
                                 *****************
                                 * 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  12.33  22.2  16.97  #1
| 14>   C  13.69  22.78  16.56  #2
| 15>   C  14.8  21.86  17.12  #3
| 16>   C  14.13  21.13  18.25  #4
| 17>   C  12.62  21.16  18.09  #5
| 18>   H  11.9  21.83  16.06  #6
| 19>   H  11.72  23.07  17.38  #7
| 20>   H  13.79  23.88  16.88  #8
| 21>   H  13.78  22.87  15.5  #9
| 22>   H  15.62  22.49  17.51  #10
| 23>   H  15.11  21.17  16.38  #11
| 24>   H  14.53  21.58  19.17  #12
| 25>   H  14.47  20.08  18.29  #13
| 26>   H  12.19  21.37  19.11  #14
| 27>   H  12.3  20.21  17.83  #15
| 28>   C  18.27  23.98  18.19  #16
| 29>   C  18.32  22.43  18.62  #17
| 30>   C  19.93  22.15  18.54  #18
| 31>   C  20.65  23.53  18.56  #19
| 32>   C  19.7  24.48  17.95  #20
| 33>   H  17.83  24.58  18.98  #21
| 34>   H  17.66  24.04  17.26  #22
| 35>   H  17.96  21.73  17.88  #23
| 36>   H  17.79  22.19  19.6  #24
| 37>   H  20.36  21.55  17.78  #25
| 38>   H  20.24  21.59  19.49  #26
| 39>   H  21.6  23.41  18  #27
| 40>   H  20.98  23.86  19.55  #28
| 41>   H  19.91  24.69  16.95  #29
| 42>   H  19.8  25.48  18.45  #30
| 43>   C  17.35  22.11  13.97  #31
| 44>   C  17.41  23.69  14.05  #32
| 45>   C  18.8  24.13  13.78  #33
| 46>   C  19.62  22.91  14.2  #34
| 47>   C  18.72  21.65  14.3  #35
| 48>   H  16.94  21.89  12.99  #36
| 49>   H  16.58  21.87  14.71  #37
| 50>   H  17.06  24.02  15.03  #38
| 51>   H  16.7  23.98  13.25  #39
| 52>   H  19.11  25.08  14.17  #40
| 53>   H  19.03  24.27  12.7  #41
| 54>   H  20.2  23.12  15.07  #42
| 55>   H  20.36  22.67  13.39  #43
| 56>   H  18.87  21.28  15.28  #44
| 57>   H  19.04  21  13.61  #45
| 58>   C  16.92  18.84  21.41  #46
| 59>   C  18.09  18.63  22.3  #47
| 60>   C  18.27  19.9  23.08  #48
| 61>   C  17.09  20.8  22.92  #49
| 62>   C  16.46  20.3  21.67  #50
| 63>   H  16.21  18.15  21.77  #51
| 64>   H  17.1  18.57  20.37  #52
| 65>   H  19  18.3  21.78  #53
| 66>   H  17.91  17.83  23.07  #54
| 67>   H  19.17  20.43  22.85  #55
| 68>   H  18.4  19.7  24.18  #56
| 69>   H  17.39  21.9  22.85  #57
| 70>   H  16.4  20.63  23.78  #58
| 71>   H  16.77  20.96  20.93  #59
| 72>   H  15.39  20.36  21.77  #60
| 73>   C  21.79  28.21  18.81  #61
| 74>   C  21.94  26.96  19.65  #62
| 75>   C  23.34  27  20.42  #63
| 76>   C  23.97  28.35  19.98  #64
| 77>   C  23.11  29  18.9  #65
| 78>   H  21.05  28.79  19.38  #66
| 79>   H  21.32  28  17.86  #67
| 80>   H  21.76  26.07  18.97  #68
| 81>   H  21.23  26.97  20.48  #69
| 82>   H  23.99  26.22  20.06  #70
| 83>   H  23.2  26.9  21.46  #71
| 84>   H  24.98  28.3  19.71  #72
| 85>   H  24.09  28.96  20.85  #73
| 86>   H  23.72  29.05  17.97  #74
| 87>   H  22.95  30.02  19.16  #75
| 88>   C  16.83  27.14  17.09  #76
| 89>   C  15.59  26.69  16.35  #77
| 90>   C  14.43  27.01  17.27  #78
| 91>   C  15.05  27.24  18.69  #79
| 92>   C  16.55  27.17  18.57  #80
| 93>   H  16.95  28.12  16.72  #81
| 94>   H  17.67  26.47  16.83  #82
| 95>   H  15.59  25.64  16.03  #83
| 96>   H  15.33  27.19  15.43  #84
| 97>   H  13.61  26.29  17.3  #85
| 98>   H  13.96  27.92  16.93  #86
| 99>   H  14.77  26.53  19.46  #87
|100>   H  14.83  28.23  18.94  #88
|101>   H  17.01  26.28  19.01  #89
|102>   H  16.95  28.13  18.95  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.330000   22.200000   16.970000
  C     13.690000   22.780000   16.560000
  C     14.800000   21.860000   17.120000
  C     14.130000   21.130000   18.250000
  C     12.620000   21.160000   18.090000
  H     11.900000   21.830000   16.060000
  H     11.720000   23.070000   17.380000
  H     13.790000   23.880000   16.880000
  H     13.780000   22.870000   15.500000
  H     15.620000   22.490000   17.510000
  H     15.110000   21.170000   16.380000
  H     14.530000   21.580000   19.170000
  H     14.470000   20.080000   18.290000
  H     12.190000   21.370000   19.110000
  H     12.300000   20.210000   17.830000
  C     18.270000   23.980000   18.190000
  C     18.320000   22.430000   18.620000
  C     19.930000   22.150000   18.540000
  C     20.650000   23.530000   18.560000
  C     19.700000   24.480000   17.950000
  H     17.830000   24.580000   18.980000
  H     17.660000   24.040000   17.260000
  H     17.960000   21.730000   17.880000
  H     17.790000   22.190000   19.600000
  H     20.360000   21.550000   17.780000
  H     20.240000   21.590000   19.490000
  H     21.600000   23.410000   18.000000
  H     20.980000   23.860000   19.550000
  H     19.910000   24.690000   16.950000
  H     19.800000   25.480000   18.450000
  C     17.350000   22.110000   13.970000
  C     17.410000   23.690000   14.050000
  C     18.800000   24.130000   13.780000
  C     19.620000   22.910000   14.200000
  C     18.720000   21.650000   14.300000
  H     16.940000   21.890000   12.990000
  H     16.580000   21.870000   14.710000
  H     17.060000   24.020000   15.030000
  H     16.700000   23.980000   13.250000
  H     19.110000   25.080000   14.170000
  H     19.030000   24.270000   12.700000
  H     20.200000   23.120000   15.070000
  H     20.360000   22.670000   13.390000
  H     18.870000   21.280000   15.280000
  H     19.040000   21.000000   13.610000
  C     16.920000   18.840000   21.410000
  C     18.090000   18.630000   22.300000
  C     18.270000   19.900000   23.080000
  C     17.090000   20.800000   22.920000
  C     16.460000   20.300000   21.670000
  H     16.210000   18.150000   21.770000
  H     17.100000   18.570000   20.370000
  H     19.000000   18.300000   21.780000
  H     17.910000   17.830000   23.070000
  H     19.170000   20.430000   22.850000
  H     18.400000   19.700000   24.180000
  H     17.390000   21.900000   22.850000
  H     16.400000   20.630000   23.780000
  H     16.770000   20.960000   20.930000
  H     15.390000   20.360000   21.770000
  C     21.790000   28.210000   18.810000
  C     21.940000   26.960000   19.650000
  C     23.340000   27.000000   20.420000
  C     23.970000   28.350000   19.980000
  C     23.110000   29.000000   18.900000
  H     21.050000   28.790000   19.380000
  H     21.320000   28.000000   17.860000
  H     21.760000   26.070000   18.970000
  H     21.230000   26.970000   20.480000
  H     23.990000   26.220000   20.060000
  H     23.200000   26.900000   21.460000
  H     24.980000   28.300000   19.710000
  H     24.090000   28.960000   20.850000
  H     23.720000   29.050000   17.970000
  H     22.950000   30.020000   19.160000
  C     16.830000   27.140000   17.090000
  C     15.590000   26.690000   16.350000
  C     14.430000   27.010000   17.270000
  C     15.050000   27.240000   18.690000
  C     16.550000   27.170000   18.570000
  H     16.950000   28.120000   16.720000
  H     17.670000   26.470000   16.830000
  H     15.590000   25.640000   16.030000
  H     15.330000   27.190000   15.430000
  H     13.610000   26.290000   17.300000
  H     13.960000   27.920000   16.930000
  H     14.770000   26.530000   19.460000
  H     14.830000   28.230000   18.940000
  H     17.010000   26.280000   19.010000
  H     16.950000   28.130000   18.950000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.300323   41.951920   32.068652
   1 C     6.0000    0    12.011   25.870351   43.047961   31.293865
   2 C     6.0000    0    12.011   27.967947   41.309413   32.352111
   3 C     6.0000    0    12.011   26.701830   39.929913   34.487502
   4 C     6.0000    0    12.011   23.848344   39.986605   34.185146
   5 H     1.0000    0     1.008   22.487741   41.252722   30.349002
   6 H     1.0000    0     1.008   22.147590   43.595982   32.843440
   7 H     1.0000    0     1.008   26.059323   45.126660   31.898577
   8 H     1.0000    0     1.008   26.040426   43.218037   29.290755
   9 H     1.0000    0     1.008   29.517522   42.499941   33.089105
  10 H     1.0000    0     1.008   28.553762   40.005502   30.953714
  11 H     1.0000    0     1.008   27.457721   40.780290   36.226050
  12 H     1.0000    0     1.008   27.344337   37.945701   34.563091
  13 H     1.0000    0     1.008   23.035762   40.383447   36.112666
  14 H     1.0000    0     1.008   23.243631   38.191365   33.693817
  15 C     6.0000    0    12.011   34.525296   45.315633   34.374118
  16 C     6.0000    0    12.011   34.619783   42.386557   35.186701
  17 C     6.0000    0    12.011   37.662242   41.857434   35.035523
  18 C     6.0000    0    12.011   39.022845   44.465256   35.073317
  19 C     6.0000    0    12.011   37.227605   46.260496   33.920584
  20 H     1.0000    0     1.008   33.693817   46.449468   35.867002
  21 H     1.0000    0     1.008   33.372564   45.429016   32.616673
  22 H     1.0000    0     1.008   33.939481   41.063749   33.788303
  23 H     1.0000    0     1.008   33.618228   41.933023   37.038632
  24 H     1.0000    0     1.008   38.474824   40.723598   33.599331
  25 H     1.0000    0     1.008   38.248057   40.799187   36.830762
  26 H     1.0000    0     1.008   40.818084   44.238489   34.015070
  27 H     1.0000    0     1.008   39.646454   45.088866   36.944146
  28 H     1.0000    0     1.008   37.624447   46.657338   32.030858
  29 H     1.0000    0     1.008   37.416577   48.150222   34.865447
  30 C     6.0000    0    12.011   32.786748   41.781845   26.399474
  31 C     6.0000    0    12.011   32.900132   44.767612   26.550652
  32 C     6.0000    0    12.011   35.526851   45.599092   26.040426
  33 C     6.0000    0    12.011   37.076427   43.293626   26.834111
  34 C     6.0000    0    12.011   35.375673   40.912571   27.023084
  35 H     1.0000    0     1.008   32.011961   41.366105   24.547542
  36 H     1.0000    0     1.008   31.331659   41.328311   27.797871
  37 H     1.0000    0     1.008   32.238728   45.391222   28.402584
  38 H     1.0000    0     1.008   31.558426   45.315633   25.038871
  39 H     1.0000    0     1.008   36.112666   47.394331   26.777419
  40 H     1.0000    0     1.008   35.961488   45.863653   23.999522
  41 H     1.0000    0     1.008   38.172468   43.690468   28.478173
  42 H     1.0000    0     1.008   38.474824   42.840091   25.303433
  43 H     1.0000    0     1.008   35.659132   40.213372   28.875015
  44 H     1.0000    0     1.008   35.980386   39.684249   25.719173
  45 C     6.0000    0    12.011   31.974166   35.602440   40.459037
  46 C     6.0000    0    12.011   34.185146   35.205598   42.140893
  47 C     6.0000    0    12.011   34.525296   37.605550   43.614879
  48 C     6.0000    0    12.011   32.295420   39.306304   43.312523
  49 C     6.0000    0    12.011   31.104892   38.361441   40.950365
  50 H     1.0000    0     1.008   30.632461   34.298529   41.139338
  51 H     1.0000    0     1.008   32.314317   35.092214   38.493721
  52 H     1.0000    0     1.008   35.904797   34.581988   41.158235
  53 H     1.0000    0     1.008   33.844995   33.693817   43.595982
  54 H     1.0000    0     1.008   36.226050   38.607105   43.180242
  55 H     1.0000    0     1.008   34.770961   37.227605   45.693578
  56 H     1.0000    0     1.008   32.862337   41.385002   43.180242
  57 H     1.0000    0     1.008   30.991509   38.985050   44.937687
  58 H     1.0000    0     1.008   31.690707   39.608660   39.551968
  59 H     1.0000    0     1.008   29.082885   38.474824   41.139338
  60 C     6.0000    0    12.011   41.177132   53.309174   35.545749
  61 C     6.0000    0    12.011   41.460591   50.947017   37.133119
  62 C     6.0000    0    12.011   44.106208   51.022606   38.588208
  63 C     6.0000    0    12.011   45.296735   53.573736   37.756728
  64 C     6.0000    0    12.011   43.671571   54.802058   35.715824
  65 H     1.0000    0     1.008   39.778735   54.405215   36.622892
  66 H     1.0000    0     1.008   40.288961   52.912332   33.750509
  67 H     1.0000    0     1.008   41.120441   49.265160   35.848105
  68 H     1.0000    0     1.008   40.118886   50.965914   38.701591
  69 H     1.0000    0     1.008   45.334530   49.548619   37.907906
  70 H     1.0000    0     1.008   43.841646   50.833633   40.553523
  71 H     1.0000    0     1.008   47.205359   53.479250   37.246502
  72 H     1.0000    0     1.008   45.523503   54.726469   39.400790
  73 H     1.0000    0     1.008   44.824304   54.896544   33.958379
  74 H     1.0000    0     1.008   43.369215   56.729579   36.207153
  75 C     6.0000    0    12.011   31.804091   51.287167   32.295420
  76 C     6.0000    0    12.011   29.460830   50.436791   30.897022
  77 C     6.0000    0    12.011   27.268748   51.041503   32.635570
  78 C     6.0000    0    12.011   28.440378   51.476140   35.318981
  79 C     6.0000    0    12.011   31.274968   51.343859   35.092214
  80 H     1.0000    0     1.008   32.030858   53.139099   31.596221
  81 H     1.0000    0     1.008   33.391461   50.021051   31.804091
  82 H     1.0000    0     1.008   29.460830   48.452578   30.292310
  83 H     1.0000    0     1.008   28.969502   51.381654   29.158474
  84 H     1.0000    0     1.008   25.719173   49.680900   32.692262
  85 H     1.0000    0     1.008   26.380577   52.761154   31.993063
  86 H     1.0000    0     1.008   27.911255   50.134434   36.774071
  87 H     1.0000    0     1.008   28.024639   53.346969   35.791413
  88 H     1.0000    0     1.008   32.144242   49.662003   35.923694
  89 H     1.0000    0     1.008   32.030858   53.157996   35.810310

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.534307661455     0.00000000     0.00000000
 C      2   1   0     1.546641522784   108.33276775     0.00000000
 C      3   2   1     1.502897202073   103.95850123   338.23855100
 C      4   3   2     1.518749485597   110.75864582    20.69055772
 H      1   2   3     1.072333903222   105.01685818   250.34973998
 H      1   2   3     1.138902980943   106.39072924   132.88043813
 H      2   1   3     1.149956520917   111.36568774   233.93460684
 H      2   1   3     1.067614162514   111.83320964   121.93655069
 H      3   2   1     1.105169670232   108.73453519   221.05875406
 H      3   2   1     1.058206029089   110.17621773    95.89830883
 H      4   3   2     1.099499886312   105.55419173   254.11336977
 H      4   3   2     1.104400289750   110.59679886   141.88539245
 H      5   4   3     1.126676528556   106.72398626   222.68394207
 H      5   4   3     1.035615758860   108.39363814   108.57982584
 C     10   3   2     3.115284898689   168.76163495   240.81518658
 C     16  10   3     1.609316625155    67.91964437   290.41554419
 C     17  16  10     1.636123467224   100.50589672   153.17536078
 C     18  17  16     1.556663097783   107.62587418    17.99378097
 C     19  18  17     1.475499915283   105.52567769   331.18687513
 H     16  10   3     1.085218871933    94.49911872   180.07537551
 H     16  10   3     1.113822247937    51.51154286    66.89383866
 H     17  16  10     1.080370306886   115.51053315    45.99918438
 H     17  16  10     1.139692941103   114.71646452   280.36370058
 H     18  17  16     1.059481005021   122.09810858   251.12233901
 H     18  17  16     1.145512985522   108.02379267   133.56963167
 H     19  18  17     1.109279045146   107.08121582   208.97352391
 H     19  18  17     1.094486180817   114.73185780    94.91636713
 H     20  19  18     1.043168251051   113.34777192   260.02853337
 H     20  19  18     1.122497216032   109.39486309   145.36831443
 C     11   3   2     3.421885445190   120.34170691    81.27805252
 C     31  11   3     1.583161394173   105.27034153   346.05604362
 C     32  31  11     1.482767682410   108.81273717   143.97060542
 C     33  32  31     1.528790371503   102.47322717   334.16520047
 C     31  11   3     1.482362978491   111.28201872    99.59607633
 H     31  11   3     1.084850220076   109.45794368   233.41925417
 H     31  11   3     1.094577544078     4.53356232   298.26262041
 H     32  31  11     1.091695928361   109.56582379    21.23637293
 H     32  31  11     1.108241850861   101.56011915   263.43069844
 H     33  32  31     1.072706856508   117.87238912   204.33734462
 H     33  32  31     1.113058848399   114.06152846    86.87287344
 H     34  33  32     1.066489568632   111.01893201   247.94524894
 H     34  33  32     1.123076132771   109.01469743   131.79493052
 H     35  31  11     1.058206029089   116.46628602   348.45041745
 H     35  31  11     1.000499875062   110.10069692   116.60519489
 C     24  17  16     3.905828977311   133.05319604   172.13460401
 C     46  24  17     1.484957911861   102.91673437    92.10320623
 C     47  46  24     1.501232826713   106.63283480    51.95912668
 C     48  47  46     1.492648652564   111.07573104    11.75491965
 C     49  48  47     1.486405059195   102.84912074   339.53022082
 H     46  24  17     1.053470455210   150.48780889   245.18169672
 H     46  24  17     1.089449402221    74.53707494   340.40513202
 H     47  46  24     1.098817546274   114.28971056   285.54813194
 H     47  46  24     1.124855546281   112.62925323   167.07017345
 H     48  47  46     1.069485857784   114.10414952   246.61314410
 H     48  47  46     1.125566524022   111.79583219   132.02411145
 H     49  48  47     1.142322196230   112.30707275   218.26711488
 H     49  48  47     1.115616421536   108.32654540    95.46672490
 H     50  49  48     1.038893642295   105.00104832   259.85046337
 H     50  49  48     1.076336378647   108.93307386   143.09019440
 C     30  20  19     3.397440212866   144.61075519    71.39400475
 C     61  30  20     1.513472827638    56.85236719   274.01626268
 C     62  61  30     1.598280325850   109.48333167   166.22039803
 C     63  62  61     1.553383404057   103.91844248     0.52477562
 C     64  63  62     1.525942331807   110.00474641   353.53339481
 H     61  30  20     1.099499886312    94.85268441   172.37086348
 H     61  30  20     1.080509139249    59.72717267    67.35716753
 H     62  61  30     1.134416149391   107.43058421    38.73910699
 H     62  61  30     1.092291169973   110.47238496   277.44335098
 H     63  62  61     1.077265055592   110.45108334   246.24699951
 H     63  62  61     1.054134716248   110.89151218   124.10265840
 H     64  63  62     1.046661358798   115.01863327   225.35702598
 H     64  63  62     1.069298835686   108.10931946   117.76602305
 H     65  64  63     1.113328343302   107.55087525   243.86145315
 H     65  64  63     1.064706532336   108.65928279   131.76676744
 C     22  16  10     3.213689468508   103.74354660   119.81047981
 C     76  22  16     1.512514462741    87.16986568   208.42747345
 C     77  76  22     1.514727698301   105.53488750   113.43210487
 C     78  77  76     1.566429059996   106.17068267   343.29171220
 C     79  78  77     1.506419596261   108.36579441     4.66177502
 H     76  22  16     1.054371850914   152.34409296    98.97141229
 H     76  22  16     1.105486318323    39.78672026    83.54791609
 H     77  76  22     1.097679370308   115.29147187   348.91920877
 H     77  76  22     1.078888316741   118.48226339   228.82764756
 H     78  77  76     1.091650127101   116.91069987   217.95940609
 H     78  77  76     1.079166344916   108.68194911   101.02394591
 H     79  78  77     1.084158659976   116.45255296   244.75404022
 H     79  78  77     1.044509454242   105.82943313   117.79931924
 H     80  79  78     1.094212045264   115.11052070   251.14104901
 H     80  79  78     1.107248842853   106.98309858   122.62552161

