.002642 -0.023711 0.254008 88 0.000385 -0.000018 0.000076 0.002594 -0.023515 0.252297 89 0.000036 0.000004 0.000008 0.000256 -0.002382 0.025680 90 -0.000147 0.000024 0.000194 0.000348 -0.011847 0.024105 91 -0.000005 -0.000046 -0.000681 -0.001485 0.043143 -0.084211 92 -0.000035 0.000022 0.000040 0.000076 -0.002890 0.005611 93 0.020094 0.052249 0.074141 0.002816 0.004097 0.000247 94 0.048821 -0.018984 -0.007504 0.000223 -0.000817 -0.000033 95 0.015160 0.071570 -0.056881 -0.003326 -0.002200 -0.000175 96 0.404009 -0.387386 -0.673140 -0.022885 -0.039404 -0.002264 97 -0.187439 0.188923 0.326025 0.009416 0.021995 0.001192 98 -0.101672 0.117792 0.174201 0.006247 0.009764 0.000570 99 -0.141134 0.198372 -0.183323 -0.010990 -0.007047 -0.000552 100 -0.164002 0.214540 -0.222895 -0.016494 -0.007145 -0.000678 101 0.432130 -0.533718 0.556395 0.034357 0.020697 0.001674 102 -0.500173 -0.436605 -0.028245 0.000895 -0.002611 -0.000097 103 -0.209759 -0.193898 -0.018433 -0.001215 -0.000631 -0.000055 104 -0.510356 -0.439809 -0.052466 -0.000927 -0.004188 -0.000218 96 97 98 99 100 101 0 0.000379 -0.000139 -0.000642 -0.001649 -0.000383 -0.001030 1 -0.000090 -0.000262 -0.000351 0.000427 0.000167 0.000263 2 0.000056 -0.000035 -0.000074 -0.000208 -0.000043 -0.000161 3 -0.001183 -0.001207 -0.001801 0.001514 0.000366 -0.000515 4 -0.000813 -0.000908 -0.001122 0.001694 0.000268 -0.000211 5 -0.000134 -0.000105 -0.000172 0.000195 0.000054 -0.000020 6 0.000015 -0.000214 -0.000037 -0.000002 -0.000025 -0.000321 7 0.000239 -0.000003 0.000038 -0.000160 -0.000243 -0.000240 8 0.000000 -0.000017 -0.000003 0.000007 -0.000004 0.000066 9 -0.000291 -0.000225 0.000517 -0.000414 0.001623 0.000054 10 0.000005 0.000393 -0.000323 -0.000002 0.000265 0.000131 11 -0.000046 -0.000048 0.000057 -0.000060 0.000208 0.000009 12 0.000815 -0.001459 0.001223 0.000316 -0.001351 -0.000037 13 -0.000691 0.001337 -0.000896 -0.000614 0.001807 -0.000025 14 0.000101 -0.000139 0.000129 0.000039 -0.000190 -0.000013 15 -0.003837 0.005599 0.007631 0.012045 0.002848 0.005507 16 0.010543 -0.015179 -0.020207 -0.038610 -0.009333 -0.024669 17 -0.000833 0.001186 0.001592 0.002686 0.000645 0.001269 18 0.030013 -0.035566 -0.044595 -0.017804 -0.002927 0.028661 19 -0.007093 0.009494 0.012199 0.008941 0.001794 -0.007612 20 0.003730 -0.004402 -0.005526 -0.002273 -0.000388 0.003525 21 -0.027990 0.008864 0.003787 -0.045342 -0.010811 0.015612 22 -0.028436 0.005424 -0.000800 -0.043702 -0.010094 0.016805 23 -0.002834 0.000922 0.000411 -0.004542 -0.001089 0.001579 24 -0.008577 -0.007524 -0.011191 0.010772 0.003559 -0.003245 25 0.038236 0.029471 0.045403 -0.032743 -0.011335 0.009162 26 -0.000684 -0.000647 -0.000949 0.000961 0.000310 -0.000300 27 