
                                 *****************
                                 * 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  20.09  20.42  19.19  #1
| 14>   C  20.52  18.99  19.66  #2
| 15>   C  21.38  18.48  18.54  #3
| 16>   C  22.01  19.7  17.84  #4
| 17>   C  21.05  20.86  18.11  #5
| 18>   H  20.11  21.06  20.08  #6
| 19>   H  19.04  20.47  18.93  #7
| 20>   H  19.61  18.41  19.68  #8
| 21>   H  21.08  18.95  20.62  #9
| 22>   H  20.83  17.8  17.86  #10
| 23>   H  22.18  17.98  19.03  #11
| 24>   H  22.43  19.55  16.82  #12
| 25>   H  22.98  19.83  18.32  #13
| 26>   H  20.49  21.17  17.15  #14
| 27>   H  21.72  21.74  18.36  #15
| 28>   C  18.33  18.84  13.2  #16
| 29>   C  17.22  18.22  13.99  #17
| 30>   C  17.5  18.43  15.48  #18
| 31>   C  18.67  19.44  15.56  #19
| 32>   C  19.36  19.36  14.22  #20
| 33>   H  17.98  19.63  12.54  #21
| 34>   H  18.91  18.18  12.55  #22
| 35>   H  17.04  17.13  13.83  #23
| 36>   H  16.31  18.77  13.85  #24
| 37>   H  17.79  17.49  16.07  #25
| 38>   H  16.55  18.87  15.89  #26
| 39>   H  19.31  19.08  16.39  #27
| 40>   H  18.35  20.44  15.83  #28
| 41>   H  20.3  18.76  14.47  #29
| 42>   H  19.66  20.4  13.85  #30
| 43>   C  16.17  17.08  18.69  #31
| 44>   C  16.04  15.64  18.85  #32
| 45>   C  14.6  15.31  19.19  #33
| 46>   C  13.91  16.68  19.49  #34
| 47>   C  14.83  17.8  19.07  #35
| 48>   H  16.34  17.31  17.65  #36
| 49>   H  17.04  17.47  19.29  #37
| 50>   H  16.69  15.3  19.68  #38
| 51>   H  16.3  15.19  17.98  #39
| 52>   H  14.62  14.65  20.08  #40
| 53>   H  14.19  14.74  18.35  #41
| 54>   H  13.58  16.77  20.52  #42
| 55>   H  13.04  16.76  18.87  #43
| 56>   H  14.99  18.6  19.73  #44
| 57>   H  14.33  18.43  18.27  #45
| 58>   C  15.27  21.49  16.13  #46
| 59>   C  14.54  21.55  14.74  #47
| 60>   C  13.72  22.84  14.72  #48
| 61>   C  13.99  23.6  16  #49
| 62>   C  14.78  22.73  16.96  #50
| 63>   H  16.34  21.51  15.92  #51
| 64>   H  14.9  20.6  16.63  #52
| 65>   H  13.93  20.67  14.5  #53
| 66>   H  15.17  21.6  13.93  #54
| 67>   H  12.61  22.61  14.57  #55
| 68>   H  13.95  23.54  13.91  #56
| 69>   H  13.01  23.9  16.4  #57
| 70>   H  14.57  24.49  15.8  #58
| 71>   H  14.23  22.59  17.9  #59
| 72>   H  15.63  23.22  17.37  #60
| 73>   C  23.96  18.33  13.46  #61
| 74>   C  24.37  17.52  14.72  #62
| 75>   C  25.18  16.26  14.4  #63
| 76>   C  25.24  16.31  12.79  #64
| 77>   C  24.6  17.61  12.23  #65
| 78>   H  24.37  19.34  13.5  #66
| 79>   H  22.94  18.58  13.24  #67
| 80>   H  23.49  17.11  15.18  #68
| 81>   H  24.77  18.08  15.58  #69
| 82>   H  24.68  15.39  14.78  #70
| 83>   H  26.23  16.36  14.67  #71
| 84>   H  24.7  15.43  12.41  #72
| 85>   H  26.24  16.22  12.39  #73
| 86>   H  23.65  17.38  11.7  #74
| 87>   H  25.23  18.2  11.57  #75
| 88>   C  15.81  18.89  8.61  #76
| 89>   C  14.97  19.82  9.44  #77
| 90>   C  14.81  19.22  10.82  #78
| 91>   C  15.69  17.97  10.82  #79
| 92>   C  16.53  17.87  9.51  #80
| 93>   H  16.56  19.52  8.05  #81
| 94>   H  15.36  18.44  7.72  #82
| 95>   H  14.04  20  8.86  #83
| 96>   H  15.43  20.82  9.49  #84
| 97>   H  13.77  18.82  10.92  #85
| 98>   H  14.93  20  11.51  #86
| 99>   H  15.09  17.09  10.93  #87
|100>   H  16.38  17.98  11.65  #88
|101>   H  16.54  16.85  9.09  #89
|102>   H  17.54  18.22  9.63  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.090000   20.420000   19.190000
  C     20.520000   18.990000   19.660000