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.899421285327     0.00000000     0.00000000
 C      2   1   0     2.922728905413   108.33276775     0.00000000
 C      3   2   1     2.840064119355   103.95850123   338.23855100
 C      4   3   2     2.870020593811   110.75864582    20.69055772
 H      1   2   3     2.026417401209   105.01685818   250.34973998
 H      1   2   3     2.152214727088   106.39072924   132.88043813
 H      2   1   3     2.173102890450   111.36568774   233.93460684
 H      2   1   3     2.017498383847   111.83320964   121.93655069
 H      3   2   1     2.088468008254   108.73453519   221.05875406
 H      3   2   1     1.999719588242   110.17621773    95.89830883
 H      4   3   2     2.077753669407   105.55419173   254.11336977
 H      4   3   2     2.087014089851   110.59679886   141.88539245
 H      5   4   3     2.129110080489   106.72398626   222.68394207
 H      5   4   3     1.957030164219   108.39363814   108.57982584
 C     10   3   2     5.887035287663   168.76163495   240.81518658
 C     16  10   3     3.041167684309    67.91964437   290.41554419
 C     17  16  10     3.091825274334   100.50589672   153.17536078
 C     18  17  16     2.941666937592   107.62587418    17.99378097
 C     19  18  17     2.788290750509   105.52567769   331.18687513
 H     16  10   3     2.050766463317    94.49911872   180.07537551
 H     16  10   3     2.104819010470    51.51154286    66.89383866
 H     17  16  10     2.041604003234   115.51053315    45.99918438
 H     17  16  10     2.153707535448   114.71646452   280.36370058
 H     18  17  16     2.002128943581   122.09810858   251.12233901
 H     18  17  16     2.164705825487   108.02379267   133.56963167
 H     19  18  17     2.096233601424   107.08121582   208.97352391
 H     19  18  17     2.068279139106   114.73185780    94.91636713
 H     20  19  18     1.971302306087   113.34777192   260.02853337
 H     20  19  18     2.121212324390   109.39486309   145.36831443
 C     11   3   2     6.466426353059   120.34170691    81.27805252
 C     31  11   3     2.991741460784   105.27034153   346.05604362
 C     32  31  11     2.802024839984   108.81273717   143.97060542
 C     33  32  31     2.888995118316   102.47322717   334.16520047
 C     31  11   3     2.801260060411   111.28201872    99.59607633
 H     31  11   3     2.050069812269   109.45794368   233.41925417
 H     31  11   3     2.068451790648     4.53356232   298.26262041
 H     32  31  11     2.063006326119   109.56582379    21.23637293
 H     32  31  11     2.094273588277   101.56011915   263.43069844
 H     33  32  31     2.027122180780   117.87238912   204.33734462
 H     33  32  31     2.103376394412   114.06152846    86.87287344
 H     34  33  32     2.015373209398   111.01893201   247.94524894
 H     34  33  32     2.122306318481   109.01469743   131.79493052
 H     35  31  11     1.999719588242   116.46628602   348.45041745
 H     35  31  11     1.890670760890   110.10069692   116.60519489
 C     24  17  16     7.380947093051   133.05319604   172.13460401
 C     46  24  17     2.806163773818   102.91673437    92.10320623
 C     47  46  24     2.836918905740   106.63283480    51.95912668
 C     48  47  46     2.820697167512   111.07573104    11.75491965
 C     49  48  47     2.808898485953   102.84912074   339.53022082
 H     46  24  17     1.990770650524   150.48780889   245.18169672
 H     46  24  17     2.058761006962    74.53707494   340.40513202
 H     47  46  24     2.076464233606   114.28971056   285.54813194
 H     47  46  24     2.125668922694   112.62925323   167.07017345
 H     48  47  46     2.021035375314   114.10414952   246.61314410
 H     48  47  46     2.127012475912   111.79583219   132.02411145
 H     49  48  47     2.158676107574   112.30707275   218.26711488
 H     49  48  47     2.108209507208   108.32654540    95.46672490
 H     50  49  48     1.963224466209   105.00104832   259.85046337
 H     50  49  48     2.033980983620   108.93307386   143.09019440
 C     30  20  19     6.420231558688   144.61075519    71.39400475
 C     61  30  20     2.860049155368    56.85236719   274.01626268
 C     62  61  30     3.020312101091   109.48333167   166.22039803
 C     63  62  61     2.935469214646   103.91844248     0.52477562
 C     64  63  62     2.883613103272   110.00474641   353.53339481
 H     61  30  20     2.077753669407    94.85268441   172.37086348
 H     61  30  20     2.041866358379    59.72717267    67.35716753
 H     62  61  30     2.143735844247   107.43058421    38.73910699
 H     62  61  30     2.064131169749   110.47238496   277.44335098
 H     63  62  61     2.035735928713   110.45108334   246.24699951
 H     63  62  61     1.992025921968   110.89151218   124.10265840
 H     64  63  62     1.977903323085   115.01863327   225.35702598
 H     64  63  62     2.020681954768   108.10931946   117.76602305
 H     65  64  63     2.103885665973   107.55087525   243.86145315
 H     65  64  63     2.012003759113   108.65928279   131.76676744
 C     22  16  10     6.072992974947   103.74354660   119.81047981
 C     76  22  16     2.858238108175    87.16986568   208.42747345
 C     77  76  22     2.862420517254   105.53488750   113.43210487
 C     78  77  76     2.960121931608   106.17068267   343.29171220
 C     79  78  77     2.846720479706   108.36579441     4.66177502
 H     76  22  16     1.992474041543   152.34409296    98.97141229
 H     76  22  16     2.089066386428    39.78672026    83.54791609
 H     77  76  22     2.074313392737   115.29147187   348.91920877
 H     77  76  22     2.038803447728   118.48226339   228.82764756
 H     78  77  76     2.062919774282   116.91069987   217.95940609
 H     78  77  76     2.039328844837   108.68194911   101.02394591
 H     79  78  77     2.048762953073   116.45255296   244.75404022
 H     79  78  77     1.973836812808   105.82943313   117.79931924
 H     80  79  78     2.067761097986   115.11052070   251.14104901
 H     80  79  78     2.092397075094   106.98309858   122.62552161

---------------------
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             ...     85901
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    155465
          la=0 lb=0:  30041 shell pairs
          la=1 lb=0:  27082 shell pairs
          la=1 lb=1:   6189 shell pairs
          la=2 lb=0:   9974 shell pairs
          la=2 lb=1:   4449 shell pairs
          la=2 lb=2:    821 shell pairs
          la=3 lb=0:   4513 shell pairs
          la=3 lb=1:   1997 shell pairs
          la=3 lb=2:    686 shell pairs
          la=3 lb=3:    149 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3012.082997480922 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.7 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            ....   3012.0829974809 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                        ... 5.203e-05
Time for diagonalization                   ...    0.258 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.500 sec

Time for model grid setup =    0.949 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                  ...    46720
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    94998
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204630
Total number of batches                      ...     3245
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.585 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3535047886   0.000000000000 0.03444405  0.00043761  0.2361220 0.7000
  1  -1170.0133915692  -0.659886780545 0.02705526  0.00035059  0.1635084 0.7000
                               ***Turning on DIIS***
  2  -1170.4014555571  -0.388063987964 0.01965224  0.00023427  0.1208486 0.7000
  3  -1174.8240654572  -4.422609900112 0.04938787  0.00051642  0.0890513 0.0000
  4  -1170.9611288273   3.862936629958 0.00565018  0.00009603  0.0081282 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  -1171.22407954  -0.2629507131  0.001075  0.001075  0.002506  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19440063   0.0296789063  0.000399  0.000492  0.004063  0.000040
  7  -1171.19453296  -0.0001323220  0.000163  0.000341  0.000896  0.000015
  8  -1171.19455315  -0.0000201950  0.000052  0.000050  0.000467  0.000004
  9  -1171.19455447  -0.0000013195  0.000010  0.000012  0.000038  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.785867898 Eh
New exchange energy                            =   -177.785946062 Eh
Exchange energy change after final integration =     -0.000078164 Eh
Total energy after final integration           =  -1171.194632623 Eh
Final COS-X integration done in                =    48.526 sec

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

Total Energy       :        -1171.19463262 Eh          -31869.82618 eV

Components:
Nuclear Repulsion  :         3012.08299748 Eh           81962.94528 eV
Electronic Energy  :        -4183.27763010 Eh         -113832.77146 eV
One Electron Energy:        -7576.82445234 Eh         -206175.87513 eV
Two Electron Energy:         3393.54682223 Eh           92343.10367 eV
Max COSX asymmetry :            0.00000488 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2342.80202080 Eh          -63750.88402 eV
Kinetic Energy     :         1171.60738817 Eh           31881.05783 eV
Virial Ratio       :            1.99964770


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

  Last Energy change         ...    1.1507e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.4425e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3621e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2153e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3424e-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     -11.230685      -305.6025 
   1   2.0000     -11.220435      -305.3236 
   2   2.0000     -11.219262      -305.2916 
   3   2.0000     -11.213540      -305.1359 
   4   2.0000     -11.211978      -305.0934 
   5   2.0000     -11.208995      -305.0123 
   6   2.0000     -11.208924      -305.0103 
   7   2.0000     -11.208217      -304.9911 
   8   2.0000     -11.207490      -304.9713 
   9   2.0000     -11.207393      -304.9687 
  10   2.0000     -11.207184      -304.9630 
  11   2.0000     -11.206853      -304.9540 
  12   2.0000     -11.206537      -304.9454 
  13   2.0000     -11.205615      -304.9203 
  14   2.0000     -11.205371      -304.9136 
  15   2.0000     -11.205031      -304.9044 
  16   2.0000     -11.203936      -304.8746 
  17   2.0000     -11.203143      -304.8530 
  18   2.0000     -11.202812      -304.8440 
  19   2.0000     -11.202536      -304.8365 
  20   2.0000     -11.201903      -304.8193 
  21   2.0000     -11.201282      -304.8024 
  22   2.0000     -11.201221      -304.8007 
  23   2.0000     -11.199056      -304.7418 
  24   2.0000     -11.198942      -304.7387 
  25   2.0000     -11.198284      -304.7208 
  26   2.0000     -11.198008      -304.7133 
  27   2.0000     -11.197715      -304.7053 
  28   2.0000     -11.196368      -304.6687 
  29   2.0000     -11.193165      -304.5815 
  30   2.0000      -1.128652       -30.7122 
  31   2.0000      -1.119095       -30.4521 
  32   2.0000      -1.118620       -30.4392 
  33   2.0000      -1.110828       -30.2272 
  34   2.0000      -1.103656       -30.0320 
  35   2.0000      -1.101897       -29.9841 
  36   2.0000      -0.976804       -26.5802 
  37   2.0000      -0.976479       -26.5713 
  38   2.0000      -0.970760       -26.4157 
  39   2.0000      -0.968498       -26.3542 
  40   2.0000      -0.962117       -26.1805 
  41   2.0000      -0.959929       -26.1210 
  42   2.0000      -0.959245       -26.1024 
  43   2.0000      -0.958649       -26.0862 
  44   2.0000      -0.955846       -26.0099 
  45   2.0000      -0.954660       -25.9776 
  46   2.0000      -0.953357       -25.9422 
  47   2.0000      -0.952234       -25.9116 
  48   2.0000      -0.783283       -21.3142 
  49   2.0000      -0.780385       -21.2354 
  50   2.0000      -0.777650       -21.1609 
  51   2.0000      -0.777082       -21.1455 
  52   2.0000      -0.771443       -20.9920 
  53   2.0000      -0.770582       -20.9686 
  54   2.0000      -0.768030       -20.8992 
  55   2.0000      -0.767418       -20.8825 
  56   2.0000      -0.764018       -20.7900 
  57   2.0000      -0.763053       -20.7637 
  58   2.0000      -0.760520       -20.6948 
  59   2.0000      -0.756395       -20.5826 
  60   2.0000      -0.667326       -18.1589 
  61   2.0000      -0.664447       -18.0805 
  62   2.0000      -0.661557       -18.0019 
  63   2.0000      -0.656720       -17.8703 
  64   2.0000      -0.653477       -17.7820 
  65   2.0000      -0.649282       -17.6679 
  66   2.0000      -0.648901       -17.6575 
  67   2.0000      -0.644140       -17.5280 
  68   2.0000      -0.641877       -17.4664 
  69   2.0000      -0.638331       -17.3699 
  70   2.0000      -0.634698       -17.2710 
  71   2.0000      -0.630276       -17.1507 
  72   2.0000      -0.588900       -16.0248 
  73   2.0000      -0.582120       -15.8403 
  74   2.0000      -0.579738       -15.7755 
  75   2.0000      -0.578756       -15.7487 
  76   2.0000      -0.575796       -15.6682 
  77   2.0000      -0.573290       -15.6000 
  78   2.0000      -0.570048       -15.5118 
  79   2.0000      -0.569342       -15.4926 
  80   2.0000      -0.567057       -15.4304 
  81   2.0000      -0.566513       -15.4156 
  82   2.0000      -0.563675       -15.3384 
  83   2.0000      -0.561314       -15.2741 
  84   2.0000      -0.499635       -13.5957 
  85   2.0000      -0.487691       -13.2707 
  86   2.0000      -0.486643       -13.2422 
  87   2.0000      -0.486005       -13.2249 
  88   2.0000      -0.483410       -13.1543 
  89   2.0000      -0.481855       -13.1119 
  90   2.0000      -0.481249       -13.0955 
  91   2.0000      -0.480659       -13.0794 
  92   2.0000      -0.480126       -13.0649 
  93   2.0000      -0.480006       -13.0616 
  94   2.0000      -0.478307       -13.0154 
  95   2.0000      -0.475228       -12.9316 
  96   2.0000      -0.472954       -12.8697 
  97   2.0000      -0.469511       -12.7761 
  98   2.0000      -0.469323       -12.7709 
  99   2.0000      -0.467883       -12.7317 
 100   2.0000      -0.463673       -12.6172 
 101   2.0000      -0.461605       -12.5609 
 102   2.0000      -0.458884       -12.4869 
 103   2.0000      -0.457033       -12.4365 
 104   2.0000      -0.455291       -12.3891 
 105   2.0000      -0.452891       -12.3238 
 106   2.0000      -0.450438       -12.2570 
 107   2.0000      -0.447771       -12.1845 
 108   2.0000      -0.446783       -12.1576 
 109   2.0000      -0.443549       -12.0696 
 110   2.0000      -0.442114       -12.0305 
 111   2.0000      -0.439716       -11.9653 
 112   2.0000      -0.439391       -11.9564 
 113   2.0000      -0.438979       -11.9452 
 114   2.0000      -0.436903       -11.8887 
 115   2.0000      -0.434757       -11.8303 
 116   2.0000      -0.429103       -11.6765 
 117   2.0000      -0.427722       -11.6389 
 118   2.0000      -0.424531       -11.5521 
 119   2.0000      -0.422955       -11.5092 
 120   0.0000       0.108654         2.9566 
 121   0.0000       0.121617         3.3094 
 122   0.0000       0.124047         3.3755 
 123   0.0000       0.132655         3.6097 
 124   0.0000       0.139846         3.8054 
 125   0.0000       0.141799         3.8586 
 126   0.0000       0.148857         4.0506 
 127   0.0000       0.150698         4.1007 
 128   0.0000       0.153458         4.1758 
 129   0.0000       0.158046         4.3006 
 130   0.0000       0.160260         4.3609 
 131   0.0000       0.164510         4.4765 
 132   0.0000       0.166681         4.5356 
 133   0.0000       0.170729         4.6458 
 134   0.0000       0.173028         4.7083 
 135   0.0000       0.178046         4.8449 
 136   0.0000       0.178767         4.8645 
 137   0.0000       0.182621         4.9694 
 138   0.0000       0.184831         5.0295 
 139   0.0000       0.187372         5.0987 
 140   0.0000       0.191547         5.2123 
 141   0.0000       0.194449         5.2912 
 142   0.0000       0.195563         5.3215 
 143   0.0000       0.198398         5.3987 
 144   0.0000       0.199806         5.4370 
 145   0.0000       0.201099         5.4722 
 146   0.0000       0.205526         5.5926 
 147   0.0000       0.210024         5.7151 
 148   0.0000       0.210324         5.7232 
 149   0.0000       0.214702         5.8423 
 150   0.0000       0.216637         5.8950 
 151   0.0000       0.218023         5.9327 
 152   0.0000       0.221094         6.0163 
 153   0.0000       0.224047         6.0966 
 154   0.0000       0.228087         6.2066 
 155   0.0000       0.230776         6.2797 
 156   0.0000       0.234268         6.3748 
 157   0.0000       0.236352         6.4315 
 158   0.0000       0.240746         6.5510 
 159   0.0000       0.242324         6.5940 
 160   0.0000       0.246420         6.7054 
 161   0.0000       0.254040         6.9128 
 162   0.0000       0.257015         6.9937 
 163   0.0000       0.258802         7.0424 
 164   0.0000       0.261076         7.1042 
 165   0.0000       0.266921         7.2633 
 166   0.0000       0.268215         7.2985 
 167   0.0000       0.271445         7.3864 
 168   0.0000       0.273568         7.4442 
 169   0.0000       0.275270         7.4905 
 170   0.0000       0.276376         7.5206 
 171   0.0000       0.278054         7.5662 
 172   0.0000       0.278569         7.5803 
 173   0.0000       0.283308         7.7092 
 174   0.0000       0.286854         7.8057 
 175   0.0000       0.287394         7.8204 
 176   0.0000       0.292635         7.9630 
 177   0.0000       0.294477         8.0131 
 178   0.0000       0.296719         8.0741 
 179   0.0000       0.297835         8.1045 
 180   0.0000       0.300808         8.1854 
 181   0.0000       0.302345         8.2272 
 182   0.0000       0.304882         8.2963 
 183   0.0000       0.306189         8.3318 
 184   0.0000       0.310285         8.4433 
 185   0.0000       0.312203         8.4955 
 186   0.0000       0.314486         8.5576 
 187   0.0000       0.318448         8.6654 
 188   0.0000       0.319768         8.7013 
 189   0.0000       0.322237         8.7685 
 190   0.0000       0.325948         8.8695 
 191   0.0000       0.329194         8.9578 
 192   0.0000       0.330906         9.0044 
 193   0.0000       0.334656         9.1065 
 194   0.0000       0.336062         9.1447 
 195   0.0000       0.339107         9.2276 
 196   0.0000       0.342926         9.3315 
 197   0.0000       0.346066         9.4169 
 198   0.0000       0.347867         9.4659 
 199   0.0000       0.348740         9.4897 
 200   0.0000       0.353361         9.6154 
 201   0.0000       0.354528         9.6472 
 202   0.0000       0.358239         9.7482 
 203   0.0000       0.362541         9.8652 
 204   0.0000       0.364378         9.9152 
 205   0.0000       0.366889         9.9836 
 206   0.0000       0.369574        10.0566 
 207   0.0000       0.374016        10.1775 
 208   0.0000       0.377094        10.2613 
 209   0.0000       0.379140        10.3169 
 210   0.0000       0.381839        10.3904 
 211   0.0000       0.383454        10.4343 
 212   0.0000       0.387592        10.5469 
 213   0.0000       0.389608        10.6018 
 214   0.0000       0.395071        10.7504 
 215   0.0000       0.396471        10.7885 
 216   0.0000       0.398659        10.8481 
 217   0.0000       0.405096        11.0232 
 218   0.0000       0.410004        11.1568 
 219   0.0000       0.413236        11.2447 
 220   0.0000       0.417102        11.3499 
 221   0.0000       0.423101        11.5132 
 222   0.0000       0.428290        11.6544 
 223   0.0000       0.428934        11.6719 
 224   0.0000       0.431706        11.7473 
 225   0.0000       0.433929        11.8078 
 226   0.0000       0.440042        11.9741 
 227   0.0000       0.443803        12.0765 
 228   0.0000       0.449222        12.2239 
 229   0.0000       0.453381        12.3371 
 230   0.0000       0.455391        12.3918 
 231   0.0000       0.460231        12.5235 
 232   0.0000       0.462691        12.5904 
 233   0.0000       0.469451        12.7744 
 234   0.0000       0.472933        12.8692 
 235   0.0000       0.476640        12.9700 
 236   0.0000       0.477406        12.9909 
 237   0.0000       0.483942        13.1687 
 238   0.0000       0.486865        13.2483 
 239   0.0000       0.489631        13.3235 
 240   0.0000       0.492457        13.4004 
 241   0.0000       0.497176        13.5288 
 242   0.0000       0.500698        13.6247 
 243   0.0000       0.501096        13.6355 
 244   0.0000       0.505116        13.7449 
 245   0.0000       0.511087        13.9074 
 246   0.0000       0.513621        13.9763 
 247   0.0000       0.516140        14.0449 
 248   0.0000       0.519422        14.1342 
 249   0.0000       0.521412        14.1884 
 250   0.0000       0.526469        14.3259 
 251   0.0000       0.529432        14.4066 
 252   0.0000       0.531629        14.4664 
 253   0.0000       0.536233        14.5917 
 254   0.0000       0.539056        14.6685 
 255   0.0000       0.540301        14.7023 
 256   0.0000       0.544877        14.8269 
 257   0.0000       0.547494        14.8981 
 258   0.0000       0.550886        14.9904 
 259   0.0000       0.553766        15.0687 
 260   0.0000       0.556747        15.1499 
 261   0.0000       0.558573        15.1995 
 262   0.0000       0.561782        15.2869 
 263   0.0000       0.563662        15.3380 
 264   0.0000       0.565256        15.3814 
 265   0.0000       0.569114        15.4864 
 266   0.0000       0.571340        15.5469 
 267   0.0000       0.574247        15.6260 
 268   0.0000       0.575547        15.6614 
 269   0.0000       0.577789        15.7224 
 270   0.0000       0.581046        15.8111 
 271   0.0000       0.582448        15.8492 
 272   0.0000       0.585606        15.9351 
 273   0.0000       0.586014        15.9463 
 274   0.0000       0.588607        16.0168 
 275   0.0000       0.590501        16.0683 
 276   0.0000       0.592161        16.1135 
 277   0.0000       0.593943        16.1620 
 278   0.0000       0.595583        16.2066 
 279   0.0000       0.598517        16.2865 
 280   0.0000       0.600343        16.3362 
 281   0.0000       0.602475        16.3942 
 282   0.0000       0.603638        16.4258 
 283   0.0000       0.606240        16.4966 
 284   0.0000       0.608219        16.5505 
 285   0.0000       0.608779        16.5657 
 286   0.0000       0.609187        16.5768 
 287   0.0000       0.611549        16.6411 
 288   0.0000       0.612593        16.6695 
 289   0.0000       0.614117        16.7110 
 290   0.0000       0.616151        16.7663 
 291   0.0000       0.616988        16.7891 
 292   0.0000       0.621273        16.9057 
 293   0.0000       0.624159        16.9842 
 294   0.0000       0.625637        17.0244 
 295   0.0000       0.627771        17.0825 
 296   0.0000       0.629272        17.1234 
 297   0.0000       0.630139        17.1470 
 298   0.0000       0.636740        17.3266 
 299   0.0000       0.638186        17.3659 
 300   0.0000       0.640025        17.4160 
 301   0.0000       0.642233        17.4761 
 302   0.0000       0.644161        17.5285 
 303   0.0000       0.647790        17.6273 
 304   0.0000       0.648691        17.6518 
 305   0.0000       0.652009        17.7421 
 306   0.0000       0.652122        17.7451 
 307   0.0000       0.655016        17.8239 
 308   0.0000       0.657194        17.8832 
 309   0.0000       0.661551        18.0017 
 310   0.0000       0.662414        18.0252 
 311   0.0000       0.665084        18.0978 
 312   0.0000       0.670822        18.2540 
 313   0.0000       0.675277        18.3752 
 314   0.0000       0.677065        18.4239 
 315   0.0000       0.680062        18.5054 
 316   0.0000       0.686014        18.6674 
 317   0.0000       0.688728        18.7412 
 318   0.0000       0.689382        18.7590 
 319   0.0000       0.693859        18.8809 
 320   0.0000       0.696184        18.9441 
 321   0.0000       0.700080        19.0501 
 322   0.0000       0.701241        19.0817 
 323   0.0000       0.702910        19.1272 
 324   0.0000       0.705943        19.2097 
 325   0.0000       0.708313        19.2742 
 326   0.0000       0.709596        19.3091 
 327   0.0000       0.710656        19.3379 
 328   0.0000       0.714088        19.4313 
 329   0.0000       0.716583        19.4992 
 330   0.0000       0.717249        19.5173 
 331   0.0000       0.720996        19.6193 
 332   0.0000       0.722408        19.6577 
 333   0.0000       0.725357        19.7380 
 334   0.0000       0.727550        19.7976 
 335   0.0000       0.730173        19.8690 
 336   0.0000       0.731759        19.9122 
 337   0.0000       0.734679        19.9916 
 338   0.0000       0.737193        20.0601 
 339   0.0000       0.739859        20.1326 
 340   0.0000       0.742633        20.2081 
 341   0.0000       0.744233        20.2516 
 342   0.0000       0.746553        20.3147 
 343   0.0000       0.753066        20.4920 
 344   0.0000       0.755943        20.5702 
 345   0.0000       0.761394        20.7186 
 346   0.0000       0.764348        20.7990 
 347   0.0000       0.766355        20.8536 
 348   0.0000       0.771710        20.9993 
 349   0.0000       0.777842        21.1662 
 350   0.0000       0.784246        21.3404 
 351   0.0000       0.789625        21.4868 
 352   0.0000       0.793226        21.5848 
 353   0.0000       0.797219        21.6934 
 354   0.0000       0.800846        21.7921 
 355   0.0000       0.806497        21.9459 
 356   0.0000       0.810606        22.0577 
 357   0.0000       0.814200        22.1555 
 358   0.0000       0.818310        22.2673 
 359   0.0000       0.829441        22.5702 
 360   0.0000       0.831956        22.6387 
 361   0.0000       0.833808        22.6891 
 362   0.0000       0.839919        22.8554 
 363   0.0000       0.845856        23.0169 
 364   0.0000       0.856516        23.3070 
 365   0.0000       0.857310        23.3286 
 366   0.0000       0.860970        23.4282 
 367   0.0000       0.865005        23.5380 
 368   0.0000       0.866219        23.5710 
 369   0.0000       0.869711        23.6660 
 370   0.0000       0.872526        23.7426 
 371   0.0000       0.876986        23.8640 
 372   0.0000       0.877855        23.8877 
 373   0.0000       0.881158        23.9775 
 374   0.0000       0.888840        24.1866 
 375   0.0000       0.889857        24.2142 
 376   0.0000       0.894217        24.3329 
 377   0.0000       0.895451        24.3665 
 378   0.0000       0.907485        24.6939 
 379   0.0000       0.912794        24.8384 
 380   0.0000       0.917737        24.9729 
 381   0.0000       0.930021        25.3072 
 382   0.0000       0.931873        25.3575 
 383   0.0000       0.934153        25.4196 
 384   0.0000       0.943540        25.6750 
 385   0.0000       0.948065        25.7982 
 386   0.0000       0.953046        25.9337 
 387   0.0000       0.962777        26.1985 
 388   0.0000       0.969128        26.3713 
 389   0.0000       0.980533        26.6817 
 390   0.0000       0.981641        26.7118 
 391   0.0000       0.991856        26.9898 
 392   0.0000       1.002321        27.2745 
 393   0.0000       1.006231        27.3809 
 394   0.0000       1.027141        27.9499 
 395   0.0000       1.032199        28.0876 
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 1211   0.0000       5.068645       137.9248 
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 1214   0.0000       5.097904       138.7210 
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 1216   0.0000       5.122034       139.3776 
 1217   0.0000       5.125890       139.4826 
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 1222   0.0000       5.193045       141.3099 
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 1224   0.0000       5.207218       141.6956 
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 1232   0.0000       5.270583       143.4199 
 1233   0.0000       5.283672       143.7760 
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 1235   0.0000       5.290607       143.9647 
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 1237   0.0000       5.297069       144.1406 
 1238   0.0000       5.305821       144.3787 
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 1240   0.0000       5.312416       144.5582 
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 1244   0.0000       5.346126       145.4755 
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 1247   0.0000       5.388193       146.6202 
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 1253   0.0000       5.431212       147.7908 
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 1255   0.0000       5.441224       148.0632 
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 1257   0.0000       5.462032       148.6294 
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 1259   0.0000       5.482884       149.1969 
 1260   0.0000      23.302434       634.0915 
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 1262   0.0000      23.344937       635.2480 
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 1265   0.0000      23.404241       636.8618 
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 1285   0.0000      23.769241       646.7939 
 1286   0.0000      23.791497       647.3995 
 1287   0.0000      23.821709       648.2217 
 1288   0.0000      23.841224       648.7527 
 1289   0.0000      23.886433       649.9829 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.139063
   1 C :   -0.171815
   2 C :   -0.125130
   3 C :   -0.172008
   4 C :   -0.159347
   5 H :    0.088696
   6 H :    0.082265
   7 H :    0.057353
   8 H :    0.077881
   9 H :    0.056142
  10 H :    0.080059
  11 H :    0.081111
  12 H :    0.071892
  13 H :    0.089254
  14 H :    0.081892
  15 C :   -0.133507
  16 C :   -0.216800
  17 C :   -0.155863
  18 C :   -0.182626
  19 C :   -0.172481
  20 H :    0.073129
  21 H :    0.061308
  22 H :    0.102957
  23 H :    0.084192
  24 H :    0.107566
  25 H :    0.078644
  26 H :    0.077193
  27 H :    0.099622
  28 H :    0.093655
  29 H :    0.081351
  30 C :   -0.154961
  31 C :   -0.114170
  32 C :   -0.193712
  33 C :   -0.188203
  34 C :   -0.109539
  35 H :    0.088102
  36 H :    0.048602
  37 H :    0.063745
  38 H :    0.070975
  39 H :    0.096943
  40 H :    0.078256
  41 H :    0.079700
  42 H :    0.074704
  43 H :    0.081290
  44 H :    0.078130
  45 C :   -0.167737
  46 C :   -0.160832
  47 C :   -0.180035
  48 C :   -0.148585
  49 C :   -0.097639
  50 H :    0.078898
  51 H :    0.090769
  52 H :    0.085520
  53 H :    0.073196
  54 H :    0.080546
  55 H :    0.074221
  56 H :    0.086121
  57 H :    0.070494
  58 H :    0.037538
  59 H :    0.078341
  60 C :   -0.171671
  61 C :   -0.160377
  62 C :   -0.150123
  63 C :   -0.174915
  64 C :   -0.140644
  65 H :    0.071720
  66 H :    0.101860
  67 H :    0.065414
  68 H :    0.073794
  69 H :    0.079394
  70 H :    0.088658
  71 H :    0.082038
  72 H :    0.073878
  73 H :    0.080798
  74 H :    0.078645
  75 C :   -0.108334
  76 C :   -0.153087
  77 C :   -0.205581
  78 C :   -0.138386
  79 C :   -0.130967
  80 H :    0.078215
  81 H :    0.071180
  82 H :    0.058458
  83 H :    0.077068
  84 H :    0.090989
  85 H :    0.080050
  86 H :    0.084177
  87 H :    0.072029
  88 H :    0.053707
  89 H :    0.073815
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.232221
   1 C :   -0.247534
   2 C :   -0.249001
   3 C :   -0.257847
   4 C :   -0.232792
   5 H :    0.118868
   6 H :    0.130696
   7 H :    0.126664
   8 H :    0.112792
   9 H :    0.131075
  10 H :    0.115291
  11 H :    0.125262
  12 H :    0.124078
  13 H :    0.129484
  14 H :    0.111674
  15 C :   -0.232061
  16 C :   -0.218604
  17 C :   -0.225667
  18 C :   -0.264399
  19 C :   -0.271614
  20 H :    0.118052
  21 H :    0.122571
  22 H :    0.114903
  23 H :    0.120056
  24 H :    0.108643
  25 H :    0.123164
  26 H :    0.125620
  27 H :    0.123215
  28 H :    0.113750
  29 H :    0.133793
  30 C :   -0.232714
  31 C :   -0.242916
  32 C :   -0.259837
  33 C :   -0.227749
  34 C :   -0.235936
  35 H :    0.120871
  36 H :    0.125921
  37 H :    0.117106
  38 H :    0.125737
  39 H :    0.116958
  40 H :    0.128886
  41 H :    0.110320
  42 H :    0.125189
  43 H :    0.121938
  44 H :    0.108902
  45 C :   -0.232424
  46 C :   -0.254075
  47 C :   -0.260829
  48 C :   -0.254010
  49 C :   -0.240842
  50 H :    0.123236
  51 H :    0.122117
  52 H :    0.123485
  53 H :    0.130287
  54 H :    0.119254
  55 H :    0.127774
  56 H :    0.131563
  57 H :    0.127744
  58 H :    0.111801
  59 H :    0.121990
  60 C :   -0.249728
  61 C :   -0.244500
  62 C :   -0.215255
  63 C :   -0.243454
  64 C :   -0.237232
  65 H :    0.131016
  66 H :    0.118179
  67 H :    0.129952
  68 H :    0.121785
  69 H :    0.117271
  70 H :    0.108782
  71 H :    0.111078
  72 H :    0.116361
  73 H :    0.123433
  74 H :    0.117656
  75 C :   -0.248005
  76 C :   -0.255875
  77 C :   -0.235023
  78 C :   -0.232029
  79 C :   -0.248963
  80 H :    0.125592
  81 H :    0.127608
  82 H :    0.116122
  83 H :    0.122235
  84 H :    0.115019
  85 H :    0.118704
  86 H :    0.121742
  87 H :    0.118551
  88 H :    0.120856
  89 H :    0.130465

