
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   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        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   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, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : 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)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  16.52  21.02  18.19  #1
| 14>   C  15.36  20.17  18.87  #2
| 15>   C  15.99  19.05  19.68  #3
| 16>   C  17.51  19.1  19.49  #4
| 17>   C  17.82  20.21  18.46  #5
| 18>   H  16.46  22.06  18.58  #6
| 19>   H  16.37  21.01  17.07  #7
| 20>   H  14.67  19.8  18.12  #8
| 21>   H  14.7  20.74  19.55  #9
| 22>   H  15.56  18.06  19.41  #10
| 23>   H  15.63  19.11  20.72  #11
| 24>   H  17.85  18.17  19.04  #12
| 25>   H  17.95  19.3  20.46  #13
| 26>   H  18.18  19.92  17.48  #14
| 27>   H  18.54  21  18.85  #15
| 28>   C  18.35  26.58  17.74  #16
| 29>   C  19.7  26.56  17.04  #17
| 30>   C  20.3  25.12  17.22  #18
| 31>   C  19.43  24.47  18.33  #19
| 32>   C  18.07  25.24  18.33  #20
| 33>   H  17.47  26.87  17.15  #21
| 34>   H  18.36  27.21  18.62  #22
| 35>   H  20.33  27.32  17.42  #23
| 36>   H  19.63  26.82  15.96  #24
| 37>   H  21.31  25.16  17.57  #25
| 38>   H  20.15  24.47  16.32  #26
| 39>   H  20.02  24.63  19.21  #27
| 40>   H  19.29  23.4  18.18  #28
| 41>   H  17.75  25.32  19.35  #29
| 42>   H  17.35  24.66  17.73  #30
| 43>   C  21.32  19.26  20.03  #31
| 44>   C  21.52  19.49  21.56  #32
| 45>   C  22.48  20.7  21.59  #33
| 46>   C  22.86  21.25  20.17  #34
| 47>   C  21.96  20.42  19.19  #35
| 48>   H  20.24  19.2  19.89  #36
| 49>   H  21.77  18.33  19.8  #37
| 50>   H  22.03  18.55  21.82  #38
| 51>   H  20.55  19.57  22.09  #39
| 52>   H  23.35  20.38  22.21  #40
| 53>   H  22.05  21.5  22.22  #41
| 54>   H  23.95  21.08  19.97  #42
| 55>   H  22.68  22.33  20.1  #43
| 56>   H  22.63  20.03  18.42  #44
| 57>   H  21.16  21.06  18.85  #45
| 58>   C  16.83  23.61  22.07  #46
| 59>   C  17.85  24.23  23.03  #47
| 60>   C  19.25  23.6  22.7  #48
| 61>   C  19  22.3  21.92  #49
| 62>   C  17.62  22.6  21.25  #50
| 63>   H  16.34  24.38  21.45  #51
| 64>   H  15.98  23.19  22.53  #52
| 65>   H  17.48  24  24.05  #53
| 66>   H  17.87  25.32  23.07  #54
| 67>   H  19.86  23.5  23.53  #55
| 68>   H  19.78  24.31  22.07  #56
| 69>   H  19  21.52  22.64  #57
| 70>   H  19.69  22.01  21.16  #58
| 71>   H  17  21.69  21.11  #59
| 72>   H  17.79  22.94  20.23  #60
| 73>   C  18.44  17.69  15.37  #61
| 74>   C  17.66  16.91  16.45  #62
| 75>   C  16.17  17.15  16.05  #63
| 76>   C  16.07  18.39  15.06  #64
| 77>   C  17.54  18.66  14.65  #65
| 78>   H  18.95  16.98  14.75  #66
| 79>   H  19.23  18.2  15.82  #67
| 80>   H  17.96  17.31  17.43  #68
| 81>   H  17.98  15.88  16.34  #69
| 82>   H  15.52  17.41  16.91  #70
| 83>   H  15.81  16.22  15.62  #71
| 84>   H  15.62  19.22  15.63  #72
| 85>   H  15.5  18.27  14.17  #73
| 86>   H  17.81  19.68  14.95  #74
| 87>   H  17.66  18.45  13.56  #75
| 88>   C  14.27  13.06  19.34  #76
| 89>   C  14.48  14.39  18.64  #77
| 90>   C  15.21  14.1  17.32  #78
| 91>   C  15.84  12.7  17.48  #79
| 92>   C  15.3  12.06  18.84  #80
| 93>   H  13.24  12.74  19.14  #81
| 94>   H  14.34  13.19  20.43  #82
| 95>   H  15.06  15.13  19.28  #83
| 96>   H  13.53  14.9  18.54  #84
| 97>   H  16.06  14.74  17.1  #85
| 98>   H  14.46  14.05  16.57  #86
| 99>   H  16.95  12.71  17.44  #87
|100>   H  15.54  12.23  16.57  #88
|101>   H  16.15  12.04  19.59  #89
|102>   H  14.94  11.03  18.66  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.520000   21.020000   18.190000
  C     15.360000   20.170000   18.870000
  C     15.990000   19.050000   19.680000
  C     17.510000   19.100000   19.490000
  C     17.820000   20.210000   18.460000
  H     16.460000   22.060000   18.580000
  H     16.370000   21.010000   17.070000
  H     14.670000   19.800000   18.120000
  H     14.700000   20.740000   19.550000
  H     15.560000   18.060000   19.410000
  H     15.630000   19.110000   20.720000
  H     17.850000   18.170000   19.040000
  H     17.950000   19.300000   20.460000
  H     18.180000   19.920000   17.480000
  H     18.540000   21.000000   18.850000
  C     18.350000   26.580000   17.740000
  C     19.700000   26.560000   17.040000
  C     20.300000   25.120000   17.220000
  C     19.430000   24.470000   18.330000
  C     18.070000   25.240000   18.330000
  H     17.470000   26.870000   17.150000
  H     18.360000   27.210000   18.620000
  H     20.330000   27.320000   17.420000
  H     19.630000   26.820000   15.960000
  H     21.310000   25.160000   17.570000
  H     20.150000   24.470000   16.320000
  H     20.020000   24.630000   19.210000
  H     19.290000   23.400000   18.180000
  H     17.750000   25.320000   19.350000
  H     17.350000   24.660000   17.730000
  C     21.320000   19.260000   20.030000
  C     21.520000   19.490000   21.560000
  C     22.480000   20.700000   21.590000
  C     22.860000   21.250000   20.170000
  C     21.960000   20.420000   19.190000
  H     20.240000   19.200000   19.890000
  H     21.770000   18.330000   19.800000
  H     22.030000   18.550000   21.820000
  H     20.550000   19.570000   22.090000
  H     23.350000   20.380000   22.210000
  H     22.050000   21.500000   22.220000
  H     23.950000   21.080000   19.970000
  H     22.680000   22.330000   20.100000
  H     22.630000   20.030000   18.420000
  H     21.160000   21.060000   18.850000
  C     16.830000   23.610000   22.070000
  C     17.850000   24.230000   23.030000
  C     19.250000   23.600000   22.700000
  C     19.000000   22.300000   21.920000
  C     17.620000   22.600000   21.250000
  H     16.340000   24.380000   21.450000
  H     15.980000   23.190000   22.530000
  H     17.480000   24.000000   24.050000
  H     17.870000   25.320000   23.070000
  H     19.860000   23.500000   23.530000
  H     19.780000   24.310000   22.070000
  H     19.000000   21.520000   22.640000
  H     19.690000   22.010000   21.160000
  H     17.000000   21.690000   21.110000
  H     17.790000   22.940000   20.230000
  C     18.440000   17.690000   15.370000
  C     17.660000   16.910000   16.450000
  C     16.170000   17.150000   16.050000
  C     16.070000   18.390000   15.060000
  C     17.540000   18.660000   14.650000
  H     18.950000   16.980000   14.750000
  H     19.230000   18.200000   15.820000
  H     17.960000   17.310000   17.430000
  H     17.980000   15.880000   16.340000
  H     15.520000   17.410000   16.910000
  H     15.810000   16.220000   15.620000
  H     15.620000   19.220000   15.630000
  H     15.500000   18.270000   14.170000
  H     17.810000   19.680000   14.950000
  H     17.660000   18.450000   13.560000
  C     14.270000   13.060000   19.340000
  C     14.480000   14.390000   18.640000
  C     15.210000   14.100000   17.320000
  C     15.840000   12.700000   17.480000
  C     15.300000   12.060000   18.840000
  H     13.240000   12.740000   19.140000
  H     14.340000   13.190000   20.430000
  H     15.060000   15.130000   19.280000
  H     13.530000   14.900000   18.540000
  H     16.060000   14.740000   17.100000
  H     14.460000   14.050000   16.570000
  H     16.950000   12.710000   17.440000
  H     15.540000   12.230000   16.570000
  H     16.150000   12.040000   19.590000
  H     14.940000   11.030000   18.660000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.218276   39.722043   34.374118
   1 C     6.0000    0    12.011   29.026193   38.115776   35.659132
   2 C     6.0000    0    12.011   30.216721   35.999283   37.189810
   3 C     6.0000    0    12.011   33.089105   36.093769   36.830762
   4 C     6.0000    0    12.011   33.674920   38.191365   34.884344
   5 H     1.0000    0     1.008   31.104892   41.687359   35.111112
   6 H     1.0000    0     1.008   30.934817   39.703146   32.257625
   7 H     1.0000    0     1.008   27.722282   37.416577   34.241838
   8 H     1.0000    0     1.008   27.778974   39.192920   36.944146
   9 H     1.0000    0     1.008   29.404139   34.128454   36.679584
  10 H     1.0000    0     1.008   29.536419   36.112666   39.155125
  11 H     1.0000    0     1.008   33.731611   34.336324   35.980386
  12 H     1.0000    0     1.008   33.920584   36.471714   38.663797
  13 H     1.0000    0     1.008   34.355221   37.643345   33.032413
  14 H     1.0000    0     1.008   35.035523   39.684249   35.621338
  15 C     6.0000    0    12.011   34.676475   50.228921   33.523742
  16 C     6.0000    0    12.011   37.227605   50.191126   32.200933
  17 C     6.0000    0    12.011   38.361441   47.469920   32.541084
  18 C     6.0000    0    12.011   36.717379   46.241598   34.638680
  19 C     6.0000    0    12.011   34.147351   47.696688   34.638680
  20 H     1.0000    0     1.008   33.013516   50.776941   32.408803
  21 H     1.0000    0     1.008   34.695372   51.419448   35.186701
  22 H     1.0000    0     1.008   38.418132   51.627318   32.919029
  23 H     1.0000    0     1.008   37.095324   50.682455   30.160029
  24 H     1.0000    0     1.008   40.270064   47.545510   33.202488
  25 H     1.0000    0     1.008   38.077982   46.241598   30.840331
  26 H     1.0000    0     1.008   37.832317   46.543955   36.301639
  27 H     1.0000    0     1.008   36.452817   44.219592   34.355221
  28 H     1.0000    0     1.008   33.542639   47.847866   36.566201
  29 H     1.0000    0     1.008   32.786748   46.600646   33.504844
  30 C     6.0000    0    12.011   40.288961   36.396125   37.851214
  31 C     6.0000    0    12.011   40.666906   36.830762   40.742495
  32 C     6.0000    0    12.011   42.481043   39.117331   40.799187
  33 C     6.0000    0    12.011   43.199139   40.156680   38.115776
  34 C     6.0000    0    12.011   41.498386   38.588208   36.263845
  35 H     1.0000    0     1.008   38.248057   36.282742   37.586653
  36 H     1.0000    0     1.008   41.139338   34.638680   37.416577
  37 H     1.0000    0     1.008   41.630667   35.054420   41.233824
  38 H     1.0000    0     1.008   38.833872   36.981940   41.744050
  39 H     1.0000    0     1.008   44.125105   38.512619   41.970817
  40 H     1.0000    0     1.008   41.668461   40.629112   41.989715
  41 H     1.0000    0     1.008   45.258941   39.835427   37.737831
  42 H     1.0000    0     1.008   42.858989   42.197585   37.983495
  43 H     1.0000    0     1.008   42.764502   37.851214   34.808755
  44 H     1.0000    0     1.008   39.986605   39.797632   35.621338
  45 C     6.0000    0    12.011   31.804091   44.616434   41.706256
  46 C     6.0000    0    12.011   33.731611   45.788064   43.520393
  47 C     6.0000    0    12.011   36.377228   44.597537   42.896783
  48 C     6.0000    0    12.011   35.904797   42.140893   41.422797
  49 C     6.0000    0    12.011   33.296974   42.707811   40.156680
  50 H     1.0000    0     1.008   30.878125   46.071523   40.534626
  51 H     1.0000    0     1.008   30.197824   43.822749   42.575530
  52 H     1.0000    0     1.008   33.032413   45.353427   45.447914
  53 H     1.0000    0     1.008   33.769406   47.847866   43.595982
  54 H     1.0000    0     1.008   37.529961   44.408564   44.465256
  55 H     1.0000    0     1.008   37.378783   45.939242   41.706256
  56 H     1.0000    0     1.008   35.904797   40.666906   42.783400
  57 H     1.0000    0     1.008   37.208708   41.592872   39.986605
  58 H     1.0000    0     1.008   32.125344   40.988160   39.892119
  59 H     1.0000    0     1.008   33.618228   43.350318   38.229160
  60 C     6.0000    0    12.011   34.846550   33.429255   29.045091
  61 C     6.0000    0    12.011   33.372564   31.955269   31.085995
  62 C     6.0000    0    12.011   30.556872   32.408803   30.330104
  63 C     6.0000    0    12.011   30.367899   34.752064   28.459276
  64 C     6.0000    0    12.011   33.145796   35.262290   27.684488
  65 H     1.0000    0     1.008   35.810310   32.087550   27.873460
  66 H     1.0000    0     1.008   36.339434   34.393016   29.895467
  67 H     1.0000    0     1.008   33.939481   32.711159   32.937927
  68 H     1.0000    0     1.008   33.977276   30.008851   30.878125
  69 H     1.0000    0     1.008   29.328550   32.900132   31.955269
  70 H     1.0000    0     1.008   29.876570   30.651358   29.517522
  71 H     1.0000    0     1.008   29.517522   36.320536   29.536419
  72 H     1.0000    0     1.008   29.290755   34.525296   26.777419
  73 H     1.0000    0     1.008   33.656022   37.189810   28.251406
  74 H     1.0000    0     1.008   33.372564   34.865447   25.624686
  75 C     6.0000    0    12.011   26.966392   24.679823   36.547303
  76 C     6.0000    0    12.011   27.363234   27.193159   35.224495
  77 C     6.0000    0    12.011   28.742734   26.645138   32.730057
  78 C     6.0000    0    12.011   29.933262   23.999522   33.032413
  79 C     6.0000    0    12.011   28.912810   22.790097   35.602440
  80 H     1.0000    0     1.008   25.019974   24.075111   36.169358
  81 H     1.0000    0     1.008   27.098673   24.925488   38.607105
  82 H     1.0000    0     1.008   28.459276   28.591556   36.433920
  83 H     1.0000    0     1.008   25.567995   28.156919   35.035523
  84 H     1.0000    0     1.008   30.349002   27.854563   32.314317
  85 H     1.0000    0     1.008   27.325440   26.550652   31.312762
  86 H     1.0000    0     1.008   32.030858   24.018419   32.956824
  87 H     1.0000    0     1.008   29.366344   23.111351   31.312762
  88 H     1.0000    0     1.008   30.519077   22.752303   37.019735
  89 H     1.0000    0     1.008   28.232508   20.843679   35.262290

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.590754537947     0.00000000     0.00000000
 C      2   1   0     1.519012837339   108.63188116     0.00000000
 C      3   2   1     1.532644772933   108.73322455   357.08380249
 C      4   3   2     1.545671375164   107.75475142   355.88306023
 H      1   2   3     1.112339876117   108.08196552   241.80368128
 H      1   2   3     1.130044246921   108.79285449   121.90441441
 H      2   1   3     1.084204777706   110.53178301   236.23159467
 H      2   1   3     1.105848090833   115.00209607   120.41017802
 H      3   2   1     1.112609545168   111.49227334   232.52083151
 H      3   2   1     1.102179658676   109.12041247   124.55321806
 H      4   3   2     1.087658034494   109.47616165   241.03389790
 H      4   3   2     1.083743512091   107.32031193   117.25156006
 H      5   4   3     1.083558950865   118.49774522   249.91780849
 H      5   4   3     1.137804904191   113.39811638   123.83189286
 C      6   1   2     4.970724293300   140.39233357   190.30448738
 C     16   6   1     1.520822146078   113.78727680   335.84791293
 C     17  16   6     1.570350279396   107.36540258   341.52266407
 C     18  17  16     1.552900511945   104.57825232   345.91841647
 C     16   6   1     1.490670989857    17.11454606   256.20030554
 H     16   6   1     1.098453458277    91.50284474    97.34946613
 H     16   6   1     1.082312339392   113.29204733   206.47375084
 H     17  16   6     1.057780695608   110.72537187   217.78845155
 H     17  16   6     1.113058848399   112.81201978   103.44290714
 H     18  17  16     1.069672847183   111.34484456   229.40692261
 H     18  17  16     1.120267825120   112.88048976    99.32656473
 H     19  18  17     1.071494283699   102.47746077   263.11886217
 H     19  18  17     1.089495295997   112.62271808   145.80248672
 H     20  16   6     1.072007462661   111.44325616   238.53900439
 H     20  16   6     1.102179658676   112.35120899     4.15049028
 C     13   4   3     3.397557946526   106.69374835   177.41694663
 C     31  13   4     1.560064101247    90.07458690   182.83591543
 C     32  31  13     1.544862453424   102.36762158   231.77315077
 C     33  32  31     1.569490363143   114.03899576     1.24919510
 C     34  33  32     1.568215546409   103.94381523     6.02031561
 H     31  13   4     1.090687856355    15.14314723   356.59488214
 H     31  13   4     1.058442251613   117.35813763   291.80809108
 H     32  31  13     1.100590750461    99.50725952   116.46767431
 H     32  31  13     1.108241850861   111.55862625   359.57111566
 H     33  32  31     1.115212984142   105.71367487   234.58182009
 H     33  32  31     1.105350623106   109.64552393   126.23665472
 H     34  33  32     1.121160113454   110.09927953   246.50413789
 H     34  33  32     1.097132626440   111.28226961   127.66274953
 H     35  34  33     1.092657311329   106.10400893   230.41915370
 H     35  34  33     1.079444301481   107.96070107   105.00323998
 C     29  20  16     3.341990424882   144.92407044   181.84385102
 C     46  29  20     1.531796331109    96.87282676   125.31548074
 C     47  46  29     1.570286598045   107.43244052   285.11790592
 C     48  47  46     1.536522046702   107.52149097   340.78674350
 C     46  29  20     1.522038107276    76.00544229    21.40025360
 H     46  29  20     1.103358509280    46.19823754   238.54235981
 H     46  29  20     1.053802638068   141.37503832   272.07644706
 H     47  46  29     1.109143813939   105.68089519   162.99363576
 H     47  46  29     1.090917045426   116.07839384    52.80757440
 H     48  47  46     1.034891298640   113.31184406   212.68226273
 H     48  47  46     1.087152243248   107.12218764    98.67892691
 H     49  48  47     1.061508360777   106.10333468   265.69620725
 H     49  48  47     1.066677083282   119.10838265   145.79720823
 H     50  46  29     1.110000000000   108.78725605   233.34043163
 H     50  46  29     1.088531120364   112.24851776   346.67328621
 C     14   5   4     3.081006329107   147.26052267    19.57629111
 C     61  14   5     1.543761639632    81.02262848     0.99886408
 C     62  61  14     1.561313549547   103.01955171    91.12023873
 C     63  62  61     1.589874208861   109.84302343   342.57493174
 C     61  14   5     1.506419596261    79.09681269   114.53827668
 H     61  14   5     1.071727577326   156.32516401   246.01569087
 H     61  14   5     1.042449039522    54.14196600   239.39644065
 H     62  61  14     1.100181803158   107.55928301   328.51642822
 H     62  61  14     1.084158659976   105.06447974   210.41036549
 H     63  62  61     1.108918391948   113.37441293   225.13744224
 H     63  62  61     1.086001841619   106.62785212   106.08814845
 H     64  63  62     1.102859918575   106.90615734   252.27771703
 H     64  63  62     1.063672882046   117.82262758   131.38690169
 H     65  61  14     1.096950317927   108.72187185    33.12752805
 H     65  61  14     1.116512427159   106.33679095   156.93699093
 C     71  63  62     5.118163733215   109.91815910    84.17337598
 C     76  71  63     1.517563837208    23.36522041    36.16969895
 C     77  76  71     1.536033853794   107.25908192   358.94438732
 C     78  77  76     1.543534904043   106.02980221   341.06377379
 C     76  71  63     1.520164464787    87.89192771   239.17153878
 H     76  71  63     1.096950317927   109.27588332   125.93264762
 H     76  71  63     1.099954544515   128.91211811   354.89201759
 H     77  76  71     1.137365376649   112.40944925   236.22915028
 H     77  76  71     1.082866566111   109.50920269   124.66847873
 H     78  77  76     1.086508168400   115.75947298   226.78225300
 H     78  77  76     1.061838029080   106.27171834    96.49285034
 H     79  78  77     1.110765501805   113.32675089   243.42522451
 H     79  78  77     1.067239429556   101.32176945   131.79475697
 H     80  76  71     1.133754823584   107.57793740   106.91783141
 H     80  76  71     1.105848090833   116.46610274   230.32786362