  C     21.380000   18.480000   18.540000
  C     22.010000   19.700000   17.840000
  C     21.050000   20.860000   18.110000
  H     20.110000   21.060000   20.080000
  H     19.040000   20.470000   18.930000
  H     19.610000   18.410000   19.680000
  H     21.080000   18.950000   20.620000
  H     20.830000   17.800000   17.860000
  H     22.180000   17.980000   19.030000
  H     22.430000   19.550000   16.820000
  H     22.980000   19.830000   18.320000
  H     20.490000   21.170000   17.150000
  H     21.720000   21.740000   18.360000
  C     18.330000   18.840000   13.200000
  C     17.220000   18.220000   13.990000
  C     17.500000   18.430000   15.480000
  C     18.670000   19.440000   15.560000
  C     19.360000   19.360000   14.220000
  H     17.980000   19.630000   12.540000
  H     18.910000   18.180000   12.550000
  H     17.040000   17.130000   13.830000
  H     16.310000   18.770000   13.850000
  H     17.790000   17.490000   16.070000
  H     16.550000   18.870000   15.890000
  H     19.310000   19.080000   16.390000
  H     18.350000   20.440000   15.830000
  H     20.300000   18.760000   14.470000
  H     19.660000   20.400000   13.850000
  C     16.170000   17.080000   18.690000
  C     16.040000   15.640000   18.850000
  C     14.600000   15.310000   19.190000
  C     13.910000   16.680000   19.490000
  C     14.830000   17.800000   19.070000
  H     16.340000   17.310000   17.650000
  H     17.040000   17.470000   19.290000
  H     16.690000   15.300000   19.680000
  H     16.300000   15.190000   17.980000
  H     14.620000   14.650000   20.080000
  H     14.190000   14.740000   18.350000
  H     13.580000   16.770000   20.520000
  H     13.040000   16.760000   18.870000
  H     14.990000   18.600000   19.730000
  H     14.330000   18.430000   18.270000
  C     15.270000   21.490000   16.130000
  C     14.540000   21.550000   14.740000
  C     13.720000   22.840000   14.720000
  C     13.990000   23.600000   16.000000
  C     14.780000   22.730000   16.960000
  H     16.340000   21.510000   15.920000
  H     14.900000   20.600000   16.630000
  H     13.930000   20.670000   14.500000
  H     15.170000   21.600000   13.930000
  H     12.610000   22.610000   14.570000
  H     13.950000   23.540000   13.910000
  H     13.010000   23.900000   16.400000
  H     14.570000   24.490000   15.800000
  H     14.230000   22.590000   17.900000
  H     15.630000   23.220000   17.370000
  C     23.960000   18.330000   13.460000
  C     24.370000   17.520000   14.720000
  C     25.180000   16.260000   14.400000
  C     25.240000   16.310000   12.790000
  C     24.600000   17.610000   12.230000
  H     24.370000   19.340000   13.500000
  H     22.940000   18.580000   13.240000
  H     23.490000   17.110000   15.180000
  H     24.770000   18.080000   15.580000
  H     24.680000   15.390000   14.780000
  H     26.230000   16.360000   14.670000
  H     24.700000   15.430000   12.410000
  H     26.240000   16.220000   12.390000
  H     23.650000   17.380000   11.700000
  H     25.230000   18.200000   11.570000
  C     15.810000   18.890000    8.610000
  C     14.970000   19.820000    9.440000
  C     14.810000   19.220000   10.820000
  C     15.690000   17.970000   10.820000
  C     16.530000   17.870000    9.510000
  H     16.560000   19.520000    8.050000
  H     15.360000   18.440000    7.720000
  H     14.040000   20.000000    8.860000
  H     15.430000   20.820000    9.490000