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781258  s :     2.781258
      pz      :     1.008021  p :     3.023887
      px      :     1.009141
      py      :     1.006725
      dz2     :     0.071980  d :     0.387021
      dxz     :     0.086708
      dyz     :     0.073881
      dx2y2   :     0.059164
      dxy     :     0.095289
      f0      :     0.004877  f :     0.040055
      f+1     :     0.006967
      f-1     :     0.005056
      f+2     :     0.004697
      f-2     :     0.005789
      f+3     :     0.007837
      f-3     :     0.004832
  1 C s       :     2.778224  s :     2.778224
      pz      :     1.015919  p :     3.020016
      px      :     1.008601
      py      :     0.995496
      dz2     :     0.098721  d :     0.408634
      dxz     :     0.066390
      dyz     :     0.041851
      dx2y2   :     0.115728
      dxy     :     0.085945
      f0      :     0.006008  f :     0.040659
      f+1     :     0.004138
      f-1     :     0.002380
      f+2     :     0.006389
      f-2     :     0.007209
      f+3     :     0.007261
      f-3     :     0.007275
  2 C s       :     2.765437  s :     2.765437
      pz      :     1.020278  p :     3.033030
      px      :     1.002076
      py      :     1.010675
      dz2     :     0.075693  d :     0.407161
      dxz     :     0.078610
      dyz     :     0.098598
      dx2y2   :     0.057351
      dxy     :     0.096910
      f0      :     0.007246  f :     0.043374
      f+1     :     0.006200
      f-1     :     0.005235
      f+2     :     0.006889
      f-2     :     0.005841
      f+3     :     0.005366
      f-3     :     0.006597
  3 C s       :     2.763891  s :     2.763891
      pz      :     1.011522  p :     3.017602
      px      :     1.005418
      py      :     1.000662
      dz2     :     0.090825  d :     0.431673
      dxz     :     0.100718
      dyz     :     0.057274
      dx2y2   :     0.096639
      dxy     :     0.086217
      f0      :     0.004871  f :     0.044681
      f+1     :     0.006771
      f-1     :     0.006166
      f+2     :     0.007993
      f-2     :     0.005800
      f+3     :     0.005270
      f-3     :     0.007811
  4 C s       :     2.768896  s :     2.768896
      pz      :     0.999688  p :     3.029395
      px      :     1.011319
      py      :     1.018388
      dz2     :     0.084672  d :     0.393482
      dxz     :     0.089170
      dyz     :     0.051821
      dx2y2   :     0.088398
      dxy     :     0.079421
      f0      :     0.005174  f :     0.041019
      f+1     :     0.006239
      f-1     :     0.004796
      f+2     :     0.006915
      f-2     :     0.004181
      f+3     :     0.006461
      f-3     :     0.007254
  5 H s       :     0.818629  s :     0.818629
      pz      :     0.029811  p :     0.062503
      px      :     0.017288
      py      :     0.015403
  6 H s       :     0.818081  s :     0.818081
      pz      :     0.012548  p :     0.051223
      px      :     0.015772
      py      :     0.022903
  7 H s       :     0.823027  s :     0.823027
      pz      :     0.012205  p :     0.050309
      px      :     0.009334
      py      :     0.028770
  8 H s       :     0.823996  s :     0.823996
      pz      :     0.034888  p :     0.063212
      px      :     0.013848
      py      :     0.014475
  9 H s       :     0.812514  s :     0.812514
      pz      :     0.014474  p :     0.056411
      px      :     0.022886
      py      :     0.019051
 10 H s       :     0.820816  s :     0.820816
      pz      :     0.024842  p :     0.063893
      px      :     0.015570
      py      :     0.023481
 11 H s       :     0.817779  s :     0.817779
      pz      :     0.026401  p :     0.056959
      px      :     0.014328
      py      :     0.016229
 12 H s       :     0.820137  s :     0.820137
      pz      :     0.012084  p :     0.055785
      px      :     0.013519
      py      :     0.030183
 13 H s       :     0.817627  s :     0.817627
      pz      :     0.028150  p :     0.052890
      px      :     0.013540
      py      :     0.011200
 14 H s       :     0.820156  s :     0.820156
      pz      :     0.016912  p :     0.068170
      px      :     0.017651
      py      :     0.033607
 15 C s       :     2.787512  s :     2.787512
      pz      :     1.022537  p :     3.030527
      px      :     1.014190
      py      :     0.993800
      dz2     :     0.042966  d :     0.376763
      dxz     :     0.089768
      dyz     :     0.063265
      dx2y2   :     0.092560
      dxy     :     0.088203
      f0      :     0.003099  f :     0.037259
      f+1     :     0.005288
      f-1     :     0.004546
      f+2     :     0.004202
      f-2     :     0.004120
      f+3     :     0.009400
      f-3     :     0.006604
 16 C s       :     2.815115  s :     2.815115
      pz      :     1.039882  p :     3.039749
      px      :     0.997135
      py      :     1.002732
      dz2     :     0.042791  d :     0.332192
      dxz     :     0.063225
      dyz     :     0.069887
      dx2y2   :     0.086906
      dxy     :     0.069383
      f0      :     0.002394  f :     0.031548
      f+1     :     0.003321
      f-1     :     0.003726
      f+2     :     0.004619
      f-2     :     0.003808
      f+3     :     0.007576
      f-3     :     0.006104
 17 C s       :     2.799445  s :     2.799445
      pz      :     1.038086  p :     3.025446
      px      :     0.981731
      py      :     1.005628
      dz2     :     0.038255  d :     0.366250
      dxz     :     0.056895
      dyz     :     0.088873
      dx2y2   :     0.089871
      dxy     :     0.092357
      f0      :     0.003226  f :     0.034526
      f+1     :     0.003374
      f-1     :     0.003843
      f+2     :     0.003187
      f-2     :     0.005783
      f+3     :     0.005884
      f-3     :     0.009229
 18 C s       :     2.766075  s :     2.766075
      pz      :     1.019510  p :     3.030156
      px      :     0.996228
      py      :     1.014418
      dz2     :     0.073719  d :     0.424515
      dxz     :     0.075336
      dyz     :     0.074236
      dx2y2   :     0.112109
      dxy     :     0.089115
      f0      :     0.003956  f :     0.043653
      f+1     :     0.003565
      f-1     :     0.006275
      f+2     :     0.006409
      f-2     :     0.005452
      f+3     :     0.008690
      f-3     :     0.009307
 19 C s       :     2.753851  s :     2.753851
      pz      :     1.025527  p :     3.039447
      px      :     1.015436
      py      :     0.998483
      dz2     :     0.091025  d :     0.433136
      dxz     :     0.074531
      dyz     :     0.056345
      dx2y2   :     0.126744
      dxy     :     0.084490
      f0      :     0.005154  f :     0.045180
      f+1     :     0.005508
      f-1     :     0.002709
      f+2     :     0.008614
      f-2     :     0.005993
      f+3     :     0.007847
      f-3     :     0.009354
 20 H s       :     0.820360  s :     0.820360
      pz      :     0.024814  p :     0.061589
      px      :     0.016399
      py      :     0.020375
 21 H s       :     0.820853  s :     0.820853
      pz      :     0.027316  p :     0.056576
      px      :     0.017617
      py      :     0.011642
 22 H s       :     0.821286  s :     0.821286
      pz      :     0.024541  p :     0.063811
      px      :     0.016468
      py      :     0.022802
 23 H s       :     0.825316  s :     0.825316
      pz      :     0.028427  p :     0.054628
      px      :     0.015235
      py      :     0.010966
 24 H s       :     0.824403  s :     0.824403
      pz      :     0.026812  p :     0.066954
      px      :     0.018104
      py      :     0.022037
 25 H s       :     0.825354  s :     0.825354
      pz      :     0.025046  p :     0.051482
      px      :     0.011865
      py      :     0.014572
 26 H s       :     0.819079  s :     0.819079
      pz      :     0.017364  p :     0.055301
      px      :     0.025899
      py      :     0.012038
 27 H s       :     0.818728  s :     0.818728
      pz      :     0.030316  p :     0.058057
      px      :     0.013988
      py      :     0.013753
 28 H s       :     0.819523  s :     0.819523
      pz      :     0.034738  p :     0.066727
      px      :     0.015283
      py      :     0.016707
 29 H s       :     0.812695  s :     0.812695
      pz      :     0.015830  p :     0.053512
      px      :     0.011093
      py      :     0.026588
 30 C s       :     2.767530  s :     2.767530
      pz      :     1.016282  p :     3.018259
      px      :     1.014185
      py      :     0.987792
      dz2     :     0.057959  d :     0.404363
      dxz     :     0.097417
      dyz     :     0.054657
      dx2y2   :     0.106930
      dxy     :     0.087399
      f0      :     0.004357  f :     0.042562
      f+1     :     0.005283
      f-1     :     0.002935
      f+2     :     0.006968
      f-2     :     0.003905
      f+3     :     0.010784
      f-3     :     0.008328
 31 C s       :     2.771595  s :     2.771595
      pz      :     1.010385  p :     3.011939
      px      :     1.014755
      py      :     0.986799
      dz2     :     0.059607  d :     0.417195
      dxz     :     0.092050
      dyz     :     0.062239
      dx2y2   :     0.105581
      dxy     :     0.097717
      f0      :     0.004418  f :     0.042187
      f+1     :     0.005491
      f-1     :     0.003543
      f+2     :     0.005910
      f-2     :     0.004143
      f+3     :     0.010494
      f-3     :     0.008187
 32 C s       :     2.758359  s :     2.758359
      pz      :     1.011388  p :     3.033446
      px      :     1.025810
      py      :     0.996248
      dz2     :     0.090469  d :     0.423156
      dxz     :     0.070051
      dyz     :     0.051616
      dx2y2   :     0.104948
      dxy     :     0.106072
      f0      :     0.006235  f :     0.044876
      f+1     :     0.004340
      f-1     :     0.002246
      f+2     :     0.006143
      f-2     :     0.006041
      f+3     :     0.009468
      f-3     :     0.010402
 33 C s       :     2.771869  s :     2.771869
      pz      :     1.020301  p :     3.008075
      px      :     0.992603
      py      :     0.995171
      dz2     :     0.046327  d :     0.406325
      dxz     :     0.099690
      dyz     :     0.064467
      dx2y2   :     0.101104
      dxy     :     0.094737
      f0      :     0.003055  f :     0.041481
      f+1     :     0.005020
      f-1     :     0.005671
      f+2     :     0.005130
      f-2     :     0.005397
      f+3     :     0.006393
      f-3     :     0.010815
 34 C s       :     2.741593  s :     2.741593
      pz      :     1.022249  p :     3.038500
      px      :     1.016453
      py      :     0.999799
      dz2     :     0.060834  d :     0.410515
      dxz     :     0.066047
      dyz     :     0.082688
      dx2y2   :     0.089850
      dxy     :     0.111097
      f0      :     0.005209  f :     0.045328
      f+1     :     0.004467
      f-1     :     0.004088
      f+2     :     0.005014
      f-2     :     0.006834
      f+3     :     0.010439
      f-3     :     0.009278
 35 H s       :     0.819188  s :     0.819188
      pz      :     0.030659  p :     0.059941
      px      :     0.015168
      py      :     0.014114
 36 H s       :     0.815114  s :     0.815114
      pz      :     0.022697  p :     0.058966
      px      :     0.021986
      py      :     0.014283
 37 H s       :     0.824064  s :     0.824064
      pz      :     0.030071  p :     0.058830
      px      :     0.014085
      py      :     0.014673
 38 H s       :     0.818523  s :     0.818523
      pz      :     0.022520  p :     0.055740
      px      :     0.019273
      py      :     0.013947
 39 H s       :     0.821088  s :     0.821088
      pz      :     0.017460  p :     0.061954
      px      :     0.014450
      py      :     0.030044
 40 H s       :     0.816589  s :     0.816589
      pz      :     0.030644  p :     0.054525
      px      :     0.012072
      py      :     0.011809
 41 H s       :     0.826385  s :     0.826385
      pz      :     0.028417  p :     0.063295
      px      :     0.020586
      py      :     0.014293
 42 H s       :     0.821640  s :     0.821640
      pz      :     0.021833  p :     0.053171
      px      :     0.019427
      py      :     0.011911
 43 H s       :     0.814802  s :     0.814802
      pz      :     0.032216  p :     0.063259
      px      :     0.014187
      py      :     0.016857
 44 H s       :     0.817318  s :     0.817318
      pz      :     0.027906  p :     0.073780
      px      :     0.020121
      py      :     0.025752
 45 C s       :     2.755977  s :     2.755977
      pz      :     1.009808  p :     3.025828
      px      :     1.024756
      py      :     0.991263
      dz2     :     0.098711  d :     0.406707
      dxz     :     0.058380
      dyz     :     0.068113
      dx2y2   :     0.073630
      dxy     :     0.107872
      f0      :     0.004550  f :     0.043913
      f+1     :     0.006112
      f-1     :     0.004065
      f+2     :     0.007562
      f-2     :     0.008460
      f+3     :     0.005488
      f-3     :     0.007676
 46 C s       :     2.758356  s :     2.758356
      pz      :     1.008091  p :     3.013463
      px      :     1.009459
      py      :     0.995913
      dz2     :     0.065062  d :     0.435247
      dxz     :     0.083580
      dyz     :     0.115971
      dx2y2   :     0.092854
      dxy     :     0.077780
      f0      :     0.006369  f :     0.047010
      f+1     :     0.005696
      f-1     :     0.007452
      f+2     :     0.006097
      f-2     :     0.007110
      f+3     :     0.006466
      f-3     :     0.007820
 47 C s       :     2.755749  s :     2.755749
      pz      :     0.990576  p :     3.012967
      px      :     1.007931
      py      :     1.014460
      dz2     :     0.106250  d :     0.445749
      dxz     :     0.058284
      dyz     :     0.070120
      dx2y2   :     0.095600
      dxy     :     0.115496
      f0      :     0.006178  f :     0.046364
      f+1     :     0.003097
      f-1     :     0.006474
      f+2     :     0.005552
      f-2     :     0.008819
      f+3     :     0.007594
      f-3     :     0.008650
 48 C s       :     2.763490  s :     2.763490
      pz      :     1.008146  p :     3.006779
      px      :     1.013371
      py      :     0.985262
      dz2     :     0.097964  d :     0.435791
      dxz     :     0.117937
      dyz     :     0.049834
      dx2y2   :     0.102053
      dxy     :     0.068004
      f0      :     0.007418  f :     0.047950
      f+1     :     0.006221
      f-1     :     0.007573
      f+2     :     0.005243
      f-2     :     0.008393
      f+3     :     0.008438
      f-3     :     0.004664
 49 C s       :     2.750923  s :     2.750923
      pz      :     1.028403  p :     3.025596
      px      :     1.003257
      py      :     0.993936
      dz2     :     0.086044  d :     0.419998
      dxz     :     0.053742
      dyz     :     0.114402
      dx2y2   :     0.108287
      dxy     :     0.057522
      f0      :     0.006731  f :     0.044325
      f+1     :     0.006566
      f-1     :     0.006611
      f+2     :     0.005888
      f-2     :     0.007179
      f+3     :     0.007390
      f-3     :     0.003961
 50 H s       :     0.812016  s :     0.812016
      pz      :     0.017915  p :     0.064748
      px      :     0.023892
      py      :     0.022940
 51 H s       :     0.819497  s :     0.819497
      pz      :     0.031860  p :     0.058386
      px      :     0.013223
      py      :     0.013303
 52 H s       :     0.819874  s :     0.819874
      pz      :     0.016596  p :     0.056641
      px      :     0.026529
      py      :     0.013516
 53 H s       :     0.817498  s :     0.817498
      pz      :     0.020744  p :     0.052215
      px      :     0.011133
      py      :     0.020338
 54 H s       :     0.818962  s :     0.818962
      pz      :     0.015382  p :     0.061784
      px      :     0.027949
      py      :     0.018453
 55 H s       :     0.820357  s :     0.820357
      pz      :     0.029581  p :     0.051869
      px      :     0.011344
      py      :     0.010944
 56 H s       :     0.818730  s :     0.818730
      pz      :     0.009492  p :     0.049707
      px      :     0.011323
      py      :     0.028892
 57 H s       :     0.818865  s :     0.818865
      pz      :     0.023178  p :     0.053391
      px      :     0.019046
      py      :     0.011166
 58 H s       :     0.820473  s :     0.820473
      pz      :     0.026171  p :     0.067726
      px      :     0.017914
      py      :     0.023642
 59 H s       :     0.818123  s :     0.818123
      pz      :     0.013760  p :     0.059887
      px      :     0.033435
      py      :     0.012692
 60 C s       :     2.769922  s :     2.769922
      pz      :     1.017091  p :     3.032120
      px      :     0.997968
      py      :     1.017061
      dz2     :     0.068192  d :     0.405291
      dxz     :     0.084159
      dyz     :     0.069718
      dx2y2   :     0.079623
      dxy     :     0.103599
      f0      :     0.003513  f :     0.042395
      f+1     :     0.003541
      f-1     :     0.006680
      f+2     :     0.005188
      f-2     :     0.009194
      f+3     :     0.007634
      f-3     :     0.006645
 61 C s       :     2.788396  s :     2.788396
      pz      :     1.007914  p :     3.025043
      px      :     1.001375
      py      :     1.015754
      dz2     :     0.051908  d :     0.391492
      dxz     :     0.100887
      dyz     :     0.090078
      dx2y2   :     0.085948
      dxy     :     0.062671
      f0      :     0.003889  f :     0.039568
      f+1     :     0.007074
      f-1     :     0.006272
      f+2     :     0.005346
      f-2     :     0.004803
      f+3     :     0.006225
      f-3     :     0.005958
 62 C s       :     2.781479  s :     2.781479
      pz      :     1.020175  p :     3.030740
      px      :     0.996190
      py      :     1.014375
      dz2     :     0.091815  d :     0.365909
      dxz     :     0.055672
      dyz     :     0.048855
      dx2y2   :     0.074587
      dxy     :     0.094980
      f0      :     0.004780  f :     0.037127
      f+1     :     0.003910
      f-1     :     0.002385
      f+2     :     0.006705
      f-2     :     0.007163
      f+3     :     0.005864
      f-3     :     0.006320
 63 C s       :     2.760677  s :     2.760677
      pz      :     1.020209  p :     3.035654
      px      :     1.006785
      py      :     1.008659
      dz2     :     0.080505  d :     0.406015
      dxz     :     0.056102
      dyz     :     0.101394
      dx2y2   :     0.103372
      dxy     :     0.064641
      f0      :     0.004922  f :     0.041109
      f+1     :     0.004676
      f-1     :     0.008132
      f+2     :     0.005887
      f-2     :     0.004642
      f+3     :     0.007293
      f-3     :     0.005558
 64 C s       :     2.770087  s :     2.770087
      pz      :     1.012690  p :     3.023846
      px      :     1.001990
      py      :     1.009166
      dz2     :     0.082197  d :     0.402369
      dxz     :     0.102555
      dyz     :     0.041381
      dx2y2   :     0.104789
      dxy     :     0.071447
      f0      :     0.004595  f :     0.040930
      f+1     :     0.007219
      f-1     :     0.004194
      f+2     :     0.005764
      f-2     :     0.005844
      f+3     :     0.007231
      f-3     :     0.006083
 65 H s       :     0.811851  s :     0.811851
      pz      :     0.018540  p :     0.057133
      px      :     0.020502
      py      :     0.018091
 66 H s       :     0.821162  s :     0.821162
      pz      :     0.030009  p :     0.060660
      px      :     0.016971
      py      :     0.013680
 67 H s       :     0.816155  s :     0.816155
      pz      :     0.018688  p :     0.053893
      px      :     0.010984
      py      :     0.024221
 68 H s       :     0.819046  s :     0.819046
      pz      :     0.025103  p :     0.059170
      px      :     0.021913
      py      :     0.012153
 69 H s       :     0.821189  s :     0.821189
      pz      :     0.015789  p :     0.061539
      px      :     0.021428
      py      :     0.024323
 70 H s       :     0.825951  s :     0.825951
      pz      :     0.036224  p :     0.065266
      px      :     0.014593
      py      :     0.014449
 71 H s       :     0.821835  s :     0.821835
      pz      :     0.017443  p :     0.067087
      px      :     0.034114
      py      :     0.015530
 72 H s       :     0.820788  s :     0.820788
      pz      :     0.027329  p :     0.062851
      px      :     0.015254
      py      :     0.020268
 73 H s       :     0.821654  s :     0.821654
      pz      :     0.025655  p :     0.054913
      px      :     0.017608
      py      :     0.011650
 74 H s       :     0.819445  s :     0.819445
      pz      :     0.015911  p :     0.062899
      px      :     0.013896
      py      :     0.033091
 75 C s       :     2.755092  s :     2.755092
      pz      :     1.009975  p :     3.021282
      px      :     0.997530
      py      :     1.013777
      dz2     :     0.107468  d :     0.426345
      dxz     :     0.104054
      dyz     :     0.082515
      dx2y2   :     0.066959
      dxy     :     0.065349
      f0      :     0.006270  f :     0.045286
      f+1     :     0.011470
      f-1     :     0.007232
      f+2     :     0.007452
      f-2     :     0.004545
      f+3     :     0.003610
      f-3     :     0.004708
 76 C s       :     2.759405  s :     2.759405
      pz      :     0.997615  p :     3.026438
      px      :     1.012114
      py      :     1.016708
      dz2     :     0.091948  d :     0.425757
      dxz     :     0.097618
      dyz     :     0.065885
      dx2y2   :     0.102747
      dxy     :     0.067560
      f0      :     0.004452  f :     0.044274
      f+1     :     0.011378
      f-1     :     0.004155
      f+2     :     0.005131
      f-2     :     0.007371
      f+3     :     0.004595
      f-3     :     0.007192
 77 C s       :     2.770052  s :     2.770052
      pz      :     0.997410  p :     3.022305
      px      :     0.999232
      py      :     1.025664
      dz2     :     0.108639  d :     0.401430
      dxz     :     0.089081
      dyz     :     0.060922
      dx2y2   :     0.043266
      dxy     :     0.099522
      f0      :     0.006379  f :     0.041235
      f+1     :     0.009434
      f-1     :     0.005335
      f+2     :     0.007792
      f-2     :     0.004847
      f+3     :     0.004639
      f-3     :     0.002809
 78 C s       :     2.763118  s :     2.763118
      pz      :     0.993575  p :     3.026608
      px      :     1.012964
      py      :     1.020069
      dz2     :     0.076298  d :     0.399599
      dxz     :     0.100816
      dyz     :     0.074604
      dx2y2   :     0.082623
      dxy     :     0.065258
      f0      :     0.008090  f :     0.042704
      f+1     :     0.007001
      f-1     :     0.004860
      f+2     :     0.006439
      f-2     :     0.003893
      f+3     :     0.004060
      f-3     :     0.008361
 79 C s       :     2.762553  s :     2.762553
      pz      :     1.010157  p :     3.020537
      px      :     1.012089
      py      :     0.998290
      dz2     :     0.083279  d :     0.419716
      dxz     :     0.100302
      dyz     :     0.082127
      dx2y2   :     0.065252
      dxy     :     0.088757
      f0      :     0.010009  f :     0.046158
      f+1     :     0.008923
      f-1     :     0.005991
      f+2     :     0.005568
      f-2     :     0.004149
      f+3     :     0.005249
      f-3     :     0.006268
 80 H s       :     0.809923  s :     0.809923
      pz      :     0.017259  p :     0.064484
      px      :     0.015490
      py      :     0.031735
 81 H s       :     0.816688  s :     0.816688
      pz      :     0.012315  p :     0.055704
      px      :     0.023540
      py      :     0.019850
 82 H s       :     0.826100  s :     0.826100
      pz      :     0.014154  p :     0.057778
      px      :     0.011615
      py      :     0.032009
 83 H s       :     0.816961  s :     0.816961
      pz      :     0.027575  p :     0.060804
      px      :     0.014832
      py      :     0.018397
 84 H s       :     0.825967  s :     0.825967
      pz      :     0.012287  p :     0.059015
      px      :     0.024127
      py      :     0.022600
 85 H s       :     0.820955  s :     0.820955
      pz      :     0.014948  p :     0.060341
      px      :     0.016910
      py      :     0.028483
 86 H s       :     0.818816  s :     0.818816
      pz      :     0.023301  p :     0.059443
      px      :     0.014328
      py      :     0.021814
 87 H s       :     0.815071  s :     0.815071
      pz      :     0.016167  p :     0.066379
      px      :     0.016527
      py      :     0.033685
 88 H s       :     0.819795  s :     0.819795
      pz      :     0.015386  p :     0.059350
      px      :     0.015744
      py      :     0.028220
 89 H s       :     0.814392  s :     0.814392
      pz      :     0.013687  p :     0.055143
      px      :     0.014128
      py      :     0.027329