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.006090423013     0.00000000     0.00000000
 C      2   1   0     2.870518256481   108.63188116     0.00000000
 C      3   2   1     2.896278881430   108.73322455   357.08380249
 C      4   3   2     2.920895592101   107.75475142   355.88306023
 H      1   2   3     2.102017733701   108.08196552   241.80368128
 H      1   2   3     2.135474145895   108.79285449   121.90441441
 H      2   1   3     2.048850102953   110.53178301   236.23159467
 H      2   1   3     2.089750037395   115.00209607   120.41017802
 H      3   2   1     2.102527334355   111.49227334   232.52083151
 H      3   2   1     2.082817705277   109.12041247   124.55321806
 H      4   3   2     2.055375812553   109.47616165   241.03389790
 H      4   3   2     2.047978437267   107.32031193   117.25156006
 H      5   4   3     2.047629667094   118.49774522   249.91780849
 H      5   4   3     2.150139662753   113.39811638   123.83189286
 C      6   1   2     9.393307601566   140.39233357   190.30448738
 C     16   6   1     2.873937354489   113.78727680   335.84791293
 C     17  16   6     2.967531962386   107.36540258   341.52266407
 C     18  17  16     2.934556680803   104.57825232   345.91841647
 C     16   6   1     2.816959926610    17.11454606   256.20030554
 H     16   6   1     2.075776207002    91.50284474    97.34946613
 H     16   6   1     2.045273912814   113.29204733   206.47375084
 H     17  16   6     1.998915824447   110.72537187   217.78845155
 H     17  16   6     2.103376394412   112.81201978   103.44290714
 H     18  17  16     2.021388734067   111.34484456   229.40692261
 H     18  17  16     2.116999386121   112.88048976    99.32656473
 H     19  18  17     2.024830750254   102.47746077   263.11886217
 H     19  18  17     2.058847733630   112.62271808   145.80248672
 H     20  16   6     2.025800517948   111.44325616   238.53900439
 H     20  16   6     2.082817705277   112.35120899     4.15049028
 C     13   4   3     6.420454043061   106.69374835   177.41694663
 C     31  13   4     2.948093902719    90.07458690   182.83591543
 C     32  31  13     2.919366951550   102.36762158   231.77315077
 C     33  32  31     2.965906956170   114.03899576     1.24919510
 C     34  33  32     2.963497901671   103.94381523     6.02031561
 H     31  13   4     2.061101346104    15.14314723   356.59488214
 H     31  13   4     2.000165984120   117.35813763   291.80809108
 H     32  31  13     2.079815103898    99.50725952   116.46767431
 H     32  31  13     2.094273588277   111.55862625   359.57111566
 H     33  32  31     2.107447121022   105.71367487   234.58182009
 H     33  32  31     2.088809959629   109.64552393   126.23665472
 H     34  33  32     2.118685566704   110.09927953   246.50413789
 H     34  33  32     2.073280196562   111.28226961   127.66274953
 H     35  34  33     2.064823076638   106.10400893   230.41915370
 H     35  34  33     2.039854106621   107.96070107   105.00323998
 C     29  20  16     6.315446645213   144.92407044   181.84385102
 C     46  29  20     2.894675558742    96.87282676   125.31548074
 C     47  46  29     2.967411622072   107.43244052   285.11790592
 C     48  47  46     2.903605866998   107.52149097   340.78674350
 C     46  29  20     2.876235188143    76.00544229    21.40025360
 H     46  29  20     2.085045410070    46.19823754   238.54235981
 H     46  29  20     1.991398385153   141.37503832   272.07644706
 H     47  46  29     2.095978051478   105.68089519   162.99363576
 H     47  46  29     2.061534450681   116.07839384    52.80757440
 H     48  47  46     1.955661132807   113.31184406   212.68226273
 H     48  47  46     2.054420005618   107.12218764    98.67892691
 H     49  48  47     2.005960090737   106.10333468   265.69620725
 H     49  48  47     2.015727560734   119.10838265   145.79720823
 H     50  46  29     2.097596008653   108.78725605   233.34043163
 H     50  46  29     2.057025705738   112.24851776   346.67328621
 C     14   5   4     5.822258178891   147.26052267    19.57629111
 C     61  14   5     2.917286714958    81.02262848     0.99886408
 C     62  61  14     2.950455017825   103.01955171    91.12023873
 C     63  62  61     3.004426842131   109.84302343   342.57493174
 C     61  14   5     2.846720479706    79.09681269   114.53827668
 H     61  14   5     2.025271611316   156.32516401   246.01569087
 H     61  14   5     1.969943193266    54.14196600   239.39644065
 H     62  61  14     2.079042305492   107.55928301   328.51642822
 H     62  61  14     2.048762953073   105.06447974   210.41036549
 H     63  62  61     2.095552065650   113.37441293   225.13744224
 H     63  62  61     2.052246061594   106.62785212   106.08814845
 H     64  63  62     2.084103210186   106.90615734   252.27771703
 H     64  63  62     2.010050443146   117.82262758   131.38690169
 H     65  61  14     2.072935683400   108.72187185    33.12752805
 H     65  61  14     2.109902712450   106.33679095   156.93699093
 C     71  63  62     9.671927764345   109.91815910    84.17337598
 C     76  71  63     2.867780043065    23.36522041    36.16969895
 C     77  76  71     2.902683316102   107.25908192   358.94438732
 C     78  77  76     2.916858246790   106.02980221   341.06377379
 C     76  71  63     2.872694516966    87.89192771   239.17153878
 H     76  71  63     2.072935683400   109.27588332   125.93264762
 H     76  71  63     2.078612848896   128.91211811   354.89201759
 H     77  76  71     2.149309076071   112.40944925   236.22915028
 H     77  76  71     2.046321249529   109.50920269   124.66847873
 H     78  77  76     2.053202880544   115.75947298   226.78225300
 H     78  77  76     2.006583073543   106.27171834    96.49285034
 H     79  78  77     2.099042597419   113.32675089   243.42522451
 H     79  78  77     2.016790241184   101.32176945   131.79475697
 H     80  76  71     2.142486119586   107.57793740   106.91783141
 H     80  76  71     2.089750037395   116.46610274   230.32786362

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
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  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
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  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
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  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     85424
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    156098
          la=0 lb=0:  29738 shell pairs
          la=1 lb=0:  26857 shell pairs
          la=1 lb=1:   6140 shell pairs
          la=2 lb=0:   9973 shell pairs
          la=2 lb=1:   4447 shell pairs
          la=2 lb=2:    833 shell pairs
          la=3 lb=0:   4540 shell pairs
          la=3 lb=1:   2020 shell pairs
          la=3 lb=2:    712 shell pairs
          la=3 lb=3:    164 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3015.467698679162 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.9 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3015.4676986792 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        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      .... 1
 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                        ... 5.766e-05
Time for diagonalization                   ...    0.277 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.521 sec

Time for model grid setup =    0.914 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    46603
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    94885
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   204385
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.094 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4763611150   0.000000000000 0.03300205  0.00042538  0.2186666 0.7000
  1  -1170.1014869877  -0.625125872754 0.02704012  0.00034161  0.1628306 0.7000
                               ***Turning on DIIS***
  2  -1170.4713780831  -0.369891095329 0.01988315  0.00022895  0.1207503 0.7000
  3  -1174.8214405856  -4.350062502568 0.04975474  0.00050137  0.0891478 0.0000
  4  -1171.0222292028   3.799211382855 0.00474859  0.00008929  0.0075800 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.25517715  -0.2329479489  0.000940  0.000940  0.002293  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23034257   0.0248345800  0.000295  0.000428  0.002553  0.000037
  7  -1171.23047073  -0.0001281547  0.000135  0.000292  0.000997  0.000014
  8  -1171.23049059  -0.0000198630  0.000041  0.000041  0.000285  0.000004
  9  -1171.23049183  -0.0000012433  0.000009  0.000009  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.500353833 Eh
New exchange energy                            =   -177.500394143 Eh
Exchange energy change after final integration =     -0.000040310 Eh
Total energy after final integration           =  -1171.230532142 Eh
Final COS-X integration done in                =    44.724 sec

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -1171.23053214 Eh          -31870.80306 eV

Components:
Nuclear Repulsion  :         3015.46769868 Eh           82055.04768 eV
Electronic Energy  :        -4186.69823082 Eh         -113925.85074 eV
One Electron Energy:        -7583.85648544 Eh         -206367.22648 eV
Two Electron Energy:         3397.15825462 Eh           92441.37574 eV
Max COSX asymmetry :            0.00000576 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.59843655 Eh          -63718.13283 eV
Kinetic Energy     :         1170.36790441 Eh           31847.32977 eV
Virial Ratio       :            2.00073706


---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...    9.8862e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1609e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3757e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7886e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (MyMol.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -11.220554      -305.3268 
   1   2.0000     -11.219755      -305.3051 
   2   2.0000     -11.219432      -305.2963 
   3   2.0000     -11.217556      -305.2452 
   4   2.0000     -11.214539      -305.1631 
   5   2.0000     -11.213612      -305.1379 
   6   2.0000     -11.213340      -305.1305 
   7   2.0000     -11.213235      -305.1276 
   8   2.0000     -11.213051      -305.1226 
   9   2.0000     -11.212308      -305.1024 
  10   2.0000     -11.211276      -305.0743 
  11   2.0000     -11.211131      -305.0704 
  12   2.0000     -11.210753      -305.0601 
  13   2.0000     -11.210749      -305.0600 
  14   2.0000     -11.210102      -305.0424 
  15   2.0000     -11.209967      -305.0387 
  16   2.0000     -11.209659      -305.0303 
  17   2.0000     -11.209538      -305.0270 
  18   2.0000     -11.208687      -305.0039 
  19   2.0000     -11.208228      -304.9914 
  20   2.0000     -11.207971      -304.9844 
  21   2.0000     -11.207791      -304.9795 
  22   2.0000     -11.206961      -304.9569 
  23   2.0000     -11.206031      -304.9316 
  24   2.0000     -11.204950      -304.9022 
  25   2.0000     -11.204855      -304.8996 
  26   2.0000     -11.203542      -304.8639 
  27   2.0000     -11.201764      -304.8155 
  28   2.0000     -11.201571      -304.8102 
  29   2.0000     -11.193461      -304.5896 
  30   2.0000      -1.111115       -30.2350 
  31   2.0000      -1.107479       -30.1360 
  32   2.0000      -1.105662       -30.0866 
  33   2.0000      -1.104155       -30.0456 
  34   2.0000      -1.100694       -29.9514 
  35   2.0000      -1.093997       -29.7692 
  36   2.0000      -0.969966       -26.3941 
  37   2.0000      -0.967721       -26.3330 
  38   2.0000      -0.966121       -26.2895 
  39   2.0000      -0.963167       -26.2091 
  40   2.0000      -0.962237       -26.1838 
  41   2.0000      -0.959113       -26.0988 
  42   2.0000      -0.955729       -26.0067 
  43   2.0000      -0.955323       -25.9957 
  44   2.0000      -0.952830       -25.9278 
  45   2.0000      -0.952041       -25.9064 
  46   2.0000      -0.947949       -25.7950 
  47   2.0000      -0.946110       -25.7450 
  48   2.0000      -0.788068       -21.4444 
  49   2.0000      -0.778309       -21.1789 
  50   2.0000      -0.775562       -21.1041 
  51   2.0000      -0.773103       -21.0372 
  52   2.0000      -0.770811       -20.9748 
  53   2.0000      -0.767996       -20.8982 
  54   2.0000      -0.766817       -20.8662 
  55   2.0000      -0.764331       -20.7985 
  56   2.0000      -0.763727       -20.7821 
  57   2.0000      -0.762256       -20.7420 
  58   2.0000      -0.761515       -20.7219 
  59   2.0000      -0.757522       -20.6132 
  60   2.0000      -0.670055       -18.2331 
  61   2.0000      -0.661088       -17.9891 
  62   2.0000      -0.659336       -17.9415 
  63   2.0000      -0.653329       -17.7780 
  64   2.0000      -0.650263       -17.6946 
  65   2.0000      -0.645228       -17.5576 
  66   2.0000      -0.642403       -17.4807 
  67   2.0000      -0.636856       -17.3297 
  68   2.0000      -0.635395       -17.2900 
  69   2.0000      -0.632029       -17.1984 
  70   2.0000      -0.625284       -17.0148 
  71   2.0000      -0.621408       -16.9094 
  72   2.0000      -0.589592       -16.0436 
  73   2.0000      -0.584206       -15.8970 
  74   2.0000      -0.579459       -15.7679 
  75   2.0000      -0.578551       -15.7432 
  76   2.0000      -0.574606       -15.6358 
  77   2.0000      -0.571952       -15.5636 
  78   2.0000      -0.567825       -15.4513 
  79   2.0000      -0.565619       -15.3913 
  80   2.0000      -0.564806       -15.3692 
  81   2.0000      -0.560648       -15.2560 
  82   2.0000      -0.558194       -15.1892 
  83   2.0000      -0.554781       -15.0964 
  84   2.0000      -0.497839       -13.5469 
  85   2.0000      -0.488146       -13.2831 
  86   2.0000      -0.486002       -13.2248 
  87   2.0000      -0.482937       -13.1414 
  88   2.0000      -0.482575       -13.1315 
  89   2.0000      -0.481193       -13.0939 
  90   2.0000      -0.478655       -13.0249 
  91   2.0000      -0.476734       -12.9726 
  92   2.0000      -0.475577       -12.9411 
  93   2.0000      -0.473821       -12.8933 
  94   2.0000      -0.472687       -12.8625 
  95   2.0000      -0.471164       -12.8210 
  96   2.0000      -0.469611       -12.7788 
  97   2.0000      -0.467645       -12.7253 
  98   2.0000      -0.465734       -12.6733 
  99   2.0000      -0.464338       -12.6353 
 100   2.0000      -0.460863       -12.5407 
 101   2.0000      -0.458151       -12.4669 
 102   2.0000      -0.458003       -12.4629 
 103   2.0000      -0.457229       -12.4418 
 104   2.0000      -0.456107       -12.4113 
 105   2.0000      -0.455753       -12.4017 
 106   2.0000      -0.451572       -12.2879 
 107   2.0000      -0.450962       -12.2713 
 108   2.0000      -0.446273       -12.1437 
 109   2.0000      -0.446168       -12.1408 
 110   2.0000      -0.445389       -12.1197 
 111   2.0000      -0.443188       -12.0598 
 112   2.0000      -0.440526       -11.9873 
 113   2.0000      -0.438976       -11.9451 
 114   2.0000      -0.438594       -11.9347 
 115   2.0000      -0.437447       -11.9035 
 116   2.0000      -0.433145       -11.7865 
 117   2.0000      -0.430227       -11.7071 
 118   2.0000      -0.428624       -11.6635 
 119   2.0000      -0.427267       -11.6265 
 120   0.0000       0.111566         3.0359 
 121   0.0000       0.123182         3.3519 
 122   0.0000       0.132427         3.6035 
 123   0.0000       0.134283         3.6540 
 124   0.0000       0.135634         3.6908 
 125   0.0000       0.145781         3.9669 
 126   0.0000       0.149705         4.0737 
 127   0.0000       0.150953         4.1076 
 128   0.0000       0.155645         4.2353 
 129   0.0000       0.159170         4.3312 
 130   0.0000       0.160314         4.3624 
 131   0.0000       0.163602         4.4518 
 132   0.0000       0.169534         4.6133 
 133   0.0000       0.173098         4.7102 
 134   0.0000       0.174470         4.7476 
 135   0.0000       0.174984         4.7616 
 136   0.0000       0.181134         4.9289 
 137   0.0000       0.185691         5.0529 
 138   0.0000       0.188273         5.1232 
 139   0.0000       0.190841         5.1931 
 140   0.0000       0.192648         5.2422 
 141   0.0000       0.194195         5.2843 
 142   0.0000       0.196810         5.3555 
 143   0.0000       0.198976         5.4144 
 144   0.0000       0.203205         5.5295 
 145   0.0000       0.205697         5.5973 
 146   0.0000       0.208320         5.6687 
 147   0.0000       0.209630         5.7043 
 148   0.0000       0.215203         5.8560 
 149   0.0000       0.217750         5.9253 
 150   0.0000       0.218302         5.9403 
 151   0.0000       0.221708         6.0330 
 152   0.0000       0.224369         6.1054 
 153   0.0000       0.228669         6.2224 
 154   0.0000       0.231662         6.3039 
 155   0.0000       0.237112         6.4521 
 156   0.0000       0.242600         6.6015 
 157   0.0000       0.245595         6.6830 
 158   0.0000       0.248620         6.7653 
 159   0.0000       0.249401         6.7865 
 160   0.0000       0.253100         6.8872 
 161   0.0000       0.255856         6.9622 
 162   0.0000       0.258970         7.0469 
 163   0.0000       0.262746         7.1497 
 164   0.0000       0.266394         7.2489 
 165   0.0000       0.269750         7.3403 
 166   0.0000       0.270612         7.3637 
 167   0.0000       0.271875         7.3981 
 168   0.0000       0.273039         7.4298 
 169   0.0000       0.275296         7.4912 
 170   0.0000       0.279531         7.6064 
 171   0.0000       0.280366         7.6292 
 172   0.0000       0.281242         7.6530 
 173   0.0000       0.285439         7.7672 
 174   0.0000       0.288009         7.8371 
 175   0.0000       0.288330         7.8459 
 176   0.0000       0.289028         7.8649 
 177   0.0000       0.290234         7.8977 
 178   0.0000       0.292768         7.9666 
 179   0.0000       0.297518         8.0959 
 180   0.0000       0.299577         8.1519 
 181   0.0000       0.302586         8.2338 
 182   0.0000       0.305262         8.3066 
 183   0.0000       0.306451         8.3389 
 184   0.0000       0.307901         8.3784 
 185   0.0000       0.312553         8.5050 
 186   0.0000       0.318530         8.6676 
 187   0.0000       0.320928         8.7329 
 188   0.0000       0.324076         8.8186 
 189   0.0000       0.326016         8.8714 
 190   0.0000       0.327806         8.9201 
 191   0.0000       0.329061         8.9542 
 192   0.0000       0.332208         9.0398 
 193   0.0000       0.334006         9.0888 
 194   0.0000       0.336297         9.1511 
 195   0.0000       0.336972         9.1695 
 196   0.0000       0.345171         9.3926 
 197   0.0000       0.346385         9.4256 
 198   0.0000       0.349737         9.5168 
 199   0.0000       0.352177         9.5832 
 200   0.0000       0.353509         9.6195 
 201   0.0000       0.357814         9.7366 
 202   0.0000       0.361054         9.8248 
 203   0.0000       0.365289         9.9400 
 204   0.0000       0.365695         9.9511 
 205   0.0000       0.370778        10.0894 
 206   0.0000       0.373289        10.1577 
 207   0.0000       0.376750        10.2519 
 208   0.0000       0.378279        10.2935 
 209   0.0000       0.382448        10.4069 
 210   0.0000       0.387400        10.5417 
 211   0.0000       0.388727        10.5778 
 212   0.0000       0.391020        10.6402 
 213   0.0000       0.395289        10.7564 
 214   0.0000       0.397582        10.8188 
 215   0.0000       0.401120        10.9150 
 216   0.0000       0.404232        10.9997 
 217   0.0000       0.407658        11.0929 
 218   0.0000       0.412007        11.2113 
 219   0.0000       0.414189        11.2707 
 220   0.0000       0.417383        11.3576 
 221   0.0000       0.421625        11.4730 
 222   0.0000       0.424501        11.5513 
 223   0.0000       0.433922        11.8076 
 224   0.0000       0.437344        11.9007 
 225   0.0000       0.439150        11.9499 
 226   0.0000       0.440341        11.9823 
 227   0.0000       0.444863        12.1053 
 228   0.0000       0.446408        12.1474 
 229   0.0000       0.454065        12.3557 
 230   0.0000       0.458669        12.4810 
 231   0.0000       0.462185        12.5767 
 232   0.0000       0.463871        12.6226 
 233   0.0000       0.466256        12.6875 
 234   0.0000       0.470808        12.8113 
 235   0.0000       0.477687        12.9985 
 236   0.0000       0.479302        13.0425 
 237   0.0000       0.485892        13.2218 
 238   0.0000       0.491534        13.3753 
 239   0.0000       0.493215        13.4211 
 240   0.0000       0.496636        13.5142 
 241   0.0000       0.499694        13.5974 
 242   0.0000       0.505759        13.7624 
 243   0.0000       0.506927        13.7942 
 244   0.0000       0.513267        13.9667 
 245   0.0000       0.515988        14.0407 
 246   0.0000       0.520153        14.1541 
 247   0.0000       0.523549        14.2465 
 248   0.0000       0.524328        14.2677 
 249   0.0000       0.524851        14.2819 
 250   0.0000       0.532959        14.5026 
 251   0.0000       0.534084        14.5332 
 252   0.0000       0.536553        14.6004 
 253   0.0000       0.537021        14.6131 
 254   0.0000       0.544898        14.8274 
 255   0.0000       0.545920        14.8552 
 256   0.0000       0.548375        14.9221 
 257   0.0000       0.551430        15.0052 
 258   0.0000       0.554336        15.0842 
 259   0.0000       0.556530        15.1440 
 260   0.0000       0.558626        15.2010 
 261   0.0000       0.561375        15.2758 
 262   0.0000       0.563149        15.3241 
 263   0.0000       0.567423        15.4404 
 264   0.0000       0.571123        15.5410 
 265   0.0000       0.572552        15.5799 
 266   0.0000       0.576128        15.6772 
 267   0.0000       0.577879        15.7249 
 268   0.0000       0.579111        15.7584 
 269   0.0000       0.581445        15.8219 
 270   0.0000       0.581638        15.8272 
 271   0.0000       0.582940        15.8626 
 272   0.0000       0.584182        15.8964 
 273   0.0000       0.587561        15.9884 
 274   0.0000       0.589046        16.0287 
 275   0.0000       0.592128        16.1126 
 276   0.0000       0.593714        16.1558 
 277   0.0000       0.594536        16.1781 
 278   0.0000       0.596813        16.2401 
 279   0.0000       0.597727        16.2650 
 280   0.0000       0.599513        16.3136 
 281   0.0000       0.601991        16.3810 
 282   0.0000       0.602900        16.4057 
 283   0.0000       0.606884        16.5142 
 284   0.0000       0.608418        16.5559 
 285   0.0000       0.609414        16.5830 
 286   0.0000       0.610280        16.6066 
 287   0.0000       0.614384        16.7182 
 288   0.0000       0.617028        16.7902 
 289   0.0000       0.619692        16.8627 
 290   0.0000       0.620370        16.8811 
 291   0.0000       0.621809        16.9203 
 292   0.0000       0.623728        16.9725 
 293   0.0000       0.627267        17.0688 
 294   0.0000       0.628576        17.1044 
 295   0.0000       0.630546        17.1580 
 296   0.0000       0.633343        17.2341 
 297   0.0000       0.636888        17.3306 
 298   0.0000       0.638391        17.3715 
 299   0.0000       0.641552        17.4575 
 300   0.0000       0.641821        17.4648 
 301   0.0000       0.645836        17.5741 
 302   0.0000       0.647369        17.6158 
 303   0.0000       0.648837        17.6557 
 304   0.0000       0.651346        17.7240 
 305   0.0000       0.652396        17.7526 
 306   0.0000       0.656908        17.8754 
 307   0.0000       0.659070        17.9342 
 308   0.0000       0.663010        18.0414 
 309   0.0000       0.668102        18.1800 
 310   0.0000       0.670259        18.2387 
 311   0.0000       0.673568        18.3287 
 312   0.0000       0.675426        18.3793 
 313   0.0000       0.679705        18.4957 
 314   0.0000       0.680823        18.5261 
 315   0.0000       0.681886        18.5551 
 316   0.0000       0.683413        18.5966 
 317   0.0000       0.686849        18.6901 
 318   0.0000       0.687393        18.7049 
 319   0.0000       0.693708        18.8767 
 320   0.0000       0.696982        18.9659 
 321   0.0000       0.698972        19.0200 
 322   0.0000       0.702096        19.1050 
 323   0.0000       0.704115        19.1599 
 324   0.0000       0.705140        19.1878 
 325   0.0000       0.708190        19.2708 
 326   0.0000       0.711224        19.3534 
 327   0.0000       0.714267        19.4362 
 328   0.0000       0.715749        19.4765 
 329   0.0000       0.718373        19.5479 
 330   0.0000       0.718880        19.5617 
 331   0.0000       0.721779        19.6406 
 332   0.0000       0.724119        19.7043 
 333   0.0000       0.726937        19.7810 
 334   0.0000       0.727135        19.7864 
 335   0.0000       0.732661        19.9367 
 336   0.0000       0.736496        20.0411 
 337   0.0000       0.739402        20.1201 
 338   0.0000       0.742018        20.1913 
 339   0.0000       0.744136        20.2490 
 340   0.0000       0.749486        20.3945 
 341   0.0000       0.752059        20.4646 
 342   0.0000       0.754052        20.5188 
 343   0.0000       0.758371        20.6363 
 344   0.0000       0.760433        20.6924 
 345   0.0000       0.763529        20.7767 
 346   0.0000       0.771011        20.9803 
 347   0.0000       0.772023        21.0078 
 348   0.0000       0.779579        21.2134 
 349   0.0000       0.782153        21.2835 
 350   0.0000       0.786974        21.4147 
 351   0.0000       0.789357        21.4795 
 352   0.0000       0.794490        21.6192 
 353   0.0000       0.798549        21.7296 
 354   0.0000       0.799647        21.7595 
 355   0.0000       0.803104        21.8536 
 356   0.0000       0.807444        21.9717 
 357   0.0000       0.808729        22.0066 
 358   0.0000       0.816746        22.2248 
 359   0.0000       0.822818        22.3900 
 360   0.0000       0.826728        22.4964 
 361   0.0000       0.829869        22.5819 
 362   0.0000       0.836809        22.7707 
 363   0.0000       0.840931        22.8829 
 364   0.0000       0.841917        22.9097 
 365   0.0000       0.848129        23.0788 
 366   0.0000       0.856416        23.3043 
 367   0.0000       0.860378        23.4121 
 368   0.0000       0.862583        23.4721 
 369   0.0000       0.868733        23.6394 
 370   0.0000       0.872949        23.7542 
 371   0.0000       0.874585        23.7987 
 372   0.0000       0.878496        23.9051 
 373   0.0000       0.880586        23.9620 
 374   0.0000       0.884309        24.0633 
 375   0.0000       0.888333        24.1728 
 376   0.0000       0.894818        24.3492 
 377   0.0000       0.902380        24.5550 
 378   0.0000       0.905122        24.6296 
 379   0.0000       0.911881        24.8136 
 380   0.0000       0.919131        25.0108 
 381   0.0000       0.930096        25.3092 
 382   0.0000       0.935855        25.4659 
 383   0.0000       0.940639        25.5961 
 384   0.0000       0.941992        25.6329 
 385   0.0000       0.954675        25.9780 
 386   0.0000       0.957396        26.0521 
 387   0.0000       0.961032        26.1510 
 388   0.0000       0.968513        26.3546 
 389   0.0000       0.974082        26.5061 
 390   0.0000       0.990307        26.9476 
 391   0.0000       0.994112        27.0512 
 392   0.0000       1.002667        27.2840 
 393   0.0000       1.008307        27.4374 
 394   0.0000       1.023898        27.8617 
 395   0.0000       1.046747        28.4834 
 396   0.0000       1.047738        28.5104 
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 1077   0.0000       4.165592       113.3515 
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 1080   0.0000       4.178381       113.6995 
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 1188   0.0000       4.778277       130.0235 
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 1197   0.0000       4.849967       131.9743 
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 1204   0.0000       4.925285       134.0238 
 1205   0.0000       4.939600       134.4134 
 1206   0.0000       4.953587       134.7940 
 1207   0.0000       4.972063       135.2967 
 1208   0.0000       5.011880       136.3802 
 1209   0.0000       5.017528       136.5339 
 1210   0.0000       5.020015       136.6015 
 1211   0.0000       5.030562       136.8885 
 1212   0.0000       5.058374       137.6453 
 1213   0.0000       5.064620       137.8153 
 1214   0.0000       5.096395       138.6800 
 1215   0.0000       5.104153       138.8911 
 1216   0.0000       5.110806       139.0721 
 1217   0.0000       5.113305       139.1401 
 1218   0.0000       5.120813       139.3444 
 1219   0.0000       5.125160       139.4627 
 1220   0.0000       5.136730       139.7775 
 1221   0.0000       5.148027       140.0849 
 1222   0.0000       5.153587       140.2362 
 1223   0.0000       5.156489       140.3152 
 1224   0.0000       5.174845       140.8147 
 1225   0.0000       5.195481       141.3762 
 1226   0.0000       5.209231       141.7504 
 1227   0.0000       5.230357       142.3253 
 1228   0.0000       5.236561       142.4941 
 1229   0.0000       5.239484       142.5736 
 1230   0.0000       5.246865       142.7745 
 1231   0.0000       5.256601       143.0394 
 1232   0.0000       5.264556       143.2558 
 1233   0.0000       5.267345       143.3317 
 1234   0.0000       5.272541       143.4731 
 1235   0.0000       5.273030       143.4864 
 1236   0.0000       5.276659       143.5852 
 1237   0.0000       5.284305       143.7933 
 1238   0.0000       5.285847       143.8352 
 1239   0.0000       5.293068       144.0317 
 1240   0.0000       5.304678       144.3476 
 1241   0.0000       5.315687       144.6472 
 1242   0.0000       5.321162       144.7962 
 1243   0.0000       5.337848       145.2502 
 1244   0.0000       5.350050       145.5823 
 1245   0.0000       5.363911       145.9594 
 1246   0.0000       5.374414       146.2452 
 1247   0.0000       5.377867       146.3392 
 1248   0.0000       5.389736       146.6622 
 1249   0.0000       5.395210       146.8111 
 1250   0.0000       5.402229       147.0021 
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 1253   0.0000       5.412205       147.2736 
 1254   0.0000       5.425526       147.6361 
 1255   0.0000       5.432518       147.8263 
 1256   0.0000       5.436337       147.9303 
 1257   0.0000       5.441004       148.0572 
 1258   0.0000       5.471330       148.8825 
 1259   0.0000       5.474178       148.9600 
 1260   0.0000      23.308169       634.2475 
 1261   0.0000      23.349244       635.3652 
 1262   0.0000      23.354000       635.4946 
 1263   0.0000      23.364029       635.7676 
 1264   0.0000      23.403834       636.8507 
 1265   0.0000      23.417493       637.2224 
 1266   0.0000      23.522089       640.0686 
 1267   0.0000      23.542866       640.6339 
 1268   0.0000      23.558848       641.0689 
 1269   0.0000      23.586449       641.8199 
 1270   0.0000      23.590220       641.9225 
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 1273   0.0000      23.617486       642.6645 
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 1277   0.0000      23.655217       643.6912 
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 1283   0.0000      23.715103       645.3208 
 1284   0.0000      23.717900       645.3969 
 1285   0.0000      23.745797       646.1560 
 1286   0.0000      23.748186       646.2210 
 1287   0.0000      23.760452       646.5548 
 1288   0.0000      23.801195       647.6634 
 1289   0.0000      23.807929       647.8467 