0.004194 0.009324 -0.006932 0.004020 -0.015322 0.000832 28 0.008325 0.018154 -0.013198 0.009113 -0.035167 0.002389 29 0.000728 0.001584 -0.001167 0.000690 -0.002673 0.000147 30 -0.027473 -0.050099 0.034632 -0.005503 0.016583 0.002112 31 -0.003415 -0.007719 0.005544 -0.001882 0.006575 0.000244 32 -0.003405 -0.006175 0.004268 -0.000681 0.002071 0.000252 33 0.020144 0.007194 -0.000114 -0.010587 0.040902 0.000858 34 -0.025452 -0.003704 -0.003722 0.013064 -0.049107 -0.001198 35 0.002277 0.000798 -0.000001 -0.001182 0.004563 0.000095 36 0.010175 -0.014481 0.011794 0.002621 -0.015345 -0.000068 37 0.029453 -0.039096 0.032546 0.005470 -0.033949 -0.000015 38 0.000638 -0.000977 0.000785 0.000195 -0.001118 -0.000006 39 0.000002 0.000182 0.000028 0.000507 -0.000301 0.001930 40 -0.000076 0.000002 -0.000089 -0.000250 -0.000334 -0.001896 41 0.000000 -0.000102 -0.000022 -0.000353 0.000183 -0.001363 42 0.000043 -0.001516 -0.002254 -0.010882 -0.002404 -0.052075 43 0.000217 -0.001093 -0.001546 -0.007122 -0.001478 -0.033411 44 0.000022 0.001054 0.001553 0.007817 0.001710 0.038019 45 0.002867 -0.001514 -0.002091 -0.004064 -0.001021 -0.014615 46 -0.002219 0.001294 0.001754 0.003863 0.000882 0.014828 47 -0.002175 0.001152 0.001594 0.003114 0.000777 0.011260 48 -0.000062 0.000153 0.000052 0.000330 -0.000139 0.001013 49 -0.000200 -0.000007 0.000164 0.000161 0.000254 0.000802 50 0.000035 -0.000092 -0.000030 -0.000213 0.000098 -0.000711 51 -0.001543 -0.001605 0.001289 -0.000975 0.003594 0.001042 52 -0.000944 -0.001125 0.000861 -0.000858 0.002789 0.000466 53 0.001102 0.001135 -0.000919 0.000684 -0.002538 -0.000748 54 -0.000334 -0.001806 0.001388 -0.002873 0.009071 -0.000875 55 0.000375 0.001593 -0.001174 0.002486 -0.007465 0.001178 56 0.000231 0.001381 -0.001041 0.002291 -0.007133 0.000711 57 0.000298 0.016807 0.024777 0.122734 0.026501 0.591508 58 -0.000085 0.010737 0.015695 0.076898 0.016530 0.367915 59 -0.000055 -0.012455 -0.018383 -0.090061 -0.019482 -0.431918 60 -0.032487 0.017183 0.023561 0.045935 0.011109 0.166321 61 0.025372 -0.013556 -0.018501 -0.036439 -0.008660 -0.132624 62 0.024658 -0.013123 -0.017921 -0.034993 -0.008378 -0.126516 63 0.017382 0.017991 -0.014328 0.011130 -0.039670 -0.010288 64 0.010784 0.011300 -0.008923 0.007166 -0.025000 -0.006146 65 -0.012430 -0.012924 0.010254 -0.008020 0.028398 0.007428 66 0.003322 0.020128 -0.015197 0.033211 -0.102217 0.012775 67 -0.002800 -0.016268 0.012196 -0.026583 0.081472 -0.010970 68 -0.002844 -0.016488 0.012467 -0.026629 0.082319 -0.010431 69 -0.043166 -0.093228 0.067913 -0.043458 0.166387 -0.010446 70 -0.105775 -0.227437 0.165167 -0.106933 0.409616 -0.026315 71 -0.007639 -0.016446 0.011968 -0.007681 0.029334 -0.001844 72 