                      *****************************
                      * 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      6.1391     6.0000    -0.1391     3.9064     3.9064     0.0000
  1 C      6.1718     6.0000    -0.1718     3.8893     3.8893    -0.0000
  2 C      6.1251     6.0000    -0.1251     3.8725     3.8725    -0.0000
  3 C      6.1720     6.0000    -0.1720     3.8987     3.8987    -0.0000
  4 C      6.1593     6.0000    -0.1593     3.9410     3.9410     0.0000
  5 H      0.9113     1.0000     0.0887     0.9781     0.9781     0.0000
  6 H      0.9177     1.0000     0.0823     0.9756     0.9756     0.0000
  7 H      0.9426     1.0000     0.0574     0.9849     0.9849    -0.0000
  8 H      0.9221     1.0000     0.0779     0.9810     0.9810    -0.0000
  9 H      0.9439     1.0000     0.0561     0.9888     0.9888    -0.0000
 10 H      0.9199     1.0000     0.0801     0.9771     0.9771    -0.0000
 11 H      0.9189     1.0000     0.0811     0.9728     0.9728     0.0000
 12 H      0.9281     1.0000     0.0719     0.9775     0.9775     0.0000
 13 H      0.9107     1.0000     0.0893     0.9741     0.9741     0.0000
 14 H      0.9181     1.0000     0.0819     0.9831     0.9831     0.0000
 15 C      6.1335     6.0000    -0.1335     3.9018     3.9018    -0.0000
 16 C      6.2168     6.0000    -0.2168     3.9338     3.9338    -0.0000
 17 C      6.1559     6.0000    -0.1559     3.8839     3.8839    -0.0000
 18 C      6.1826     6.0000    -0.1826     3.8861     3.8861    -0.0000
 19 C      6.1725     6.0000    -0.1725     3.8832     3.8832    -0.0000
 20 H      0.9269     1.0000     0.0731     0.9788     0.9788    -0.0000
 21 H      0.9387     1.0000     0.0613     0.9861     0.9861     0.0000
 22 H      0.8970     1.0000     0.1030     0.9706     0.9706     0.0000
 23 H      0.9158     1.0000     0.0842     0.9746     0.9746     0.0000
 24 H      0.8924     1.0000     0.1076     0.9698     0.9698    -0.0000
 25 H      0.9214     1.0000     0.0786     0.9766     0.9766    -0.0000
 26 H      0.9228     1.0000     0.0772     0.9788     0.9788    -0.0000
 27 H      0.9004     1.0000     0.0996     0.9685     0.9685    -0.0000
 28 H      0.9063     1.0000     0.0937     0.9716     0.9716    -0.0000
 29 H      0.9186     1.0000     0.0814     0.9827     0.9827     0.0000
 30 C      6.1550     6.0000    -0.1550     3.9285     3.9285    -0.0000
 31 C      6.1142     6.0000    -0.1142     3.8613     3.8613     0.0000
 32 C      6.1937     6.0000    -0.1937     3.9018     3.9018     0.0000
 33 C      6.1882     6.0000    -0.1882     3.8852     3.8852    -0.0000
 34 C      6.1095     6.0000    -0.1095     3.9138     3.9138     0.0000
 35 H      0.9119     1.0000     0.0881     0.9763     0.9763    -0.0000
 36 H      0.9514     1.0000     0.0486     1.0003     1.0003    -0.0000
 37 H      0.9363     1.0000     0.0637     0.9765     0.9765     0.0000
 38 H      0.9290     1.0000     0.0710     0.9801     0.9801     0.0000
 39 H      0.9031     1.0000     0.0969     0.9797     0.9797     0.0000
 40 H      0.9217     1.0000     0.0783     0.9724     0.9724     0.0000
 41 H      0.9203     1.0000     0.0797     0.9764     0.9764     0.0000
 42 H      0.9253     1.0000     0.0747     0.9725     0.9725     0.0000
 43 H      0.9187     1.0000     0.0813     0.9774     0.9774     0.0000
 44 H      0.9219     1.0000     0.0781     0.9883     0.9883     0.0000
 45 C      6.1677     6.0000    -0.1677     3.9264     3.9264    -0.0000
 46 C      6.1608     6.0000    -0.1608     3.8899     3.8899    -0.0000
 47 C      6.1800     6.0000    -0.1800     3.8986     3.8986    -0.0000
 48 C      6.1486     6.0000    -0.1486     3.8970     3.8970    -0.0000
 49 C      6.0976     6.0000    -0.0976     3.8769     3.8769    -0.0000
 50 H      0.9211     1.0000     0.0789     0.9776     0.9776    -0.0000
 51 H      0.9092     1.0000     0.0908     0.9774     0.9774    -0.0000
 52 H      0.9145     1.0000     0.0855     0.9757     0.9757     0.0000
 53 H      0.9268     1.0000     0.0732     0.9721     0.9721     0.0000
 54 H      0.9195     1.0000     0.0805     0.9748     0.9748    -0.0000
 55 H      0.9258     1.0000     0.0742     0.9722     0.9722    -0.0000
 56 H      0.9139     1.0000     0.0861     0.9751     0.9751    -0.0000
 57 H      0.9295     1.0000     0.0705     0.9754     0.9754    -0.0000
 58 H      0.9625     1.0000     0.0375     1.0006     1.0006    -0.0000
 59 H      0.9217     1.0000     0.0783     0.9786     0.9786    -0.0000
 60 C      6.1717     6.0000    -0.1717     3.9035     3.9035    -0.0000
 61 C      6.1604     6.0000    -0.1604     3.8558     3.8558    -0.0000
 62 C      6.1501     6.0000    -0.1501     3.9096     3.9096    -0.0000
 63 C      6.1749     6.0000    -0.1749     3.8995     3.8995     0.0000
 64 C      6.1406     6.0000    -0.1406     3.8990     3.8990    -0.0000
 65 H      0.9283     1.0000     0.0717     0.9744     0.9744    -0.0000
 66 H      0.8981     1.0000     0.1019     0.9743     0.9743    -0.0000
 67 H      0.9346     1.0000     0.0654     0.9829     0.9829    -0.0000
 68 H      0.9262     1.0000     0.0738     0.9714     0.9714     0.0000
 69 H      0.9206     1.0000     0.0794     0.9773     0.9773    -0.0000
 70 H      0.9113     1.0000     0.0887     0.9799     0.9799    -0.0000
 71 H      0.9180     1.0000     0.0820     0.9764     0.9764     0.0000
 72 H      0.9261     1.0000     0.0739     0.9740     0.9740    -0.0000
 73 H      0.9192     1.0000     0.0808     0.9751     0.9751    -0.0000
 74 H      0.9214     1.0000     0.0786     0.9782     0.9782    -0.0000
 75 C      6.1083     6.0000    -0.1083     3.9056     3.9056    -0.0000
 76 C      6.1531     6.0000    -0.1531     3.8705     3.8705    -0.0000
 77 C      6.2056     6.0000    -0.2056     3.9170     3.9170    -0.0000
 78 C      6.1384     6.0000    -0.1384     3.9137     3.9137    -0.0000
 79 C      6.1310     6.0000    -0.1310     3.9181     3.9181    -0.0000
 80 H      0.9218     1.0000     0.0782     0.9758     0.9758    -0.0000
 81 H      0.9288     1.0000     0.0712     0.9828     0.9828    -0.0000
 82 H      0.9415     1.0000     0.0585     0.9870     0.9870    -0.0000
 83 H      0.9229     1.0000     0.0771     0.9790     0.9790    -0.0000
 84 H      0.9090     1.0000     0.0910     0.9738     0.9738    -0.0000
 85 H      0.9200     1.0000     0.0800     0.9752     0.9752    -0.0000
 86 H      0.9158     1.0000     0.0842     0.9754     0.9754    -0.0000
 87 H      0.9280     1.0000     0.0720     0.9820     0.9820    -0.0000
 88 H      0.9463     1.0000     0.0537     0.9796     0.9796    -0.0000
 89 H      0.9262     1.0000     0.0738     0.9774     0.9774    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9661 B(  0-C ,  4-C ) :   0.9914 B(  0-C ,  5-H ) :   0.9937 
B(  0-C ,  6-H ) :   0.9875 B(  1-C ,  2-C ) :   0.9708 B(  1-C ,  7-H ) :   0.9940 
B(  1-C ,  8-H ) :   0.9983 B(  2-C ,  3-C ) :   0.9666 B(  2-C ,  9-H ) :   0.9879 
B(  2-C , 10-H ) :   0.9897 B(  3-C ,  4-C ) :   0.9734 B(  3-C , 11-H ) :   0.9976 
B(  3-C , 12-H ) :   0.9962 B(  4-C , 13-H ) :   0.9861 B(  4-C , 14-H ) :   0.9994 
B( 15-C , 16-C ) :   0.9773 B( 15-C , 19-C ) :   0.9698 B( 15-C , 20-H ) :   0.9955 
B( 15-C , 21-H ) :   0.9930 B( 16-C , 17-C ) :   0.9830 B( 16-C , 22-H ) :   0.9980 
B( 16-C , 23-H ) :   0.9789 B( 17-C , 18-C ) :   0.9706 B( 17-C , 24-H ) :   0.9889 
B( 17-C , 25-H ) :   0.9979 B( 18-C , 19-C ) :   0.9705 B( 18-C , 26-H ) :   0.9955 
B( 18-C , 27-H ) :   0.9958 B( 19-C , 28-H ) :   0.9919 B( 19-C , 29-H ) :   1.0028 
B( 30-C , 31-C ) :   0.9746 B( 30-C , 34-C ) :   0.9812 B( 30-C , 35-H ) :   0.9909 
B( 30-C , 36-H ) :   0.9982 B( 31-C , 32-C ) :   0.9678 B( 31-C , 37-H ) :   0.9874 
B( 31-C , 38-H ) :   0.9900 B( 32-C , 33-C ) :   0.9658 B( 32-C , 39-H ) :   0.9890 
B( 32-C , 40-H ) :   0.9986 B( 33-C , 34-C ) :   0.9693 B( 33-C , 41-H ) :   0.9912 
B( 33-C , 42-H ) :   0.9987 B( 34-C , 43-H ) :   0.9865 B( 34-C , 44-H ) :   1.0001 
B( 45-C , 46-C ) :   0.9734 B( 45-C , 49-C ) :   0.9682 B( 45-C , 50-H ) :   1.0000 
B( 45-C , 51-H ) :   0.9857 B( 46-C , 47-C ) :   0.9674 B( 46-C , 52-H ) :   0.9879 
B( 46-C , 53-H ) :   0.9993 B( 47-C , 48-C ) :   0.9771 B( 47-C , 54-H ) :   0.9915 
B( 47-C , 55-H ) :   0.9981 B( 48-C , 49-C ) :   0.9656 B( 48-C , 56-H ) :   0.9862 
B( 48-C , 57-H ) :   0.9947 B( 49-C , 58-H ) :   0.9995 B( 49-C , 59-H ) :   0.9928 
B( 60-C , 61-C ) :   0.9562 B( 60-C , 64-C ) :   0.9766 B( 60-C , 65-H ) :   1.0048 
B( 60-C , 66-H ) :   0.9861 B( 61-C , 62-C ) :   0.9669 B( 61-C , 67-H ) :   0.9917 
B( 61-C , 68-H ) :   0.9962 B( 62-C , 63-C ) :   0.9741 B( 62-C , 69-H ) :   0.9927 
B( 62-C , 70-H ) :   0.9932 B( 63-C , 64-C ) :   0.9721 B( 63-C , 71-H ) :   0.9959 
B( 63-C , 72-H ) :   1.0001 B( 64-C , 73-H ) :   0.9872 B( 64-C , 74-H ) :   0.9950 
B( 75-C , 76-C ) :   0.9610 B( 75-C , 79-C ) :   0.9775 B( 75-C , 80-H ) :   0.9935 
B( 75-C , 81-H ) :   0.9871 B( 76-C , 77-C ) :   0.9651 B( 76-C , 82-H ) :   0.9932 
B( 76-C , 83-H ) :   0.9994 B( 77-C , 78-C ) :   0.9749 B( 77-C , 84-H ) :   0.9879 
B( 77-C , 85-H ) :   1.0009 B( 78-C , 79-C ) :   0.9814 B( 78-C , 86-H ) :   0.9838 
B( 78-C , 87-H ) :   1.0019 B( 79-C , 88-H ) :   0.9880 B( 79-C , 89-H ) :   0.9905 


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

Total SCF time: 0 days 0 hours 4 min 8 sec 

Total time                  ....     248.574 sec
Sum of individual times     ....     244.505 sec  ( 98.4%)