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.182246
   1 C :   -0.190126
   2 C :   -0.177509
   3 C :   -0.138623
   4 C :   -0.173289
   5 H :    0.106534
   6 H :    0.082809
   7 H :    0.090144
   8 H :    0.085887
   9 H :    0.087081
  10 H :    0.089241
  11 H :    0.083131
  12 H :    0.095237
  13 H :    0.085616
  14 H :    0.063951
  15 C :   -0.123456
  16 C :   -0.203420
  17 C :   -0.109122
  18 C :   -0.203543
  19 C :   -0.156043
  20 H :    0.090207
  21 H :    0.071595
  22 H :    0.089706
  23 H :    0.085342
  24 H :    0.083749
  25 H :    0.081831
  26 H :    0.069637
  27 H :    0.073427
  28 H :    0.074207
  29 H :    0.078330
  30 C :   -0.111351
  31 C :   -0.179887
  32 C :   -0.191911
  33 C :   -0.175709
  34 C :   -0.150282
  35 H :    0.032780
  36 H :    0.080996
  37 H :    0.080566
  38 H :    0.094831
  39 H :    0.088286
  40 H :    0.086929
  41 H :    0.089093
  42 H :    0.086192
  43 H :    0.088729
  44 H :    0.082264
  45 C :   -0.163105
  46 C :   -0.182806
  47 C :   -0.137933
  48 C :   -0.177300
  49 C :   -0.139782
  50 H :    0.082170
  51 H :    0.091051
  52 H :    0.079904
  53 H :    0.092207
  54 H :    0.093793
  55 H :    0.070764
  56 H :    0.074380
  57 H :    0.078097
  58 H :    0.065317
  59 H :    0.063987
  60 C :   -0.185745
  61 C :   -0.122613
  62 C :   -0.186224
  63 C :   -0.167857
  64 C :   -0.151891
  65 H :    0.084952
  66 H :    0.084624
  67 H :    0.046600
  68 H :    0.084685
  69 H :    0.080699
  70 H :    0.100883
  71 H :    0.076868
  72 H :    0.092705
  73 H :    0.080858
  74 H :    0.083910
  75 C :   -0.128594
  76 C :   -0.213083
  77 C :   -0.064959
  78 C :   -0.219850
  79 C :   -0.160017
  80 H :    0.077443
  81 H :    0.080189
  82 H :    0.076778
  83 H :    0.083931
  84 H :    0.044953
  85 H :    0.073483
  86 H :    0.085436
  87 H :    0.083333
  88 H :    0.080955
  89 H :    0.094996
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234318
   1 C :   -0.244978
   2 C :   -0.256885
   3 C :   -0.245162
   4 C :   -0.246086
   5 H :    0.118773
   6 H :    0.121124
   7 H :    0.114282
   8 H :    0.120226
   9 H :    0.121943
  10 H :    0.121411
  11 H :    0.121808
  12 H :    0.122998
  13 H :    0.121187
  14 H :    0.126235
  15 C :   -0.255594
  16 C :   -0.232925
  17 C :   -0.226946
  18 C :   -0.244540
  19 C :   -0.250894
  20 H :    0.126025
  21 H :    0.128674
  22 H :    0.114751
  23 H :    0.124289
  24 H :    0.115064
  25 H :    0.125658
  26 H :    0.116856
  27 H :    0.114676
  28 H :    0.120485
  29 H :    0.123427
  30 C :   -0.238138
  31 C :   -0.243532
  32 C :   -0.251899
  33 C :   -0.233373
  34 C :   -0.231563
  35 H :    0.123858
  36 H :    0.112036
  37 H :    0.124823
  38 H :    0.116635
  39 H :    0.122695
  40 H :    0.120301
  41 H :    0.121260
  42 H :    0.117423
  43 H :    0.121974
  44 H :    0.117290
  45 C :   -0.245314
  46 C :   -0.229865
  47 C :   -0.227726
  48 C :   -0.229298
  49 C :   -0.235603
  50 H :    0.121283
  51 H :    0.113101
  52 H :    0.122458
  53 H :    0.116928
  54 H :    0.106447
  55 H :    0.121174
  56 H :    0.116361
  57 H :    0.117759
  58 H :    0.126785
  59 H :    0.122650
  60 C :   -0.255918
  61 C :   -0.236012
  62 C :   -0.235291
  63 C :   -0.225213
  64 C :   -0.245564
  65 H :    0.117250
  66 H :    0.113073
  67 H :    0.119554
  68 H :    0.119060
  69 H :    0.122536
  70 H :    0.120430
  71 H :    0.117992
  72 H :    0.112321
  73 H :    0.122406
  74 H :    0.129440
  75 C :   -0.257887
  76 C :   -0.251254
  77 C :   -0.241195
  78 C :   -0.232612
  79 C :   -0.231329
  80 H :    0.123519
  81 H :    0.124372
  82 H :    0.123964
  83 H :    0.118292
  84 H :    0.129965
  85 H :    0.119161
  86 H :    0.116637
  87 H :    0.114892
  88 H :    0.128289
  89 H :    0.120628

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.797369  s :     2.797369
      pz      :     1.011653  p :     3.026639
      px      :     1.001136
      py      :     1.013851
      dz2     :     0.089772  d :     0.373208
      dxz     :     0.063283
      dyz     :     0.038320
      dx2y2   :     0.099902
      dxy     :     0.081930
      f0      :     0.005637  f :     0.037102
      f+1     :     0.003613
      f-1     :     0.001938
      f+2     :     0.005529
      f-2     :     0.007033
      f+3     :     0.007051
      f-3     :     0.006301
  1 C s       :     2.780019  s :     2.780019
      pz      :     1.021733  p :     3.033081
      px      :     0.993654
      py      :     1.017694
      dz2     :     0.048620  d :     0.392692
      dxz     :     0.105614
      dyz     :     0.078444
      dx2y2   :     0.066900
      dxy     :     0.093113
      f0      :     0.004161  f :     0.039187
      f+1     :     0.004897
      f-1     :     0.007149
      f+2     :     0.004235
      f-2     :     0.005765
      f+3     :     0.005641
      f-3     :     0.007338
  2 C s       :     2.770768  s :     2.770768
      pz      :     1.016055  p :     3.030189
      px      :     1.002366
      py      :     1.011768
      dz2     :     0.095809  d :     0.413709
      dxz     :     0.081512
      dyz     :     0.040316
      dx2y2   :     0.098505
      dxy     :     0.097568
      f0      :     0.004319  f :     0.042219
      f+1     :     0.005643
      f-1     :     0.003950
      f+2     :     0.008260
      f-2     :     0.005121
      f+3     :     0.007019
      f-3     :     0.007906
  3 C s       :     2.770228  s :     2.770228
      pz      :     1.011323  p :     3.042122
      px      :     1.018601
      py      :     1.012198
      dz2     :     0.075526  d :     0.392006
      dxz     :     0.088127
      dyz     :     0.060283
      dx2y2   :     0.086670
      dxy     :     0.081401
      f0      :     0.004794  f :     0.040806
      f+1     :     0.006035
      f-1     :     0.004857
      f+2     :     0.007053
      f-2     :     0.004652
      f+3     :     0.006320
      f-3     :     0.007094
  4 C s       :     2.781074  s :     2.781074
      pz      :     1.018426  p :     3.033817
      px      :     1.007135
      py      :     1.008255
      dz2     :     0.081912  d :     0.391560
      dxz     :     0.072163
      dyz     :     0.070760
      dx2y2   :     0.062183
      dxy     :     0.104542
      f0      :     0.004838  f :     0.039636
      f+1     :     0.005388
      f-1     :     0.005470
      f+2     :     0.003730
      f-2     :     0.006543
      f+3     :     0.007654
      f-3     :     0.006014
  5 H s       :     0.823917  s :     0.823917
      pz      :     0.014508  p :     0.057310
      px      :     0.011237
      py      :     0.031565
  6 H s       :     0.825466  s :     0.825466
      pz      :     0.031683  p :     0.053410
      px      :     0.011361
      py      :     0.010365
  7 H s       :     0.825259  s :     0.825259
      pz      :     0.023341  p :     0.060459
      px      :     0.021470
      py      :     0.015648
  8 H s       :     0.823116  s :     0.823116
      pz      :     0.020467  p :     0.056657
      px      :     0.019080
      py      :     0.017110
  9 H s       :     0.822316  s :     0.822316
      pz      :     0.013812  p :     0.055741
      px      :     0.014121
      py      :     0.027808
 10 H s       :     0.821380  s :     0.821380
      pz      :     0.030630  p :     0.057209
      px      :     0.013694
      py      :     0.012885
 11 H s       :     0.816928  s :     0.816928
      pz      :     0.017617  p :     0.061264
      px      :     0.014418
      py      :     0.029230
 12 H s       :     0.817083  s :     0.817083
      pz      :     0.030456  p :     0.059919
      px      :     0.016173
      py      :     0.013289
 13 H s       :     0.817676  s :     0.817676
      pz      :     0.031681  p :     0.061137
      px      :     0.015870
      py      :     0.013585
 14 H s       :     0.821359  s :     0.821359
      pz      :     0.012517  p :     0.052406
      px      :     0.018579
      py      :     0.021310
 15 C s       :     2.759280  s :     2.759280
      pz      :     1.007595  p :     3.026299
      px      :     1.000903
      py      :     1.017802
      dz2     :     0.053382  d :     0.424681
      dxz     :     0.085645
      dyz     :     0.102310
      dx2y2   :     0.096689
      dxy     :     0.086655
      f0      :     0.003669  f :     0.045333
      f+1     :     0.005430
      f-1     :     0.008774
      f+2     :     0.005814
      f-2     :     0.004777
      f+3     :     0.008037
      f-3     :     0.008832
 16 C s       :     2.773378  s :     2.773378
      pz      :     1.016638  p :     3.029294
      px      :     1.014192
      py      :     0.998464
      dz2     :     0.087132  d :     0.390762
      dxz     :     0.053931
      dyz     :     0.061057
      dx2y2   :     0.079703
      dxy     :     0.108939
      f0      :     0.005068  f :     0.039491
      f+1     :     0.004347
      f-1     :     0.002824
      f+2     :     0.006173
      f-2     :     0.006934
      f+3     :     0.006152
      f-3     :     0.007993
 17 C s       :     2.786449  s :     2.786449
      pz      :     1.016260  p :     3.022523
      px      :     1.010871
      py      :     0.995392
      dz2     :     0.074862  d :     0.379348
      dxz     :     0.046709
      dyz     :     0.098132
      dx2y2   :     0.101165
      dxy     :     0.058480
      f0      :     0.004893  f :     0.038626
      f+1     :     0.004103
      f-1     :     0.006164
      f+2     :     0.006145
      f-2     :     0.005495
      f+3     :     0.006653
      f-3     :     0.005173
 18 C s       :     2.779223  s :     2.779223
      pz      :     1.025127  p :     3.033565
      px      :     1.004816
      py      :     1.003622
      dz2     :     0.081950  d :     0.392564
      dxz     :     0.104763
      dyz     :     0.033847
      dx2y2   :     0.106760
      dxy     :     0.065244
      f0      :     0.003997  f :     0.039189
      f+1     :     0.006375
      f-1     :     0.004464
      f+2     :     0.005188
      f-2     :     0.007029
      f+3     :     0.006440
      f-3     :     0.005696
 19 C s       :     2.767764  s :     2.767764
      pz      :     1.011381  p :     3.025049
      px      :     0.996047
      py      :     1.017622
      dz2     :     0.072911  d :     0.414868
      dxz     :     0.076710
      dyz     :     0.072376
      dx2y2   :     0.081702
      dxy     :     0.111170
      f0      :     0.005328  f :     0.043213
      f+1     :     0.002890
      f-1     :     0.005757
      f+2     :     0.005129
      f-2     :     0.007476
      f+3     :     0.009006
      f-3     :     0.007628
 20 H s       :     0.817172  s :     0.817172
      pz      :     0.017581  p :     0.056803
      px      :     0.025439
      py      :     0.013782
 21 H s       :     0.811674  s :     0.811674
      pz      :     0.027134  p :     0.059652
      px      :     0.012286
      py      :     0.020232
 22 H s       :     0.820624  s :     0.820624
      pz      :     0.018117  p :     0.064625
      px      :     0.021247
      py      :     0.025260
 23 H s       :     0.820516  s :     0.820516
      pz      :     0.031507  p :     0.055195
      px      :     0.011228
      py      :     0.012460
 24 H s       :     0.822287  s :     0.822287
      pz      :     0.016292  p :     0.062649
      px      :     0.033166
      py      :     0.013190
 25 H s       :     0.819722  s :     0.819722
      pz      :     0.025117  p :     0.054620
      px      :     0.011213
      py      :     0.018290
 26 H s       :     0.820384  s :     0.820384
      pz      :     0.028102  p :     0.062760
      px      :     0.020538
      py      :     0.014120
 27 H s       :     0.826014  s :     0.826014
      pz      :     0.013081  p :     0.059310
      px      :     0.012676
      py      :     0.033553
 28 H s       :     0.817973  s :     0.817973
      pz      :     0.033165  p :     0.061541
      px      :     0.015135
      py      :     0.013242
 29 H s       :     0.820347  s :     0.820347
      pz      :     0.018110  p :     0.056226
      px      :     0.020472
      py      :     0.017644
 30 C s       :     2.778432  s :     2.778432
      pz      :     1.001155  p :     3.031742
      px      :     1.018140
      py      :     1.012447
      dz2     :     0.106932  d :     0.388906
      dxz     :     0.064407
      dyz     :     0.091445
      dx2y2   :     0.076947
      dxy     :     0.049175
      f0      :     0.005564  f :     0.039058
      f+1     :     0.008459
      f-1     :     0.008620
      f+2     :     0.003770
      f-2     :     0.005399
      f+3     :     0.005521
      f-3     :     0.001725
 31 C s       :     2.786067  s :     2.786067
      pz      :     1.008212  p :     3.033955
      px      :     1.014555
      py      :     1.011187
      dz2     :     0.080124  d :     0.383387
      dxz     :     0.086110
      dyz     :     0.069640
      dx2y2   :     0.081024
      dxy     :     0.066489
      f0      :     0.009048  f :     0.040123
      f+1     :     0.005162
      f-1     :     0.007807
      f+2     :     0.004289
      f-2     :     0.003832
      f+3     :     0.005549
      f-3     :     0.004435
 32 C s       :     2.787084  s :     2.787084
      pz      :     0.993045  p :     3.030981
      px      :     1.023603
      py      :     1.014333
      dz2     :     0.067131  d :     0.395751
      dxz     :     0.094606
      dyz     :     0.103324
      dx2y2   :     0.062461
      dxy     :     0.068229
      f0      :     0.008106  f :     0.038083
      f+1     :     0.003938
      f-1     :     0.004673
      f+2     :     0.005374
      f-2     :     0.006452
      f+3     :     0.004094
      f-3     :     0.005446
 33 C s       :     2.795324  s :     2.795324
      pz      :     1.001589  p :     3.028819
      px      :     1.014166
      py      :     1.013064
      dz2     :     0.101228  d :     0.372228
      dxz     :     0.070587
      dyz     :     0.067972
      dx2y2   :     0.103864
      dxy     :     0.028577
      f0      :     0.004929  f :     0.037001
      f+1     :     0.006888
      f-1     :     0.007989
      f+2     :     0.004526
      f-2     :     0.006407
      f+3     :     0.003332
      f-3     :     0.002930
 34 C s       :     2.786637  s :     2.786637
      pz      :     1.009718  p :     3.035499
      px      :     1.014114
      py      :     1.011666
      dz2     :     0.057982  d :     0.371621
      dxz     :     0.086967
      dyz     :     0.080301
      dx2y2   :     0.054107
      dxy     :     0.092264
      f0      :     0.005224  f :     0.037807
      f+1     :     0.005216
      f-1     :     0.006685
      f+2     :     0.005043
      f-2     :     0.005080
      f+3     :     0.003331
      f-3     :     0.007229
 35 H s       :     0.815641  s :     0.815641
      pz      :     0.013542  p :     0.060502
      px      :     0.034761
      py      :     0.012198
 36 H s       :     0.823533  s :     0.823533
      pz      :     0.015374  p :     0.064430
      px      :     0.018378
      py      :     0.030679
 37 H s       :     0.817118  s :     0.817118
      pz      :     0.014372  p :     0.058059
      px      :     0.016367
      py      :     0.027319
 38 H s       :     0.826464  s :     0.826464
      pz      :     0.016568  p :     0.056901
      px      :     0.029499
      py      :     0.010835
 39 H s       :     0.821547  s :     0.821547
      pz      :     0.017968  p :     0.055758
      px      :     0.023902
      py      :     0.013887
 40 H s       :     0.822319  s :     0.822319
      pz      :     0.018829  p :     0.057380
      px      :     0.015937
      py      :     0.022613
 41 H s       :     0.824254  s :     0.824254
      pz      :     0.011371  p :     0.054486
      px      :     0.031665
      py      :     0.011450
 42 H s       :     0.824103  s :     0.824103
      pz      :     0.011888  p :     0.058474
      px      :     0.012690
      py      :     0.033896
 43 H s       :     0.819043  s :     0.819043
      pz      :     0.022947  p :     0.058983
      px      :     0.021069
      py      :     0.014967
 44 H s       :     0.821328  s :     0.821328
      pz      :     0.014861  p :     0.061383
      px      :     0.025455
      py      :     0.021067
 45 C s       :     2.760770  s :     2.760770
      pz      :     1.020077  p :     3.033179
      px      :     0.996993
      py      :     1.016109
      dz2     :     0.060753  d :     0.409199
      dxz     :     0.100077
      dyz     :     0.083736
      dx2y2   :     0.067415
      dxy     :     0.097217
      f0      :     0.007399  f :     0.042166
      f+1     :     0.005543
      f-1     :     0.004256
      f+2     :     0.006489
      f-2     :     0.005872
      f+3     :     0.005688
      f-3     :     0.006918
 46 C s       :     2.778348  s :     2.778348
      pz      :     1.012521  p :     3.021595
      px      :     0.997182
      py      :     1.011891
      dz2     :     0.096470  d :     0.391357
      dxz     :     0.087670
      dyz     :     0.033160
      dx2y2   :     0.106662
      dxy     :     0.067396
      f0      :     0.003553  f :     0.038565
      f+1     :     0.006498
      f-1     :     0.004700
      f+2     :     0.004973
      f-2     :     0.007022
      f+3     :     0.004967
      f-3     :     0.006851
 47 C s       :     2.766036  s :     2.766036
      pz      :     1.024819  p :     3.028379
      px      :     0.994573
      py      :     1.008987
      dz2     :     0.046633  d :     0.394545
      dxz     :     0.101882
      dyz     :     0.074302
      dx2y2   :     0.078858
      dxy     :     0.092869
      f0      :     0.003120  f :     0.038766
      f+1     :     0.005263
      f-1     :     0.005925
      f+2     :     0.004372
      f-2     :     0.006100
      f+3     :     0.008048
      f-3     :     0.005939
 48 C s       :     2.765848  s :     2.765848
      pz      :     1.015983  p :     3.037471
      px      :     1.004044
      py      :     1.017444
      dz2     :     0.042552  d :     0.386607
      dxz     :     0.088301
      dyz     :     0.108518
      dx2y2   :     0.085534
      dxy     :     0.061702
      f0      :     0.003352  f :     0.039373
      f+1     :     0.006100
      f-1     :     0.006536
      f+2     :     0.005712
      f-2     :     0.004761
      f+3     :     0.005490
      f-3     :     0.007423
 49 C s       :     2.770473  s :     2.770473
      pz      :     1.010501  p :     3.020116
      px      :     0.997598
      py      :     1.012016
      dz2     :     0.097199  d :     0.405256
      dxz     :     0.073033
      dyz     :     0.059334
      dx2y2   :     0.071341
      dxy     :     0.104349
      f0      :     0.003468  f :     0.039759
      f+1     :     0.005944
      f-1     :     0.005930
      f+2     :     0.007097
      f-2     :     0.005167
      f+3     :     0.007540
      f-3     :     0.004612
 50 H s       :     0.822040  s :     0.822040
      pz      :     0.018895  p :     0.056677
      px      :     0.015471
      py      :     0.022311
 51 H s       :     0.821708  s :     0.821708
      pz      :     0.018845  p :     0.065191
      px      :     0.027793
      py      :     0.018553
 52 H s       :     0.821083  s :     0.821083
      pz      :     0.029023  p :     0.056460
      px      :     0.014007
      py      :     0.013430
 53 H s       :     0.823513  s :     0.823513
      pz      :     0.013289  p :     0.059559
      px      :     0.011756
      py      :     0.034514
 54 H s       :     0.824913  s :     0.824913
      pz      :     0.029920  p :     0.068640
      px      :     0.022940
      py      :     0.015780
 55 H s       :     0.819644  s :     0.819644
      pz      :     0.020337  p :     0.059182
      px      :     0.017337
      py      :     0.021509
 56 H s       :     0.819783  s :     0.819783
      pz      :     0.024606  p :     0.063856
      px      :     0.014053
      py      :     0.025197
 57 H s       :     0.819156  s :     0.819156
      pz      :     0.025482  p :     0.063085
      px      :     0.022877
      py      :     0.014725
 58 H s       :     0.817452  s :     0.817452
      pz      :     0.012044  p :     0.055763
      px      :     0.018096
      py      :     0.025622
 59 H s       :     0.817039  s :     0.817039
      pz      :     0.031971  p :     0.060311
      px      :     0.013077
      py      :     0.015264
 60 C s       :     2.755459  s :     2.755459
      pz      :     1.016964  p :     3.034237
      px      :     0.999357
      py      :     1.017916
      dz2     :     0.067406  d :     0.422481
      dxz     :     0.091638
      dyz     :     0.094621
      dx2y2   :     0.067593
      dxy     :     0.101224
      f0      :     0.007602  f :     0.043741
      f+1     :     0.005441
      f-1     :     0.005137
      f+2     :     0.006203
      f-2     :     0.006212
      f+3     :     0.005487
      f-3     :     0.007658
 61 C s       :     2.779119  s :     2.779119
      pz      :     1.016567  p :     3.034615
      px      :     1.001920
      py      :     1.016128
      dz2     :     0.094268  d :     0.382366
      dxz     :     0.082377
      dyz     :     0.042747
      dx2y2   :     0.089774
      dxy     :     0.073200
      f0      :     0.003538  f :     0.039912
      f+1     :     0.006260
      f-1     :     0.005488
      f+2     :     0.007377
      f-2     :     0.006160
      f+3     :     0.004840
      f-3     :     0.006249
 62 C s       :     2.788895  s :     2.788895
      pz      :     1.016404  p :     3.033062
      px      :     1.001014
      py      :     1.015644
      dz2     :     0.051132  d :     0.376824
      dxz     :     0.095164
      dyz     :     0.066444
      dx2y2   :     0.089520
      dxy     :     0.074564
      f0      :     0.003737  f :     0.036510
      f+1     :     0.006010
      f-1     :     0.004043
      f+2     :     0.005295
      f-2     :     0.004640
      f+3     :     0.006840
      f-3     :     0.005945
 63 C s       :     2.783739  s :     2.783739
      pz      :     1.016201  p :     3.032870
      px      :     1.009927
      py      :     1.006742
      dz2     :     0.055365  d :     0.371017
      dxz     :     0.096604
      dyz     :     0.069298
      dx2y2   :     0.076236
      dxy     :     0.073514
      f0      :     0.003793  f :     0.037587
      f+1     :     0.007070
      f-1     :     0.004673
      f+2     :     0.004969
      f-2     :     0.004531
      f+3     :     0.007094
      f-3     :     0.005457
 64 C s       :     2.773863  s :     2.773863
      pz      :     1.007167  p :     3.024420
      px      :     1.006455
      py      :     1.010798
      dz2     :     0.100737  d :     0.404621
      dxz     :     0.072001
      dyz     :     0.035602
      dx2y2   :     0.109901
      dxy     :     0.086380
      f0      :     0.004571  f :     0.042659
      f+1     :     0.004496
      f-1     :     0.004203
      f+2     :     0.008677
      f-2     :     0.006811
      f+3     :     0.006669
      f-3     :     0.007231
 65 H s       :     0.821311  s :     0.821311
      pz      :     0.020156  p :     0.061439
      px      :     0.018536
      py      :     0.022747
 66 H s       :     0.820118  s :     0.820118
      pz      :     0.019906  p :     0.066809
      px      :     0.026440
      py      :     0.020463
 67 H s       :     0.820578  s :     0.820578
      pz      :     0.030746  p :     0.059868
      px      :     0.013437
      py      :     0.015685
 68 H s       :     0.820749  s :     0.820749
      pz      :     0.013377  p :     0.060191
      px      :     0.014649
      py      :     0.032165
 69 H s       :     0.820663  s :     0.820663
      pz      :     0.024928  p :     0.056801
      px      :     0.018838
      py      :     0.013035
 70 H s       :     0.818092  s :     0.818092
      pz      :     0.016136  p :     0.061479
      px      :     0.015287
      py      :     0.030055
 71 H s       :     0.824710  s :     0.824710
      pz      :     0.018066  p :     0.057298
      px      :     0.015037
      py      :     0.024195
 72 H s       :     0.823544  s :     0.823544
      pz      :     0.030101  p :     0.064135
      px      :     0.020013
      py      :     0.014022
 73 H s       :     0.820187  s :     0.820187
      pz      :     0.013534  p :     0.057408
      px      :     0.013551
      py      :     0.030323
 74 H s       :     0.816305  s :     0.816305
      pz      :     0.031050  p :     0.054256
      px      :     0.011441
      py      :     0.011765
 75 C s       :     2.769123  s :     2.769123
      pz      :     1.000219  p :     3.024575
      px      :     1.008954
      py      :     1.015402
      dz2     :     0.114309  d :     0.421509
      dxz     :     0.033562
      dyz     :     0.071951
      dx2y2   :     0.105664
      dxy     :     0.096024
      f0      :     0.004880  f :     0.042679
      f+1     :     0.003418
      f-1     :     0.006163
      f+2     :     0.006397
      f-2     :     0.007929
      f+3     :     0.006862
      f-3     :     0.007031
 76 C s       :     2.774723  s :     2.774723
      pz      :     1.009221  p :     3.019925
      px      :     1.011986
      py      :     0.998718
      dz2     :     0.087915  d :     0.415087
      dxz     :     0.065518
      dyz     :     0.105225
      dx2y2   :     0.053314
      dxy     :     0.103116
      f0      :     0.007082  f :     0.041519
      f+1     :     0.004019
      f-1     :     0.008289
      f+2     :     0.004957
      f-2     :     0.006992
      f+3     :     0.004300
      f-3     :     0.005879
 77 C s       :     2.768989  s :     2.768989
      pz      :     1.013672  p :     3.034785
      px      :     1.008056
      py      :     1.013057
      dz2     :     0.073352  d :     0.395555
      dxz     :     0.100373
      dyz     :     0.068618
      dx2y2   :     0.062795
      dxy     :     0.090416
      f0      :     0.006679  f :     0.041865
      f+1     :     0.005297
      f-1     :     0.006251
      f+2     :     0.008082
      f-2     :     0.004015
      f+3     :     0.003485
      f-3     :     0.008056
 78 C s       :     2.786709  s :     2.786709
      pz      :     1.000653  p :     3.026724
      px      :     1.011397
      py      :     1.014674
      dz2     :     0.088300  d :     0.381376
      dxz     :     0.045063
      dyz     :     0.097932
      dx2y2   :     0.096460
      dxy     :     0.053622
      f0      :     0.005207  f :     0.037802
      f+1     :     0.006084
      f-1     :     0.005849
      f+2     :     0.003332
      f-2     :     0.006650
      f+3     :     0.006201
      f-3     :     0.004479
 79 C s       :     2.793155  s :     2.793155
      pz      :     0.996090  p :     3.022693
      px      :     1.017658
      py      :     1.008945
      dz2     :     0.076135  d :     0.377675
      dxz     :     0.098244
      dyz     :     0.057016
      dx2y2   :     0.086001
      dxy     :     0.060278
      f0      :     0.005282  f :     0.037806
      f+1     :     0.004397
      f-1     :     0.007287
      f+2     :     0.005842
      f-2     :     0.004978
      f+3     :     0.006355
      f-3     :     0.003666
 80 H s       :     0.819366  s :     0.819366
      pz      :     0.013218  p :     0.057115
      px      :     0.030339
      py      :     0.013558
 81 H s       :     0.819150  s :     0.819150
      pz      :     0.032574  p :     0.056478
      px      :     0.011830
      py      :     0.012074
 82 H s       :     0.824650  s :     0.824650
      pz      :     0.016572  p :     0.051387
      px      :     0.016354
      py      :     0.018461
 83 H s       :     0.821657  s :     0.821657
      pz      :     0.012889  p :     0.060051
      px      :     0.029796
      py      :     0.017366
 84 H s       :     0.808743  s :     0.808743
      pz      :     0.012526  p :     0.061293
      px      :     0.027387
      py      :     0.021379
 85 H s       :     0.817412  s :     0.817412
      pz      :     0.024318  p :     0.063427
      px      :     0.024744
      py      :     0.014364
 86 H s       :     0.827304  s :     0.827304
      pz      :     0.011424  p :     0.056060
      px      :     0.033076
      py      :     0.011560
 87 H s       :     0.820856  s :     0.820856
      pz      :     0.029396  p :     0.064251
      px      :     0.016111
      py      :     0.018744
 88 H s       :     0.819474  s :     0.819474
      pz      :     0.019636  p :     0.052237
      px      :     0.022543
      py      :     0.010058
 89 H s       :     0.822165  s :     0.822165
      pz      :     0.012365  p :     0.057207
      px      :     0.013746
      py      :     0.031096