0.322534 0.577440 -0.397382 0.062499 -0.187829 -0.022570 73 0.047750 0.086562 -0.059919 0.010304 -0.032010 -0.003370 74 0.039955 0.071545 -0.049252 0.007739 -0.023330 -0.002788 75 -0.241709 -0.056289 -0.018201 0.117916 -0.446841 -0.009957 76 0.299928 0.065265 0.026106 -0.146142 0.552984 0.012569 77 -0.027246 -0.006316 -0.002094 0.013310 -0.050516 -0.001146 78 -0.127105 0.165903 -0.138184 -0.023050 0.144799 0.000103 79 -0.340853 0.441413 -0.369204 -0.059417 0.378401 0.000311 80 -0.008202 0.010786 -0.008972 -0.001575 0.009725 0.000004 81 0.111580 0.085282 0.130535 -0.094805 -0.032684 0.026586 82 -0.443155 -0.332032 -0.514612 0.361582 0.127070 -0.100121 83 0.009042 0.007141 0.010692 -0.008122 -0.002688 0.002209 84 -0.352635 0.411617 0.514173 0.207446 0.034396 -0.312236 85 0.093039 -0.109276 -0.136955 -0.059102 -0.010157 0.083258 86 -0.043766 0.051133 0.063890 0.025842 0.004290 -0.038852 87 0.335793 -0.083967 -0.019171 0.498228 0.116645 -0.176610 88 0.332902 -0.080352 -0.014987 0.492289 0.115032 -0.176318 89 0.033942 -0.008478 -0.001905 0.050473 0.011828 -0.017851 90 0.037626 -0.053577 -0.071403 -0.127631 -0.030570 -0.073839 91 -0.131652 0.186686 0.247928 0.448625 0.107597 0.267748 92 0.008768 -0.012430 -0.016537 -0.029675 -0.007101 -0.017726 93 0.000132 -0.000119 -0.000071 -0.000165 -0.000003 -0.000385 94 -0.000063 0.000014 0.000034 0.000023 0.000009 0.000132 95 -0.000006 0.000083 0.000002 0.000070 -0.000086 0.000115 96 -0.001526 0.001035 0.000835 0.001246 -0.000087 0.003673 97 0.000937 -0.000515 -0.000555 -0.000776 -0.000212 -0.002485 98 0.000365 -0.000266 -0.000199 -0.000308 0.000026 -0.000841 99 0.000059 0.000243 0.000001 0.000212 -0.000172 0.000115 100 0.000234 0.000333 -0.000157 0.000139 -0.000445 -0.000546 101 -0.000216 -0.000782 0.000084 -0.000737 0.000500 -0.000299 102 -0.000043 0.000041 0.000096 0.000251 0.000462 0.000110 103 0.000088 0.000041 -0.000037 0.000003 -0.000001 -0.000312 104 -0.000068 0.000116 0.000107 0.000364 0.000412 0.000394 102 103 104 0 -0.000148 0.002770 -0.000758 1 0.000144 -0.000504 0.000045 2 -0.000020 0.000359 -0.000084 3 -0.000008 0.000433 -0.000144 4 -0.000069 -0.000103 -0.000047 5 0.000010 0.000015 -0.000018 6 0.000289 -0.000041 -0.000113 7 -0.000330 0.000250 -0.000295 8 -0.000043 0.000084 0.000062 9 0.001728 0.000235 0.002628 10 0.000157 0.000064 0.000095 11 0.000265 0.000040 0.000331 12 0.000598 0.000011 0.000381 13 -0.000248 0.000100 0.000054 14 0.000022 -0.000008 0.000017 15 -0.000213 -0.016338 0.003338 16 0.001004 0.062673 -0.012550 17 -0.000064 -0.004111 0.000828 18 -0.000801 -0.036562 0.007691 19 0.000127 0.007888 -0.001737 20 -0.000091 -0.004459 0.000945 21 -0.000241 -0.011827 0.002934 22 -0.000295 -0.013961 0.003332 23 -0.000022 -0.001183 0.000293 24 -0.000126 0.002479 -0.000728 25 0.000560 -0.006962 0.002203 26 -0.000012 0.000232 -0.000070 27 -0.013813 -0.003623 -0.021326 28 -0.038228 -0.009541 -0.055201 29 -0.002400 -0.000697 -0.004034 30 -0.033493 -0.004489 -0.028655 31 -0.004546 -0.000300 -0.002587 32 -0.004092 -0.000541 -0.003496 33 -0.015269 -0.000789 -0.007795 34 0.020801 0.001362 0.011696 35 -0.001734 -0.000091 -0.000885 36 0.005015 0.000076 0.002627 37 0.010604 0.000050 0.005585 38 0.000384 0.000004 0.000201 39 -0.001712 0.001370 0.001333 40 -0.001559 -0.000884 0.001609 41 0.001076 -0.000989 -0.000867 42 -0.003025 -0.028398 0.004572 43 -0.001589 -0.018111 0.002648 44 0.002231 0.020959 -0.003430 45 -0.001831 -0.006405 0.001876 46 0.001546 0.006921 -0.001686 47 0.001391 0.004967 -0.001417 48 -0.000692 0.000595 0.000471 49 0.000770 0.000264 -0.000616 50 0.000500 -0.000454 -0.000373 51 0.012883 -0.001525 -0.009277 52 0.010813 -0.001597 -0.008157 53 -0.009101 0.001082 0.006554 54 0.041870 -0.008422 -0.035153 55 -0.034128 0.007053 0.028452 56 -0.033471 0.006760 0.028387 57 0.032298 0.324828 -0.050589 58 0.019389 0.201499 -0.030896 59 -0.023657 -0.235972 0.036688 60 0.019386 0.073712 -0.019823 61 -0.015135 -0.059037 0.015629 62 -0.014699 -0.055945 0.015145 63 -0.143165 0.017952 0.103128 64 -0.090904 0.011602 0.065679 65 0.102354 -0.012668 -0.073601 66 -0.476204 0.097690 0.401853 67 0.377801 -0.077753 -0.318254 68 0.381031 -0.078001 -0.319708 69 0.167591 0.043157 0.249011 70 0.419526 0.107309 0.619204 71 0.029912 0.007523 0.043477 72 0.361077 0.046961 0.303630 73 0.054121 0.006863 0.044440 74 0.044818 0.005836 0.037567 75 0.174802 0.009909 0.092568 76 -0.218984 -0.012762 -0.116879 77 0.019739 0.001144 0.010480 78 -0.045176 -0.000224 -0.023503 79 -0.116992 -0.000416 -0.060789 80 -0.002965 -0.000018 -0.001562 81 0.001511 -0.020063 0.006235 82 -0.006029 0.075277 -0.023947 83 0.000102 -0.001680 0.000509 84 0.008254 0.388867 -0.082355 85 -0.002166 -0.102140 0.021619 86 0.001021 0.048240 -0.010205 87 0.002901 0.137054 -0.033689 88 0.003042 0.137923 -0.033693 89 0.000321 0.013883 -0.003394 90 0.003097 0.196709 -0.039305 91 -0.011243 -0.700740 0.140014 92 0.000697 0.045547 -0.009095 93 0.000115 -0.000199 -0.000041 94 0.000066 0.000045 -0.000043 95 -0.000248 0.000073 0.000175 96 -0.000144 0.001635 -0.000040 97 -0.000592 -0.001033 0.000558 98 0.000086 -0.000379 -0.000028 99 -0.000726 0.000141 0.000465 100 -0.001592 -0.000062 0.001135 101 0.002490 -0.000465 -0.001584 102 0.000239 0.000119 -0.000347 103 -0.000349 -0.000076 0.000278 104 -0.000038 0.000308 -0.000159 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 28.23 0.485439 ( 0.267295 -0.122868 -0.631582) 7: 54.87 0.530529 ( -0.295226 0.085053 -0.660407) 8: 69.53 0.150616 ( 0.254872 -0.040464 -0.289860) 9: 70.40 0.041663 ( -0.172565 0.001360 0.109006) 10: 112.92 1.585748 ( 0.460011 -0.073863 -1.169907) 11: 144.40 0.004176 ( -0.032799 -0.051778 0.020475) 12: 157.03 0.213852 ( -0.411490 0.114261 0.177405) 13: 190.81 0.071905 ( 0.014844 0.267011 -0.019742) 14: 231.91 0.580389 ( -0.059296 -0.057347 0.757353) 15: 285.70 0.015718 ( 0.058200 0.111030 -0.001627) 16: 295.33 0.099380 ( -0.031757 0.309808 -0.048892) 17: 315.03 1.042457 ( -0.308956 0.112952 -0.966564) 18: 361.35 0.549028 ( 0.687409 0.114344 0.251840) 19: 417.75 3.578164 ( -0.005480 0.471126 -1.831987) 20: 419.04 2.519834 ( -0.126022 -0.434204 -1.521650) 21: 431.19 0.986892 ( -0.107615 -0.985295 -0.067113) 22: 447.02 0.813360 ( 0.191011 -0.044276 0.880292) 23: 458.87 0.001389 ( -0.001913 -0.023849 0.028568) 24: 512.59 5.264145 ( 1.627434 0.081186 1.615243) 25: 519.16 2.657891 ( 0.924547 0.090677 1.339732) 26: 576.21 6.885873 ( -0.069268 -2.617813 0.167714) 27: 580.51 0.076845 ( -0.032545 -0.275015 -0.012335) 28: 620.51 0.603637 ( -0.028388 -0.023471 -0.776067) 29: 629.71 2.793182 ( -1.578301 0.123240 -0.535687) 30: 633.27 10.158883 ( 1.159783 -0.006369 2.968795) 31: 657.15 0.783139 ( -0.234333 -0.022753 -0.853059) 32: 699.42 2.334743 ( 0.098902 1.520781 0.110387) 33: 742.66 87.641914 ( -0.231370 -0.046447 9.358751) 34: 745.73 2.955063 ( -0.937862 0.314920 1.405810) 35: 755.45 0.031974 ( -0.066346 0.123686 0.110787) 36: 765.59 0.426103 ( 0.009401 0.644959 -0.100214) 37: 796.21 7.667831 ( 1.299663 -0.205610 -2.436479) 38: 808.85 0.019849 ( 0.086289 -0.051111 0.098950) 39: 816.14 0.866828 ( 0.080929 0.690311 0.619475) 40: 839.59 24.435727 ( -2.437904 0.896171 -4.205856) 41: 849.47 2.952083 ( 0.138226 -1.708452 -0.119024) 42: 880.11 0.177110 ( 0.269805 0.005809 -0.322927) 43: 896.08 0.044340 ( 0.020846 -0.209286 -0.010253) 44: 928.76 0.528232 ( 0.648064 0.182123 -0.274000) 45: 949.45 2.703695 ( -0.122453 -1.639094 0.045504) 46: 959.71 2.536422 ( 0.082917 0.123905 1.585621) 47: 962.94 0.110771 ( 0.022271 0.058578 -0.326870) 48: 979.22 2.933928 ( 0.949949 1.190372 0.783925) 49: 986.49 0.845415 ( 0.498264 0.685488 -0.356728) 50: 992.96 1.553640 ( -0.134416 1.237730 -0.059967) 51: 998.16 0.222313 ( 0.159444 -0.440066 -0.056863) 52: 998.39 0.539717 ( 0.452956 0.122661 0.565245) 53: 1013.22 0.443298 ( 0.630267 -0.033976 -0.211912) 54: 1023.03 1.044187 ( 0.310646 -0.943812 0.238547) 55: 1034.28 15.504998 ( -1.314646 -3.236085 -1.817817) 56: 1046.76 3.024039 ( -1.414311 0.972765 -0.278373) 57: 1048.30 4.208974 ( 1.952042 0.518893 0.359521) 58: 1110.57 0.063431 ( -0.242175 0.019631 -0.066307) 59: 1115.16 3.705592 ( 1.888090 -0.204329 0.314575) 60: 1128.87 9.088705 ( -2.465287 -0.193170 1.724457) 61: 1154.82 0.014623 ( 0.044878 -0.035813 0.106424) 62: 1156.12 0.045594 ( 0.020735 -0.210626 0.028295) 63: 1177.30 2.319713 ( 0.020165 1.519095 0.107969) 64: 1194.83 5.954326 ( 0.052754 2.438707 0.065193) 65: 1233.11 0.411858 ( 0.614249 0.163222 -0.088967) 66: 1238.36 0.337777 ( -0.068072 0.577153 0.006081) 67: 1247.41 1.626908 ( 0.301176 1.223656 0.197146) 68: 1289.07 2.719248 ( -1.492534 0.268745 -0.647584) 69: 1314.49 2.798100 ( -1.661887 -0.183880 0.049195) 70: 1317.62 1.851820 ( -0.088892 -1.357796 -0.017538) 71: 1367.77 0.647115 ( -0.631634 -0.445065 -0.223765) 72: 1375.87 0.284851 ( 0.410582 -0.078563 0.331816) 73: 1398.00 30.992827 ( -1.565886 -5.333815 -0.302073) 74: 1399.27 12.908921 ( -2.559604 2.492481 -0.380638) 75: 1430.17 31.554618 ( 0.751891 5.545043 0.491703) 76: 1432.20 5.433705 ( 0.280610 0.259932 -2.299434) 77: 1435.64 6.467729 ( -2.120901 0.934793 -1.046743) 78: 1455.03 3.818604 ( -0.812864 0.175997 -1.768299) 79: 1465.15 32.599784 ( -5.685955 0.289119 0.431400) 80: 1481.84 4.056808 ( 0.166590 2.007183 0.016494) 81: 1494.04 3.701231 ( -1.912845 0.197237 0.057906) 82: 1524.68 0.061765 ( 0.116711 -0.219408 -0.001827) 83: 1545.54 8.355385 ( -0.194052 -2.882695 -0.088306) 84: 1605.02 1.512221 ( 1.154679 -0.260422 -0.333342) 85: 1623.77 0.335444 ( 0.048797 -0.576926 0.014818) 86: 1626.35 11.532337 ( 3.340584 -0.171775 0.585946) 87: 1643.49 4.148293 ( -2.023280 0.184606 -0.143357) 88: 1658.41 22.784824 ( 0.333669 4.761614 0.022743) 89: 1671.96 10.847454 ( 0.266678 3.282446 0.043397) 90: 3034.21 29.322366 ( 0.718401 5.351414 0.410652) 91: 3116.80 7.800678 ( 1.226954 -1.790783 1.757373) 92: 3154.91 5.448565 ( 1.789009 -0.471916 -1.423133) 93: 3177.29 12.846034 ( 1.423567 3.095248 -1.113073) 94: 3180.32 12.115095 ( 1.346005 -2.989975 -1.167654) 95: 3182.36 0.234928 ( -0.417768 -0.220657 -0.108202) 96: 3184.15 0.987548 ( 0.060794 0.991693 -0.019919) 97: 3191.20 5.524361 ( -2.347899 0.005745 -0.108149) 98: 3192.92 3.381763 ( -0.134623 1.833997 0.009710) 99: 3203.86 11.246342 ( -2.480519 -2.255513 0.077642) 100: 3204.72 18.428073 ( 1.235583 -4.110891 -0.044555) 101: 3210.40 2.275527 ( 1.040188 0.179258 1.077684) 102: 3211.24 2.478292 ( -1.209448 0.143979 -0.997395) 103: 3215.57 10.909939 ( -3.265523 0.419052 0.265877) 104: 3216.25 5.184434 ( -2.220179 -0.327850 0.384389) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 99 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 255.34 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. 28.23 E(vib) ... 0.55 freq. 54.87 E(vib) ... 0.52 freq. 69.53 E(vib) ... 0.50 freq. 70.40 E(vib) ... 0.50 freq. 112.92 E(vib) ... 