Fock matrix formation       ....     230.239 sec  ( 92.6%)
  Split-RI-J                ....      21.118 sec  (  9.2% of F)
  Chain of spheres X        ....     208.201 sec  ( 90.4% of F)
Diagonalization             ....       2.087 sec  (  0.8%)
Density matrix formation    ....       0.343 sec  (  0.1%)
Population analysis         ....       0.563 sec  (  0.2%)
Initial guess               ....       2.054 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.695 sec  (  0.7%)
SOSCF solution              ....       1.991 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 298.9 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 (    0.132 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.935 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 (    1.800 sec)
  Aux angular momentum 1               ... done (    2.832 sec)
  Aux angular momentum 2               ... done (    2.977 sec)
  Aux angular momentum 3               ... done (    1.948 sec)
  Aux angular momentum 4               ... done (    0.804 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.934 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.802 sec

IA-Transformation
Memory available                       ... 4224 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     6.746 sec

  Phase 2 completed in     8.199 sec
RI-Integral transformation completed in    19.143 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 =  1237.690 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067637248 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                  ...    24080
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4103.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6376e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.4719e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.8340e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6035e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   5.0215e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   9.8578e-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                  ...   402577
Total number of batches                      ...     6334
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4473
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 :   -0.146879
   1 C :   -0.179901
   2 C :   -0.132695
   3 C :   -0.180075
   4 C :   -0.166926
   5 H :    0.092595
   6 H :    0.086052
   7 H :    0.061367
   8 H :    0.081825
   9 H :    0.060408
  10 H :    0.084214
  11 H :    0.084971
  12 H :    0.076001
  13 H :    0.092968
  14 H :    0.085698
  15 C :   -0.140965
  16 C :   -0.225330
  17 C :   -0.164075
  18 C :   -0.190886
  19 C :   -0.180920
  20 H :    0.077492
  21 H :    0.064725
  22 H :    0.106834
  23 H :    0.089097
  24 H :    0.111370
  25 H :    0.082555
  26 H :    0.081228
  27 H :    0.103595
  28 H :    0.097729
  29 H :    0.086113
  30 C :   -0.163066
  31 C :   -0.121418
  32 C :   -0.201155
  33 C :   -0.196862
  34 C :   -0.116567
  35 H :    0.092061
  36 H :    0.052212
  37 H :    0.066772
  38 H :    0.075245
  39 H :    0.100733
  40 H :    0.082195
  41 H :    0.083658
  42 H :    0.078847
  43 H :    0.084918
  44 H :    0.082204
  45 C :   -0.174885
  46 C :   -0.168745
  47 C :   -0.187936
  48 C :   -0.156640
  49 C :   -0.104749
  50 H :    0.082691
  51 H :    0.094514
  52 H :    0.089280
  53 H :    0.077082
  54 H :    0.084378
  55 H :    0.078135
  56 H :    0.090035
  57 H :    0.074430
  58 H :    0.039930
  59 H :    0.082614
  60 C :   -0.178580
  61 C :   -0.168630
  62 C :   -0.157992
  63 C :   -0.181994
  64 C :   -0.148841
  65 H :    0.075598
  66 H :    0.105501
  67 H :    0.069598
  68 H :    0.077949
  69 H :    0.083119
  70 H :    0.092448
  71 H :    0.085817
  72 H :    0.077565
  73 H :    0.084476
  74 H :    0.082593
  75 C :   -0.116146
  76 C :   -0.160322
  77 C :   -0.214424
  78 C :   -0.145449
  79 C :   -0.139437
  80 H :    0.082521
  81 H :    0.075364
  82 H :    0.061733
  83 H :    0.081080
  84 H :    0.094788
  85 H :    0.084346
  86 H :    0.087954
  87 H :    0.075944
  88 H :    0.057172
  89 H :    0.078147
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235810
   1 C :   -0.251218
   2 C :   -0.252165
   3 C :   -0.260986
   4 C :   -0.236081
   5 H :    0.120647
   6 H :    0.132424
   7 H :    0.128369
   8 H :    0.114532
   9 H :    0.132763
  10 H :    0.116983
  11 H :    0.126836
  12 H :    0.125755
  13 H :    0.131200
  14 H :    0.113381
  15 C :   -0.235667
  16 C :   -0.222964
  17 C :   -0.229830
  18 C :   -0.267551
  19 C :   -0.274280
  20 H :    0.119865
  21 H :    0.124307
  22 H :    0.116818
  23 H :    0.122079
  24 H :    0.110567
  25 H :    0.124984
  26 H :    0.127330
  27 H :    0.124912
  28 H :    0.115408
  29 H :    0.135393
  30 C :   -0.236255
  31 C :   -0.246451
  32 C :   -0.262799
  33 C :   -0.231770
  34 C :   -0.238292
  35 H :    0.122585
  36 H :    0.127531
  37 H :    0.118676
  38 H :    0.127425
  39 H :    0.118744
  40 H :    0.130430
  41 H :    0.112045
  42 H :    0.126810
  43 H :    0.123507
  44 H :    0.110535
  45 C :   -0.235724
  46 C :   -0.257317
  47 C :   -0.263945
  48 C :   -0.257489
  49 C :   -0.243848
  50 H :    0.124771
  51 H :    0.123860
  52 H :    0.125170
  53 H :    0.131803
  54 H :    0.120833
  55 H :    0.129328
  56 H :    0.133295
  57 H :    0.129317
  58 H :    0.113219
  59 H :    0.123649
  60 C :   -0.252778
  61 C :   -0.248309
  62 C :   -0.218945
  63 C :   -0.246536
  64 C :   -0.240599
  65 H :    0.132513
  66 H :    0.119994
  67 H :    0.131793
  68 H :    0.123499
  69 H :    0.119002
  70 H :    0.110620
  71 H :    0.112775
  72 H :    0.117939
  73 H :    0.125113
  74 H :    0.119347
  75 C :   -0.250987
  76 C :   -0.259056
  77 C :   -0.238729
  78 C :   -0.235258
  79 C :   -0.252202
  80 H :    0.127156
  81 H :    0.129280
  82 H :    0.117659
  83 H :    0.123874
  84 H :    0.116745
  85 H :    0.120352
  86 H :    0.123456
  87 H :    0.120149
  88 H :    0.122395
  89 H :    0.132097

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779550  s :     2.779550
      pz      :     0.999577  p :     2.997894
      px      :     1.000045
      py      :     0.998272
      dz2     :     0.077104  d :     0.412562
      dxz     :     0.091441
      dyz     :     0.079406
      dx2y2   :     0.064592
      dxy     :     0.100018
      f0      :     0.005655  f :     0.045804
      f+1     :     0.007726
      f-1     :     0.005969
      f+2     :     0.005542
      f-2     :     0.006687
      f+3     :     0.008569
      f-3     :     0.005655
  1 C s       :     2.776446  s :     2.776446
      pz      :     1.008233  p :     2.994132
      px      :     0.998404
      py      :     0.987495
      dz2     :     0.103770  d :     0.434142
      dxz     :     0.071498
      dyz     :     0.047651
      dx2y2   :     0.119935
      dxy     :     0.091287
      f0      :     0.006980  f :     0.046498
      f+1     :     0.004929
      f-1     :     0.003120
      f+2     :     0.007074
      f-2     :     0.007956
      f+3     :     0.008094
      f-3     :     0.008346
  2 C s       :     2.763715  s :     2.763715
      pz      :     1.011258  p :     3.006344
      px      :     0.993145
      py      :     1.001941
      dz2     :     0.080531  d :     0.432834
      dxz     :     0.084028
      dyz     :     0.103606
      dx2y2   :     0.062463
      dxy     :     0.102207
      f0      :     0.007980  f :     0.049272
      f+1     :     0.006991
      f-1     :     0.006130
      f+2     :     0.007625
      f-2     :     0.007009
      f+3     :     0.006122
      f-3     :     0.007414
  3 C s       :     2.762080  s :     2.762080
      pz      :     1.002943  p :     2.991633
      px      :     0.995547
      py      :     0.993142
      dz2     :     0.095752  d :     0.456641
      dxz     :     0.105228
      dyz     :     0.063008
      dx2y2   :     0.101795
      dxy     :     0.090858
      f0      :     0.005639  f :     0.050633
      f+1     :     0.007748
      f-1     :     0.007034
      f+2     :     0.008727
      f-2     :     0.006623
      f+3     :     0.006287
      f-3     :     0.008575
  4 C s       :     2.767163  s :     2.767163
      pz      :     0.991497  p :     3.003227
      px      :     1.001680
      py      :     1.010051
      dz2     :     0.089789  d :     0.418870
      dxz     :     0.093585
      dyz     :     0.057750
      dx2y2   :     0.093829
      dxy     :     0.083916
      f0      :     0.005981  f :     0.046822
      f+1     :     0.007106
      f-1     :     0.005674
      f+2     :     0.007774
      f-2     :     0.004883
      f+3     :     0.007399
      f-3     :     0.008005
  5 H s       :     0.811335  s :     0.811335
      pz      :     0.032210  p :     0.068018
      px      :     0.018898
      py      :     0.016910
  6 H s       :     0.810810  s :     0.810810
      pz      :     0.014061  p :     0.056766
      px      :     0.017600
      py      :     0.025105
  7 H s       :     0.815595  s :     0.815595
      pz      :     0.013669  p :     0.056036
      px      :     0.010771
      py      :     0.031596
  8 H s       :     0.816514  s :     0.816514
      pz      :     0.037834  p :     0.068954
      px      :     0.015260
      py      :     0.015859
  9 H s       :     0.805135  s :     0.805135
      pz      :     0.016029  p :     0.062101
      px      :     0.025176
      py      :     0.020896
 10 H s       :     0.813411  s :     0.813411
      pz      :     0.026996  p :     0.069605
      px      :     0.017122
      py      :     0.025488
 11 H s       :     0.810466  s :     0.810466
      pz      :     0.028920  p :     0.062698
      px      :     0.015956
      py      :     0.017823
 12 H s       :     0.812731  s :     0.812731
      pz      :     0.013462  p :     0.061514
      px      :     0.015089
      py      :     0.032964
 13 H s       :     0.810423  s :     0.810423
      pz      :     0.030680  p :     0.058377
      px      :     0.015130
      py      :     0.012568
 14 H s       :     0.812852  s :     0.812852
      pz      :     0.018332  p :     0.073767
      px      :     0.019170
      py      :     0.036265
 15 C s       :     2.785832  s :     2.785832
      pz      :     1.014619  p :     3.003646
      px      :     1.004666
      py      :     0.984361
      dz2     :     0.049037  d :     0.403192
      dxz     :     0.094646
      dyz     :     0.068707
      dx2y2   :     0.097989
      dxy     :     0.092813
      f0      :     0.003833  f :     0.042996
      f+1     :     0.006181
      f-1     :     0.005295
      f+2     :     0.005093
      f-2     :     0.004862
      f+3     :     0.010147
      f-3     :     0.007585
 16 C s       :     2.813541  s :     2.813541
      pz      :     1.032114  p :     3.013056
      px      :     0.987812
      py      :     0.993130
      dz2     :     0.048720  d :     0.359327
      dxz     :     0.068483
      dyz     :     0.075281
      dx2y2   :     0.092713
      dxy     :     0.074130
      f0      :     0.003121  f :     0.037039
      f+1     :     0.004159
      f-1     :     0.004513
      f+2     :     0.005453
      f-2     :     0.004475
      f+3     :     0.008360
      f-3     :     0.006959
 17 C s       :     2.797708  s :     2.797708
      pz      :     1.030705  p :     2.999389
      px      :     0.971984
      py      :     0.996700
      dz2     :     0.044486  d :     0.392579
      dxz     :     0.062185
      dyz     :     0.093781
      dx2y2   :     0.094917
      dxy     :     0.097210
      f0      :     0.003900  f :     0.040154
      f+1     :     0.004172
      f-1     :     0.004730
      f+2     :     0.003909
      f-2     :     0.006533
      f+3     :     0.006956
      f-3     :     0.009955
 18 C s       :     2.764335  s :     2.764335
      pz      :     1.011891  p :     3.003798
      px      :     0.987680
      py      :     1.004227
      dz2     :     0.079010  d :     0.449809
      dxz     :     0.080698
      dyz     :     0.079140
      dx2y2   :     0.116228
      dxy     :     0.094733
      f0      :     0.004795  f :     0.049610
      f+1     :     0.004387
      f-1     :     0.007085
      f+2     :     0.007156
      f-2     :     0.006369
      f+3     :     0.009703
      f-3     :     0.010116
 19 C s       :     2.752063  s :     2.752063
      pz      :     1.017431  p :     3.012365
      px      :     1.005021
      py      :     0.989913
      dz2     :     0.096167  d :     0.458630
      dxz     :     0.079511
      dyz     :     0.062185
      dx2y2   :     0.130804
      dxy     :     0.089963
      f0      :     0.006093  f :     0.051223
      f+1     :     0.006350
      f-1     :     0.003508
      f+2     :     0.009340
      f-2     :     0.006843
      f+3     :     0.008754
      f-3     :     0.010335
 20 H s       :     0.812707  s :     0.812707
      pz      :     0.026977  p :     0.067428
      px      :     0.018112
      py      :     0.022340
 21 H s       :     0.813307  s :     0.813307
      pz      :     0.029753  p :     0.062386
      px      :     0.019543
      py      :     0.013090
 22 H s       :     0.813710  s :     0.813710
      pz      :     0.026590  p :     0.069473
      px      :     0.018040
      py      :     0.024843
 23 H s       :     0.817802  s :     0.817802
      pz      :     0.030790  p :     0.060118
      px      :     0.016922
      py      :     0.012406
 24 H s       :     0.816964  s :     0.816964
      pz      :     0.028871  p :     0.072469
      px      :     0.019703
      py      :     0.023895
 25 H s       :     0.817792  s :     0.817792
      pz      :     0.027450  p :     0.057224
      px      :     0.013392
      py      :     0.016383
 26 H s       :     0.811677  s :     0.811677
      pz      :     0.019070  p :     0.060994
      px      :     0.028470
      py      :     0.013454
 27 H s       :     0.811387  s :     0.811387
      pz      :     0.032883  p :     0.063701
      px      :     0.015518
      py      :     0.015300
 28 H s       :     0.812134  s :     0.812134
      pz      :     0.037536  p :     0.072458
      px      :     0.016763
      py      :     0.018160
 29 H s       :     0.805228  s :     0.805228
      pz      :     0.017484  p :     0.059379
      px      :     0.012605
      py      :     0.029290
 30 C s       :     2.765807  s :     2.765807
      pz      :     1.008901  p :     2.992186
      px      :     1.005009
      py      :     0.978276
      dz2     :     0.063741  d :     0.429868
      dxz     :     0.102380
      dyz     :     0.059700
      dx2y2   :     0.112102
      dxy     :     0.091945
      f0      :     0.005140  f :     0.048395
      f+1     :     0.006238
      f-1     :     0.003718
      f+2     :     0.007804
      f-2     :     0.004607
      f+3     :     0.011558
      f-3     :     0.009330
 31 C s       :     2.769831  s :     2.769831
      pz      :     1.002990  p :     2.986078
      px      :     1.005702
      py      :     0.977386
      dz2     :     0.065495  d :     0.442454
      dxz     :     0.096965
      dyz     :     0.067276
      dx2y2   :     0.110739
      dxy     :     0.101979
      f0      :     0.005193  f :     0.048088
      f+1     :     0.006423
      f-1     :     0.004387
      f+2     :     0.006727
      f-2     :     0.004853
      f+3     :     0.011282
      f-3     :     0.009223
 32 C s       :     2.756615  s :     2.756615
      pz      :     1.004018  p :     3.006823
      px      :     1.015330
      py      :     0.987476
      dz2     :     0.095728  d :     0.448501
      dxz     :     0.074970
      dyz     :     0.057127
      dx2y2   :     0.109742
      dxy     :     0.110935
      f0      :     0.007126  f :     0.050860
      f+1     :     0.005186
      f-1     :     0.003038
      f+2     :     0.006875
      f-2     :     0.006807
      f+3     :     0.010510
      f-3     :     0.011318
 33 C s       :     2.770086  s :     2.770086
      pz      :     1.012919  p :     2.982609
      px      :     0.984342
      py      :     0.985348
      dz2     :     0.052285  d :     0.431782
      dxz     :     0.104660
      dyz     :     0.069437
      dx2y2   :     0.105213
      dxy     :     0.100187
      f0      :     0.003793  f :     0.047293
      f+1     :     0.005934
      f-1     :     0.006416
      f+2     :     0.005847
      f-2     :     0.006288
      f+3     :     0.007467
      f-3     :     0.011546
 34 C s       :     2.739820  s :     2.739820
      pz      :     1.014518  p :     3.011545
      px      :     1.006253
      py      :     0.990774
      dz2     :     0.066563  d :     0.435693
      dxz     :     0.071040
      dyz     :     0.087720
      dx2y2   :     0.094624
      dxy     :     0.115745
      f0      :     0.006027  f :     0.051234
      f+1     :     0.005295
      f-1     :     0.005010
      f+2     :     0.005753
      f-2     :     0.007617
      f+3     :     0.011369
      f-3     :     0.010162
 35 H s       :     0.811881  s :     0.811881
      pz      :     0.033214  p :     0.065534
      px      :     0.016771
      py      :     0.015549
 36 H s       :     0.807808  s :     0.807808
      pz      :     0.024711  p :     0.064661
      px      :     0.024197
      py      :     0.015752
 37 H s       :     0.816678  s :     0.816678
      pz      :     0.032724  p :     0.064646
      px      :     0.015689
      py      :     0.016233
 38 H s       :     0.811107  s :     0.811107
      pz      :     0.024651  p :     0.061468
      px      :     0.021367
      py      :     0.015449
 39 H s       :     0.813797  s :     0.813797
      pz      :     0.018934  p :     0.067458
      px      :     0.015949
      py      :     0.032575
 40 H s       :     0.809297  s :     0.809297
      pz      :     0.033488  p :     0.060274
      px      :     0.013546
      py      :     0.013239
 41 H s       :     0.818923  s :     0.818923
      pz      :     0.030818  p :     0.069033
      px      :     0.022470
      py      :     0.015745
 42 H s       :     0.814214  s :     0.814214
      pz      :     0.023991  p :     0.058976
      px      :     0.021593
      py      :     0.013392
 43 H s       :     0.807645  s :     0.807645
      pz      :     0.034825  p :     0.068847
      px      :     0.015597
      py      :     0.018425
 44 H s       :     0.810106  s :     0.810106
      pz      :     0.029909  p :     0.079359
      px      :     0.021645
      py      :     0.027805
 45 C s       :     2.754229  s :     2.754229
      pz      :     1.001856  p :     2.999653
      px      :     1.015661
      py      :     0.982136
      dz2     :     0.103425  d :     0.432044
      dxz     :     0.064227
      dyz     :     0.073212
      dx2y2   :     0.078947
      dxy     :     0.112232
      f0      :     0.005481  f :     0.049799
      f+1     :     0.006934
      f-1     :     0.004893
      f+2     :     0.008379
      f-2     :     0.009198
      f+3     :     0.006416
      f-3     :     0.008499
 46 C s       :     2.756572  s :     2.756572
      pz      :     0.999535  p :     2.987823
      px      :     1.000966
      py      :     0.987323
      dz2     :     0.069829  d :     0.459945
      dxz     :     0.088956
      dyz     :     0.120671
      dx2y2   :     0.098017
      dxy     :     0.082472
      f0      :     0.007116  f :     0.052977
      f+1     :     0.006463
      f-1     :     0.008243
      f+2     :     0.007385
      f-2     :     0.007962
      f+3     :     0.007214
      f-3     :     0.008593
 47 C s       :     2.753897  s :     2.753897
      pz      :     0.983171  p :     2.987308
      px      :     0.999365
      py      :     1.004771
      dz2     :     0.111041  d :     0.470344
      dxz     :     0.063388
      dyz     :     0.075497
      dx2y2   :     0.100153
      dxy     :     0.120264
      f0      :     0.007108  f :     0.052396
      f+1     :     0.003893
      f-1     :     0.007325
      f+2     :     0.006346
      f-2     :     0.009529
      f+3     :     0.008456
      f-3     :     0.009739
 48 C s       :     2.761760  s :     2.761760
      pz      :     0.999490  p :     2.981323
      px      :     1.004289
      py      :     0.977543
      dz2     :     0.102832  d :     0.460494
      dxz     :     0.122219
      dyz     :     0.055356
      dx2y2   :     0.106324
      dxy     :     0.073762
      f0      :     0.008189  f :     0.053912
      f+1     :     0.007292
      f-1     :     0.008412
      f+2     :     0.005993
      f-2     :     0.009175
      f+3     :     0.009221
      f-3     :     0.005631
 49 C s       :     2.749146  s :     2.749146
      pz      :     1.019126  p :     2.999318
      px      :     0.995520
      py      :     0.984672
      dz2     :     0.091070  d :     0.445115
      dxz     :     0.059353
      dyz     :     0.118773
      dx2y2   :     0.113033
      dxy     :     0.062885
      f0      :     0.007515  f :     0.050269
      f+1     :     0.007429
      f-1     :     0.007580
      f+2     :     0.006712
      f-2     :     0.007960
      f+3     :     0.008294
      f-3     :     0.004779
 50 H s       :     0.804795  s :     0.804795
      pz      :     0.019415  p :     0.070434
      px      :     0.025994
      py      :     0.025025
 51 H s       :     0.812290  s :     0.812290
      pz      :     0.034520  p :     0.063850
      px      :     0.014576
      py      :     0.014755
 52 H s       :     0.812640  s :     0.812640
      pz      :     0.018249  p :     0.062189
      px      :     0.028914
      py      :     0.015026
 53 H s       :     0.810264  s :     0.810264
      pz      :     0.022820  p :     0.057933
      px      :     0.012541
      py      :     0.022572
 54 H s       :     0.811679  s :     0.811679
      pz      :     0.016787  p :     0.067488
      px      :     0.030476
      py      :     0.020225
 55 H s       :     0.813047  s :     0.813047
      pz      :     0.032470  p :     0.057625
      px      :     0.012763
      py      :     0.012392
 56 H s       :     0.811519  s :     0.811519
      pz      :     0.010842  p :     0.055186
      px      :     0.012749
      py      :     0.031594
 57 H s       :     0.811594  s :     0.811594
      pz      :     0.025494  p :     0.059089
      px      :     0.021024
      py      :     0.012572
 58 H s       :     0.813215  s :     0.813215
      pz      :     0.028415  p :     0.073566
      px      :     0.019420
      py      :     0.025731
 59 H s       :     0.810811  s :     0.810811
      pz      :     0.015130  p :     0.065541
      px      :     0.036326
      py      :     0.014084
 60 C s       :     2.768146  s :     2.768146
      pz      :     1.009138  p :     3.005686
      px      :     0.989114
      py      :     1.007434
      dz2     :     0.073325  d :     0.430687
      dxz     :     0.089140
      dyz     :     0.075271
      dx2y2   :     0.084613
      dxy     :     0.108339
      f0      :     0.004332  f :     0.048259
      f+1     :     0.004421
      f-1     :     0.007462
      f+2     :     0.006053
      f-2     :     0.009988
      f+3     :     0.008383
      f-3     :     0.007619
 61 C s       :     2.786664  s :     2.786664
      pz      :     0.999662  p :     2.999123
      px      :     0.992559
      py      :     1.006902
      dz2     :     0.057116  d :     0.417209
      dxz     :     0.105880
      dyz     :     0.095383
      dx2y2   :     0.091297
      dxy     :     0.067533
      f0      :     0.004640  f :     0.045313
      f+1     :     0.007829
      f-1     :     0.007019
      f+2     :     0.006646
      f-2     :     0.005564
      f+3     :     0.006948
      f-3     :     0.006667
 62 C s       :     2.779766  s :     2.779766
      pz      :     1.012292  p :     3.004671
      px      :     0.986990
      py      :     1.005389
      dz2     :     0.096655  d :     0.391735
      dxz     :     0.061275
      dyz     :     0.054272
      dx2y2   :     0.079811
      dxy     :     0.099721
      f0      :     0.005764  f :     0.042773
      f+1     :     0.004664
      f-1     :     0.003125
      f+2     :     0.007462
      f-2     :     0.007879
      f+3     :     0.006811
      f-3     :     0.007067
 63 C s       :     2.758871  s :     2.758871
      pz      :     1.011602  p :     3.009354
      px      :     0.998453
      py      :     0.999299
      dz2     :     0.085402  d :     0.431351
      dxz     :     0.061788
      dyz     :     0.106150
      dx2y2   :     0.108026
      dxy     :     0.069985
      f0      :     0.005677  f :     0.046960
      f+1     :     0.005490
      f-1     :     0.008991
      f+2     :     0.006748
      f-2     :     0.005564
      f+3     :     0.008192
      f-3     :     0.006298
 64 C s       :     2.768338  s :     2.768338
      pz      :     1.004464  p :     2.997992
      px      :     0.992589
      py      :     1.000939
      dz2     :     0.087125  d :     0.427515
      dxz     :     0.107258
      dyz     :     0.047080
      dx2y2   :     0.109175
      dxy     :     0.076877
      f0      :     0.005342  f :     0.046754
      f+1     :     0.008203
      f-1     :     0.004939
      f+2     :     0.006544
      f-2     :     0.006690
      f+3     :     0.007965
      f-3     :     0.007070
 65 H s       :     0.804549  s :     0.804549
      pz      :     0.020300  p :     0.062938
      px      :     0.022683
      py      :     0.019955
 66 H s       :     0.813907  s :     0.813907
      pz      :     0.032430  p :     0.066100
      px      :     0.018611
      py      :     0.015058
 67 H s       :     0.808655  s :     0.808655
      pz      :     0.020549  p :     0.059553
      px      :     0.012452
      py      :     0.026552
 68 H s       :     0.811576  s :     0.811576
      pz      :     0.027382  p :     0.064926
      px      :     0.024003
      py      :     0.013541
 69 H s       :     0.813858  s :     0.813858
      pz      :     0.017266  p :     0.067140
      px      :     0.023354
      py      :     0.026520
 70 H s       :     0.818612  s :     0.818612
      pz      :     0.039014  p :     0.070768
      px      :     0.015955
      py      :     0.015800
 71 H s       :     0.814547  s :     0.814547
      pz      :     0.018843  p :     0.072678
      px      :     0.036964
      py      :     0.016872
 72 H s       :     0.813486  s :     0.813486
      pz      :     0.029762  p :     0.068576
      px      :     0.016630
      py      :     0.022184
 73 H s       :     0.814392  s :     0.814392
      pz      :     0.028077  p :     0.060495
      px      :     0.019422
      py      :     0.012996
 74 H s       :     0.812144  s :     0.812144
      pz      :     0.017312  p :     0.068509
      px      :     0.015294
      py      :     0.035903
 75 C s       :     2.753327  s :     2.753327
      pz      :     0.999921  p :     2.994866
      px      :     0.988810
      py      :     1.006135
      dz2     :     0.112457  d :     0.451531
      dxz     :     0.108571
      dyz     :     0.087187
      dx2y2   :     0.072535
      dxy     :     0.070781
      f0      :     0.007451  f :     0.051263
      f+1     :     0.012295
      f-1     :     0.007977
      f+2     :     0.008245
      f-2     :     0.005338
      f+3     :     0.004357
      f-3     :     0.005599
 76 C s       :     2.757643  s :     2.757643
      pz      :     0.989132  p :     3.000090
      px      :     1.001805
      py      :     1.009154
      dz2     :     0.096483  d :     0.451082
      dxz     :     0.103135
      dyz     :     0.071337
      dx2y2   :     0.107535
      dxy     :     0.072592
      f0      :     0.005279  f :     0.050240
      f+1     :     0.012175
      f-1     :     0.004917
      f+2     :     0.006247
      f-2     :     0.008215
      f+3     :     0.005377
      f-3     :     0.008029
 77 C s       :     2.768325  s :     2.768325
      pz      :     0.987666  p :     2.996439
      px      :     0.990500
      py      :     1.018274
      dz2     :     0.112970  d :     0.426918
      dxz     :     0.094538
      dyz     :     0.065908
      dx2y2   :     0.049090
      dxy     :     0.104412
      f0      :     0.007264  f :     0.047047
      f+1     :     0.010426
      f-1     :     0.006048
      f+2     :     0.008551
      f-2     :     0.005688
      f+3     :     0.005444
      f-3     :     0.003627
 78 C s       :     2.761370  s :     2.761370
      pz      :     0.984678  p :     3.000349
      px      :     1.003071
      py      :     1.012600
      dz2     :     0.081889  d :     0.425018
      dxz     :     0.105080
      dyz     :     0.079748
      dx2y2   :     0.088252
      dxy     :     0.070049
      f0      :     0.008882  f :     0.048521
      f+1     :     0.007991
      f-1     :     0.005692
      f+2     :     0.007267
      f-2     :     0.004581
      f+3     :     0.005002
      f-3     :     0.009105
 79 C s       :     2.760829  s :     2.760829
      pz      :     1.000722  p :     2.994296
      px      :     1.002418
      py      :     0.991156
      dz2     :     0.089145  d :     0.444997
      dxz     :     0.104354
      dyz     :     0.086845
      dx2y2   :     0.071273
      dxy     :     0.093380
      f0      :     0.011046  f :     0.052081
      f+1     :     0.009808
      f-1     :     0.006741
      f+2     :     0.006316
      f-2     :     0.004844
      f+3     :     0.006312
      f-3     :     0.007013
 80 H s       :     0.802621  s :     0.802621
      pz      :     0.018854  p :     0.070223
      px      :     0.016892
      py      :     0.034477
 81 H s       :     0.809328  s :     0.809328
      pz      :     0.013827  p :     0.061393
      px      :     0.025837
      py      :     0.021729
 82 H s       :     0.818766  s :     0.818766
      pz      :     0.015695  p :     0.063575
      px      :     0.013054
      py      :     0.034826
 83 H s       :     0.809626  s :     0.809626
      pz      :     0.030148  p :     0.066500
      px      :     0.016310
      py      :     0.020041
 84 H s       :     0.818620  s :     0.818620
      pz      :     0.013656  p :     0.064635
      px      :     0.026406
      py      :     0.024573
 85 H s       :     0.813562  s :     0.813562
      pz      :     0.016500  p :     0.066086
      px      :     0.018639
      py      :     0.030947
 86 H s       :     0.811563  s :     0.811563
      pz      :     0.025451  p :     0.064981
      px      :     0.015790
      py      :     0.023740
 87 H s       :     0.807780  s :     0.807780
      pz      :     0.017654  p :     0.072071
      px      :     0.017979
      py      :     0.036438
 88 H s       :     0.812485  s :     0.812485
      pz      :     0.017065  p :     0.065121
      px      :     0.017448
      py      :     0.030608
 89 H s       :     0.807102  s :     0.807102
      pz      :     0.015272  p :     0.060801
      px      :     0.015741
      py      :     0.029787