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1822     6.0000    -0.1822     3.8957     3.8957    -0.0000
  1 C      6.1901     6.0000    -0.1901     3.8972     3.8972    -0.0000
  2 C      6.1775     6.0000    -0.1775     3.8872     3.8872    -0.0000
  3 C      6.1386     6.0000    -0.1386     3.9126     3.9126    -0.0000
  4 C      6.1733     6.0000    -0.1733     3.8838     3.8838    -0.0000
  5 H      0.8935     1.0000     0.1065     0.9664     0.9664     0.0000
  6 H      0.9172     1.0000     0.0828     0.9711     0.9711     0.0000
  7 H      0.9099     1.0000     0.0901     0.9700     0.9700     0.0000
  8 H      0.9141     1.0000     0.0859     0.9744     0.9744     0.0000
  9 H      0.9129     1.0000     0.0871     0.9730     0.9730    -0.0000
 10 H      0.9108     1.0000     0.0892     0.9707     0.9707    -0.0000
 11 H      0.9169     1.0000     0.0831     0.9718     0.9718     0.0000
 12 H      0.9048     1.0000     0.0952     0.9715     0.9715     0.0000
 13 H      0.9144     1.0000     0.0856     0.9820     0.9820    -0.0000
 14 H      0.9360     1.0000     0.0640     0.9729     0.9729    -0.0000
 15 C      6.1235     6.0000    -0.1235     3.8933     3.8933    -0.0000
 16 C      6.2034     6.0000    -0.2034     3.9528     3.9528    -0.0000
 17 C      6.1091     6.0000    -0.1091     3.8882     3.8882    -0.0000
 18 C      6.2035     6.0000    -0.2035     3.8888     3.8888    -0.0000
 19 C      6.1560     6.0000    -0.1560     3.8929     3.8929     0.0000
 20 H      0.9098     1.0000     0.0902     0.9743     0.9743     0.0000
 21 H      0.9284     1.0000     0.0716     0.9777     0.9777     0.0000
 22 H      0.9103     1.0000     0.0897     0.9760     0.9760    -0.0000
 23 H      0.9147     1.0000     0.0853     0.9768     0.9768    -0.0000
 24 H      0.9163     1.0000     0.0837     0.9832     0.9832     0.0000
 25 H      0.9182     1.0000     0.0818     0.9762     0.9762    -0.0000
 26 H      0.9304     1.0000     0.0696     0.9823     0.9823    -0.0000
 27 H      0.9266     1.0000     0.0734     0.9800     0.9800    -0.0000
 28 H      0.9258     1.0000     0.0742     0.9839     0.9839     0.0000
 29 H      0.9217     1.0000     0.0783     0.9770     0.9770     0.0000
 30 C      6.1114     6.0000    -0.1114     3.8649     3.8649    -0.0000
 31 C      6.1799     6.0000    -0.1799     3.8845     3.8845    -0.0000
 32 C      6.1919     6.0000    -0.1919     3.8664     3.8664    -0.0000
 33 C      6.1757     6.0000    -0.1757     3.8846     3.8846    -0.0000
 34 C      6.1503     6.0000    -0.1503     3.8993     3.8993    -0.0000
 35 H      0.9672     1.0000     0.0328     1.0080     1.0080     0.0000
 36 H      0.9190     1.0000     0.0810     0.9781     0.9781     0.0000
 37 H      0.9194     1.0000     0.0806     0.9744     0.9744    -0.0000
 38 H      0.9052     1.0000     0.0948     0.9710     0.9710     0.0000
 39 H      0.9117     1.0000     0.0883     0.9698     0.9698     0.0000
 40 H      0.9131     1.0000     0.0869     0.9742     0.9742     0.0000
 41 H      0.9109     1.0000     0.0891     0.9729     0.9729     0.0000
 42 H      0.9138     1.0000     0.0862     0.9791     0.9791    -0.0000
 43 H      0.9113     1.0000     0.0887     0.9787     0.9787    -0.0000
 44 H      0.9177     1.0000     0.0823     0.9767     0.9767    -0.0000
 45 C      6.1631     6.0000    -0.1631     3.9113     3.9113     0.0000
 46 C      6.1828     6.0000    -0.1828     3.9130     3.9130    -0.0000
 47 C      6.1379     6.0000    -0.1379     3.9097     3.9097    -0.0000
 48 C      6.1773     6.0000    -0.1773     3.9146     3.9146     0.0000
 49 C      6.1398     6.0000    -0.1398     3.8864     3.8864     0.0000
 50 H      0.9178     1.0000     0.0822     0.9739     0.9739    -0.0000
 51 H      0.9089     1.0000     0.0911     0.9721     0.9721    -0.0000
 52 H      0.9201     1.0000     0.0799     0.9740     0.9740    -0.0000
 53 H      0.9078     1.0000     0.0922     0.9738     0.9738    -0.0000
 54 H      0.9062     1.0000     0.0938     0.9799     0.9799    -0.0000
 55 H      0.9292     1.0000     0.0708     0.9786     0.9786     0.0000
 56 H      0.9256     1.0000     0.0744     0.9792     0.9792    -0.0000
 57 H      0.9219     1.0000     0.0781     0.9834     0.9834     0.0000
 58 H      0.9347     1.0000     0.0653     0.9820     0.9820     0.0000
 59 H      0.9360     1.0000     0.0640     0.9794     0.9794     0.0000
 60 C      6.1857     6.0000    -0.1857     3.8835     3.8835    -0.0000
 61 C      6.1226     6.0000    -0.1226     3.8748     3.8748    -0.0000
 62 C      6.1862     6.0000    -0.1862     3.8622     3.8622    -0.0000
 63 C      6.1679     6.0000    -0.1679     3.9114     3.9114    -0.0000
 64 C      6.1519     6.0000    -0.1519     3.8881     3.8881    -0.0000
 65 H      0.9150     1.0000     0.0850     0.9718     0.9718    -0.0000
 66 H      0.9154     1.0000     0.0846     0.9750     0.9750    -0.0000
 67 H      0.9534     1.0000     0.0466     0.9867     0.9867    -0.0000
 68 H      0.9153     1.0000     0.0847     0.9813     0.9813    -0.0000
 69 H      0.9193     1.0000     0.0807     0.9791     0.9791     0.0000
 70 H      0.8991     1.0000     0.1009     0.9734     0.9734     0.0000
 71 H      0.9231     1.0000     0.0769     0.9809     0.9809     0.0000
 72 H      0.9073     1.0000     0.0927     0.9788     0.9788    -0.0000
 73 H      0.9191     1.0000     0.0809     0.9755     0.9755    -0.0000
 74 H      0.9161     1.0000     0.0839     0.9768     0.9768    -0.0000
 75 C      6.1286     6.0000    -0.1286     3.8975     3.8975     0.0000
 76 C      6.2131     6.0000    -0.2131     3.9171     3.9171    -0.0000
 77 C      6.0650     6.0000    -0.0650     3.8126     3.8126    -0.0000
 78 C      6.2198     6.0000    -0.2198     3.9012     3.9012     0.0000
 79 C      6.1600     6.0000    -0.1600     3.8987     3.8987     0.0000
 80 H      0.9226     1.0000     0.0774     0.9754     0.9754    -0.0000
 81 H      0.9198     1.0000     0.0802     0.9759     0.9759     0.0000
 82 H      0.9232     1.0000     0.0768     0.9719     0.9719    -0.0000
 83 H      0.9161     1.0000     0.0839     0.9779     0.9779    -0.0000
 84 H      0.9550     1.0000     0.0450     0.9940     0.9940     0.0000
 85 H      0.9265     1.0000     0.0735     0.9783     0.9783    -0.0000
 86 H      0.9146     1.0000     0.0854     0.9701     0.9701     0.0000
 87 H      0.9167     1.0000     0.0833     0.9741     0.9741     0.0000
 88 H      0.9190     1.0000     0.0810     0.9756     0.9756    -0.0000
 89 H      0.9050     1.0000     0.0950     0.9775     0.9775     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9812 B(  0-C ,  4-C ) :   0.9609 B(  0-C ,  5-H ) :   0.9807 
B(  0-C ,  6-H ) :   0.9934 B(  1-C ,  2-C ) :   0.9673 B(  1-C ,  7-H ) :   0.9968 
B(  1-C ,  8-H ) :   0.9927 B(  2-C ,  3-C ) :   0.9696 B(  2-C ,  9-H ) :   1.0007 
B(  2-C , 10-H ) :   0.9924 B(  3-C ,  4-C ) :   0.9727 B(  3-C , 11-H ) :   0.9963 
B(  3-C , 12-H ) :   0.9856 B(  4-C , 13-H ) :   0.9912 B(  4-C , 14-H ) :   0.9884 
B( 15-C , 16-C ) :   0.9775 B( 15-C , 19-C ) :   0.9706 B( 15-C , 20-H ) :   0.9899 
B( 15-C , 21-H ) :   1.0011 B( 16-C , 17-C ) :   0.9917 B( 16-C , 22-H ) :   0.9944 
B( 16-C , 23-H ) :   0.9891 B( 17-C , 18-C ) :   0.9622 B( 17-C , 24-H ) :   0.9934 
B( 17-C , 25-H ) :   0.9869 B( 18-C , 19-C ) :   0.9733 B( 18-C , 26-H ) :   0.9949 
B( 18-C , 27-H ) :   0.9879 B( 19-C , 28-H ) :   0.9925 B( 19-C , 29-H ) :   0.9848 
B( 30-C , 31-C ) :   0.9536 B( 30-C , 34-C ) :   0.9679 B( 30-C , 35-H ) :   1.0072 
B( 30-C , 36-H ) :   0.9949 B( 31-C , 32-C ) :   0.9644 B( 31-C , 37-H ) :   0.9942 
B( 31-C , 38-H ) :   0.9843 B( 32-C , 33-C ) :   0.9584 B( 32-C , 39-H ) :   0.9911 
B( 32-C , 40-H ) :   0.9943 B( 33-C , 34-C ) :   0.9718 B( 33-C , 41-H ) :   0.9893 
B( 33-C , 42-H ) :   0.9896 B( 34-C , 43-H ) :   0.9868 B( 34-C , 44-H ) :   0.9919 
B( 45-C , 46-C ) :   0.9776 B( 45-C , 49-C ) :   0.9688 B( 45-C , 50-H ) :   0.9992 
B( 45-C , 51-H ) :   0.9963 B( 46-C , 47-C ) :   0.9794 B( 46-C , 52-H ) :   0.9979 
B( 46-C , 53-H ) :   0.9928 B( 47-C , 48-C ) :   0.9809 B( 47-C , 54-H ) :   0.9933 
B( 47-C , 55-H ) :   0.9945 B( 48-C , 49-C ) :   0.9708 B( 48-C , 56-H ) :   0.9951 
B( 48-C , 57-H ) :   0.9861 B( 49-C , 58-H ) :   0.9993 B( 49-C , 59-H ) :   0.9902 
B( 60-C , 61-C ) :   0.9627 B( 60-C , 64-C ) :   0.9659 B( 60-C , 65-H ) :   0.9902 
B( 60-C , 66-H ) :   1.0057 B( 61-C , 62-C ) :   0.9611 B( 61-C , 67-H ) :   0.9916 
B( 61-C , 68-H ) :   0.9956 B( 62-C , 63-C ) :   0.9592 B( 62-C , 69-H ) :   0.9926 
B( 62-C , 70-H ) :   0.9903 B( 63-C , 64-C ) :   0.9774 B( 63-C , 71-H ) :   1.0021 
B( 63-C , 72-H ) :   0.9878 B( 64-C , 73-H ) :   0.9947 B( 64-C , 74-H ) :   0.9874 
B( 75-C , 76-C ) :   0.9743 B( 75-C , 79-C ) :   0.9777 B( 75-C , 80-H ) :   0.9930 
B( 75-C , 81-H ) :   0.9896 B( 76-C , 77-C ) :   0.9655 B( 76-C , 82-H ) :   0.9924 
B( 76-C , 83-H ) :   0.9949 B( 77-C , 78-C ) :   0.9438 B( 77-C , 84-H ) :   0.9852 
B( 77-C , 85-H ) :   0.9928 B( 78-C , 79-C ) :   0.9768 B( 78-C , 86-H ) :   0.9938 
B( 78-C , 87-H ) :   1.0005 B( 79-C , 88-H ) :   0.9877 B( 79-C , 89-H ) :   0.9865 