  H     13.770000   18.820000   10.920000
  H     14.930000   20.000000   11.510000
  H     15.090000   17.090000   10.930000
  H     16.380000   17.980000   11.650000
  H     16.540000   16.850000    9.090000
  H     17.540000   18.220000    9.630000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.964598   38.588208   36.263845
   1 C     6.0000    0    12.011   38.777180   35.885899   37.152016
   2 C     6.0000    0    12.011   40.402345   34.922139   35.035523
   3 C     6.0000    0    12.011   41.592872   37.227605   33.712714
   4 C     6.0000    0    12.011   39.778735   39.419687   34.222940
   5 H     1.0000    0     1.008   38.002393   39.797632   37.945701
   6 H     1.0000    0     1.008   35.980386   38.682694   35.772516
   7 H     1.0000    0     1.008   37.057529   34.789858   37.189810
   8 H     1.0000    0     1.008   39.835427   35.810310   38.966153
   9 H     1.0000    0     1.008   39.362995   33.637125   33.750509
  10 H     1.0000    0     1.008   41.914126   33.977276   35.961488
  11 H     1.0000    0     1.008   42.386557   36.944146   31.785194
  12 H     1.0000    0     1.008   43.425907   37.473269   34.619783
  13 H     1.0000    0     1.008   38.720488   40.005502   32.408803
  14 H     1.0000    0     1.008   41.044852   41.082646   34.695372
  15 C     6.0000    0    12.011   34.638680   35.602440   24.944385
  16 C     6.0000    0    12.011   32.541084   34.430810   26.437269
  17 C     6.0000    0    12.011   33.070207   34.827653   29.252961
  18 C     6.0000    0    12.011   35.281187   36.736276   29.404139
  19 C     6.0000    0    12.011   36.585098   36.585098   26.871906
  20 H     1.0000    0     1.008   33.977276   37.095324   23.697166
  21 H     1.0000    0     1.008   35.734721   34.355221   23.716063
  22 H     1.0000    0     1.008   32.200933   32.371009   26.134912
  23 H     1.0000    0     1.008   30.821433   35.470160   26.172707
  24 H     1.0000    0     1.008   33.618228   33.051310   30.367899
  25 H     1.0000    0     1.008   31.274968   35.659132   30.027748
  26 H     1.0000    0     1.008   36.490612   36.055975   30.972611
  27 H     1.0000    0     1.008   34.676475   38.626002   29.914365
  28 H     1.0000    0     1.008   38.361441   35.451262   27.344337
  29 H     1.0000    0     1.008   37.152016   38.550413   26.172707
  30 C     6.0000    0    12.011   30.556872   32.276522   35.318981
  31 C     6.0000    0    12.011   30.311207   29.555317   35.621338
  32 C     6.0000    0    12.011   27.590002   28.931707   36.263845
  33 C     6.0000    0    12.011   26.286091   31.520632   36.830762
  34 C     6.0000    0    12.011   28.024639   33.637125   36.037077
  35 H     1.0000    0     1.008   30.878125   32.711159   33.353666
  36 H     1.0000    0     1.008   32.200933   33.013516   36.452817
  37 H     1.0000    0     1.008   31.539529   28.912810   37.189810
  38 H     1.0000    0     1.008   30.802536   28.704940   33.977276
  39 H     1.0000    0     1.008   27.627796   27.684488   37.945701
  40 H     1.0000    0     1.008   26.815214   27.854563   34.676475
  41 H     1.0000    0     1.008   25.662481   31.690707   38.777180
  42 H     1.0000    0     1.008   24.642029   31.671810   35.659132
  43 H     1.0000    0     1.008   28.326995   35.148906   37.284297
  44 H     1.0000    0     1.008   27.079775   34.827653   34.525296
  45 C     6.0000    0    12.011   28.856118   40.610215   30.481283