                      *****************************
                      * 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      6.1469     6.0000    -0.1469     4.0132     3.6932     0.3200
  1 C      6.1799     6.0000    -0.1799     4.0003     3.6731     0.3272
  2 C      6.1327     6.0000    -0.1327     3.9805     3.6623     0.3182
  3 C      6.1801     6.0000    -0.1801     4.0083     3.6890     0.3193
  4 C      6.1669     6.0000    -0.1669     4.0466     3.7311     0.3155
  5 H      0.9074     1.0000     0.0926     0.9872     0.9371     0.0500
  6 H      0.9139     1.0000     0.0861     0.9850     0.9304     0.0546
  7 H      0.9386     1.0000     0.0614     0.9951     0.9379     0.0572
  8 H      0.9182     1.0000     0.0818     0.9903     0.9389     0.0515
  9 H      0.9396     1.0000     0.0604     0.9990     0.9453     0.0536
 10 H      0.9158     1.0000     0.0842     0.9864     0.9367     0.0497
 11 H      0.9150     1.0000     0.0850     0.9825     0.9296     0.0529
 12 H      0.9240     1.0000     0.0760     0.9871     0.9337     0.0534
 13 H      0.9070     1.0000     0.0930     0.9832     0.9299     0.0533
 14 H      0.9143     1.0000     0.0857     0.9922     0.9437     0.0485
 15 C      6.1410     6.0000    -0.1410     4.0114     3.6810     0.3304
 16 C      6.2253     6.0000    -0.2253     4.0518     3.7064     0.3453
 17 C      6.1641     6.0000    -0.1641     3.9976     3.6609     0.3367
 18 C      6.1909     6.0000    -0.1909     3.9994     3.6767     0.3227
 19 C      6.1809     6.0000    -0.1809     3.9966     3.6753     0.3213
 20 H      0.9225     1.0000     0.0775     0.9879     0.9359     0.0520
 21 H      0.9353     1.0000     0.0647     0.9978     0.9405     0.0573
 22 H      0.8932     1.0000     0.1068     0.9794     0.9279     0.0515
 23 H      0.9109     1.0000     0.0891     0.9830     0.9298     0.0532
 24 H      0.8886     1.0000     0.1114     0.9784     0.9288     0.0496
 25 H      0.9174     1.0000     0.0826     0.9862     0.9293     0.0569
 26 H      0.9188     1.0000     0.0812     0.9882     0.9346     0.0536
 27 H      0.8964     1.0000     0.1036     0.9771     0.9261     0.0510
 28 H      0.9023     1.0000     0.0977     0.9801     0.9312     0.0489
 29 H      0.9139     1.0000     0.0861     0.9912     0.9379     0.0533
 30 C      6.1631     6.0000    -0.1631     4.0361     3.7147     0.3214
 31 C      6.1214     6.0000    -0.1214     3.9674     3.6462     0.3212
 32 C      6.2012     6.0000    -0.2012     4.0123     3.6948     0.3175
 33 C      6.1969     6.0000    -0.1969     3.9980     3.6711     0.3269
 34 C      6.1166     6.0000    -0.1166     4.0160     3.7125     0.3035
 35 H      0.9079     1.0000     0.0921     0.9854     0.9347     0.0507
 36 H      0.9478     1.0000     0.0522     1.0109     0.9559     0.0550
 37 H      0.9332     1.0000     0.0668     0.9884     0.9327     0.0556
 38 H      0.9248     1.0000     0.0752     0.9898     0.9360     0.0538
 39 H      0.8993     1.0000     0.1007     0.9885     0.9385     0.0501
 40 H      0.9178     1.0000     0.0822     0.9820     0.9283     0.0537
 41 H      0.9163     1.0000     0.0837     0.9858     0.9348     0.0511
 42 H      0.9212     1.0000     0.0788     0.9822     0.9276     0.0546
 43 H      0.9151     1.0000     0.0849     0.9872     0.9370     0.0503
 44 H      0.9178     1.0000     0.0822     0.9973     0.9512     0.0462
 45 C      6.1749     6.0000    -0.1749     4.0318     3.7203     0.3114
 46 C      6.1687     6.0000    -0.1687     3.9969     3.6825     0.3144
 47 C      6.1879     6.0000    -0.1879     4.0076     3.6912     0.3164
 48 C      6.1566     6.0000    -0.1566     4.0037     3.6878     0.3159
 49 C      6.1047     6.0000    -0.1047     3.9802     3.6709     0.3093
 50 H      0.9173     1.0000     0.0827     0.9871     0.9369     0.0502
 51 H      0.9055     1.0000     0.0945     0.9865     0.9358     0.0507
 52 H      0.9107     1.0000     0.0893     0.9850     0.9332     0.0518
 53 H      0.9229     1.0000     0.0771     0.9817     0.9274     0.0543
 54 H      0.9156     1.0000     0.0844     0.9844     0.9332     0.0511
 55 H      0.9219     1.0000     0.0781     0.9819     0.9271     0.0548
 56 H      0.9100     1.0000     0.0900     0.9841     0.9303     0.0538
 57 H      0.9256     1.0000     0.0744     0.9851     0.9318     0.0533
 58 H      0.9601     1.0000     0.0399     1.0138     0.9591     0.0547
 59 H      0.9174     1.0000     0.0826     0.9877     0.9372     0.0505
 60 C      6.1786     6.0000    -0.1786     4.0105     3.6940     0.3165
 61 C      6.1686     6.0000    -0.1686     3.9689     3.6390     0.3298
 62 C      6.1580     6.0000    -0.1580     4.0175     3.6975     0.3200
 63 C      6.1820     6.0000    -0.1820     4.0073     3.6922     0.3151
 64 C      6.1488     6.0000    -0.1488     4.0066     3.6906     0.3160
 65 H      0.9244     1.0000     0.0756     0.9843     0.9305     0.0538
 66 H      0.8945     1.0000     0.1055     0.9832     0.9331     0.0501
 67 H      0.9304     1.0000     0.0696     0.9930     0.9381     0.0549
 68 H      0.9221     1.0000     0.0779     0.9810     0.9283     0.0527
 69 H      0.9169     1.0000     0.0831     0.9869     0.9356     0.0512
 70 H      0.9076     1.0000     0.0924     0.9889     0.9402     0.0487
 71 H      0.9142     1.0000     0.0858     0.9858     0.9362     0.0497
 72 H      0.9224     1.0000     0.0776     0.9840     0.9322     0.0519
 73 H      0.9155     1.0000     0.0845     0.9848     0.9317     0.0531
 74 H      0.9174     1.0000     0.0826     0.9874     0.9372     0.0503
 75 C      6.1161     6.0000    -0.1161     4.0113     3.6975     0.3138
 76 C      6.1603     6.0000    -0.1603     3.9783     3.6606     0.3177
 77 C      6.2144     6.0000    -0.2144     4.0301     3.7056     0.3245
 78 C      6.1454     6.0000    -0.1454     4.0179     3.7051     0.3128
 79 C      6.1394     6.0000    -0.1394     4.0242     3.7068     0.3174
 80 H      0.9175     1.0000     0.0825     0.9854     0.9356     0.0498
 81 H      0.9246     1.0000     0.0754     0.9925     0.9393     0.0531
 82 H      0.9383     1.0000     0.0617     0.9981     0.9427     0.0554
 83 H      0.9189     1.0000     0.0811     0.9885     0.9366     0.0519
 84 H      0.9052     1.0000     0.0948     0.9830     0.9312     0.0518
 85 H      0.9157     1.0000     0.0843     0.9843     0.9337     0.0506
 86 H      0.9120     1.0000     0.0880     0.9849     0.9337     0.0512
 87 H      0.9241     1.0000     0.0759     0.9916     0.9419     0.0498
 88 H      0.9428     1.0000     0.0572     0.9907     0.9363     0.0544
 89 H      0.9219     1.0000     0.0781     0.9866     0.9340     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9029 B(  0-C ,  4-C ) :   0.9281 B(  0-C ,  5-H ) :   0.9541 
B(  0-C ,  6-H ) :   0.9435 B(  1-C ,  2-C ) :   0.9072 B(  1-C ,  7-H ) :   0.9482 
B(  1-C ,  8-H ) :   0.9573 B(  2-C ,  3-C ) :   0.9056 B(  2-C ,  9-H ) :   0.9451 
B(  2-C , 10-H ) :   0.9502 B(  3-C ,  4-C ) :   0.9119 B(  3-C , 11-H ) :   0.9554 
B(  3-C , 12-H ) :   0.9537 B(  4-C , 13-H ) :   0.9433 B(  4-C , 14-H ) :   0.9613 
B( 15-C , 16-C ) :   0.9093 B( 15-C , 19-C ) :   0.9073 B( 15-C , 20-H ) :   0.9529 
B( 15-C , 21-H ) :   0.9486 B( 16-C , 17-C ) :   0.9125 B( 16-C , 22-H ) :   0.9560 
B( 16-C , 23-H ) :   0.9357 B( 17-C , 18-C ) :   0.9066 B( 17-C , 24-H ) :   0.9494 
B( 17-C , 25-H ) :   0.9517 B( 18-C , 19-C ) :   0.9118 B( 18-C , 26-H ) :   0.9528 
B( 18-C , 27-H ) :   0.9545 B( 19-C , 28-H ) :   0.9525 B( 19-C , 29-H ) :   0.9588 
B( 30-C , 31-C ) :   0.9064 B( 30-C , 34-C ) :   0.9225 B( 30-C , 35-H ) :   0.9507 
B( 30-C , 36-H ) :   0.9552 B( 31-C , 32-C ) :   0.9092 B( 31-C , 37-H ) :   0.9449 
B( 31-C , 38-H ) :   0.9474 B( 32-C , 33-C ) :   0.9033 B( 32-C , 39-H ) :   0.9496 
B( 32-C , 40-H ) :   0.9557 B( 33-C , 34-C ) :   0.9053 B( 33-C , 41-H ) :   0.9510 
B( 33-C , 42-H ) :   0.9548 B( 34-C , 43-H ) :   0.9475 B( 34-C , 44-H ) :   0.9642 
B( 45-C , 46-C ) :   0.9138 B( 45-C , 49-C ) :   0.9056 B( 45-C , 50-H ) :   0.9605 
B( 45-C , 51-H ) :   0.9457 B( 46-C , 47-C ) :   0.9074 B( 46-C , 52-H ) :   0.9469 
B( 46-C , 53-H ) :   0.9557 B( 47-C , 48-C ) :   0.9168 B( 47-C , 54-H ) :   0.9514 
B( 47-C , 55-H ) :   0.9541 B( 48-C , 49-C ) :   0.9057 B( 48-C , 56-H ) :   0.9432 
B( 48-C , 57-H ) :   0.9524 B( 49-C , 58-H ) :   0.9593 B( 49-C , 59-H ) :   0.9528 
B( 60-C , 61-C ) :   0.8947 B( 60-C , 64-C ) :   0.9149 B( 60-C , 65-H ) :   0.9618 
B( 60-C , 66-H ) :   0.9465 B( 61-C , 62-C ) :   0.9005 B( 61-C , 67-H ) :   0.9477 
B( 61-C , 68-H ) :   0.9538 B( 62-C , 63-C ) :   0.9108 B( 62-C , 69-H ) :   0.9521 
B( 62-C , 70-H ) :   0.9549 B( 63-C , 64-C ) :   0.9107 B( 63-C , 71-H ) :   0.9569 
B( 63-C , 72-H ) :   0.9593 B( 64-C , 73-H ) :   0.9452 B( 64-C , 74-H ) :   0.9552 
B( 75-C , 76-C ) :   0.8999 B( 75-C , 79-C ) :   0.9161 B( 75-C , 80-H ) :   0.9542 
B( 75-C , 81-H ) :   0.9451 B( 76-C , 77-C ) :   0.9032 B( 76-C , 82-H ) :   0.9504 
B( 76-C , 83-H ) :   0.9583 B( 77-C , 78-C ) :   0.9106 B( 77-C , 84-H ) :   0.9466 
B( 77-C , 85-H ) :   0.9605 B( 78-C , 79-C ) :   0.9196 B( 78-C , 86-H ) :   0.9437 
B( 78-C , 87-H ) :   0.9628 B( 79-C , 88-H ) :   0.9460 B( 79-C , 89-H ) :   0.9486 



                *******************************************
                * 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 :   -0.195876
   1 C :   -0.231858
   2 C :   -0.202091
   3 C :   -0.224869
   4 C :   -0.216497
   5 H :    0.114073
   6 H :    0.108620
   7 H :    0.091955
   8 H :    0.110334
   9 H :    0.098129
  10 H :    0.107838
  11 H :    0.109288
  12 H :    0.104444
  13 H :    0.115542
  14 H :    0.110335
  15 C :   -0.192702
  16 C :   -0.268841
  17 C :   -0.216458
  18 C :   -0.237334
  19 C :   -0.243523
  20 H :    0.100767
  21 H :    0.088984
  22 H :    0.130719
  23 H :    0.111600
  24 H :    0.132540
  25 H :    0.107776
  26 H :    0.108968
  27 H :    0.126929
  28 H :    0.123918
  29 H :    0.118281
  30 C :   -0.219784
  31 C :   -0.175362
  32 C :   -0.241002
  33 C :   -0.242025
  34 C :   -0.176496
  35 H :    0.114917
  36 H :    0.090874
  37 H :    0.090518
  38 H :    0.099383
  39 H :    0.125072
  40 H :    0.105862
  41 H :    0.108556
  42 H :    0.103478
  43 H :    0.109020
  44 H :    0.108602
  45 C :   -0.220355
  46 C :   -0.217489
  47 C :   -0.236643
  48 C :   -0.201582
  49 C :   -0.173070
  50 H :    0.108564
  51 H :    0.116683
  52 H :    0.113618
  53 H :    0.102787
  54 H :    0.108940
  55 H :    0.105884
  56 H :    0.113462
  57 H :    0.099185
  58 H :    0.073582
  59 H :    0.107400
  60 C :   -0.224233
  61 C :   -0.226927
  62 C :   -0.210174
  63 C :   -0.238266
  64 C :   -0.202079
  65 H :    0.102965
  66 H :    0.127478
  67 H :    0.102681
  68 H :    0.105535
  69 H :    0.108130
  70 H :    0.116389
  71 H :    0.114239
  72 H :    0.106203
  73 H :    0.109214
  74 H :    0.108839
  75 C :   -0.176444
  76 C :   -0.211822
  77 C :   -0.255985
  78 C :   -0.197424
  79 C :   -0.188741
  80 H :    0.104854
  81 H :    0.106106
  82 H :    0.093529
  83 H :    0.107642
  84 H :    0.117200
  85 H :    0.108129
  86 H :    0.110647
  87 H :    0.102312
  88 H :    0.083518
  89 H :    0.102917
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255463
   1 C :   -0.271534
   2 C :   -0.272029
   3 C :   -0.280917
   4 C :   -0.255788
   5 H :    0.129462
   6 H :    0.143815
   7 H :    0.139780
   8 H :    0.124148
   9 H :    0.142954
  10 H :    0.125297
  11 H :    0.136640
  12 H :    0.137001
  13 H :    0.142246
  14 H :    0.121587
  15 C :   -0.255056
  16 C :   -0.241890
  17 C :   -0.248815
  18 C :   -0.287990
  19 C :   -0.294781
  20 H :    0.128358
  21 H :    0.134472
  22 H :    0.126037
  23 H :    0.131693
  24 H :    0.118561
  25 H :    0.138020
  26 H :    0.138801
  27 H :    0.134085
  28 H :    0.123484
  29 H :    0.146903
  30 C :   -0.255462
  31 C :   -0.265807
  32 C :   -0.282557
  33 C :   -0.251331
  34 C :   -0.256779
  35 H :    0.131677
  36 H :    0.137764
  37 H :    0.127266
  38 H :    0.138170
  39 H :    0.128351
  40 H :    0.141230
  41 H :    0.120931
  42 H :    0.138376
  43 H :    0.132703
  44 H :    0.118223
  45 C :   -0.255118
  46 C :   -0.277831
  47 C :   -0.284566
  48 C :   -0.277715
  49 C :   -0.263336
  50 H :    0.133643
  51 H :    0.133778
  52 H :    0.135345
  53 H :    0.142710
  54 H :    0.129958
  55 H :    0.141081
  56 H :    0.144876
  57 H :    0.139469
  58 H :    0.120876
  59 H :    0.133543
  60 C :   -0.272460
  61 C :   -0.268163
  62 C :   -0.237667
  63 C :   -0.265649
  64 C :   -0.260262
  65 H :    0.143174
  66 H :    0.129187
  67 H :    0.142348
  68 H :    0.133351
  69 H :    0.128782
  70 H :    0.119035
  71 H :    0.121823
  72 H :    0.127919
  73 H :    0.135947
  74 H :    0.128498
  75 C :   -0.270779
  76 C :   -0.279096
  77 C :   -0.258307
  78 C :   -0.254098
  79 C :   -0.271681
  80 H :    0.135928
  81 H :    0.139714
  82 H :    0.127234
  83 H :    0.134053
  84 H :    0.126477
  85 H :    0.129975
  86 H :    0.133510
  87 H :    0.128815
  88 H :    0.130903
  89 H :    0.142937