-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 4 min 6 sec 

Total time                  ....     246.577 sec
Sum of individual times     ....     242.431 sec  ( 98.3%)

Fock matrix formation       ....     228.736 sec  ( 92.8%)
  Split-RI-J                ....      21.359 sec  (  9.3% of F)
  Chain of spheres X        ....     206.470 sec  ( 90.3% of F)
Diagonalization             ....       2.110 sec  (  0.9%)
Density matrix formation    ....       0.349 sec  (  0.1%)
Population analysis         ....       0.535 sec  (  0.2%)
Initial guess               ....       2.117 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.686 sec  (  0.7%)
SOSCF solution              ....       1.890 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 300.4 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.869 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.761 sec)
  Aux angular momentum 1               ... done (    2.676 sec)
  Aux angular momentum 2               ... done (    2.820 sec)
  Aux angular momentum 3               ... done (    1.853 sec)
  Aux angular momentum 4               ... done (    0.770 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.132 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.763 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.242 sec

  Phase 2 completed in     7.882 sec
RI-Integral transformation completed in    18.023 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1260.384 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.074913915 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24027
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4102.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6405e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4917e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   7.9717e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.6335e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   4.9766e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   9.7344e-05 (   9.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   402032
Total number of batches                      ...     6328
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4467
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.191190
   1 C :   -0.197795
   2 C :   -0.186450
   3 C :   -0.147606
   4 C :   -0.180008
   5 H :    0.110513
   6 H :    0.087027
   7 H :    0.094081
   8 H :    0.089898
   9 H :    0.091170
  10 H :    0.093221
  11 H :    0.087488
  12 H :    0.099663
  13 H :    0.090069
  14 H :    0.067307
  15 C :   -0.131281
  16 C :   -0.210827
  17 C :   -0.117452
  18 C :   -0.210485
  19 C :   -0.164523
  20 H :    0.094062
  21 H :    0.075554
  22 H :    0.093515
  23 H :    0.089039
  24 H :    0.087725
  25 H :    0.085734
  26 H :    0.073530
  27 H :    0.077419
  28 H :    0.078491
  29 H :    0.082255
  30 C :   -0.119180
  31 C :   -0.187677
  32 C :   -0.199952
  33 C :   -0.183135
  34 C :   -0.157912
  35 H :    0.036553
  36 H :    0.085079
  37 H :    0.084612
  38 H :    0.098458
  39 H :    0.092355
  40 H :    0.090777
  41 H :    0.092874
  42 H :    0.089979
  43 H :    0.092787
  44 H :    0.085848
  45 C :   -0.171017
  46 C :   -0.190635
  47 C :   -0.145599
  48 C :   -0.184229
  49 C :   -0.148058
  50 H :    0.085864
  51 H :    0.095023
  52 H :    0.083633
  53 H :    0.096021
  54 H :    0.097754
  55 H :    0.074566
  56 H :    0.078426
  57 H :    0.082129
  58 H :    0.070284
  59 H :    0.066988
  60 C :   -0.194778
  61 C :   -0.129693
  62 C :   -0.193803
  63 C :   -0.176049
  64 C :   -0.159630
  65 H :    0.089056
  66 H :    0.088761
  67 H :    0.050063
  68 H :    0.088954
  69 H :    0.084613
  70 H :    0.104946
  71 H :    0.080517
  72 H :    0.096674
  73 H :    0.084813
  74 H :    0.087922
  75 C :   -0.136593
  76 C :   -0.220673
  77 C :   -0.072194
  78 C :   -0.227556
  79 C :   -0.167522
  80 H :    0.081284
  81 H :    0.084142
  82 H :    0.080563
  83 H :    0.087843
  84 H :    0.048228
  85 H :    0.077593
  86 H :    0.089204
  87 H :    0.087056
  88 H :    0.084751
  89 H :    0.098748
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238438
   1 C :   -0.248531
   2 C :   -0.260248
   3 C :   -0.248446
   4 C :   -0.249541
   5 H :    0.120632
   6 H :    0.122918
   7 H :    0.116011
   8 H :    0.121975
   9 H :    0.123564
  10 H :    0.123114
  11 H :    0.123414
  12 H :    0.124754
  13 H :    0.123038
  14 H :    0.127891
  15 C :   -0.258460
  16 C :   -0.236418
  17 C :   -0.230677
  18 C :   -0.248228
  19 C :   -0.254169
  20 H :    0.127725
  21 H :    0.130178
  22 H :    0.116489
  23 H :    0.126018
  24 H :    0.116906
  25 H :    0.127415
  26 H :    0.118547
  27 H :    0.116446
  28 H :    0.122189
  29 H :    0.125104
  30 C :   -0.241457
  31 C :   -0.247170
  32 C :   -0.255401
  33 C :   -0.237207
  34 C :   -0.235029
  35 H :    0.125594
  36 H :    0.113785
  37 H :    0.126500
  38 H :    0.118462
  39 H :    0.124458
  40 H :    0.122075
  41 H :    0.123078
  42 H :    0.119275
  43 H :    0.123814
  44 H :    0.118960
  45 C :   -0.248351
  46 C :   -0.233719
  47 C :   -0.230953
  48 C :   -0.232657
  49 C :   -0.238996
  50 H :    0.122915
  51 H :    0.114814
  52 H :    0.124127
  53 H :    0.118738
  54 H :    0.108277
  55 H :    0.122782
  56 H :    0.118091
  57 H :    0.119567
  58 H :    0.128657
  59 H :    0.124288
  60 C :   -0.258775
  61 C :   -0.239644
  62 C :   -0.239019
  63 C :   -0.228866
  64 C :   -0.248976
  65 H :    0.118880
  66 H :    0.114656
  67 H :    0.121234
  68 H :    0.120861
  69 H :    0.124363
  70 H :    0.122289
  71 H :    0.119693
  72 H :    0.114185
  73 H :    0.124074
  74 H :    0.131144
  75 C :   -0.260849
  76 C :   -0.254808
  77 C :   -0.244249
  78 C :   -0.236513
  79 C :   -0.235206
  80 H :    0.125168
  81 H :    0.126093
  82 H :    0.125618
  83 H :    0.120042
  84 H :    0.131648
  85 H :    0.120862
  86 H :    0.118442
  87 H :    0.116600
  88 H :    0.130038
  89 H :    0.122528

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.795748  s :     2.795748
      pz      :     1.004021  p :     3.000351
      px      :     0.990989
      py      :     1.005341
      dz2     :     0.094958  d :     0.399556
      dxz     :     0.068485
      dyz     :     0.044317
      dx2y2   :     0.104258
      dxy     :     0.087538
      f0      :     0.006584  f :     0.042783
      f+1     :     0.004397
      f-1     :     0.002661
      f+2     :     0.006200
      f-2     :     0.007782
      f+3     :     0.007802
      f-3     :     0.007358
  1 C s       :     2.778304  s :     2.778304
      pz      :     1.013369  p :     3.006655
      px      :     0.984925
      py      :     1.008361
      dz2     :     0.053909  d :     0.418595
      dxz     :     0.110698
      dyz     :     0.083822
      dx2y2   :     0.071843
      dxy     :     0.098322
      f0      :     0.004910  f :     0.044978
      f+1     :     0.005672
      f-1     :     0.007824
      f+2     :     0.005071
      f-2     :     0.006995
      f+3     :     0.006406
      f-3     :     0.008101
  2 C s       :     2.769043  s :     2.769043
      pz      :     1.008148  p :     3.003787
      px      :     0.992405
      py      :     1.003234
      dz2     :     0.100707  d :     0.439306
      dxz     :     0.086340
      dyz     :     0.046455
      dx2y2   :     0.103676
      dxy     :     0.102128
      f0      :     0.005197  f :     0.048111
      f+1     :     0.006539
      f-1     :     0.004700
      f+2     :     0.009003
      f-2     :     0.005895
      f+3     :     0.008101
      f-3     :     0.008676
  3 C s       :     2.768595  s :     2.768595
      pz      :     1.002773  p :     3.015003
      px      :     1.008842
      py      :     1.003388
      dz2     :     0.080812  d :     0.418187
      dxz     :     0.092744
      dyz     :     0.066368
      dx2y2   :     0.092286
      dxy     :     0.085977
      f0      :     0.005615  f :     0.046661
      f+1     :     0.006897
      f-1     :     0.005682
      f+2     :     0.007986
      f-2     :     0.005409
      f+3     :     0.007246
      f-3     :     0.007826
  4 C s       :     2.779402  s :     2.779402
      pz      :     1.009767  p :     3.006739
      px      :     0.997996
      py      :     0.998976
      dz2     :     0.087121  d :     0.417954
      dxz     :     0.077266
      dyz     :     0.076493
      dx2y2   :     0.067512
      dxy     :     0.109563
      f0      :     0.005668  f :     0.045447
      f+1     :     0.006166
      f-1     :     0.006372
      f+2     :     0.004529
      f-2     :     0.007418
      f+3     :     0.008401
      f-3     :     0.006892
  5 H s       :     0.816445  s :     0.816445
      pz      :     0.016028  p :     0.062922
      px      :     0.012633
      py      :     0.034261
  6 H s       :     0.817902  s :     0.817902
      pz      :     0.034608  p :     0.059180
      px      :     0.012798
      py      :     0.011774
  7 H s       :     0.817803  s :     0.817803
      pz      :     0.025448  p :     0.066186
      px      :     0.023540
      py      :     0.017198
  8 H s       :     0.815680  s :     0.815680
      pz      :     0.022377  p :     0.062344
      px      :     0.021069
      py      :     0.018899
  9 H s       :     0.814944  s :     0.814944
      pz      :     0.015256  p :     0.061492
      px      :     0.015778
      py      :     0.030458
 10 H s       :     0.813991  s :     0.813991
      pz      :     0.033387  p :     0.062895
      px      :     0.015260
      py      :     0.014248
 11 H s       :     0.809493  s :     0.809493
      pz      :     0.019309  p :     0.067092
      px      :     0.016015
      py      :     0.031769
 12 H s       :     0.809677  s :     0.809677
      pz      :     0.033007  p :     0.065570
      px      :     0.017855
      py      :     0.014708
 13 H s       :     0.810092  s :     0.810092
      pz      :     0.034310  p :     0.066871
      px      :     0.017451
      py      :     0.015110
 14 H s       :     0.813829  s :     0.813829
      pz      :     0.014098  p :     0.058280
      px      :     0.020697
      py      :     0.023485
 15 C s       :     2.757486  s :     2.757486
      pz      :     0.999588  p :     3.000015
      px      :     0.991941
      py      :     1.008486
      dz2     :     0.058687  d :     0.449673
      dxz     :     0.090805
      dyz     :     0.107119
      dx2y2   :     0.102034
      dxy     :     0.091029
      f0      :     0.004484  f :     0.051285
      f+1     :     0.006152
      f-1     :     0.009541
      f+2     :     0.007033
      f-2     :     0.005571
      f+3     :     0.008875
      f-3     :     0.009629
 16 C s       :     2.771632  s :     2.771632
      pz      :     1.009011  p :     3.003289
      px      :     1.004831
      py      :     0.989446
      dz2     :     0.092271  d :     0.416222
      dxz     :     0.059536
      dyz     :     0.066193
      dx2y2   :     0.084932
      dxy     :     0.113289
      f0      :     0.005975  f :     0.045276
      f+1     :     0.005101
      f-1     :     0.003636
      f+2     :     0.006962
      f-2     :     0.007622
      f+3     :     0.007206
      f-3     :     0.008775
 17 C s       :     2.784748  s :     2.784748
      pz      :     1.007886  p :     2.996620
      px      :     1.002639
      py      :     0.986094
      dz2     :     0.079847  d :     0.404984
      dxz     :     0.052659
      dyz     :     0.102719
      dx2y2   :     0.105819
      dxy     :     0.063940
      f0      :     0.005615  f :     0.044326
      f+1     :     0.004879
      f-1     :     0.007062
      f+2     :     0.006984
      f-2     :     0.006302
      f+3     :     0.007554
      f-3     :     0.005928
 18 C s       :     2.777476  s :     2.777476
      pz      :     1.016538  p :     3.007249
      px      :     0.995230
      py      :     0.995481
      dz2     :     0.086983  d :     0.418520
      dxz     :     0.109542
      dyz     :     0.039810
      dx2y2   :     0.111233
      dxy     :     0.070951
      f0      :     0.004727  f :     0.044983
      f+1     :     0.007369
      f-1     :     0.005226
      f+2     :     0.005948
      f-2     :     0.007815
      f+3     :     0.007180
      f-3     :     0.006718
 19 C s       :     2.766007  s :     2.766007
      pz      :     1.003683  p :     2.998952
      px      :     0.987232
      py      :     1.008037
      dz2     :     0.078308  d :     0.440113
      dxz     :     0.081646
      dyz     :     0.077569
      dx2y2   :     0.086874
      dxy     :     0.115716
      f0      :     0.006224  f :     0.049097
      f+1     :     0.003740
      f-1     :     0.006516
      f+2     :     0.005922
      f-2     :     0.008266
      f+3     :     0.009794
      f-3     :     0.008634
 20 H s       :     0.809950  s :     0.809950
      pz      :     0.019317  p :     0.062325
      px      :     0.027764
      py      :     0.015244
 21 H s       :     0.804446  s :     0.804446
      pz      :     0.029517  p :     0.065377
      px      :     0.013680
      py      :     0.022180
 22 H s       :     0.813312  s :     0.813312
      pz      :     0.019596  p :     0.070199
      px      :     0.023166
      py      :     0.027437
 23 H s       :     0.813228  s :     0.813228
      pz      :     0.034255  p :     0.060755
      px      :     0.012586
      py      :     0.013914
 24 H s       :     0.814910  s :     0.814910
      pz      :     0.017757  p :     0.068184
      px      :     0.035883
      py      :     0.014544
 25 H s       :     0.812412  s :     0.812412
      pz      :     0.027444  p :     0.060173
      px      :     0.012571
      py      :     0.020157
 26 H s       :     0.812894  s :     0.812894
      pz      :     0.030604  p :     0.068559
      px      :     0.022419
      py      :     0.015536
 27 H s       :     0.818536  s :     0.818536
      pz      :     0.014469  p :     0.065018
      px      :     0.014092
      py      :     0.036457
 28 H s       :     0.810572  s :     0.810572
      pz      :     0.035903  p :     0.067239
      px      :     0.016680
      py      :     0.014656
 29 H s       :     0.812993  s :     0.812993
      pz      :     0.019889  p :     0.061903
      px      :     0.022537
      py      :     0.019478
 30 C s       :     2.776695  s :     2.776695
      pz      :     0.991142  p :     3.005214
      px      :     1.010101
      py      :     1.003971
      dz2     :     0.111946  d :     0.414734
      dxz     :     0.069418
      dyz     :     0.096063
      dx2y2   :     0.082283
      dxy     :     0.055024
      f0      :     0.006647  f :     0.044814
      f+1     :     0.009204
      f-1     :     0.009424
      f+2     :     0.004505
      f-2     :     0.006132
      f+3     :     0.006448
      f-3     :     0.002453
 31 C s       :     2.784408  s :     2.784408
      pz      :     0.998669  p :     3.007512
      px      :     1.006395
      py      :     1.002448
      dz2     :     0.086143  d :     0.409391
      dxz     :     0.090710
      dyz     :     0.074350
      dx2y2   :     0.085821
      dxy     :     0.072367
      f0      :     0.010016  f :     0.045859
      f+1     :     0.005967
      f-1     :     0.008588
      f+2     :     0.004977
      f-2     :     0.004530
      f+3     :     0.006571
      f-3     :     0.005211
 32 C s       :     2.785321  s :     2.785321
      pz      :     0.984084  p :     3.004748
      px      :     1.015243
      py      :     1.005421
      dz2     :     0.072744  d :     0.421458
      dxz     :     0.099276
      dyz     :     0.107862
      dx2y2   :     0.067549
      dxy     :     0.074027
      f0      :     0.008903  f :     0.043874
      f+1     :     0.004790
      f-1     :     0.005639
      f+2     :     0.006096
      f-2     :     0.007302
      f+3     :     0.004962
      f-3     :     0.006182
 33 C s       :     2.793638  s :     2.793638
      pz      :     0.991588  p :     3.002863
      px      :     1.006276
      py      :     1.004999
      dz2     :     0.105730  d :     0.398038
      dxz     :     0.075789
      dyz     :     0.073293
      dx2y2   :     0.108556
      dxy     :     0.034670
      f0      :     0.005784  f :     0.042669
      f+1     :     0.007698
      f-1     :     0.008861
      f+2     :     0.005271
      f-2     :     0.007180
      f+3     :     0.004131
      f-3     :     0.003744
 34 C s       :     2.784959  s :     2.784959
      pz      :     1.000945  p :     3.009042
      px      :     1.005656
      py      :     1.002441
      dz2     :     0.062980  d :     0.397539
      dxz     :     0.092280
      dyz     :     0.085716
      dx2y2   :     0.059218
      dxy     :     0.097345
      f0      :     0.005930  f :     0.043489
      f+1     :     0.005968
      f-1     :     0.007396
      f+2     :     0.005838
      f-2     :     0.006279
      f+3     :     0.004117
      f-3     :     0.007963
 35 H s       :     0.808156  s :     0.808156
      pz      :     0.014983  p :     0.066250
      px      :     0.037658
      py      :     0.013610
 36 H s       :     0.816074  s :     0.816074
      pz      :     0.016838  p :     0.070141
      px      :     0.019988
      py      :     0.033314
 37 H s       :     0.809757  s :     0.809757
      pz      :     0.015843  p :     0.063743
      px      :     0.018039
      py      :     0.029861
 38 H s       :     0.819126  s :     0.819126
      pz      :     0.018272  p :     0.062412
      px      :     0.031939
      py      :     0.012201
 39 H s       :     0.814113  s :     0.814113
      pz      :     0.019865  p :     0.061430
      px      :     0.026215
      py      :     0.015350
 40 H s       :     0.814811  s :     0.814811
      pz      :     0.020773  p :     0.063114
      px      :     0.017519
      py      :     0.024822
 41 H s       :     0.816879  s :     0.816879
      pz      :     0.012787  p :     0.060043
      px      :     0.034448
      py      :     0.012808
 42 H s       :     0.816714  s :     0.816714
      pz      :     0.013254  p :     0.064011
      px      :     0.014052
      py      :     0.036705
 43 H s       :     0.811697  s :     0.811697
      pz      :     0.025078  p :     0.064488
      px      :     0.022925
      py      :     0.016485
 44 H s       :     0.814012  s :     0.814012
      pz      :     0.016403  p :     0.067028
      px      :     0.027650
      py      :     0.022974
 45 C s       :     2.759039  s :     2.759039
      pz      :     1.011053  p :     3.006631
      px      :     0.988283
      py      :     1.007294
      dz2     :     0.065592  d :     0.434626
      dxz     :     0.105329
      dyz     :     0.088911
      dx2y2   :     0.072423
      dxy     :     0.102372
      f0      :     0.008122  f :     0.048055
      f+1     :     0.006324
      f-1     :     0.004977
      f+2     :     0.007329
      f-2     :     0.007134
      f+3     :     0.006473
      f-3     :     0.007696
 46 C s       :     2.776618  s :     2.776618
      pz      :     1.004444  p :     2.995831
      px      :     0.987282
      py      :     1.004105
      dz2     :     0.101251  d :     0.416932
      dxz     :     0.092751
      dyz     :     0.039067
      dx2y2   :     0.111144
      dxy     :     0.072719
      f0      :     0.004383  f :     0.044339
      f+1     :     0.007413
      f-1     :     0.005428
      f+2     :     0.005731
      f-2     :     0.007794
      f+3     :     0.005732
      f-3     :     0.007857
 47 C s       :     2.764289  s :     2.764289
      pz      :     1.016700  p :     3.002087
      px      :     0.985652
      py      :     0.999734
      dz2     :     0.052078  d :     0.419998
      dxz     :     0.106564
      dyz     :     0.079698
      dx2y2   :     0.084073
      dxy     :     0.097585
      f0      :     0.003889  f :     0.044579
      f+1     :     0.006096
      f-1     :     0.006635
      f+2     :     0.005354
      f-2     :     0.006961
      f+3     :     0.008805
      f-3     :     0.006839
 48 C s       :     2.764173  s :     2.764173
      pz      :     1.007553  p :     3.010550
      px      :     0.994662
      py      :     1.008336
      dz2     :     0.047978  d :     0.412736
      dxz     :     0.093356
      dyz     :     0.113635
      dx2y2   :     0.090963
      dxy     :     0.066805
      f0      :     0.004119  f :     0.045198
      f+1     :     0.006823
      f-1     :     0.007320
      f+2     :     0.006903
      f-2     :     0.005600
      f+3     :     0.006249
      f-3     :     0.008185
 49 C s       :     2.768751  s :     2.768751
      pz      :     1.001799  p :     2.993423
      px      :     0.988179
      py      :     1.003445
      dz2     :     0.102001  d :     0.431171
      dxz     :     0.078528
      dyz     :     0.065066
      dx2y2   :     0.076524
      dxy     :     0.109051
      f0      :     0.004398  f :     0.045651
      f+1     :     0.006724
      f-1     :     0.006717
      f+2     :     0.007856
      f-2     :     0.006096
      f+3     :     0.008452
      f-3     :     0.005409
 50 H s       :     0.814731  s :     0.814731
      pz      :     0.020739  p :     0.062354
      px      :     0.017202
      py      :     0.024413
 51 H s       :     0.814397  s :     0.814397
      pz      :     0.020465  p :     0.070789
      px      :     0.030216
      py      :     0.020108
 52 H s       :     0.813725  s :     0.813725
      pz      :     0.031764  p :     0.062149
      px      :     0.015557
      py      :     0.014828
 53 H s       :     0.816165  s :     0.816165
      pz      :     0.014615  p :     0.065097
      px      :     0.013117
      py      :     0.037364
 54 H s       :     0.817549  s :     0.817549
      pz      :     0.032185  p :     0.074174
      px      :     0.024863
      py      :     0.017126
 55 H s       :     0.812281  s :     0.812281
      pz      :     0.022213  p :     0.064937
      px      :     0.019142
      py      :     0.023582
 56 H s       :     0.812347  s :     0.812347
      pz      :     0.026654  p :     0.069562
      px      :     0.015438
      py      :     0.027470
 57 H s       :     0.811675  s :     0.811675
      pz      :     0.027586  p :     0.068758
      px      :     0.024920
      py      :     0.016252
 58 H s       :     0.809700  s :     0.809700
      pz      :     0.013513  p :     0.061643
      px      :     0.020019
      py      :     0.028111
 59 H s       :     0.809524  s :     0.809524
      pz      :     0.034806  p :     0.066188
      px      :     0.014555
      py      :     0.016827
 60 C s       :     2.753655  s :     2.753655
      pz      :     1.007983  p :     3.007733
      px      :     0.990633
      py      :     1.009117
      dz2     :     0.072180  d :     0.447712
      dxz     :     0.096903
      dyz     :     0.099759
      dx2y2   :     0.072400
      dxy     :     0.106470
      f0      :     0.008340  f :     0.049675
      f+1     :     0.006213
      f-1     :     0.005928
      f+2     :     0.006958
      f-2     :     0.007534
      f+3     :     0.006283
      f-3     :     0.008419
 61 C s       :     2.777453  s :     2.777453
      pz      :     1.007848  p :     3.007791
      px      :     0.991844
      py      :     1.008099
      dz2     :     0.099075  d :     0.408716
      dxz     :     0.087583
      dyz     :     0.048864
      dx2y2   :     0.094882
      dxy     :     0.078311
      f0      :     0.004358  f :     0.045684
      f+1     :     0.007130
      f-1     :     0.006335
      f+2     :     0.008115
      f-2     :     0.006957
      f+3     :     0.005762
      f-3     :     0.007028
 62 C s       :     2.787225  s :     2.787225
      pz      :     1.007910  p :     3.006492
      px      :     0.991690
      py      :     1.006892
      dz2     :     0.056548  d :     0.403072
      dxz     :     0.099771
      dyz     :     0.072333
      dx2y2   :     0.095022
      dxy     :     0.079397
      f0      :     0.004477  f :     0.042230
      f+1     :     0.006772
      f-1     :     0.004809
      f+2     :     0.006352
      f-2     :     0.005406
      f+3     :     0.007680
      f-3     :     0.006733
 63 C s       :     2.782075  s :     2.782075
      pz      :     1.007882  p :     3.006463
      px      :     1.000638
      py      :     0.997943
      dz2     :     0.060754  d :     0.397052
      dxz     :     0.101348
      dyz     :     0.074954
      dx2y2   :     0.081741
      dxy     :     0.078255
      f0      :     0.004561  f :     0.043276
      f+1     :     0.007875
      f-1     :     0.005417
      f+2     :     0.006007
      f-2     :     0.005325
      f+3     :     0.007885
      f-3     :     0.006207
 64 C s       :     2.772154  s :     2.772154
      pz      :     0.999451  p :     2.998370
      px      :     0.996392
      py      :     1.002527
      dz2     :     0.105490  d :     0.429970
      dxz     :     0.077095
      dyz     :     0.041685
      dx2y2   :     0.114424
      dxy     :     0.091275
      f0      :     0.005535  f :     0.048482
      f+1     :     0.005297
      f-1     :     0.004942
      f+2     :     0.009391
      f-2     :     0.007591
      f+3     :     0.007624
      f-3     :     0.008101
 65 H s       :     0.813980  s :     0.813980
      pz      :     0.022048  p :     0.067140
      px      :     0.020302
      py      :     0.024791
 66 H s       :     0.812758  s :     0.812758
      pz      :     0.021563  p :     0.072586
      px      :     0.028818
      py      :     0.022205
 67 H s       :     0.813071  s :     0.813071
      pz      :     0.033440  p :     0.065695
      px      :     0.014979
      py      :     0.017276
 68 H s       :     0.813283  s :     0.813283
      pz      :     0.014741  p :     0.065856
      px      :     0.016184
      py      :     0.034932
 69 H s       :     0.813094  s :     0.813094
      pz      :     0.027242  p :     0.062543
      px      :     0.020797
      py      :     0.014505
 70 H s       :     0.810552  s :     0.810552
      pz      :     0.017749  p :     0.067158
      px      :     0.016854
      py      :     0.032555
 71 H s       :     0.817287  s :     0.817287
      pz      :     0.019835  p :     0.063020
      px      :     0.016708
      py      :     0.026477
 72 H s       :     0.816159  s :     0.816159
      pz      :     0.032462  p :     0.069657
      px      :     0.021826
      py      :     0.015369
 73 H s       :     0.812853  s :     0.812853
      pz      :     0.015003  p :     0.063073
      px      :     0.015035
      py      :     0.033035
 74 H s       :     0.809024  s :     0.809024
      pz      :     0.033860  p :     0.059832
      px      :     0.012829
      py      :     0.013143
 75 C s       :     2.767328  s :     2.767328
      pz      :     0.992416  p :     2.998512
      px      :     1.000802
      py      :     1.005294
      dz2     :     0.118823  d :     0.446392
      dxz     :     0.039327
      dyz     :     0.077260
      dx2y2   :     0.110155
      dxy     :     0.100826
      f0      :     0.005893  f :     0.048617
      f+1     :     0.004146
      f-1     :     0.006955
      f+2     :     0.007189
      f-2     :     0.008672
      f+3     :     0.007765
      f-3     :     0.007996
 76 C s       :     2.772937  s :     2.772937
      pz      :     0.999882  p :     2.994199
      px      :     1.004355
      py      :     0.989962
      dz2     :     0.092687  d :     0.440271
      dxz     :     0.070942
      dyz     :     0.109908
      dx2y2   :     0.059079
      dxy     :     0.107655
      f0      :     0.007878  f :     0.047402
      f+1     :     0.004962
      f-1     :     0.009072
      f+2     :     0.005877
      f-2     :     0.007830
      f+3     :     0.005051
      f-3     :     0.006732
 77 C s       :     2.767279  s :     2.767279
      pz      :     1.004643  p :     3.007948
      px      :     0.999805
      py      :     1.003500
      dz2     :     0.078794  d :     0.421319
      dxz     :     0.105438
      dyz     :     0.073401
      dx2y2   :     0.068241
      dxy     :     0.095445
      f0      :     0.007451  f :     0.047702
      f+1     :     0.006352
      f-1     :     0.007008
      f+2     :     0.008822
      f-2     :     0.004826
      f+3     :     0.004401
      f-3     :     0.008843
 78 C s       :     2.784970  s :     2.784970
      pz      :     0.991965  p :     3.000859
      px      :     1.003848
      py      :     1.005046
      dz2     :     0.093583  d :     0.407177
      dxz     :     0.050765
      dyz     :     0.102451
      dx2y2   :     0.101218
      dxy     :     0.059160
      f0      :     0.005992  f :     0.043508
      f+1     :     0.006924
      f-1     :     0.006861
      f+2     :     0.004048
      f-2     :     0.007333
      f+3     :     0.007142
      f-3     :     0.005208
 79 C s       :     2.791454  s :     2.791454
      pz      :     0.987269  p :     2.997026
      px      :     1.009164
      py      :     1.000594
      dz2     :     0.081150  d :     0.403225
      dxz     :     0.102874
      dyz     :     0.062558
      dx2y2   :     0.090645
      dxy     :     0.065997
      f0      :     0.006053  f :     0.043500
      f+1     :     0.005269
      f-1     :     0.008067
      f+2     :     0.006602
      f-2     :     0.005854
      f+3     :     0.007171
      f-3     :     0.004485
 80 H s       :     0.812057  s :     0.812057
      pz      :     0.014605  p :     0.062775
      px      :     0.033095
      py      :     0.015075
 81 H s       :     0.811832  s :     0.811832
      pz      :     0.035436  p :     0.062075
      px      :     0.013174
      py      :     0.013465
 82 H s       :     0.817289  s :     0.817289
      pz      :     0.018458  p :     0.057093
      px      :     0.018079
      py      :     0.020556
 83 H s       :     0.814274  s :     0.814274
      pz      :     0.014259  p :     0.065683
      px      :     0.032302
      py      :     0.019122
 84 H s       :     0.801413  s :     0.801413
      pz      :     0.014015  p :     0.066939
      px      :     0.029611
      py      :     0.023313
 85 H s       :     0.810039  s :     0.810039
      pz      :     0.026506  p :     0.069100
      px      :     0.026851
      py      :     0.015743
 86 H s       :     0.819896  s :     0.819896
      pz      :     0.012785  p :     0.061661
      px      :     0.035962
      py      :     0.012915
 87 H s       :     0.813471  s :     0.813471
      pz      :     0.031952  p :     0.069929
      px      :     0.017550
      py      :     0.020426
 88 H s       :     0.812158  s :     0.812158
      pz      :     0.021654  p :     0.057804
      px      :     0.024736
      py      :     0.011414
 89 H s       :     0.814850  s :     0.814850
      pz      :     0.013712  p :     0.062622
      px      :     0.015196
      py      :     0.033714