  46 C     6.0000    0    12.011   27.476618   40.723598   27.854563
  47 C     6.0000    0    12.011   25.927043   43.161345   27.816769
  48 C     6.0000    0    12.011   26.437269   44.597537   30.235618
  49 C     6.0000    0    12.011   27.930152   42.953475   32.049755
  50 H     1.0000    0     1.008   30.878125   40.648009   30.084440
  51 H     1.0000    0     1.008   28.156919   38.928358   31.426146
  52 H     1.0000    0     1.008   26.323885   39.060639   27.401029
  53 H     1.0000    0     1.008   28.667145   40.818084   26.323885
  54 H     1.0000    0     1.008   23.829447   42.726708   27.533310
  55 H     1.0000    0     1.008   26.361680   44.484153   26.286091
  56 H     1.0000    0     1.008   24.585337   45.164455   30.991509
  57 H     1.0000    0     1.008   27.533310   46.279393   29.857673
  58 H     1.0000    0     1.008   26.890803   42.688913   33.826098
  59 H     1.0000    0     1.008   29.536419   43.879441   32.824543
  60 C     6.0000    0    12.011   45.277838   34.638680   25.435714
  61 C     6.0000    0    12.011   46.052626   33.108002   27.816769
  62 C     6.0000    0    12.011   47.583304   30.726947   27.212056
  63 C     6.0000    0    12.011   47.696688   30.821433   24.169597
  64 C     6.0000    0    12.011   46.487263   33.278077   23.111351
  65 H     1.0000    0     1.008   46.052626   36.547303   25.511303
  66 H     1.0000    0     1.008   43.350318   35.111112   25.019974
  67 H     1.0000    0     1.008   44.389667   32.333214   28.686043
  68 H     1.0000    0     1.008   46.808516   34.166249   29.441933
  69 H     1.0000    0     1.008   46.638441   29.082885   27.930152
  70 H     1.0000    0     1.008   49.567516   30.915920   27.722282
  71 H     1.0000    0     1.008   46.676236   29.158474   23.451501
  72 H     1.0000    0     1.008   49.586414   30.651358   23.413707
  73 H     1.0000    0     1.008   44.692023   32.843440   22.109796
  74 H     1.0000    0     1.008   47.677790   34.393016   21.864131
  75 C     6.0000    0    12.011   29.876570   35.696927   16.270542
  76 C     6.0000    0    12.011   28.289200   37.454372   17.839015
  77 C     6.0000    0    12.011   27.986844   36.320536   20.446837
  78 C     6.0000    0    12.011   29.649803   33.958379   20.446837
  79 C     6.0000    0    12.011   31.237173   33.769406   17.971296
  80 H     1.0000    0     1.008   31.293865   36.887454   15.212295
  81 H     1.0000    0     1.008   29.026193   34.846550   14.588686
  82 H     1.0000    0     1.008   26.531755   37.794523   16.742974
  83 H     1.0000    0     1.008   29.158474   39.344098   17.933501
  84 H     1.0000    0     1.008   26.021529   35.564646   20.635809
  85 H     1.0000    0     1.008   28.213611   37.794523   21.750748
  86 H     1.0000    0     1.008   28.515967   32.295420   20.654707
  87 H     1.0000    0     1.008   30.953714   33.977276   22.015309
  88 H     1.0000    0     1.008   31.256070   31.841885   17.177611
  89 H     1.0000    0     1.008   33.145796   34.430810   18.198063

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.565471175078     0.00000000     0.00000000
 C      2   1   0     1.501366044641   104.10303154     0.00000000
 C      3   2   1     1.541200830521   107.70249252    27.26779871
 C      1   2   3     1.510496607080   107.82903884   341.02022980
 H      1   2   3     1.096403210502   106.52853596   218.85377518
 H      1   2   3     1.082866566111   112.37115459   109.49161526