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.785358  s :     2.785358
      pz      :     1.007167  p :     3.022074
      px      :     1.007406
      py      :     1.007501
      dz2     :     0.076113  d :     0.402448
      dxz     :     0.090228
      dyz     :     0.075000
      dx2y2   :     0.064056
      dxy     :     0.097050
      f0      :     0.005668  f :     0.045583
      f+1     :     0.007682
      f-1     :     0.005868
      f+2     :     0.005552
      f-2     :     0.006620
      f+3     :     0.008570
      f-3     :     0.005622
  1 C s       :     2.782611  s :     2.782611
      pz      :     1.020784  p :     3.018027
      px      :     0.998936
      py      :     0.998307
      dz2     :     0.098519  d :     0.424697
      dxz     :     0.072236
      dyz     :     0.046429
      dx2y2   :     0.117806
      dxy     :     0.089707
      f0      :     0.006672  f :     0.046199
      f+1     :     0.005000
      f-1     :     0.003091
      f+2     :     0.007054
      f-2     :     0.007984
      f+3     :     0.008213
      f-3     :     0.008184
  2 C s       :     2.769912  s :     2.769912
      pz      :     1.018780  p :     3.030092
      px      :     1.001332
      py      :     1.009980
      dz2     :     0.080717  d :     0.422998
      dxz     :     0.082419
      dyz     :     0.099147
      dx2y2   :     0.063134
      dxy     :     0.097581
      f0      :     0.007922  f :     0.049027
      f+1     :     0.007061
      f-1     :     0.006052
      f+2     :     0.007698
      f-2     :     0.006810
      f+3     :     0.006126
      f-3     :     0.007358
  3 C s       :     2.767728  s :     2.767728
      pz      :     1.012081  p :     3.015568
      px      :     0.997269
      py      :     1.006219
      dz2     :     0.093422  d :     0.447292
      dxz     :     0.104522
      dyz     :     0.060518
      dx2y2   :     0.098048
      dxy     :     0.090782
      f0      :     0.005749  f :     0.050328
      f+1     :     0.007612
      f-1     :     0.006855
      f+2     :     0.008821
      f-2     :     0.006564
      f+3     :     0.006152
      f-3     :     0.008576
  4 C s       :     2.772856  s :     2.772856
      pz      :     1.001060  p :     3.027473
      px      :     1.006949
      py      :     1.019463
      dz2     :     0.087172  d :     0.408853
      dxz     :     0.092757
      dyz     :     0.054528
      dx2y2   :     0.090289
      dxy     :     0.084106
      f0      :     0.005982  f :     0.046606
      f+1     :     0.006975
      f-1     :     0.005629
      f+2     :     0.007786
      f-2     :     0.004853
      f+3     :     0.007250
      f-3     :     0.008131
  5 H s       :     0.801384  s :     0.801384
      pz      :     0.032147  p :     0.069155
      px      :     0.019470
      py      :     0.017539
  6 H s       :     0.798298  s :     0.798298
      pz      :     0.014508  p :     0.057887
      px      :     0.018141
      py      :     0.025239
  7 H s       :     0.803027  s :     0.803027
      pz      :     0.014208  p :     0.057194
      px      :     0.011398
      py      :     0.031588
  8 H s       :     0.805485  s :     0.805485
      pz      :     0.037904  p :     0.070367
      px      :     0.015945
      py      :     0.016518
  9 H s       :     0.793634  s :     0.793634
      pz      :     0.016549  p :     0.063412
      px      :     0.025658
      py      :     0.021205
 10 H s       :     0.803670  s :     0.803670
      pz      :     0.027373  p :     0.071033
      px      :     0.017850
      py      :     0.025810
 11 H s       :     0.799368  s :     0.799368
      pz      :     0.029186  p :     0.063992
      px      :     0.016478
      py      :     0.018328
 12 H s       :     0.800023  s :     0.800023
      pz      :     0.014112  p :     0.062976
      px      :     0.015703
      py      :     0.033161
 13 H s       :     0.798191  s :     0.798191
      pz      :     0.030700  p :     0.059563
      px      :     0.015704
      py      :     0.013160
 14 H s       :     0.803304  s :     0.803304
      pz      :     0.018989  p :     0.075109
      px      :     0.019853
      py      :     0.036267
 15 C s       :     2.792848  s :     2.792848
      pz      :     1.027585  p :     3.026909
      px      :     1.009354
      py      :     0.989971
      dz2     :     0.046298  d :     0.392631
      dxz     :     0.091566
      dyz     :     0.067042
      dx2y2   :     0.094954
      dxy     :     0.092772
      f0      :     0.003846  f :     0.042667
      f+1     :     0.005955
      f-1     :     0.005245
      f+2     :     0.005053
      f-2     :     0.004802
      f+3     :     0.010224
      f-3     :     0.007542
 16 C s       :     2.820852  s :     2.820852
      pz      :     1.046060  p :     3.036243
      px      :     0.994796
      py      :     0.995387
      dz2     :     0.045617  d :     0.348055
      dxz     :     0.066908
      dyz     :     0.073223
      dx2y2   :     0.088430
      dxy     :     0.073876
      f0      :     0.003101  f :     0.036740
      f+1     :     0.004004
      f-1     :     0.004454
      f+2     :     0.005471
      f-2     :     0.004362
      f+3     :     0.008401
      f-3     :     0.006947
 17 C s       :     2.804067  s :     2.804067
      pz      :     1.046970  p :     3.022225
      px      :     0.972464
      py      :     1.002790
      dz2     :     0.041214  d :     0.382696
      dxz     :     0.062269
      dyz     :     0.090311
      dx2y2   :     0.093179
      dxy     :     0.095723
      f0      :     0.003925  f :     0.039828
      f+1     :     0.004086
      f-1     :     0.004510
      f+2     :     0.003924
      f-2     :     0.006479
      f+3     :     0.006835
      f-3     :     0.010069
 18 C s       :     2.770278  s :     2.770278
      pz      :     1.025823  p :     3.028300
      px      :     0.995791
      py      :     1.006687
      dz2     :     0.076258  d :     0.440104
      dxz     :     0.077298
      dyz     :     0.079193
      dx2y2   :     0.114646
      dxy     :     0.092708
      f0      :     0.004698  f :     0.049308
      f+1     :     0.004331
      f-1     :     0.006999
      f+2     :     0.007073
      f-2     :     0.006406
      f+3     :     0.009611
      f-3     :     0.010190
 19 C s       :     2.758023  s :     2.758023
      pz      :     1.029550  p :     3.036750
      px      :     1.007478
      py      :     0.999723
      dz2     :     0.092581  d :     0.449104
      dxz     :     0.079959
      dyz     :     0.059560
      dx2y2   :     0.128045
      dxy     :     0.088959
      f0      :     0.005870  f :     0.050904
      f+1     :     0.006319
      f-1     :     0.003533
      f+2     :     0.009265
      f-2     :     0.006890
      f+3     :     0.008806
      f-3     :     0.010222
 20 H s       :     0.802872  s :     0.802872
      pz      :     0.027184  p :     0.068769
      px      :     0.018754
      py      :     0.022831
 21 H s       :     0.801907  s :     0.801907
      pz      :     0.029832  p :     0.063620
      px      :     0.020057
      py      :     0.013732
 22 H s       :     0.803498  s :     0.803498
      pz      :     0.026826  p :     0.070465
      px      :     0.018525
      py      :     0.025114
 23 H s       :     0.807276  s :     0.807276
      pz      :     0.030789  p :     0.061030
      px      :     0.017334
      py      :     0.012908
 24 H s       :     0.807929  s :     0.807929
      pz      :     0.029206  p :     0.073510
      px      :     0.020081
      py      :     0.024223
 25 H s       :     0.803422  s :     0.803422
      pz      :     0.027701  p :     0.058558
      px      :     0.013888
      py      :     0.016968
 26 H s       :     0.798760  s :     0.798760
      pz      :     0.019541  p :     0.062439
      px      :     0.028804
      py      :     0.014095
 27 H s       :     0.800957  s :     0.800957
      pz      :     0.032998  p :     0.064958
      px      :     0.016025
      py      :     0.015935
 28 H s       :     0.802570  s :     0.802570
      pz      :     0.037626  p :     0.073946
      px      :     0.017503
      py      :     0.018818
 29 H s       :     0.792157  s :     0.792157
      pz      :     0.017973  p :     0.060940
      px      :     0.013329
      py      :     0.029638
 30 C s       :     2.771697  s :     2.771697
      pz      :     1.022615  p :     3.015438
      px      :     1.009702
      py      :     0.983122
      dz2     :     0.060212  d :     0.420206
      dxz     :     0.099079
      dyz     :     0.060034
      dx2y2   :     0.108955
      dxy     :     0.091926
      f0      :     0.005094  f :     0.048121
      f+1     :     0.006049
      f-1     :     0.003646
      f+2     :     0.007824
      f-2     :     0.004549
      f+3     :     0.011744
      f-3     :     0.009215
 31 C s       :     2.776071  s :     2.776071
      pz      :     1.016644  p :     3.008774
      px      :     1.011678
      py      :     0.980452
      dz2     :     0.061653  d :     0.433186
      dxz     :     0.094394
      dyz     :     0.067255
      dx2y2   :     0.108078
      dxy     :     0.101806
      f0      :     0.005206  f :     0.047776
      f+1     :     0.006199
      f-1     :     0.004273
      f+2     :     0.006803
      f-2     :     0.004792
      f+3     :     0.011366
      f-3     :     0.009136
 32 C s       :     2.762114  s :     2.762114
      pz      :     1.019711  p :     3.031495
      px      :     1.017949
      py      :     0.993835
      dz2     :     0.090764  d :     0.438310
      dxz     :     0.075424
      dyz     :     0.055712
      dx2y2   :     0.107209
      dxy     :     0.109202
      f0      :     0.006932  f :     0.050638
      f+1     :     0.005134
      f-1     :     0.003037
      f+2     :     0.006853
      f-2     :     0.006861
      f+3     :     0.010422
      f-3     :     0.011399
 33 C s       :     2.776043  s :     2.776043
      pz      :     1.027868  p :     3.005481
      px      :     0.992515
      py      :     0.985099
      dz2     :     0.049878  d :     0.422793
      dxz     :     0.099769
      dyz     :     0.070043
      dx2y2   :     0.105495
      dxy     :     0.097608
      f0      :     0.003828  f :     0.047014
      f+1     :     0.005680
      f-1     :     0.006385
      f+2     :     0.005754
      f-2     :     0.006327
      f+3     :     0.007376
      f-3     :     0.011663
 34 C s       :     2.744990  s :     2.744990
      pz      :     1.026536  p :     3.035452
      px      :     1.010515
      py      :     0.998402
      dz2     :     0.062411  d :     0.425377
      dxz     :     0.071544
      dyz     :     0.084938
      dx2y2   :     0.093168
      dxy     :     0.113317
      f0      :     0.005982  f :     0.050959
      f+1     :     0.005262
      f-1     :     0.004788
      f+2     :     0.005721
      f-2     :     0.007650
      f+3     :     0.011262
      f-3     :     0.010295
 35 H s       :     0.801583  s :     0.801583
      pz      :     0.033298  p :     0.066740
      px      :     0.017266
      py      :     0.016175
 36 H s       :     0.796285  s :     0.796285
      pz      :     0.025002  p :     0.065950
      px      :     0.024593
      py      :     0.016356
 37 H s       :     0.806837  s :     0.806837
      pz      :     0.032790  p :     0.065897
      px      :     0.016287
      py      :     0.016820
 38 H s       :     0.798998  s :     0.798998
      pz      :     0.024843  p :     0.062832
      px      :     0.021948
      py      :     0.016041
 39 H s       :     0.802852  s :     0.802852
      pz      :     0.019509  p :     0.068797
      px      :     0.016608
      py      :     0.032680
 40 H s       :     0.797116  s :     0.797116
      pz      :     0.033662  p :     0.061654
      px      :     0.014181
      py      :     0.013810
 41 H s       :     0.808706  s :     0.808706
      pz      :     0.031102  p :     0.070363
      px      :     0.022946
      py      :     0.016315
 42 H s       :     0.801221  s :     0.801221
      pz      :     0.024297  p :     0.060402
      px      :     0.022139
      py      :     0.013965
 43 H s       :     0.797080  s :     0.797080
      pz      :     0.034921  p :     0.070217
      px      :     0.016277
      py      :     0.019019
 44 H s       :     0.800814  s :     0.800814
      pz      :     0.030240  p :     0.080963
      px      :     0.022351
      py      :     0.028373
 45 C s       :     2.759648  s :     2.759648
      pz      :     1.012500  p :     3.023238
      px      :     1.023806
      py      :     0.986932
      dz2     :     0.099991  d :     0.422614
      dxz     :     0.061578
      dyz     :     0.073279
      dx2y2   :     0.077473
      dxy     :     0.110294
      f0      :     0.005362  f :     0.049619
      f+1     :     0.006980
      f-1     :     0.004815
      f+2     :     0.008382
      f-2     :     0.009184
      f+3     :     0.006404
      f-3     :     0.008494
 46 C s       :     2.761819  s :     2.761819
      pz      :     1.007865  p :     3.012857
      px      :     1.009096
      py      :     0.995896
      dz2     :     0.071203  d :     0.450381
      dxz     :     0.085138
      dyz     :     0.116260
      dx2y2   :     0.095239
      dxy     :     0.082541
      f0      :     0.007049  f :     0.052774
      f+1     :     0.006512
      f-1     :     0.008303
      f+2     :     0.007114
      f-2     :     0.007984
      f+3     :     0.007203
      f-3     :     0.008609
 47 C s       :     2.759265  s :     2.759265
      pz      :     0.996407  p :     3.011725
      px      :     1.007265
      py      :     1.008053
      dz2     :     0.106254  d :     0.461471
      dxz     :     0.063631
      dyz     :     0.074172
      dx2y2   :     0.100005
      dxy     :     0.117410
      f0      :     0.006903  f :     0.052105
      f+1     :     0.003847
      f-1     :     0.007321
      f+2     :     0.006303
      f-2     :     0.009577
      f+3     :     0.008625
      f-3     :     0.009530
 48 C s       :     2.767312  s :     2.767312
      pz      :     1.006928  p :     3.005628
      px      :     1.010850
      py      :     0.987850
      dz2     :     0.100416  d :     0.451035
      dxz     :     0.119509
      dyz     :     0.055464
      dx2y2   :     0.104289
      dxy     :     0.071356
      f0      :     0.008254  f :     0.053741
      f+1     :     0.007101
      f-1     :     0.008384
      f+2     :     0.005966
      f-2     :     0.009287
      f+3     :     0.009200
      f-3     :     0.005550
 49 C s       :     2.754805  s :     2.754805
      pz      :     1.026126  p :     3.022565
      px      :     1.007032
      py      :     0.989406
      dz2     :     0.089160  d :     0.435965
      dxz     :     0.058506
      dyz     :     0.116503
      dx2y2   :     0.108581
      dxy     :     0.063215
      f0      :     0.007602  f :     0.050001
      f+1     :     0.007327
      f-1     :     0.007473
      f+2     :     0.006680
      f-2     :     0.007973
      f+3     :     0.008132
      f-3     :     0.004814
 50 H s       :     0.794522  s :     0.794522
      pz      :     0.019987  p :     0.071835
      px      :     0.026458
      py      :     0.025390
 51 H s       :     0.801094  s :     0.801094
      pz      :     0.034618  p :     0.065128
      px      :     0.015198
      py      :     0.015312
 52 H s       :     0.801200  s :     0.801200
      pz      :     0.018719  p :     0.063455
      px      :     0.029121
      py      :     0.015615
 53 H s       :     0.798070  s :     0.798070
      pz      :     0.023083  p :     0.059220
      px      :     0.013161
      py      :     0.022977
 54 H s       :     0.801164  s :     0.801164
      pz      :     0.017444  p :     0.068877
      px      :     0.030703
      py      :     0.020731
 55 H s       :     0.799811  s :     0.799811
      pz      :     0.032645  p :     0.059108
      px      :     0.013401
      py      :     0.013062
 56 H s       :     0.798773  s :     0.798773
      pz      :     0.011425  p :     0.056351
      px      :     0.013266
      py      :     0.031660
 57 H s       :     0.800190  s :     0.800190
      pz      :     0.025770  p :     0.060341
      px      :     0.021416
      py      :     0.013155
 58 H s       :     0.804029  s :     0.804029
      pz      :     0.028891  p :     0.075095
      px      :     0.020119
      py      :     0.026086
 59 H s       :     0.799405  s :     0.799405
      pz      :     0.015811  p :     0.067052
      px      :     0.036467
      py      :     0.014775
 60 C s       :     2.773784  s :     2.773784
      pz      :     1.020297  p :     3.030066
      px      :     0.996680
      py      :     1.013089
      dz2     :     0.071266  d :     0.420588
      dxz     :     0.086967
      dyz     :     0.072519
      dx2y2   :     0.084074
      dxy     :     0.105762
      f0      :     0.004275  f :     0.048021
      f+1     :     0.004305
      f-1     :     0.007488
      f+2     :     0.005983
      f-2     :     0.009958
      f+3     :     0.008523
      f-3     :     0.007487
 61 C s       :     2.793013  s :     2.793013
      pz      :     1.008068  p :     3.023135
      px      :     0.999887
      py      :     1.015180
      dz2     :     0.058243  d :     0.406989
      dxz     :     0.101293
      dyz     :     0.090775
      dx2y2   :     0.088120
      dxy     :     0.068557
      f0      :     0.004611  f :     0.045026
      f+1     :     0.007733
      f-1     :     0.007067
      f+2     :     0.006320
      f-2     :     0.005639
      f+3     :     0.006940
      f-3     :     0.006717
 62 C s       :     2.785579  s :     2.785579
      pz      :     1.022655  p :     3.027978
      px      :     0.992529
      py      :     1.012794
      dz2     :     0.092717  d :     0.381581
      dxz     :     0.059198
      dyz     :     0.053691
      dx2y2   :     0.078850
      dxy     :     0.097124
      f0      :     0.005507  f :     0.042529
      f+1     :     0.004700
      f-1     :     0.003139
      f+2     :     0.007450
      f-2     :     0.007856
      f+3     :     0.006680
      f-3     :     0.007197
 63 C s       :     2.764041  s :     2.764041
      pz      :     1.020980  p :     3.033279
      px      :     1.006895
      py      :     1.005405
      dz2     :     0.084480  d :     0.421660
      dxz     :     0.059810
      dyz     :     0.102697
      dx2y2   :     0.105245
      dxy     :     0.069428
      f0      :     0.005667  f :     0.046669
      f+1     :     0.005507
      f-1     :     0.008844
      f+2     :     0.006691
      f-2     :     0.005528
      f+3     :     0.008099
      f-3     :     0.006333
 64 C s       :     2.773895  s :     2.773895
      pz      :     1.015299  p :     3.022186
      px      :     0.996791
      py      :     1.010095
      dz2     :     0.085218  d :     0.417666
      dxz     :     0.103897
      dyz     :     0.046147
      dx2y2   :     0.106943
      dxy     :     0.075461
      f0      :     0.005380  f :     0.046515
      f+1     :     0.008005
      f-1     :     0.004952
      f+2     :     0.006506
      f-2     :     0.006721
      f+3     :     0.008011
      f-3     :     0.006940
 65 H s       :     0.792536  s :     0.792536
      pz      :     0.020703  p :     0.064290
      px      :     0.023083
      py      :     0.020504
 66 H s       :     0.803521  s :     0.803521
      pz      :     0.032564  p :     0.067291
      px      :     0.019062
      py      :     0.015666
 67 H s       :     0.797028  s :     0.797028
      pz      :     0.020750  p :     0.060624
      px      :     0.013077
      py      :     0.026797
 68 H s       :     0.800509  s :     0.800509
      pz      :     0.027504  p :     0.066140
      px      :     0.024351
      py      :     0.014284
 69 H s       :     0.802859  s :     0.802859
      pz      :     0.017787  p :     0.068360
      px      :     0.023722
      py      :     0.026852
 70 H s       :     0.808963  s :     0.808963
      pz      :     0.038897  p :     0.072001
      px      :     0.016609
      py      :     0.016496
 71 H s       :     0.804090  s :     0.804090
      pz      :     0.019488  p :     0.074087
      px      :     0.037010
      py      :     0.017589
 72 H s       :     0.802074  s :     0.802074
      pz      :     0.030089  p :     0.070007
      px      :     0.017205
      py      :     0.022713
 73 H s       :     0.802328  s :     0.802328
      pz      :     0.028359  p :     0.061725
      px      :     0.019802
      py      :     0.013565
 74 H s       :     0.801672  s :     0.801672
      pz      :     0.017912  p :     0.069830
      px      :     0.015992
      py      :     0.035927
 75 C s       :     2.759289  s :     2.759289
      pz      :     1.001086  p :     3.018146
      px      :     0.998009
      py      :     1.019051
      dz2     :     0.109530  d :     0.442355
      dxz     :     0.107713
      dyz     :     0.087322
      dx2y2   :     0.069827
      dxy     :     0.067963
      f0      :     0.007293  f :     0.050989
      f+1     :     0.012393
      f-1     :     0.008027
      f+2     :     0.008155
      f-2     :     0.005331
      f+3     :     0.004330
      f-3     :     0.005460
 76 C s       :     2.763378  s :     2.763378
      pz      :     0.997292  p :     3.024212
      px      :     1.003023
      py      :     1.023897
      dz2     :     0.094855  d :     0.441545
      dxz     :     0.100463
      dyz     :     0.068669
      dx2y2   :     0.103877
      dxy     :     0.073680
      f0      :     0.005195  f :     0.049962
      f+1     :     0.012254
      f-1     :     0.004746
      f+2     :     0.006114
      f-2     :     0.008358
      f+3     :     0.005390
      f-3     :     0.007905
 77 C s       :     2.774146  s :     2.774146
      pz      :     0.990457  p :     3.019924
      px      :     0.996484
      py      :     1.032983
      dz2     :     0.110303  d :     0.417437
      dxz     :     0.092662
      dyz     :     0.066247
      dx2y2   :     0.048028
      dxy     :     0.100197
      f0      :     0.007222  f :     0.046799
      f+1     :     0.010393
      f-1     :     0.006031
      f+2     :     0.008575
      f-2     :     0.005723
      f+3     :     0.005256
      f-3     :     0.003600
 78 C s       :     2.766898  s :     2.766898
      pz      :     0.990900  p :     3.023487
      px      :     1.007037
      py      :     1.025551
      dz2     :     0.079452  d :     0.415447
      dxz     :     0.104691
      dyz     :     0.077461
      dx2y2   :     0.083297
      dxy     :     0.070547
      f0      :     0.008976  f :     0.048266
      f+1     :     0.007895
      f-1     :     0.005622
      f+2     :     0.007226
      f-2     :     0.004535
      f+3     :     0.004887
      f-3     :     0.009125
 79 C s       :     2.766715  s :     2.766715
      pz      :     1.006990  p :     3.017923
      px      :     1.005854
      py      :     1.005078
      dz2     :     0.085419  d :     0.435169
      dxz     :     0.104710
      dyz     :     0.085505
      dx2y2   :     0.067325
      dxy     :     0.092209
      f0      :     0.010970  f :     0.051875
      f+1     :     0.009872
      f-1     :     0.006829
      f+2     :     0.006296
      f-2     :     0.004732
      f+3     :     0.006089
      f-3     :     0.007087
 80 H s       :     0.792396  s :     0.792396
      pz      :     0.019454  p :     0.071676
      px      :     0.017628
      py      :     0.034594
 81 H s       :     0.797516  s :     0.797516
      pz      :     0.014449  p :     0.062771
      px      :     0.026284
      py      :     0.022038
 82 H s       :     0.807798  s :     0.807798
      pz      :     0.016217  p :     0.064968
      px      :     0.013733
      py      :     0.035018
 83 H s       :     0.798007  s :     0.798007
      pz      :     0.030451  p :     0.067939
      px      :     0.016914
      py      :     0.020575
 84 H s       :     0.807547  s :     0.807547
      pz      :     0.014295  p :     0.065976
      px      :     0.026724
      py      :     0.024957
 85 H s       :     0.802571  s :     0.802571
      pz      :     0.017089  p :     0.067454
      px      :     0.019169
      py      :     0.031196
 86 H s       :     0.800190  s :     0.800190
      pz      :     0.025831  p :     0.066300
      px      :     0.016390
      py      :     0.024079
 87 H s       :     0.797704  s :     0.797704
      pz      :     0.018371  p :     0.073481
      px      :     0.018702
      py      :     0.036409
 88 H s       :     0.802664  s :     0.802664
      pz      :     0.017659  p :     0.066433
      px      :     0.017993
      py      :     0.030781
 89 H s       :     0.794916  s :     0.794916
      pz      :     0.015952  p :     0.062147
      px      :     0.016379
      py      :     0.029816