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1912     6.0000    -0.1912     4.0112     3.6738     0.3374
  1 C      6.1978     6.0000    -0.1978     4.0088     3.6817     0.3271
  2 C      6.1864     6.0000    -0.1864     4.0014     3.6749     0.3265
  3 C      6.1476     6.0000    -0.1476     4.0246     3.7007     0.3238
  4 C      6.1800     6.0000    -0.1800     3.9958     3.6646     0.3313
  5 H      0.8895     1.0000     0.1105     0.9750     0.9229     0.0522
  6 H      0.9130     1.0000     0.0870     0.9806     0.9258     0.0548
  7 H      0.9059     1.0000     0.0941     0.9792     0.9273     0.0519
  8 H      0.9101     1.0000     0.0899     0.9836     0.9306     0.0530
  9 H      0.9088     1.0000     0.0912     0.9822     0.9286     0.0536
 10 H      0.9068     1.0000     0.0932     0.9798     0.9272     0.0526
 11 H      0.9125     1.0000     0.0875     0.9811     0.9294     0.0516
 12 H      0.9003     1.0000     0.0997     0.9801     0.9298     0.0503
 13 H      0.9099     1.0000     0.0901     0.9910     0.9395     0.0515
 14 H      0.9327     1.0000     0.0673     0.9850     0.9255     0.0596
 15 C      6.1313     6.0000    -0.1313     3.9988     3.6868     0.3119
 16 C      6.2108     6.0000    -0.2108     4.0613     3.7419     0.3194
 17 C      6.1175     6.0000    -0.1175     3.9956     3.6742     0.3214
 18 C      6.2105     6.0000    -0.2105     4.0013     3.6739     0.3274
 19 C      6.1645     6.0000    -0.1645     4.0026     3.6825     0.3201
 20 H      0.9059     1.0000     0.0941     0.9834     0.9319     0.0514
 21 H      0.9244     1.0000     0.0756     0.9873     0.9352     0.0520
 22 H      0.9065     1.0000     0.0935     0.9851     0.9356     0.0495
 23 H      0.9110     1.0000     0.0890     0.9862     0.9333     0.0530
 24 H      0.9123     1.0000     0.0877     0.9923     0.9423     0.0499
 25 H      0.9143     1.0000     0.0857     0.9856     0.9325     0.0531
 26 H      0.9265     1.0000     0.0735     0.9923     0.9400     0.0523
 27 H      0.9226     1.0000     0.0774     0.9899     0.9372     0.0527
 28 H      0.9215     1.0000     0.0785     0.9929     0.9420     0.0508
 29 H      0.9177     1.0000     0.0823     0.9866     0.9342     0.0524
 30 C      6.1192     6.0000    -0.1192     3.9728     3.6496     0.3232
 31 C      6.1877     6.0000    -0.1877     3.9955     3.6678     0.3277
 32 C      6.2000     6.0000    -0.2000     3.9815     3.6511     0.3305
 33 C      6.1831     6.0000    -0.1831     3.9948     3.6684     0.3264
 34 C      6.1579     6.0000    -0.1579     4.0080     3.6848     0.3232
 35 H      0.9634     1.0000     0.0366     1.0193     0.9640     0.0553
 36 H      0.9149     1.0000     0.0851     0.9875     0.9375     0.0500
 37 H      0.9154     1.0000     0.0846     0.9838     0.9311     0.0527
 38 H      0.9015     1.0000     0.0985     0.9802     0.9279     0.0523
 39 H      0.9076     1.0000     0.0924     0.9791     0.9255     0.0536
 40 H      0.9092     1.0000     0.0908     0.9836     0.9300     0.0536
 41 H      0.9071     1.0000     0.0929     0.9822     0.9292     0.0531
 42 H      0.9100     1.0000     0.0900     0.9883     0.9363     0.0520
 43 H      0.9072     1.0000     0.0928     0.9877     0.9367     0.0510
 44 H      0.9142     1.0000     0.0858     0.9867     0.9347     0.0520
 45 C      6.1710     6.0000    -0.1710     4.0200     3.7033     0.3167
 46 C      6.1906     6.0000    -0.1906     4.0231     3.6996     0.3235
 47 C      6.1456     6.0000    -0.1456     4.0175     3.7008     0.3167
 48 C      6.1842     6.0000    -0.1842     4.0243     3.7038     0.3205
 49 C      6.1481     6.0000    -0.1481     3.9988     3.6712     0.3276
 50 H      0.9141     1.0000     0.0859     0.9835     0.9302     0.0533
 51 H      0.9050     1.0000     0.0950     0.9810     0.9320     0.0489
 52 H      0.9164     1.0000     0.0836     0.9837     0.9299     0.0538
 53 H      0.9040     1.0000     0.0960     0.9828     0.9315     0.0513
 54 H      0.9022     1.0000     0.0978     0.9888     0.9410     0.0478
 55 H      0.9254     1.0000     0.0746     0.9886     0.9356     0.0530
 56 H      0.9216     1.0000     0.0784     0.9889     0.9382     0.0507
 57 H      0.9179     1.0000     0.0821     0.9930     0.9417     0.0513
 58 H      0.9297     1.0000     0.0703     0.9914     0.9378     0.0537
 59 H      0.9330     1.0000     0.0670     0.9911     0.9349     0.0562
 60 C      6.1948     6.0000    -0.1948     3.9972     3.6775     0.3196
 61 C      6.1297     6.0000    -0.1297     3.9817     3.6584     0.3233
 62 C      6.1938     6.0000    -0.1938     3.9772     3.6458     0.3314
 63 C      6.1760     6.0000    -0.1760     4.0224     3.6968     0.3256
 64 C      6.1596     6.0000    -0.1596     3.9963     3.6770     0.3193
 65 H      0.9109     1.0000     0.0891     0.9811     0.9307     0.0504
 66 H      0.9112     1.0000     0.0888     0.9840     0.9347     0.0493
 67 H      0.9499     1.0000     0.0501     0.9980     0.9421     0.0558
 68 H      0.9110     1.0000     0.0890     0.9903     0.9392     0.0510
 69 H      0.9154     1.0000     0.0846     0.9888     0.9346     0.0542
 70 H      0.8951     1.0000     0.1049     0.9821     0.9313     0.0508
 71 H      0.9195     1.0000     0.0805     0.9908     0.9373     0.0535
 72 H      0.9033     1.0000     0.0967     0.9877     0.9383     0.0494
 73 H      0.9152     1.0000     0.0848     0.9850     0.9326     0.0524
 74 H      0.9121     1.0000     0.0879     0.9861     0.9332     0.0529
 75 C      6.1366     6.0000    -0.1366     4.0039     3.6888     0.3151
 76 C      6.2207     6.0000    -0.2207     4.0284     3.7047     0.3237
 77 C      6.0722     6.0000    -0.0722     3.9174     3.6027     0.3148
 78 C      6.2276     6.0000    -0.2276     4.0141     3.6859     0.3282
 79 C      6.1675     6.0000    -0.1675     4.0073     3.6836     0.3237
 80 H      0.9187     1.0000     0.0813     0.9851     0.9328     0.0524
 81 H      0.9159     1.0000     0.0841     0.9853     0.9329     0.0523
 82 H      0.9194     1.0000     0.0806     0.9819     0.9264     0.0555
 83 H      0.9122     1.0000     0.0878     0.9871     0.9356     0.0514
 84 H      0.9518     1.0000     0.0482     1.0059     0.9507     0.0551
 85 H      0.9224     1.0000     0.0776     0.9878     0.9377     0.0501
 86 H      0.9108     1.0000     0.0892     0.9796     0.9266     0.0530
 87 H      0.9129     1.0000     0.0871     0.9838     0.9323     0.0515
 88 H      0.9152     1.0000     0.0848     0.9851     0.9309     0.0542
 89 H      0.9013     1.0000     0.0987     0.9865     0.9350     0.0515

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9143 B(  0-C ,  4-C ) :   0.8958 B(  0-C ,  5-H ) :   0.9385 
B(  0-C ,  6-H ) :   0.9491 B(  1-C ,  2-C ) :   0.9053 B(  1-C ,  7-H ) :   0.9553 
B(  1-C ,  8-H ) :   0.9502 B(  2-C ,  3-C ) :   0.9078 B(  2-C ,  9-H ) :   0.9574 
B(  2-C , 10-H ) :   0.9501 B(  3-C ,  4-C ) :   0.9093 B(  3-C , 11-H ) :   0.9546 
B(  3-C , 12-H ) :   0.9451 B(  4-C , 13-H ) :   0.9500 B(  4-C , 14-H ) :   0.9421 
B( 15-C , 16-C ) :   0.9167 B( 15-C , 19-C ) :   0.9103 B( 15-C , 20-H ) :   0.9489 
B( 15-C , 21-H ) :   0.9596 B( 16-C , 17-C ) :   0.9271 B( 16-C , 22-H ) :   0.9553 
B( 16-C , 23-H ) :   0.9469 B( 17-C , 18-C ) :   0.8977 B( 17-C , 24-H ) :   0.9539 
B( 17-C , 25-H ) :   0.9445 B( 18-C , 19-C ) :   0.9087 B( 18-C , 26-H ) :   0.9537 
B( 18-C , 27-H ) :   0.9464 B( 19-C , 28-H ) :   0.9519 B( 19-C , 29-H ) :   0.9433 
B( 30-C , 31-C ) :   0.8878 B( 30-C , 34-C ) :   0.9037 B( 30-C , 35-H ) :   0.9640 
B( 30-C , 36-H ) :   0.9553 B( 31-C , 32-C ) :   0.9016 B( 31-C , 37-H ) :   0.9520 
B( 31-C , 38-H ) :   0.9426 B( 32-C , 33-C ) :   0.8948 B( 32-C , 39-H ) :   0.9480 
B( 32-C , 40-H ) :   0.9512 B( 33-C , 34-C ) :   0.9068 B( 33-C , 41-H ) :   0.9469 
B( 33-C , 42-H ) :   0.9483 B( 34-C , 43-H ) :   0.9463 B( 34-C , 44-H ) :   0.9510 
B( 45-C , 46-C ) :   0.9154 B( 45-C , 49-C ) :   0.9074 B( 45-C , 50-H ) :   0.9568 
B( 45-C , 51-H ) :   0.9572 B( 46-C , 47-C ) :   0.9153 B( 46-C , 52-H ) :   0.9550 
B( 46-C , 53-H ) :   0.9518 B( 47-C , 48-C ) :   0.9185 B( 47-C , 54-H ) :   0.9558 
B( 47-C , 55-H ) :   0.9527 B( 48-C , 49-C ) :   0.9068 B( 48-C , 56-H ) :   0.9552 
B( 48-C , 57-H ) :   0.9458 B( 49-C , 58-H ) :   0.9561 B( 49-C , 59-H ) :   0.9465 
B( 60-C , 61-C ) :   0.8988 B( 60-C , 64-C ) :   0.9055 B( 60-C , 65-H ) :   0.9504 
B( 60-C , 66-H ) :   0.9664 B( 61-C , 62-C ) :   0.8972 B( 61-C , 67-H ) :   0.9482 
B( 61-C , 68-H ) :   0.9546 B( 62-C , 63-C ) :   0.8941 B( 62-C , 69-H ) :   0.9494 
B( 62-C , 70-H ) :   0.9492 B( 63-C , 64-C ) :   0.9136 B( 63-C , 71-H ) :   0.9596 
B( 63-C , 72-H ) :   0.9488 B( 64-C , 73-H ) :   0.9531 B( 64-C , 74-H ) :   0.9453 
B( 75-C , 76-C ) :   0.9131 B( 75-C , 79-C ) :   0.9166 B( 75-C , 80-H ) :   0.9517 
B( 75-C , 81-H ) :   0.9480 B( 76-C , 77-C ) :   0.9033 B( 76-C , 82-H ) :   0.9482 
B( 76-C , 83-H ) :   0.9540 B( 77-C , 78-C ) :   0.8803 B( 77-C , 84-H ) :   0.9430 
B( 77-C , 85-H ) :   0.9533 B( 78-C , 79-C ) :   0.9109 B( 78-C , 86-H ) :   0.9515 
B( 78-C , 87-H ) :   0.9598 B( 79-C , 88-H ) :   0.9443 B( 79-C , 89-H ) :   0.9455 



                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2re
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.236826
   1 C :   -0.241903
   2 C :   -0.240835
   3 C :   -0.208575
   4 C :   -0.222141
   5 H :    0.132828
   6 H :    0.108842
   7 H :    0.118467
   8 H :    0.114170
   9 H :    0.118440
  10 H :    0.118588
  11 H :    0.113879
  12 H :    0.121368
  13 H :    0.113662
  14 H :    0.092921
  15 C :   -0.182572
  16 C :   -0.253685
  17 C :   -0.171469
  18 C :   -0.261820
  19 C :   -0.221895
  20 H :    0.117451
  21 H :    0.101036
  22 H :    0.116959
  23 H :    0.113303
  24 H :    0.111855
  25 H :    0.107678
  26 H :    0.100758
  27 H :    0.109310
  28 H :    0.107816
  29 H :    0.107196
  30 C :   -0.196277
  31 C :   -0.227785
  32 C :   -0.249202
  33 C :   -0.228872
  34 C :   -0.206879
  35 H :    0.087722
  36 H :    0.109994
  37 H :    0.107416
  38 H :    0.120419
  39 H :    0.115540
  40 H :    0.119011
  41 H :    0.115066
  42 H :    0.113674
  43 H :    0.114315
  44 H :    0.111135
  45 C :   -0.219017
  46 C :   -0.234795
  47 C :   -0.199092
  48 C :   -0.239329
  49 C :   -0.209129
  50 H :    0.111665
  51 H :    0.118790
  52 H :    0.108366
  53 H :    0.119333
  54 H :    0.121656
  55 H :    0.100892
  56 H :    0.104594
  57 H :    0.112989
  58 H :    0.102215
  59 H :    0.093614
  60 C :   -0.247030
  61 C :   -0.189772
  62 C :   -0.234163
  63 C :   -0.227330
  64 C :   -0.204176
  65 H :    0.113467
  66 H :    0.118180
  67 H :    0.079772
  68 H :    0.113227
  69 H :    0.110288
  70 H :    0.128159
  71 H :    0.105055
  72 H :    0.118628
  73 H :    0.107937
  74 H :    0.109655
  75 C :   -0.193241
  76 C :   -0.261377
  77 C :   -0.144981
  78 C :   -0.261398
  79 C :   -0.211797
  80 H :    0.105237
  81 H :    0.110355
  82 H :    0.105570
  83 H :    0.114427
  84 H :    0.078883
  85 H :    0.103542
  86 H :    0.112904
  87 H :    0.111169
  88 H :    0.107212
  89 H :    0.118764
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258416
   1 C :   -0.268447
   2 C :   -0.280815
   3 C :   -0.268622
   4 C :   -0.269530
   5 H :    0.129597
   6 H :    0.133655
   7 H :    0.125588
   8 H :    0.132665
   9 H :    0.134244
  10 H :    0.133489
  11 H :    0.132201
  12 H :    0.133813
  13 H :    0.131939
  14 H :    0.139187
  15 C :   -0.278094
  16 C :   -0.256043
  17 C :   -0.249548
  18 C :   -0.267528
  19 C :   -0.274058
  20 H :    0.138104
  21 H :    0.140056
  22 H :    0.125304
  23 H :    0.137019
  24 H :    0.126068
  25 H :    0.137876
  26 H :    0.127808
  27 H :    0.126135
  28 H :    0.131597
  29 H :    0.135023
  30 C :   -0.261078
  31 C :   -0.266789
  32 C :   -0.275901
  33 C :   -0.257320
  34 C :   -0.254423
  35 H :    0.135645
  36 H :    0.122621
  37 H :    0.136486
  38 H :    0.127595
  39 H :    0.135315
  40 H :    0.132695
  41 H :    0.133423
  42 H :    0.128903
  43 H :    0.133580
  44 H :    0.127524
  45 C :   -0.267966
  46 C :   -0.253041
  47 C :   -0.249815
  48 C :   -0.251231
  49 C :   -0.257951
  50 H :    0.133791
  51 H :    0.123406
  52 H :    0.135031
  53 H :    0.128516
  54 H :    0.116773
  55 H :    0.132896
  56 H :    0.127010
  57 H :    0.129029
  58 H :    0.140244
  59 H :    0.133151
  60 C :   -0.277899
  61 C :   -0.258947
  62 C :   -0.258075
  63 C :   -0.247964
  64 C :   -0.268442
  65 H :    0.128492
  66 H :    0.124048
  67 H :    0.130163
  68 H :    0.130495
  69 H :    0.134736
  70 H :    0.131467
  71 H :    0.129340
  72 H :    0.123142
  73 H :    0.133745
  74 H :    0.141984
  75 C :   -0.281120
  76 C :   -0.275270
  77 C :   -0.263962
  78 C :   -0.255778
  79 C :   -0.255058
  80 H :    0.135131
  81 H :    0.136541
  82 H :    0.136962
  83 H :    0.129846
  84 H :    0.140583
  85 H :    0.129597
  86 H :    0.128804
  87 H :    0.125973
  88 H :    0.140774
  89 H :    0.132307