 H      2   1   3     1.079305332147   105.35817275   246.10841929
 H      2   1   3     1.112115101957   115.48858834   120.79079493
 H      3   2   1     1.107835727895   112.45881620   260.56325387
 H      3   2   1     1.063061616276   104.29920558   139.49149578
 H      4   3   2     1.113238518917   117.62682631   197.63146674
 H      4   3   2     1.090045870594   104.96078627    93.87658004
 H      5   1   2     1.153819743287   111.38862557   125.66934862
 H      5   1   2     1.133931214845   116.35628310   246.18131896
 C     14   5   1     5.069220847428   137.02350763   280.38180263
 C     16  14   5     1.496863387220    95.45774109    67.46468350
 C     17  16  14     1.530555454729   108.74133139   350.64193342
 C     18  17  16     1.547707982793   106.14991173    10.97682382
 C     19  18  17     1.509337603056   105.37347300   338.49002857
 H     16  14   5     1.087290209650   106.03315554   182.76483054
 H     16  14   5     1.092931836850   120.98827287   301.07835133
 H     17  16  14     1.116288493177   116.63932545   228.76036728
 H     17  16  14     1.072473775903   110.35891858   102.02639953
 H     18  17  16     1.147083257658   115.75563516   250.56499462
 H     18  17  16     1.124366488295   104.72088118   128.90969686
 H     19  18  17     1.108196733437   105.26586163   219.31103337
 H     19  18  17     1.084112540284   113.05922982   103.48329957
 H     20  19  18     1.142847321386   102.10068096   255.57226093
 H     20  19  18     1.143896848496   111.03086573   139.04608209
 C     25  18  17     3.107555309242   114.20314103   229.89908306
 C     31  25  18     1.454682095855   105.65983910   146.75654540
 C     32  31  25     1.515948547940   108.96838983   226.63374634
 C     33  32  31     1.563009916795   105.75847793   349.66304811
 C     34  33  32     1.509039429571   109.14652597    11.09684604
 H     31  25  18     1.078610216900    22.59794359    43.94888641
 H     31  25  18     1.126499001331    90.04419130   258.28580067
 H     32  31  25     1.107700320484   109.50074343   107.71789413
 H     32  31  25     1.013410084813   108.79668654   346.38941033
 H     33  32  31     1.108196733437   107.01514097   230.00986045
 H     33  32  31     1.094805918873   107.27671591   114.04393280
 H     34  33  32     1.085311015332   112.89665817   244.76621096
 H     34  33  32     1.071307612220   108.23264708   126.23956226
 H     35  34  33     1.049380769788   118.92871986   227.08635780
 H     35  34  33     1.134416149391   109.86125955   119.28142780
 C     26  18  17     2.925816125460   138.58860839   276.09189701
 C     46  26  18     1.571177902085    99.49089946    86.59444637
 C     47  46  26     1.528692251567   107.03911153   176.19133820
 C     48  47  46     1.512911101156   108.48812912     3.42007535
 C     49  48  47     1.517432041312   109.88612232   350.35040737
 H     46  26  18     1.090596167241    64.62150938   342.69126726
 H     46  26  18     1.085817664251    56.82920331   189.90997036
 H     47  46  26     1.097314904665   114.90739634    51.05382936
 H     47  46  26     1.027375296569   114.48465466   293.48461677
 H     48  47  46     1.143459662603   110.65188743   239.35326688
 H     48  47  46     1.094988584415   115.87858846   121.80436936
 H     49  48  47     1.100181803158   106.59562532   227.62343900
 H     49  48  47     1.080971785016   110.65964002   109.58804062