0.45 freq. 144.40 E(vib) ... 0.41 freq. 157.03 E(vib) ... 0.40 freq. 190.81 E(vib) ... 0.36 freq. 231.91 E(vib) ... 0.32 freq. 285.70 E(vib) ... 0.28 freq. 295.33 E(vib) ... 0.27 freq. 315.03 E(vib) ... 0.25 freq. 361.35 E(vib) ... 0.22 freq. 417.75 E(vib) ... 0.18 freq. 419.04 E(vib) ... 0.18 freq. 431.19 E(vib) ... 0.18 freq. 447.02 E(vib) ... 0.17 freq. 458.87 E(vib) ... 0.16 freq. 512.59 E(vib) ... 0.13 freq. 519.16 E(vib) ... 0.13 freq. 576.21 E(vib) ... 0.11 freq. 580.51 E(vib) ... 0.11 freq. 620.51 E(vib) ... 0.09 freq. 629.71 E(vib) ... 0.09 freq. 633.27 E(vib) ... 0.09 freq. 657.15 E(vib) ... 0.08 freq. 699.42 E(vib) ... 0.07 freq. 742.66 E(vib) ... 0.06 freq. 745.73 E(vib) ... 0.06 freq. 755.45 E(vib) ... 0.06 freq. 765.59 E(vib) ... 0.06 freq. 796.21 E(vib) ... 0.05 freq. 808.85 E(vib) ... 0.05 freq. 816.14 E(vib) ... 0.05 freq. 839.59 E(vib) ... 0.04 freq. 849.47 E(vib) ... 0.04 freq. 880.11 E(vib) ... 0.04 freq. 896.08 E(vib) ... 0.03 freq. 928.76 E(vib) ... 0.03 freq. 949.45 E(vib) ... 0.03 freq. 959.71 E(vib) ... 0.03 freq. 962.94 E(vib) ... 0.03 freq. 979.22 E(vib) ... 0.03 freq. 986.49 E(vib) ... 0.02 freq. 992.96 E(vib) ... 0.02 freq. 998.16 E(vib) ... 0.02 freq. 998.39 E(vib) ... 0.02 freq. 1013.22 E(vib) ... 0.02 freq. 1023.03 E(vib) ... 0.02 freq. 1034.28 E(vib) ... 0.02 freq. 1046.76 E(vib) ... 0.02 freq. 1048.30 E(vib) ... 0.02 freq. 1110.57 E(vib) ... 0.02 freq. 1115.16 E(vib) ... 0.01 freq. 1128.87 E(vib) ... 0.01 freq. 1154.82 E(vib) ... 0.01 freq. 1156.12 E(vib) ... 0.01 freq. 1177.30 E(vib) ... 0.01 freq. 1194.83 E(vib) ... 0.01 freq. 1233.11 E(vib) ... 0.01 freq. 1238.36 E(vib) ... 0.01 freq. 1247.41 E(vib) ... 0.01 freq. 1289.07 E(vib) ... 0.01 freq. 1314.49 E(vib) ... 0.01 freq. 1317.62 E(vib) ... 0.01 freq. 1367.77 E(vib) ... 0.01 freq. 1375.87 E(vib) ... 0.01 freq. 1398.00 E(vib) ... 0.00 freq. 1399.27 E(vib) ... 0.00 freq. 1430.17 E(vib) ... 0.00 freq. 1432.20 E(vib) ... 0.00 freq. 1435.64 E(vib) ... 0.00 freq. 1455.03 E(vib) ... 0.00 freq. 1465.15 E(vib) ... 0.00 freq. 1481.84 E(vib) ... 0.00 freq. 1494.04 E(vib) ... 0.00 freq. 1524.68 E(vib) ... 0.00 freq. 1545.54 E(vib) ... 0.00 freq. 1605.02 E(vib) ... 0.00 freq. 1623.77 E(vib) ... 0.00 freq. 1626.35 E(vib) ... 0.00 freq. 1643.49 E(vib) ... 0.00 freq. 1658.41 E(vib) ... 0.00 freq. 1671.96 E(vib) ... 0.00 freq. 3034.21 E(vib) ... 0.00 freq. 3116.80 E(vib) ... 0.00 freq. 3154.91 E(vib) ... 0.00 freq. 3177.29 E(vib) ... 0.00 freq. 3180.32 E(vib) ... 0.00 freq. 3182.36 E(vib) ... 0.00 freq. 3184.15 E(vib) ... 0.00 freq. 3191.20 E(vib) ... 0.00 freq. 3192.92 E(vib) ... 0.00 freq. 3203.86 E(vib) ... 0.00 freq. 3204.72 E(vib) ... 0.00 freq. 3210.40 E(vib) ... 0.00 freq. 3211.24 E(vib) ... 