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.802723  s :     2.802723
      pz      :     1.017551  p :     3.023930
      px      :     0.992421
      py      :     1.013958
      dz2     :     0.089881  d :     0.389277
      dxz     :     0.068475
      dyz     :     0.042885
      dx2y2   :     0.102666
      dxy     :     0.085370
      f0      :     0.006306  f :     0.042486
      f+1     :     0.004428
      f-1     :     0.002696
      f+2     :     0.006142
      f-2     :     0.007785
      f+3     :     0.007949
      f-3     :     0.007181
  1 C s       :     2.784364  s :     2.784364
      pz      :     1.023721  p :     3.030645
      px      :     0.991758
      py      :     1.015166
      dz2     :     0.054977  d :     0.408767
      dxz     :     0.106279
      dyz     :     0.079972
      dx2y2   :     0.072384
      dxy     :     0.095155
      f0      :     0.004863  f :     0.044671
      f+1     :     0.005660
      f-1     :     0.007832
      f+2     :     0.005093
      f-2     :     0.006713
      f+3     :     0.006402
      f-3     :     0.008109
  2 C s       :     2.775005  s :     2.775005
      pz      :     1.021042  p :     3.028466
      px      :     0.994208
      py      :     1.013215
      dz2     :     0.096885  d :     0.429519
      dxz     :     0.086048
      dyz     :     0.044420
      dx2y2   :     0.100853
      dxy     :     0.101313
      f0      :     0.005049  f :     0.047826
      f+1     :     0.006429
      f-1     :     0.004744
      f+2     :     0.009041
      f-2     :     0.005832
      f+3     :     0.007914
      f-3     :     0.008816
  3 C s       :     2.775212  s :     2.775212
      pz      :     1.011906  p :     3.038810
      px      :     1.013934
      py      :     1.012971
      dz2     :     0.078925  d :     0.408207
      dxz     :     0.092022
      dyz     :     0.062189
      dx2y2   :     0.089145
      dxy     :     0.085925
      f0      :     0.005584  f :     0.046392
      f+1     :     0.006733
      f-1     :     0.005682
      f+2     :     0.007962
      f-2     :     0.005382
      f+3     :     0.007127
      f-3     :     0.007922
  4 C s       :     2.786098  s :     2.786098
      pz      :     1.018197  p :     3.030694
      px      :     1.006953
      py      :     1.005544
      dz2     :     0.085000  d :     0.407623
      dxz     :     0.076419
      dyz     :     0.073019
      dx2y2   :     0.068222
      dxy     :     0.104962
      f0      :     0.005611  f :     0.045115
      f+1     :     0.006087
      f-1     :     0.006257
      f+2     :     0.004552
      f-2     :     0.007380
      f+3     :     0.008437
      f-3     :     0.006791
  5 H s       :     0.806418  s :     0.806418
      pz      :     0.016550  p :     0.063986
      px      :     0.013246
      py      :     0.034189
  6 H s       :     0.805984  s :     0.805984
      pz      :     0.034584  p :     0.060361
      px      :     0.013373
      py      :     0.012404
  7 H s       :     0.806880  s :     0.806880
      pz      :     0.025801  p :     0.067532
      px      :     0.023915
      py      :     0.017815
  8 H s       :     0.803655  s :     0.803655
      pz      :     0.022737  p :     0.063680
      px      :     0.021486
      py      :     0.019458
  9 H s       :     0.802920  s :     0.802920
      pz      :     0.015844  p :     0.062836
      px      :     0.016325
      py      :     0.030667
 10 H s       :     0.802311  s :     0.802311
      pz      :     0.033551  p :     0.064201
      px      :     0.015803
      py      :     0.014847
 11 H s       :     0.799304  s :     0.799304
      pz      :     0.019810  p :     0.068495
      px      :     0.016710
      py      :     0.031976
 12 H s       :     0.799343  s :     0.799343
      pz      :     0.032985  p :     0.066844
      px      :     0.018452
      py      :     0.015406
 13 H s       :     0.800061  s :     0.800061
      pz      :     0.034137  p :     0.068001
      px      :     0.018062
      py      :     0.015801
 14 H s       :     0.801262  s :     0.801262
      pz      :     0.014660  p :     0.059551
      px      :     0.021215
      py      :     0.023675
 15 C s       :     2.762810  s :     2.762810
      pz      :     1.010583  p :     3.024192
      px      :     0.997775
      py      :     1.015834
      dz2     :     0.058670  d :     0.440043
      dxz     :     0.087337
      dyz     :     0.103688
      dx2y2   :     0.099100
      dxy     :     0.091248
      f0      :     0.004433  f :     0.051049
      f+1     :     0.006191
      f-1     :     0.009473
      f+2     :     0.006806
      f-2     :     0.005591
      f+3     :     0.008873
      f-3     :     0.009680
 16 C s       :     2.777287  s :     2.777287
      pz      :     1.022396  p :     3.027478
      px      :     1.010167
      py      :     0.994914
      dz2     :     0.087955  d :     0.406231
      dxz     :     0.058159
      dyz     :     0.065694
      dx2y2   :     0.083178
      dxy     :     0.111245
      f0      :     0.005772  f :     0.045047
      f+1     :     0.005191
      f-1     :     0.003578
      f+2     :     0.006953
      f-2     :     0.007607
      f+3     :     0.007066
      f-3     :     0.008880
 17 C s       :     2.790757  s :     2.790757
      pz      :     1.017837  p :     3.019920
      px      :     1.011410
      py      :     0.990674
      dz2     :     0.078397  d :     0.394783
      dxz     :     0.050496
      dyz     :     0.100131
      dx2y2   :     0.102190
      dxy     :     0.063569
      f0      :     0.005590  f :     0.044087
      f+1     :     0.004922
      f-1     :     0.006899
      f+2     :     0.006910
      f-2     :     0.006341
      f+3     :     0.007447
      f-3     :     0.005978
 18 C s       :     2.783775  s :     2.783775
      pz      :     1.027157  p :     3.030183
      px      :     0.998022
      py      :     1.005004
      dz2     :     0.084912  d :     0.408875
      dxz     :     0.106430
      dyz     :     0.039134
      dx2y2   :     0.108141
      dxy     :     0.070258
      f0      :     0.004747  f :     0.044696
      f+1     :     0.007164
      f-1     :     0.005211
      f+2     :     0.005894
      f-2     :     0.007871
      f+3     :     0.007232
      f-3     :     0.006575
 19 C s       :     2.772026  s :     2.772026
      pz      :     1.015228  p :     3.022865
      px      :     0.995729
      py      :     1.011907
      dz2     :     0.074708  d :     0.430344
      dxz     :     0.079571
      dyz     :     0.076570
      dx2y2   :     0.086016
      dxy     :     0.113479
      f0      :     0.006039  f :     0.048823
      f+1     :     0.003631
      f-1     :     0.006592
      f+2     :     0.005879
      f-2     :     0.008195
      f+3     :     0.009958
      f-3     :     0.008528
 20 H s       :     0.798264  s :     0.798264
      pz      :     0.019823  p :     0.063631
      px      :     0.027934
      py      :     0.015875
 21 H s       :     0.793210  s :     0.793210
      pz      :     0.029651  p :     0.066734
      px      :     0.014370
      py      :     0.022714
 22 H s       :     0.803239  s :     0.803239
      pz      :     0.020173  p :     0.071457
      px      :     0.023603
      py      :     0.027681
 23 H s       :     0.800971  s :     0.800971
      pz      :     0.034345  p :     0.062010
      px      :     0.013199
      py      :     0.014466
 24 H s       :     0.804535  s :     0.804535
      pz      :     0.018245  p :     0.069397
      px      :     0.035965
      py      :     0.015187
 25 H s       :     0.800886  s :     0.800886
      pz      :     0.027691  p :     0.061238
      px      :     0.013109
      py      :     0.020438
 26 H s       :     0.802305  s :     0.802305
      pz      :     0.030917  p :     0.069886
      px      :     0.022768
      py      :     0.016201
 27 H s       :     0.807489  s :     0.807489
      pz      :     0.015140  p :     0.066376
      px      :     0.014711
      py      :     0.036525
 28 H s       :     0.799830  s :     0.799830
      pz      :     0.035816  p :     0.068572
      px      :     0.017386
      py      :     0.015370
 29 H s       :     0.801774  s :     0.801774
      pz      :     0.020316  p :     0.063203
      px      :     0.022944
      py      :     0.019944
 30 C s       :     2.782973  s :     2.782973
      pz      :     0.992882  p :     3.028912
      px      :     1.022739
      py      :     1.013291
      dz2     :     0.108329  d :     0.404728
      dxz     :     0.070136
      dyz     :     0.095004
      dx2y2   :     0.078604
      dxy     :     0.052655
      f0      :     0.006544  f :     0.044466
      f+1     :     0.009195
      f-1     :     0.009473
      f+2     :     0.004499
      f-2     :     0.006081
      f+3     :     0.006184
      f-3     :     0.002490
 31 C s       :     2.790667  s :     2.790667
      pz      :     1.004102  p :     3.031266
      px      :     1.016756
      py      :     1.010408
      dz2     :     0.082015  d :     0.399253
      dxz     :     0.089513
      dyz     :     0.074733
      dx2y2   :     0.084688
      dxy     :     0.068304
      f0      :     0.009973  f :     0.045603
      f+1     :     0.006019
      f-1     :     0.008588
      f+2     :     0.004849
      f-2     :     0.004543
      f+3     :     0.006369
      f-3     :     0.005262
 32 C s       :     2.791424  s :     2.791424
      pz      :     0.989619  p :     3.029551
      px      :     1.026782
      py      :     1.013150
      dz2     :     0.071510  d :     0.411426
      dxz     :     0.096741
      dyz     :     0.105775
      dx2y2   :     0.067474
      dxy     :     0.069927
      f0      :     0.008877  f :     0.043499
      f+1     :     0.004773
      f-1     :     0.005586
      f+2     :     0.006008
      f-2     :     0.007169
      f+3     :     0.004895
      f-3     :     0.006192
 33 C s       :     2.799899  s :     2.799899
      pz      :     0.994869  p :     3.027467
      px      :     1.017614
      py      :     1.014985
      dz2     :     0.102801  d :     0.387528
      dxz     :     0.074928
      dyz     :     0.072390
      dx2y2   :     0.104011
      dxy     :     0.033399
      f0      :     0.005831  f :     0.042425
      f+1     :     0.007671
      f-1     :     0.008737
      f+2     :     0.005335
      f-2     :     0.007211
      f+3     :     0.003987
      f-3     :     0.003654
 34 C s       :     2.791170  s :     2.791170
      pz      :     1.009942  p :     3.033147
      px      :     1.014431
      py      :     1.008775
      dz2     :     0.062841  d :     0.386880
      dxz     :     0.088387
      dyz     :     0.082905
      dx2y2   :     0.060210
      dxy     :     0.092537
      f0      :     0.005848  f :     0.043225
      f+1     :     0.005940
      f-1     :     0.007471
      f+2     :     0.005929
      f-2     :     0.006042
      f+3     :     0.004104
      f-3     :     0.007892
 35 H s       :     0.796799  s :     0.796799
      pz      :     0.015570  p :     0.067556
      px      :     0.037663
      py      :     0.014322
 36 H s       :     0.805854  s :     0.805854
      pz      :     0.017477  p :     0.071526
      px      :     0.020584
      py      :     0.033465
 37 H s       :     0.798639  s :     0.798639
      pz      :     0.016407  p :     0.064875
      px      :     0.018500
      py      :     0.029967
 38 H s       :     0.808931  s :     0.808931
      pz      :     0.018755  p :     0.063474
      px      :     0.031867
      py      :     0.012852
 39 H s       :     0.801995  s :     0.801995
      pz      :     0.020254  p :     0.062690
      px      :     0.026558
      py      :     0.015878
 40 H s       :     0.802927  s :     0.802927
      pz      :     0.021145  p :     0.064377
      px      :     0.018057
      py      :     0.025175
 41 H s       :     0.805442  s :     0.805442
      pz      :     0.013364  p :     0.061135
      px      :     0.034405
      py      :     0.013366
 42 H s       :     0.805980  s :     0.805980
      pz      :     0.013887  p :     0.065117
      px      :     0.014634
      py      :     0.036595
 43 H s       :     0.800798  s :     0.800798
      pz      :     0.025525  p :     0.065622
      px      :     0.023108
      py      :     0.016988
 44 H s       :     0.804329  s :     0.804329
      pz      :     0.017086  p :     0.068146
      px      :     0.027785
      py      :     0.023275
 45 C s       :     2.764454  s :     2.764454
      pz      :     1.020211  p :     3.031290
      px      :     0.994615
      py      :     1.016465
      dz2     :     0.067123  d :     0.424435
      dxz     :     0.101204
      dyz     :     0.084870
      dx2y2   :     0.072656
      dxy     :     0.098582
      f0      :     0.008027  f :     0.047786
      f+1     :     0.006351
      f-1     :     0.005042
      f+2     :     0.007366
      f-2     :     0.006846
      f+3     :     0.006473
      f-3     :     0.007680
 46 C s       :     2.782277  s :     2.782277
      pz      :     1.016069  p :     3.019584
      px      :     0.988415
      py      :     1.015099
      dz2     :     0.098174  d :     0.407093
      dxz     :     0.090678
      dyz     :     0.038384
      dx2y2   :     0.107577
      dxy     :     0.072279
      f0      :     0.004343  f :     0.044088
      f+1     :     0.007370
      f-1     :     0.005327
      f+2     :     0.005699
      f-2     :     0.007858
      f+3     :     0.005837
      f-3     :     0.007654
 47 C s       :     2.769951  s :     2.769951
      pz      :     1.027295  p :     3.025520
      px      :     0.992543
      py      :     1.005682
      dz2     :     0.051624  d :     0.410064
      dxz     :     0.103104
      dyz     :     0.076406
      dx2y2   :     0.082358
      dxy     :     0.096573
      f0      :     0.003873  f :     0.044281
      f+1     :     0.005950
      f-1     :     0.006673
      f+2     :     0.005233
      f-2     :     0.006844
      f+3     :     0.008928
      f-3     :     0.006779
 48 C s       :     2.770283  s :     2.770283
      pz      :     1.016689  p :     3.033695
      px      :     1.001323
      py      :     1.015683
      dz2     :     0.049131  d :     0.402313
      dxz     :     0.089280
      dyz     :     0.108675
      dx2y2   :     0.088014
      dxy     :     0.067212
      f0      :     0.004096  f :     0.044940
      f+1     :     0.006759
      f-1     :     0.007322
      f+2     :     0.006655
      f-2     :     0.005572
      f+3     :     0.006266
      f-3     :     0.008269
 49 C s       :     2.775147  s :     2.775147
      pz      :     1.010423  p :     3.015899
      px      :     0.991829
      py      :     1.013647
      dz2     :     0.099795  d :     0.421605
      dxz     :     0.077027
      dyz     :     0.062931
      dx2y2   :     0.076737
      dxy     :     0.105115
      f0      :     0.004272  f :     0.045300
      f+1     :     0.006814
      f-1     :     0.006606
      f+2     :     0.007877
      f-2     :     0.005987
      f+3     :     0.008306
      f-3     :     0.005439
 50 H s       :     0.802437  s :     0.802437
      pz      :     0.021280  p :     0.063772
      px      :     0.017682
      py      :     0.024810
 51 H s       :     0.804468  s :     0.804468
      pz      :     0.021107  p :     0.072126
      px      :     0.030321
      py      :     0.020698
 52 H s       :     0.801565  s :     0.801565
      pz      :     0.031980  p :     0.063404
      px      :     0.016039
      py      :     0.015384
 53 H s       :     0.805184  s :     0.805184
      pz      :     0.015213  p :     0.066300
      px      :     0.013774
      py      :     0.037313
 54 H s       :     0.807615  s :     0.807615
      pz      :     0.032439  p :     0.075612
      px      :     0.025338
      py      :     0.017835
 55 H s       :     0.800813  s :     0.800813
      pz      :     0.022678  p :     0.066291
      px      :     0.019615
      py      :     0.023999
 56 H s       :     0.802039  s :     0.802039
      pz      :     0.026978  p :     0.070951
      px      :     0.016162
      py      :     0.027810
 57 H s       :     0.800896  s :     0.800896
      pz      :     0.027801  p :     0.070075
      px      :     0.025358
      py      :     0.016916
 58 H s       :     0.796719  s :     0.796719
      pz      :     0.014139  p :     0.063037
      px      :     0.020484
      py      :     0.028413
 59 H s       :     0.799378  s :     0.799378
      pz      :     0.034770  p :     0.067471
      px      :     0.015202
      py      :     0.017499
 60 C s       :     2.759212  s :     2.759212
      pz      :     1.015782  p :     3.030924
      px      :     0.998161
      py      :     1.016982
      dz2     :     0.073248  d :     0.438431
      dxz     :     0.093843
      dyz     :     0.095625
      dx2y2   :     0.073173
      dxy     :     0.102541
      f0      :     0.008230  f :     0.049331
      f+1     :     0.006269
      f-1     :     0.005940
      f+2     :     0.007031
      f-2     :     0.007208
      f+3     :     0.006291
      f-3     :     0.008361
 61 C s       :     2.783921  s :     2.783921
      pz      :     1.016774  p :     3.030793
      px      :     0.994664
      py      :     1.019355
      dz2     :     0.096450  d :     0.398777
      dxz     :     0.086624
      dyz     :     0.046605
      dx2y2   :     0.091144
      dxy     :     0.077953
      f0      :     0.004368  f :     0.045456
      f+1     :     0.007094
      f-1     :     0.006195
      f+2     :     0.008199
      f-2     :     0.006916
      f+3     :     0.005679
      f-3     :     0.007004
 62 C s       :     2.793825  s :     2.793825
      pz      :     1.017922  p :     3.029564
      px      :     0.996914
      py      :     1.014728
      dz2     :     0.056397  d :     0.392797
      dxz     :     0.096597
      dyz     :     0.068113
      dx2y2   :     0.092172
      dxy     :     0.079518
      f0      :     0.004464  f :     0.041889
      f+1     :     0.006668
      f-1     :     0.004802
      f+2     :     0.006184
      f-2     :     0.005364
      f+3     :     0.007614
      f-3     :     0.006795
 63 C s       :     2.788348  s :     2.788348
      pz      :     1.016902  p :     3.029996
      px      :     1.006183
      py      :     1.006912
      dz2     :     0.060493  d :     0.386594
      dxz     :     0.098611
      dyz     :     0.070752
      dx2y2   :     0.078741
      dxy     :     0.077997
      f0      :     0.004550  f :     0.043025
      f+1     :     0.007737
      f-1     :     0.005435
      f+2     :     0.005890
      f-2     :     0.005305
      f+3     :     0.007898
      f-3     :     0.006210
 64 C s       :     2.777875  s :     2.777875
      pz      :     1.011896  p :     3.022438
      px      :     0.997973
      py      :     1.012568
      dz2     :     0.101173  d :     0.419903
      dxz     :     0.077101
      dyz     :     0.039899
      dx2y2   :     0.111340
      dxy     :     0.090390
      f0      :     0.005284  f :     0.048227
      f+1     :     0.005384
      f-1     :     0.004923
      f+2     :     0.009406
      f-2     :     0.007563
      f+3     :     0.007515
      f-3     :     0.008151
 65 H s       :     0.802904  s :     0.802904
      pz      :     0.022626  p :     0.068604
      px      :     0.020785
      py      :     0.025193
 66 H s       :     0.801726  s :     0.801726
      pz      :     0.022153  p :     0.074227
      px      :     0.029268
      py      :     0.022806
 67 H s       :     0.802915  s :     0.802915
      pz      :     0.033607  p :     0.066922
      px      :     0.015537
      py      :     0.017778
 68 H s       :     0.802344  s :     0.802344
      pz      :     0.015367  p :     0.067161
      px      :     0.016771
      py      :     0.035022
 69 H s       :     0.801533  s :     0.801533
      pz      :     0.027465  p :     0.063731
      px      :     0.021224
      py      :     0.015042
 70 H s       :     0.800144  s :     0.800144
      pz      :     0.018327  p :     0.068389
      px      :     0.017410
      py      :     0.032652
 71 H s       :     0.806455  s :     0.806455
      pz      :     0.020210  p :     0.064205
      px      :     0.017261
      py      :     0.026734
 72 H s       :     0.805938  s :     0.805938
      pz      :     0.032519  p :     0.070920
      px      :     0.022324
      py      :     0.016077
 73 H s       :     0.801948  s :     0.801948
      pz      :     0.015573  p :     0.064307
      px      :     0.015616
      py      :     0.033118
 74 H s       :     0.796982  s :     0.796982
      pz      :     0.033941  p :     0.061034
      px      :     0.013406
      py      :     0.013686
 75 C s       :     2.772919  s :     2.772919
      pz      :     1.003454  p :     3.023336
      px      :     1.011668
      py      :     1.008214
      dz2     :     0.113790  d :     0.436509
      dxz     :     0.038800
      dyz     :     0.076876
      dx2y2   :     0.108282
      dxy     :     0.098761
      f0      :     0.005626  f :     0.048357
      f+1     :     0.004074
      f-1     :     0.007035
      f+2     :     0.007210
      f-2     :     0.008741
      f+3     :     0.007757
      f-3     :     0.007912
 76 C s       :     2.778795  s :     2.778795
      pz      :     1.004919  p :     3.018548
      px      :     1.016795
      py      :     0.996834
      dz2     :     0.091791  d :     0.430781
      dxz     :     0.068900
      dyz     :     0.108140
      dx2y2   :     0.057292
      dxy     :     0.104659
      f0      :     0.007807  f :     0.047146
      f+1     :     0.004855
      f-1     :     0.009214
      f+2     :     0.005869
      f-2     :     0.007760
      f+3     :     0.005035
      f-3     :     0.006608
 77 C s       :     2.773345  s :     2.773345
      pz      :     1.012996  p :     3.032119
      px      :     1.008551
      py      :     1.010571
      dz2     :     0.076998  d :     0.411069
      dxz     :     0.101056
      dyz     :     0.073782
      dx2y2   :     0.067961
      dxy     :     0.091272
      f0      :     0.007571  f :     0.047429
      f+1     :     0.006147
      f-1     :     0.006965
      f+2     :     0.008760
      f-2     :     0.004828
      f+3     :     0.004342
      f-3     :     0.008815
 78 C s       :     2.790946  s :     2.790946
      pz      :     0.998635  p :     3.024116
      px      :     1.016548
      py      :     1.008933
      dz2     :     0.090414  d :     0.397488
      dxz     :     0.050323
      dyz     :     0.100460
      dx2y2   :     0.098081
      dxy     :     0.058210
      f0      :     0.006064  f :     0.043228
      f+1     :     0.006832
      f-1     :     0.006700
      f+2     :     0.004092
      f-2     :     0.007292
      f+3     :     0.006964
      f-3     :     0.005285
 79 C s       :     2.797504  s :     2.797504
      pz      :     0.994288  p :     3.021488
      px      :     1.018653
      py      :     1.008547
      dz2     :     0.079349  d :     0.392769
      dxz     :     0.098950
      dyz     :     0.062131
      dx2y2   :     0.088971
      dxy     :     0.063368
      f0      :     0.006056  f :     0.043298
      f+1     :     0.005191
      f-1     :     0.008071
      f+2     :     0.006562
      f-2     :     0.005872
      f+3     :     0.007075
      f-3     :     0.004472
 80 H s       :     0.800808  s :     0.800808
      pz      :     0.015203  p :     0.064062
      px      :     0.033173
      py      :     0.015686
 81 H s       :     0.800037  s :     0.800037
      pz      :     0.035472  p :     0.063422
      px      :     0.013818
      py      :     0.014132
 82 H s       :     0.804696  s :     0.804696
      pz      :     0.018902  p :     0.058343
      px      :     0.018547
      py      :     0.020893
 83 H s       :     0.803151  s :     0.803151
      pz      :     0.014921  p :     0.067003
      px      :     0.032408
      py      :     0.019674
 84 H s       :     0.791263  s :     0.791263
      pz      :     0.014795  p :     0.068154
      px      :     0.029519
      py      :     0.023841
 85 H s       :     0.799961  s :     0.799961
      pz      :     0.026892  p :     0.070441
      px      :     0.027069
      py      :     0.016480
 86 H s       :     0.808328  s :     0.808328
      pz      :     0.013377  p :     0.062868
      px      :     0.035965
      py      :     0.013526
 87 H s       :     0.802839  s :     0.802839
      pz      :     0.032079  p :     0.071189
      px      :     0.018148
      py      :     0.020962
 88 H s       :     0.800390  s :     0.800390
      pz      :     0.021902  p :     0.058836
      px      :     0.024951
      py      :     0.011983
 89 H s       :     0.804044  s :     0.804044
      pz      :     0.014239  p :     0.063649
      px      :     0.015729
      py      :     0.033681