 H     50  49  48     1.098043714977   110.72712550   239.19188446
 H     50  49  48     1.063343782603   113.32191521   130.92646850
 C     29  20  19     3.821073147690   142.10098627   211.32006835
 C     61  29  20     1.552997102380    95.57314458   165.47257242
 C     62  61  29     1.531698403734   113.52590913   132.41955149
 C     63  62  61     1.611893296717   101.70311580   359.06462472
 C     64  63  62     1.553447778331   111.75805898     4.88136778
 H     61  29  20     1.090779537762   104.24923093    52.41162940
 H     61  29  20     1.072986486401    28.04609436   331.01097699
 H     62  61  29     1.074290463515   109.28106915    19.25132407
 H     62  61  29     1.101453585041   117.65697459   267.45307901
 H     63  62  61     1.072986486401   110.27822456   238.53940727
 H     63  62  61     1.088760763437   112.49690521   107.53122879
 H     64  63  62     1.100181803158   107.57236342   243.99213956
 H     64  63  62     1.080786750474   113.67348041   128.12511801
 H     65  64  63     1.111890282357   110.53186103   249.26925208
 H     65  64  63     1.086554186408   115.75367821   125.35810391
 C     21  16  14     4.549879119273   124.03284874   180.47489170
 C     76  21  16     1.503130067559    71.87738898   126.48612398
 C     77  76  21     1.513274595042   108.50115344   309.56510770
 C     78  77  76     1.528692251567   105.26852799     5.13341343
 C     76  21  16     1.539090640606    51.65319334   349.88731553
 H     76  21  16     1.128273016605    91.19544487   234.48335040
 H     76  21  16     1.094120651482   164.94267510   351.86686173
 H     77  76  21     1.110720486891   106.25033637   183.12971563
 H     77  76  21     1.101862060332   110.68743136    71.91363387
 H     78  77  76     1.118749301676   108.75754325   254.12665893
 H     78  77  76     1.048284312579   107.04527023   137.34796253
 H     79  78  77     1.070747402518   110.45386977   244.66613179
 H     79  78  77     1.079397980358   111.12534914   126.48342282
 H     80  76  21     1.103131905078   113.22781689   183.15095730
 H     80  76  21     1.075639344762   106.78937142   303.81985074

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.958311791445     0.00000000     0.00000000
 C      2   1   0     2.837170651139   104.10303154     0.00000000
 C      3   2   1     2.912447487058   107.70249252    27.26779871
 C      1   2   3     2.854424913598   107.82903884   341.02022980
 H      1   2   3     2.071901800202   106.52853596   218.85377518
 H      1   2   3     2.046321249529   112.37115459   109.49161526
 H      2   1   3     2.039591492638   105.35817275   246.10841929
 H      2   1   3     2.101592972096   115.48858834   120.79079493
 H      3   2   1     2.093506127094   112.45881620   260.56325387
 H      3   2   1     2.008895318246   104.29920558   139.49149578
 H      4   3   2     2.103715922485   117.62682631   197.63146674
 H      4   3   2     2.059888168835   104.96078627    93.87658004
 H      5   1   2     2.180403322725   111.38862557   125.66934862
 H      5   1   2     2.142819450762   116.35628310   246.18131896
 C     14   5   1     9.579439114003   137.02350763   280.38180263
 C     16  14   5     2.828661861740    95.45774109    67.46468350
 C     17  16  14     2.892330642217   108.74133139   350.64193342
 C     18  17  16     2.924744222762   106.14991173    10.97682382
 C     19  18  17     2.852234713406   105.37347300   338.49002857