                      *****************************
                      * 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      6.1959     6.0000    -0.1959     4.0028     3.6871     0.3158
  1 C      6.2319     6.0000    -0.2319     3.9791     3.6563     0.3229
  2 C      6.2021     6.0000    -0.2021     3.9695     3.6554     0.3141
  3 C      6.2249     6.0000    -0.2249     3.9892     3.6745     0.3147
  4 C      6.2165     6.0000    -0.2165     4.0272     3.7156     0.3115
  5 H      0.8859     1.0000     0.1141     0.9805     0.9314     0.0491
  6 H      0.8914     1.0000     0.1086     0.9770     0.9234     0.0536
  7 H      0.9080     1.0000     0.0920     0.9868     0.9309     0.0559
  8 H      0.8897     1.0000     0.1103     0.9796     0.9295     0.0502
  9 H      0.9019     1.0000     0.0981     0.9879     0.9359     0.0520
 10 H      0.8922     1.0000     0.1078     0.9803     0.9317     0.0486
 11 H      0.8907     1.0000     0.1093     0.9753     0.9235     0.0518
 12 H      0.8956     1.0000     0.1044     0.9783     0.9262     0.0521
 13 H      0.8845     1.0000     0.1155     0.9751     0.9228     0.0523
 14 H      0.8897     1.0000     0.1103     0.9833     0.9358     0.0475
 15 C      6.1927     6.0000    -0.1927     3.9968     3.6712     0.3257
 16 C      6.2688     6.0000    -0.2688     4.0345     3.6939     0.3407
 17 C      6.2165     6.0000    -0.2165     3.9842     3.6518     0.3324
 18 C      6.2373     6.0000    -0.2373     3.9874     3.6694     0.3180
 19 C      6.2435     6.0000    -0.2435     3.9854     3.6688     0.3166
 20 H      0.8992     1.0000     0.1008     0.9865     0.9357     0.0507
 21 H      0.9110     1.0000     0.0890     0.9962     0.9405     0.0558
 22 H      0.8693     1.0000     0.1307     0.9700     0.9197     0.0502
 23 H      0.8884     1.0000     0.1116     0.9815     0.9296     0.0519
 24 H      0.8675     1.0000     0.1325     0.9727     0.9241     0.0485
 25 H      0.8922     1.0000     0.1078     0.9754     0.9196     0.0558
 26 H      0.8910     1.0000     0.1090     0.9786     0.9263     0.0523
 27 H      0.8731     1.0000     0.1269     0.9686     0.9187     0.0499
 28 H      0.8761     1.0000     0.1239     0.9740     0.9263     0.0477
 29 H      0.8817     1.0000     0.1183     0.9778     0.9261     0.0517
 30 C      6.2198     6.0000    -0.2198     4.0128     3.6955     0.3173
 31 C      6.1754     6.0000    -0.1754     3.9610     3.6442     0.3168
 32 C      6.2410     6.0000    -0.2410     3.9933     3.6804     0.3129
 33 C      6.2420     6.0000    -0.2420     3.9753     3.6527     0.3227
 34 C      6.1765     6.0000    -0.1765     3.9979     3.6982     0.2997
 35 H      0.8851     1.0000     0.1149     0.9775     0.9277     0.0497
 36 H      0.9091     1.0000     0.0909     1.0007     0.9473     0.0535
 37 H      0.9095     1.0000     0.0905     0.9895     0.9352     0.0543
 38 H      0.9006     1.0000     0.0994     0.9806     0.9280     0.0527
 39 H      0.8749     1.0000     0.1251     0.9807     0.9318     0.0489
 40 H      0.8941     1.0000     0.1059     0.9728     0.9200     0.0527
 41 H      0.8914     1.0000     0.1086     0.9816     0.9317     0.0499
 42 H      0.8965     1.0000     0.1035     0.9735     0.9200     0.0535
 43 H      0.8910     1.0000     0.1090     0.9833     0.9342     0.0491
 44 H      0.8914     1.0000     0.1086     0.9872     0.9421     0.0452
 45 C      6.2204     6.0000    -0.2204     4.0134     3.7059     0.3075
 46 C      6.2175     6.0000    -0.2175     3.9851     3.6749     0.3102
 47 C      6.2366     6.0000    -0.2366     3.9807     3.6685     0.3122
 48 C      6.2016     6.0000    -0.2016     3.9846     3.6731     0.3115
 49 C      6.1731     6.0000    -0.1731     3.9794     3.6738     0.3056
 50 H      0.8914     1.0000     0.1086     0.9776     0.9284     0.0491
 51 H      0.8833     1.0000     0.1167     0.9799     0.9302     0.0497
 52 H      0.8864     1.0000     0.1136     0.9771     0.9264     0.0507
 53 H      0.8972     1.0000     0.1028     0.9736     0.9203     0.0533
 54 H      0.8911     1.0000     0.1089     0.9774     0.9273     0.0500
 55 H      0.8941     1.0000     0.1059     0.9729     0.9192     0.0536
 56 H      0.8865     1.0000     0.1135     0.9775     0.9248     0.0528
 57 H      0.9008     1.0000     0.0992     0.9773     0.9249     0.0524
 58 H      0.9264     1.0000     0.0736     1.0110     0.9577     0.0533
 59 H      0.8926     1.0000     0.1074     0.9787     0.9293     0.0494
 60 C      6.2242     6.0000    -0.2242     3.9885     3.6762     0.3123
 61 C      6.2269     6.0000    -0.2269     3.9645     3.6390     0.3255
 62 C      6.2102     6.0000    -0.2102     3.9950     3.6787     0.3163
 63 C      6.2383     6.0000    -0.2383     3.9874     3.6760     0.3113
 64 C      6.2021     6.0000    -0.2021     3.9890     3.6768     0.3122
 65 H      0.8970     1.0000     0.1030     0.9745     0.9219     0.0527
 66 H      0.8725     1.0000     0.1275     0.9779     0.9289     0.0490
 67 H      0.8973     1.0000     0.1027     0.9828     0.9293     0.0535
 68 H      0.8945     1.0000     0.1055     0.9724     0.9208     0.0515
 69 H      0.8919     1.0000     0.1081     0.9788     0.9286     0.0502
 70 H      0.8836     1.0000     0.1164     0.9815     0.9337     0.0477
 71 H      0.8858     1.0000     0.1142     0.9762     0.9277     0.0485
 72 H      0.8938     1.0000     0.1062     0.9740     0.9232     0.0508
 73 H      0.8908     1.0000     0.1092     0.9769     0.9249     0.0521
 74 H      0.8912     1.0000     0.1088     0.9785     0.9293     0.0492
 75 C      6.1764     6.0000    -0.1764     3.9947     3.6849     0.3098
 76 C      6.2118     6.0000    -0.2118     3.9625     3.6492     0.3133
 77 C      6.2560     6.0000    -0.2560     4.0042     3.6839     0.3203
 78 C      6.1974     6.0000    -0.1974     3.9970     3.6881     0.3089
 79 C      6.1887     6.0000    -0.1887     3.9983     3.6852     0.3131
 80 H      0.8951     1.0000     0.1049     0.9782     0.9294     0.0488
 81 H      0.8939     1.0000     0.1061     0.9857     0.9340     0.0517
 82 H      0.9065     1.0000     0.0935     0.9893     0.9354     0.0540
 83 H      0.8924     1.0000     0.1076     0.9781     0.9274     0.0507
 84 H      0.8828     1.0000     0.1172     0.9766     0.9259     0.0507
 85 H      0.8919     1.0000     0.1081     0.9753     0.9256     0.0496
 86 H      0.8894     1.0000     0.1106     0.9797     0.9296     0.0501
 87 H      0.8977     1.0000     0.1023     0.9824     0.9337     0.0487
 88 H      0.9165     1.0000     0.0835     0.9970     0.9439     0.0531
 89 H      0.8971     1.0000     0.1029     0.9786     0.9271     0.0515

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9180 B(  0-C ,  4-C ) :   0.9359 B(  0-C ,  5-H ) :   0.9414 
B(  0-C ,  6-H ) :   0.9277 B(  1-C ,  2-C ) :   0.9092 B(  1-C ,  7-H ) :   0.9317 
B(  1-C ,  8-H ) :   0.9435 B(  2-C ,  3-C ) :   0.9152 B(  2-C ,  9-H ) :   0.9344 
B(  2-C , 10-H ) :   0.9384 B(  3-C ,  4-C ) :   0.9212 B(  3-C , 11-H ) :   0.9387 
B(  3-C , 12-H ) :   0.9415 B(  4-C , 13-H ) :   0.9282 B(  4-C , 14-H ) :   0.9496 
B( 15-C , 16-C ) :   0.9154 B( 15-C , 19-C ) :   0.9175 B( 15-C , 20-H ) :   0.9406 
B( 15-C , 21-H ) :   0.9317 B( 16-C , 17-C ) :   0.9185 B( 16-C , 22-H ) :   0.9417 
B( 16-C , 23-H ) :   0.9194 B( 17-C , 18-C ) :   0.9200 B( 17-C , 24-H ) :   0.9368 
B( 17-C , 25-H ) :   0.9307 B( 18-C , 19-C ) :   0.9233 B( 18-C , 26-H ) :   0.9367 
B( 18-C , 27-H ) :   0.9375 B( 19-C , 28-H ) :   0.9398 B( 19-C , 29-H ) :   0.9375 
B( 30-C , 31-C ) :   0.9131 B( 30-C , 34-C ) :   0.9302 B( 30-C , 35-H ) :   0.9376 
B( 30-C , 36-H ) :   0.9399 B( 31-C , 32-C ) :   0.9269 B( 31-C , 37-H ) :   0.9322 
B( 31-C , 38-H ) :   0.9315 B( 32-C , 33-C ) :   0.9104 B( 32-C , 39-H ) :   0.9362 
B( 32-C , 40-H ) :   0.9368 B( 33-C , 34-C ) :   0.9116 B( 33-C , 41-H ) :   0.9397 
B( 33-C , 42-H ) :   0.9385 B( 34-C , 43-H ) :   0.9352 B( 34-C , 44-H ) :   0.9539 
B( 45-C , 46-C ) :   0.9231 B( 45-C , 49-C ) :   0.9154 B( 45-C , 50-H ) :   0.9479 
B( 45-C , 51-H ) :   0.9333 B( 46-C , 47-C ) :   0.9193 B( 46-C , 52-H ) :   0.9325 
B( 46-C , 53-H ) :   0.9414 B( 47-C , 48-C ) :   0.9217 B( 47-C , 54-H ) :   0.9369 
B( 47-C , 55-H ) :   0.9387 B( 48-C , 49-C ) :   0.9210 B( 48-C , 56-H ) :   0.9286 
B( 48-C , 57-H ) :   0.9385 B( 49-C , 58-H ) :   0.9491 B( 49-C , 59-H ) :   0.9362 
B( 60-C , 61-C ) :   0.9024 B( 60-C , 64-C ) :   0.9223 B( 60-C , 65-H ) :   0.9468 
B( 60-C , 66-H ) :   0.9352 B( 61-C , 62-C ) :   0.9066 B( 61-C , 67-H ) :   0.9333 
B( 61-C , 68-H ) :   0.9453 B( 62-C , 63-C ) :   0.9139 B( 62-C , 69-H ) :   0.9397 
B( 62-C , 70-H ) :   0.9453 B( 63-C , 64-C ) :   0.9184 B( 63-C , 71-H ) :   0.9452 
B( 63-C , 72-H ) :   0.9463 B( 64-C , 73-H ) :   0.9315 B( 64-C , 74-H ) :   0.9434 
B( 75-C , 76-C ) :   0.9134 B( 75-C , 79-C ) :   0.9216 B( 75-C , 80-H ) :   0.9413 
B( 75-C , 81-H ) :   0.9320 B( 76-C , 77-C ) :   0.9108 B( 76-C , 82-H ) :   0.9345 
B( 76-C , 83-H ) :   0.9420 B( 77-C , 78-C ) :   0.9163 B( 77-C , 84-H ) :   0.9312 
B( 77-C , 85-H ) :   0.9460 B( 78-C , 79-C ) :   0.9274 B( 78-C , 86-H ) :   0.9318 
B( 78-C , 87-H ) :   0.9507 B( 79-C , 88-H ) :   0.9337 B( 79-C , 89-H ) :   0.9328 



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

Total time                : 1796.883 sec
Integral trafo            :   19.153 sec (  1.1%)
FC preparation            :   44.029 sec (  2.5%)
I/O of integrals          :    0.634 sec (  0.0%)
K(i,j) Operators          :  101.775 sec (  5.7%)
T(i,j) pair energies      :    9.273 sec (  0.5%)
V-calculation             :    0.132 sec (  0.0%)
V**(-1/2)                 :    0.935 sec (  0.1%)
Gamma(ia|P)               :   93.299 sec (  5.2%)
Gamma-Trafo               :    6.762 sec (  0.4%)
D(virtual)                :    2.808 sec (  0.2%)
D(internal)               :  237.133 sec ( 13.2%)
W(virtual)                :    5.610 sec (  0.3%)
W(internal)               :  515.867 sec ( 28.7%)
L(virtual)                :   96.159 sec (  5.4%)
L(internal)               :    3.386 sec (  0.2%)
G(D)                      :   22.962 sec (  1.3%)
G(Z)                      :   23.887 sec (  1.3%)
Z-Vector Solution         :   58.737 sec (  3.3%)
3-Index Derivative        :  126.092 sec (  7.0%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   24.690 sec (  1.4%)
Separable Gradient (COSX) :  189.507 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.262269871 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00040914  -0.03471205  -0.02870944
  1:  -0.01212290  -0.03515816  -0.01303669
  2:   0.01347118  -0.03486095  -0.00794663
  3:  -0.02529979   0.02002637  -0.02214081
  4:  -0.00463380  -0.03954600  -0.02267931
  5:   0.01560561   0.01209448   0.00131772
  6:  -0.00657308   0.02520259   0.01344462
  7:  -0.00088182   0.03187274  -0.00145148
  8:   0.00042104   0.00237058   0.01941331
  9:   0.00031879   0.01172074   0.01017099
 10:  -0.01258934   0.01025585   0.01801330
 11:   0.01349655   0.00193820  -0.00246831
 12:  -0.00022723  -0.00608573  -0.00116710
 13:   0.00100423  -0.00267842   0.02404733
 14:   0.01700074   0.03709637   0.01283621
 15:   0.01278183   0.03280473   0.00997920
 16:  -0.04370947  -0.01130246   0.00558293
 17:   0.00753298  -0.00925460  -0.08512713
 18:  -0.02414503   0.03254165  -0.00084351
 19:   0.01840293  -0.04031208  -0.03278146
 20:   0.00673085   0.00387646  -0.00003040
 21:  -0.00423196  -0.00566127  -0.01385265
 22:   0.01657432  -0.00371457   0.00726077
 23:  -0.02285609  -0.00884058   0.02210494
 24:   0.01013716   0.01211748   0.02695240
 25:   0.00784993  -0.01127334   0.02122737
 26:   0.00834235  -0.00586455  -0.00137110
 27:   0.00810437   0.00523378  -0.00296905
 28:  -0.00351168   0.00044967   0.03809540
 29:   0.00255601   0.01323720   0.00841233
 30:   0.03058321  -0.04307100  -0.01954551
 31:   0.03935682   0.01079634   0.01785288
 32:  -0.01971603   0.01589576   0.03577808
 33:  -0.03104028   0.00736731   0.03200082
 34:  -0.00116275  -0.06031207  -0.02977577
 35:  -0.00784124   0.01145645   0.00398938
 36:  -0.00214434   0.01125638   0.00344720
 37:   0.00149752  -0.00196586   0.00165194
 38:  -0.00242365  -0.01282084  -0.01462802
 39:  -0.00095634  -0.00708873  -0.01781464
 40:   0.01399674   0.00310416  -0.00641935
 41:  -0.00670742   0.00267996  -0.01869536
 42:   0.00532870  -0.00918992  -0.01497023
 43:   0.00696049   0.01574140  -0.01992218
 44:  -0.02571957   0.05584504   0.04538119
 45:   0.00845705  -0.01496397   0.00819794
 46:  -0.02894295   0.02979413  -0.02773372
 47:  -0.03328055  -0.00636609  -0.05493462
 48:   0.00829271  -0.01699287  -0.02481008
 49:   0.02153731   0.02152871   0.00316652
 50:   0.02946861   0.01264597  -0.00213987
 51:  -0.00055920  -0.00731127   0.00199160
 52:   0.00242419  -0.00621202  -0.00114914
 53:   0.00099377  -0.00797855   0.01834265
 54:  -0.01490421  -0.00580928   0.01210490
 55:  -0.00061579   0.00122310   0.01759475
 56:   0.01154224   0.02816278  -0.00582468
 57:  -0.00810475  -0.00985184   0.00946578
 58:  -0.00703988  -0.01677969   0.03800752
 59:   0.01156671  -0.00104314   0.00782688
 60:   0.00843143  -0.02125867  -0.02934304
 61:  -0.01539759   0.03083470  -0.00777795
 62:   0.00727975  -0.01039339   0.06165325
 63:   0.02257275   0.00473111  -0.02410062
 64:  -0.01745311   0.01091536   0.02313254
 65:  -0.00005636  -0.00557981   0.00948692
 66:  -0.00796382  -0.00290791   0.01063835
 67:  -0.01050338  -0.01332874  -0.02567146
 68:   0.00966516   0.00702797   0.00904828
 69:  -0.00250033   0.01205578  -0.00087991
 70:   0.00169564   0.00041324  -0.02372126
 71:  -0.03035417   0.01444217   0.01922025
 72:   0.01176138  -0.01609543  -0.01497487
 73:   0.01347104   0.00617988  -0.00493801
 74:   0.00793444  -0.01782096  -0.00252015
 75:  -0.00818081   0.02248465   0.02546119
 76:   0.02494089   0.02802872   0.00733401
 77:   0.00571602   0.00632539  -0.02603544
 78:   0.00448560   0.02440390   0.01430424
 79:  -0.01537189  -0.01064087   0.00759075
 80:  -0.01984319  -0.02602876   0.00571685
 81:   0.00080862  -0.01427638  -0.00052776
 82:  -0.00351661   0.00218578  -0.01047738
 83:  -0.01479645  -0.01008174   0.01097801
 84:  -0.00403660   0.00581297   0.00211819
 85:   0.00267444  -0.01022481  -0.00103235
 86:   0.01487356  -0.00155711  -0.00115933
 87:   0.01575169  -0.02712238  -0.01994450
 88:   0.00446386  -0.00977577  -0.00781921
 89:  -0.00697311   0.01765791  -0.00652389

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.307738
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.262269870848
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.751290, 44.943651 34.412019)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.39024      -0.72839      -0.55878
Nuclear contribution   :      0.47397       0.72301       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.08373      -0.00539      -0.09284
                        -----------------------------------------
Magnitude (a.u.)       :      0.12514
Magnitude (Debye)      :      0.31808



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003345     0.002377     0.001903 
Rotational constants in MHz :   100.282634    71.245768    57.039145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.057037     0.038797    -0.104409 
x,y,z [Debye]:     0.144977     0.098614    -0.265387 

 

                         *** 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  = (33.751290, 44.943651 34.412019)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.38747      -0.72752      -0.55744
Nuclear contribution   :      0.47397       0.72301       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.08650      -0.00452      -0.09150
                        -----------------------------------------
Magnitude (a.u.)       :      0.12600
Magnitude (Debye)      :      0.32027



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003345     0.002377     0.001903 
Rotational constants in MHz :   100.282634    71.245768    57.039145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.059662     0.036985    -0.104636 
x,y,z [Debye]:     0.151649     0.094008    -0.265963 

 

                           *** 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  = (33.751290, 44.943651 34.412019)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.36220      -0.70780      -0.51772
Nuclear contribution   :      0.47397       0.72301       0.46594
                        -----------------------------------------
Total Dipole Moment    :      0.11177       0.01520      -0.05178
                        -----------------------------------------
Magnitude (a.u.)       :      0.12411
Magnitude (Debye)      :      0.31547



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003345     0.002377     0.001903 
Rotational constants in MHz :   100.282634    71.245768    57.039145 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.091779     0.003420    -0.083483 
x,y,z [Debye]:     0.233283     0.008693    -0.212197 

 

Timings for individual modules:

Sum of individual times         ...     2057.506 sec (=  34.292 min)
GTO integral calculation        ...        5.598 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      251.425 sec (=   4.190 min)  12.2 %
MP2 module                      ...     1800.483 sec (=  30.008 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 23 seconds 925 msec