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2368     6.0000    -0.2368     3.9927     3.6600     0.3327
  1 C      6.2419     6.0000    -0.2419     3.9809     3.6582     0.3227
  2 C      6.2408     6.0000    -0.2408     3.9855     3.6635     0.3220
  3 C      6.2086     6.0000    -0.2086     4.0137     3.6941     0.3196
  4 C      6.2221     6.0000    -0.2221     3.9780     3.6517     0.3262
  5 H      0.8672     1.0000     0.1328     0.9698     0.9188     0.0509
  6 H      0.8912     1.0000     0.1088     0.9771     0.9235     0.0536
  7 H      0.8815     1.0000     0.1185     0.9727     0.9220     0.0507
  8 H      0.8858     1.0000     0.1142     0.9759     0.9241     0.0519
  9 H      0.8816     1.0000     0.1184     0.9752     0.9229     0.0523
 10 H      0.8814     1.0000     0.1186     0.9713     0.9198     0.0514
 11 H      0.8861     1.0000     0.1139     0.9813     0.9310     0.0502
 12 H      0.8786     1.0000     0.1214     0.9751     0.9260     0.0491
 13 H      0.8863     1.0000     0.1137     0.9879     0.9378     0.0502
 14 H      0.9071     1.0000     0.0929     0.9837     0.9258     0.0579
 15 C      6.1826     6.0000    -0.1826     3.9875     3.6797     0.3077
 16 C      6.2537     6.0000    -0.2537     4.0428     3.7275     0.3154
 17 C      6.1715     6.0000    -0.1715     3.9833     3.6658     0.3175
 18 C      6.2618     6.0000    -0.2618     3.9845     3.6615     0.3230
 19 C      6.2219     6.0000    -0.2219     3.9824     3.6664     0.3160
 20 H      0.8825     1.0000     0.1175     0.9760     0.9256     0.0504
 21 H      0.8990     1.0000     0.1010     0.9791     0.9281     0.0510
 22 H      0.8830     1.0000     0.1170     0.9770     0.9286     0.0485
 23 H      0.8867     1.0000     0.1133     0.9767     0.9247     0.0520
 24 H      0.8881     1.0000     0.1119     0.9843     0.9354     0.0489
 25 H      0.8923     1.0000     0.1077     0.9785     0.9263     0.0522
 26 H      0.8992     1.0000     0.1008     0.9840     0.9329     0.0511
 27 H      0.8907     1.0000     0.1093     0.9824     0.9312     0.0512
 28 H      0.8922     1.0000     0.1078     0.9841     0.9345     0.0496
 29 H      0.8928     1.0000     0.1072     0.9789     0.9276     0.0513
 30 C      6.1963     6.0000    -0.1963     3.9558     3.6364     0.3194
 31 C      6.2278     6.0000    -0.2278     3.9687     3.6454     0.3233
 32 C      6.2492     6.0000    -0.2492     3.9644     3.6384     0.3261
 33 C      6.2289     6.0000    -0.2289     3.9818     3.6596     0.3222
 34 C      6.2069     6.0000    -0.2069     3.9854     3.6665     0.3190
 35 H      0.9123     1.0000     0.0877     1.0042     0.9508     0.0534
 36 H      0.8900     1.0000     0.1100     0.9800     0.9311     0.0489
 37 H      0.8926     1.0000     0.1074     0.9761     0.9245     0.0517
 38 H      0.8796     1.0000     0.1204     0.9773     0.9260     0.0513
 39 H      0.8845     1.0000     0.1155     0.9707     0.9182     0.0526
 40 H      0.8810     1.0000     0.1190     0.9751     0.9228     0.0523
 41 H      0.8849     1.0000     0.1151     0.9743     0.9221     0.0521
 42 H      0.8863     1.0000     0.1137     0.9805     0.9296     0.0509
 43 H      0.8857     1.0000     0.1143     0.9809     0.9309     0.0500
 44 H      0.8889     1.0000     0.1111     0.9843     0.9335     0.0508
 45 C      6.2190     6.0000    -0.2190     4.0091     3.6966     0.3125
 46 C      6.2348     6.0000    -0.2348     4.0070     3.6876     0.3195
 47 C      6.1991     6.0000    -0.1991     4.0056     3.6928     0.3128
 48 C      6.2393     6.0000    -0.2393     4.0113     3.6951     0.3162
 49 C      6.2091     6.0000    -0.2091     3.9945     3.6713     0.3232
 50 H      0.8883     1.0000     0.1117     0.9744     0.9222     0.0522
 51 H      0.8812     1.0000     0.1188     0.9725     0.9245     0.0479
 52 H      0.8916     1.0000     0.1084     0.9742     0.9214     0.0528
 53 H      0.8807     1.0000     0.1193     0.9740     0.9237     0.0503
 54 H      0.8783     1.0000     0.1217     0.9797     0.9329     0.0467
 55 H      0.8991     1.0000     0.1009     0.9806     0.9288     0.0518
 56 H      0.8954     1.0000     0.1046     0.9800     0.9305     0.0495
 57 H      0.8870     1.0000     0.1130     0.9832     0.9333     0.0500
 58 H      0.8978     1.0000     0.1022     0.9780     0.9257     0.0523
 59 H      0.9064     1.0000     0.0936     0.9878     0.9330     0.0547
 60 C      6.2470     6.0000    -0.2470     3.9724     3.6569     0.3155
 61 C      6.1898     6.0000    -0.1898     3.9598     3.6407     0.3191
 62 C      6.2342     6.0000    -0.2342     3.9599     3.6332     0.3267
 63 C      6.2273     6.0000    -0.2273     4.0059     3.6843     0.3215
 64 C      6.2042     6.0000    -0.2042     3.9755     3.6606     0.3149
 65 H      0.8865     1.0000     0.1135     0.9740     0.9247     0.0493
 66 H      0.8818     1.0000     0.1182     0.9749     0.9269     0.0480
 67 H      0.9202     1.0000     0.0798     1.0001     0.9458     0.0544
 68 H      0.8868     1.0000     0.1132     0.9818     0.9319     0.0499
 69 H      0.8897     1.0000     0.1103     0.9818     0.9288     0.0530
 70 H      0.8718     1.0000     0.1282     0.9744     0.9248     0.0497
 71 H      0.8949     1.0000     0.1051     0.9849     0.9324     0.0524
 72 H      0.8814     1.0000     0.1186     0.9793     0.9309     0.0484
 73 H      0.8921     1.0000     0.1079     0.9795     0.9283     0.0513
 74 H      0.8903     1.0000     0.1097     0.9791     0.9272     0.0519
 75 C      6.1932     6.0000    -0.1932     3.9938     3.6827     0.3110
 76 C      6.2614     6.0000    -0.2614     4.0038     3.6847     0.3191
 77 C      6.1450     6.0000    -0.1450     3.9280     3.6173     0.3108
 78 C      6.2614     6.0000    -0.2614     3.9883     3.6643     0.3240
 79 C      6.2118     6.0000    -0.2118     3.9983     3.6789     0.3194
 80 H      0.8948     1.0000     0.1052     0.9771     0.9257     0.0514
 81 H      0.8896     1.0000     0.1104     0.9759     0.9247     0.0512
 82 H      0.8944     1.0000     0.1056     0.9738     0.9194     0.0544
 83 H      0.8856     1.0000     0.1144     0.9772     0.9269     0.0503
 84 H      0.9211     1.0000     0.0789     0.9969     0.9432     0.0537
 85 H      0.8965     1.0000     0.1035     0.9797     0.9306     0.0490
 86 H      0.8871     1.0000     0.1129     0.9729     0.9210     0.0519
 87 H      0.8888     1.0000     0.1112     0.9759     0.9255     0.0504
 88 H      0.8928     1.0000     0.1072     0.9770     0.9237     0.0533
 89 H      0.8812     1.0000     0.1188     0.9786     0.9280     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9179 B(  0-C ,  4-C ) :   0.9040 B(  0-C ,  5-H ) :   0.9246 
B(  0-C ,  6-H ) :   0.9355 B(  1-C ,  2-C ) :   0.9133 B(  1-C ,  7-H ) :   0.9406 
B(  1-C ,  8-H ) :   0.9348 B(  2-C ,  3-C ) :   0.9166 B(  2-C ,  9-H ) :   0.9397 
B(  2-C , 10-H ) :   0.9350 B(  3-C ,  4-C ) :   0.9194 B(  3-C , 11-H ) :   0.9378 
B(  3-C , 12-H ) :   0.9319 B(  4-C , 13-H ) :   0.9379 B(  4-C , 14-H ) :   0.9252 
B( 15-C , 16-C ) :   0.9291 B( 15-C , 19-C ) :   0.9205 B( 15-C , 20-H ) :   0.9345 
B( 15-C , 21-H ) :   0.9443 B( 16-C , 17-C ) :   0.9351 B( 16-C , 22-H ) :   0.9425 
B( 16-C , 23-H ) :   0.9314 B( 17-C , 18-C ) :   0.9079 B( 17-C , 24-H ) :   0.9431 
B( 17-C , 25-H ) :   0.9289 B( 18-C , 19-C ) :   0.9105 B( 18-C , 26-H ) :   0.9425 
B( 18-C , 27-H ) :   0.9341 B( 19-C , 28-H ) :   0.9403 B( 19-C , 29-H ) :   0.9303 
B( 30-C , 31-C ) :   0.8898 B( 30-C , 34-C ) :   0.9084 B( 30-C , 35-H ) :   0.9515 
B( 30-C , 36-H ) :   0.9449 B( 31-C , 32-C ) :   0.9102 B( 31-C , 37-H ) :   0.9386 
B( 31-C , 38-H ) :   0.9312 B( 32-C , 33-C ) :   0.9072 B( 32-C , 39-H ) :   0.9325 
B( 32-C , 40-H ) :   0.9378 B( 33-C , 34-C ) :   0.9125 B( 33-C , 41-H ) :   0.9332 
B( 33-C , 42-H ) :   0.9361 B( 34-C , 43-H ) :   0.9342 B( 34-C , 44-H ) :   0.9413 
B( 45-C , 46-C ) :   0.9243 B( 45-C , 49-C ) :   0.9226 B( 45-C , 50-H ) :   0.9382 
B( 45-C , 51-H ) :   0.9449 B( 46-C , 47-C ) :   0.9263 B( 46-C , 52-H ) :   0.9384 
B( 46-C , 53-H ) :   0.9374 B( 47-C , 48-C ) :   0.9262 B( 47-C , 54-H ) :   0.9430 
B( 47-C , 55-H ) :   0.9385 B( 48-C , 49-C ) :   0.9145 B( 48-C , 56-H ) :   0.9423 
B( 48-C , 57-H ) :   0.9330 B( 49-C , 58-H ) :   0.9365 B( 49-C , 59-H ) :   0.9345 
B( 60-C , 61-C ) :   0.8988 B( 60-C , 64-C ) :   0.9149 B( 60-C , 65-H ) :   0.9386 
B( 60-C , 66-H ) :   0.9519 B( 61-C , 62-C ) :   0.9054 B( 61-C , 67-H ) :   0.9340 
B( 61-C , 68-H ) :   0.9406 B( 62-C , 63-C ) :   0.9034 B( 62-C , 69-H ) :   0.9364 
B( 62-C , 70-H ) :   0.9352 B( 63-C , 64-C ) :   0.9203 B( 63-C , 71-H ) :   0.9433 
B( 63-C , 72-H ) :   0.9366 B( 64-C , 73-H ) :   0.9401 B( 64-C , 74-H ) :   0.9307 
B( 75-C , 76-C ) :   0.9219 B( 75-C , 79-C ) :   0.9318 B( 75-C , 80-H ) :   0.9369 
B( 75-C , 81-H ) :   0.9343 B( 76-C , 77-C ) :   0.9154 B( 76-C , 82-H ) :   0.9311 
B( 76-C , 83-H ) :   0.9416 B( 77-C , 78-C ) :   0.8915 B( 77-C , 84-H ) :   0.9309 
B( 77-C , 85-H ) :   0.9452 B( 78-C , 79-C ) :   0.9175 B( 78-C , 86-H ) :   0.9401 
B( 78-C , 87-H ) :   0.9442 B( 79-C , 88-H ) :   0.9309 B( 79-C , 89-H ) :   0.9318 



-------
TIMINGS
-------

Total time                : 1811.392 sec
Integral trafo            :   18.041 sec (  1.0%)
FC preparation            :   41.725 sec (  2.3%)
I/O of integrals          :    0.560 sec (  0.0%)
K(i,j) Operators          :   99.714 sec (  5.5%)
T(i,j) pair energies      :    8.154 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.869 sec (  0.0%)
Gamma(ia|P)               :   91.795 sec (  5.1%)
Gamma-Trafo               :    6.762 sec (  0.4%)
D(virtual)                :    2.750 sec (  0.2%)
D(internal)               :  254.216 sec ( 14.0%)
W(virtual)                :    5.499 sec (  0.3%)
W(internal)               :  594.461 sec ( 32.8%)
L(virtual)                :   92.919 sec (  5.1%)
L(internal)               :    3.359 sec (  0.2%)
G(D)                      :   23.312 sec (  1.3%)
G(Z)                      :   24.275 sec (  1.3%)
Z-Vector Solution         :   58.809 sec (  3.2%)
3-Index Derivative        :  125.903 sec (  7.0%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   25.380 sec (  1.4%)
Separable Gradient (COSX) :  183.510 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.305446057 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02992890   0.01696489   0.00790538
  1:   0.00535346  -0.01890505   0.00336453
  2:   0.01903642   0.02283880  -0.00380509
  3:   0.00472942  -0.00405178   0.01337851
  4:  -0.00298787  -0.05231091  -0.02000029
  5:  -0.00948525   0.01327171   0.00714591
  6:   0.00208770  -0.00872884  -0.02294144
  7:  -0.00014205   0.00510324   0.00668040
  8:  -0.00962078  -0.00584336   0.00774965
  9:  -0.00872357  -0.00871278   0.00658340
 10:  -0.01389309  -0.00609902   0.00073535
 11:  -0.00514531   0.00338696  -0.01313987
 12:  -0.01086386   0.00239719   0.00046676
 13:  -0.00665297   0.01367125  -0.00212408
 14:   0.00677158   0.02508011   0.00591637
 15:   0.01660130  -0.01353117  -0.00669003
 16:   0.00464357   0.01982358   0.03442037
 17:   0.03906716   0.00601701   0.00961235
 18:   0.00193324  -0.01266717   0.01428372
 19:  -0.01914131   0.04481911   0.00666676
 20:  -0.01026012  -0.00568167   0.00358854
 21:  -0.00471080  -0.01687132   0.00243641
 22:  -0.01698694  -0.01285029  -0.01417682
 23:   0.00312916   0.00626002  -0.01068646
 24:  -0.01575440   0.00292577   0.00651866
 25:  -0.01191842  -0.01794305  -0.00754682
 26:   0.00383872   0.00082409  -0.02193337
 27:  -0.00191269   0.00137584  -0.00148992
 28:   0.01345057   0.00175817  -0.00941408
 29:  -0.00182009  -0.00299217  -0.00651661
 30:   0.01684668  -0.02511367  -0.00278388
 31:  -0.01211906   0.00549818   0.03338900
 32:  -0.00968958  -0.01098003  -0.03883913
 33:  -0.00166329   0.02327122  -0.01247324
 34:  -0.00980362   0.00539514  -0.03048509
 35:  -0.00196560   0.00342765   0.01279666
 36:  -0.00584439   0.01962584   0.01198925
 37:   0.00363868  -0.01063572  -0.01726404
 38:  -0.01465491  -0.00445343   0.00320532
 39:   0.00258434  -0.00746211   0.01425495
 40:   0.00058466   0.00234394   0.00759165
 41:   0.01815023  -0.00188465  -0.00244517
 42:   0.00033993   0.00501795  -0.00013631
 43:   0.01297252  -0.00216313   0.00765409
 44:   0.00120093  -0.00238726   0.01376543
 45:  -0.01551420  -0.02855177   0.02391227
 46:   0.00193291   0.01038806  -0.02733197
 47:   0.02497484  -0.02136758   0.03835485
 48:   0.03388016  -0.02874796  -0.00536035
 49:   0.00809285   0.03150486   0.00899844
 50:  -0.01054934   0.00227032   0.00408003
 51:   0.01372703   0.01768577  -0.02178150
 52:  -0.01292781   0.00544221   0.00412319
 53:  -0.00260584  -0.00111472   0.01101085
 54:  -0.02156983   0.00922603  -0.03744015
 55:  -0.00069693  -0.00388807   0.00660769
 56:   0.01027072   0.02101166  -0.01151455
 57:  -0.01765398  -0.00349459   0.00933586
 58:  -0.00852782  -0.00352236  -0.00199119
 59:  -0.00367613  -0.00627835   0.00011090
 60:   0.00562949   0.01689695  -0.00932231
 61:   0.00510756  -0.02483626   0.01451194
 62:   0.00885379  -0.01085393  -0.00513509
 63:  -0.02613335   0.01016403  -0.03231271
 64:   0.00783855  -0.00164980   0.01530752
 65:   0.00082416   0.00748258   0.01776540
 66:  -0.02845013  -0.02051248  -0.01792284
 67:   0.00955386   0.00800798   0.00512858
 68:   0.00650708   0.00664004  -0.00972436
 69:  -0.00737329   0.01089862   0.00456740
 70:   0.00644797  -0.00239655   0.00489195
 71:  -0.00636216   0.00231595   0.00625039
 72:   0.01622308   0.01119505   0.01000936
 73:  -0.00116942   0.00129727   0.01294430
 74:   0.00192001  -0.01716742  -0.01295381
 75:   0.01673320   0.00465455  -0.01459852
 76:  -0.02538683  -0.03191879  -0.01904219
 77:  -0.01506153   0.00988034  -0.03151850
 78:  -0.00530259   0.00234356  -0.01558598
 79:  -0.03081581  -0.00736745   0.01398056
 80:  -0.00328195   0.00440646   0.00074925
 81:   0.00214182   0.00250083   0.00439127
 82:   0.00509857   0.02053650   0.01162044
 83:   0.00585157  -0.00196447   0.00901342
 84:   0.01288178  -0.01250463   0.00326967
 85:   0.00586403  -0.00532467   0.02207726
 86:   0.01195858  -0.00319558  -0.00500953
 87:   0.00429987   0.02604656   0.00678574
 88:   0.01640501   0.00482126   0.01874491
 89:  -0.00110850  -0.01027701  -0.00686687

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.235462
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.305446056959
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (34.058794, 37.800735 35.658333)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24385      -0.09543      -0.31909
Nuclear contribution   :     -0.28920       0.09640       0.30527
                        -----------------------------------------
Total Dipole Moment    :     -0.04535       0.00098      -0.01382
                        -----------------------------------------
Magnitude (a.u.)       :      0.04742
Magnitude (Debye)      :      0.12053



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004942     0.001812     0.001713 
Rotational constants in MHz :   148.165482    54.307706    51.344718 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.018620    -0.028217    -0.033253 
x,y,z [Debye]:     0.047327    -0.071721    -0.084522 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (34.058794, 37.800735 35.658333)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24276      -0.09414      -0.31844
Nuclear contribution   :     -0.28920       0.09640       0.30527
                        -----------------------------------------
Total Dipole Moment    :     -0.04645       0.00227      -0.01317
                        -----------------------------------------
Magnitude (a.u.)       :      0.04833
Magnitude (Debye)      :      0.12285



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004942     0.001812     0.001713 
Rotational constants in MHz :   148.165482    54.307706    51.344718 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.017716    -0.028476    -0.034800 
x,y,z [Debye]:     0.045031    -0.072381    -0.088455 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (34.058794, 37.800735 35.658333)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.23210      -0.07356      -0.30973
Nuclear contribution   :     -0.28920       0.09640       0.30527
                        -----------------------------------------
Total Dipole Moment    :     -0.05710       0.02284      -0.00446
                        -----------------------------------------
Magnitude (a.u.)       :      0.06166
Magnitude (Debye)      :      0.15672



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004942     0.001812     0.001713 
Rotational constants in MHz :   148.165482    54.307706    51.344718 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.001153    -0.031617    -0.052924 
x,y,z [Debye]:     0.002929    -0.080363    -0.134521 

 

Timings for individual modules:

Sum of individual times         ...     2072.583 sec (=  34.543 min)
GTO integral calculation        ...        7.358 sec (=   0.123 min)   0.4 %
SCF iterations                  ...      250.265 sec (=   4.171 min)  12.1 %
MP2 module                      ...     1814.960 sec (=  30.249 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 39 seconds 207 msec