0.00 freq. 3215.57 E(vib) ... 0.00 freq. 3216.25 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 ... -768.95559676 Eh Zero point energy ... 0.28414595 Eh 178.30 kcal/mol Thermal vibrational correction ... 0.01252704 Eh 7.86 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 -768.65609122 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01535959 Eh 9.64 kcal/mol Non-thermal (ZPE) correction 0.28414595 Eh 178.30 kcal/mol ----------------------------------------------------------------------- Total correction 0.29950554 Eh 187.94 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -768.65609122 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -768.65514701 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 ... 0.02136441 Eh 13.41 kcal/mol Rotational entropy ... 0.01505522 Eh 9.45 kcal/mol Translational entropy ... 0.02019889 Eh 12.67 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05727297 Eh 35.94 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 = 5631472.5906776 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= 5631472.5907 T*S(rot)= 10.10 kcal/mol T*S(tot)= 36.59 kcal/mol sn= 2 qrot/sn= 2815736.2953 T*S(rot)= 9.69 kcal/mol T*S(tot)= 36.18 kcal/mol sn= 3 qrot/sn= 1877157.5302 T*S(rot)= 9.45 kcal/mol T*S(tot)= 35.94 kcal/mol sn= 4 qrot/sn= 1407868.1477 T*S(rot)= 9.28 kcal/mol T*S(tot)= 35.77 kcal/mol sn= 5 qrot/sn= 1126294.5181 T*S(rot)= 9.14 kcal/mol T*S(tot)= 35.64 kcal/mol sn= 6 qrot/sn= 938578.7651 T*S(rot)= 9.04 kcal/mol T*S(tot)= 35.53 kcal/mol sn= 7 qrot/sn= 804496.0844 T*S(rot)= 8.95 kcal/mol T*S(tot)= 35.44 kcal/mol sn= 8 qrot/sn= 703934.0738 T*S(rot)= 8.87 kcal/mol T*S(tot)= 35.36 kcal/mol sn= 9 qrot/sn= 625719.1767 T*S(rot)= 8.80 kcal/mol T*S(tot)= 35.29 kcal/mol sn=10 qrot/sn= 563147.2591 T*S(rot)= 8.73 kcal/mol T*S(tot)= 35.23 kcal/mol sn=11 qrot/sn= 511952.0537 T*S(rot)= 8.68 kcal/mol T*S(tot)= 35.17 kcal/mol sn=12 qrot/sn= 469289.3826 T*S(rot)= 8.63 kcal/mol T*S(tot)= 35.12 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -768.65514701 Eh Total entropy correction ... -0.05727297 Eh -35.94 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -768.71241998 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.24317677 Eh 152.60 kcal/mol Total Time for Numerical Frequencies : 4168.866 sec Time for Reference State(s) : 20.928 sec Time for Displacements : 4130.118 sec Timings for individual modules: Sum of individual times ... 96.054 sec (= 1.601 min) GTO integral calculation ... 11.729 sec (= 0.195 min) 12.2 % SCF iterations ... 57.907 sec (= 0.965 min) 60.3 % SCF Gradient evaluation ... 26.419 sec (= 0.440 min) 27.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 10 minutes 50 seconds 434 msec