 H     16  14   5     2.054680724332   106.03315554   182.76483054
 H     16  14   5     2.065341854690   120.98827287   301.07835133
 H     17  16  14     2.109479538553   116.63932545   228.76036728
 H     17  16  14     2.026681722269   110.35891858   102.02639953
 H     18  17  16     2.167673209780   115.75563516   250.56499462
 H     18  17  16     2.124744737036   104.72088118   128.90969686
 H     19  18  17     2.094188328702   105.26586163   219.31103337
 H     19  18  17     2.048675799486   113.05922982   103.48329957
 H     20  19  18     2.159668450306   102.10068096   255.57226093
 H     20  19  18     2.161651769114   111.03086573   139.04608209
 C     25  18  17     5.872428480481   114.20314103   229.89908306
 C     31  25  18     2.748950773084   105.65983910   146.75654540
 C     32  31  25     2.864727588721   108.96838983   226.63374634
 C     33  32  31     2.953660687346   105.75847793   349.66304811
 C     34  33  32     2.851671247178   109.14652597    11.09684604
 H     31  25  18     2.038277915189    22.59794359    43.94888641
 H     31  25  18     2.128774602652    90.04419130   258.28580067
 H     32  31  25     2.093250244171   109.50074343   107.71789413
 H     32  31  25     1.915067521650   108.79668654   346.38941033
 H     33  32  31     2.094188328702   107.01514097   230.00986045
 H     33  32  31     2.068883356467   107.27671591   114.04393280
 H     34  33  32     2.050940589105   112.89665817   244.76621096
 H     34  33  32     2.024477992280   108.23264708   126.23956226
 H     35  34  33     1.983042265102   118.92871986   227.08635780
 H     35  34  33     2.143735844247   109.86125955   119.28142780
 C     26  18  17     5.528991195329   138.58860839   276.09189701
 C     46  26  18     2.969095942609    99.49089946    86.59444637
 C     47  46  26     2.888809698508   107.03911153   176.19133820
 C     48  47  46     2.858987646153   108.48812912     3.42007535
 C     49  48  47     2.867530984917   109.88612232   350.35040737
 H     46  26  18     2.060928078789    64.62150938   342.69126726
 H     46  26  18     2.051898016809    56.82920331   189.90997036
 H     47  46  26     2.073624652487   114.90739634    51.05382936
 H     47  46  26     1.941457947271   114.48465466   293.48461677
 H     48  47  46     2.160825607506   110.65188743   239.35326688
 H     48  47  46     2.069228544315   115.87858846   121.80436936
 H     49  48  47     2.079042305492   106.59562532   227.62343900
 H     49  48  47     2.042740632176   110.65964002   109.58804062
 H     50  49  48     2.075001904380   110.72712550   239.19188446
 H     50  49  48     2.009428535327   113.32191521   130.92646850
 C     29  20  19     7.220781786815   142.10098627   211.32006835
 C     61  29  20     2.934739210271    95.57314458   165.47257242
 C     62  61  29     2.894490502821   113.52590913   132.41955149
 C     63  62  61     3.046036887898   101.70311580   359.06462472
 C     64  63  62     2.935590864393   111.75805898     4.88136778
 H     61  29  20     2.061274598855   104.24923093    52.41162940
 H     61  29  20     2.027650604697    28.04609436   331.01097699
 H     62  61  29     2.030114764327   109.28106915    19.25132407
 H     62  61  29     2.081445624954   117.65697459   267.45307901
 H     63  62  61     2.027650604697   110.27822456   238.53940727
 H     63  62  61     2.057459668255   112.49690521   107.53122879
 H     64  63  62     2.079042305492   107.57236342   243.99213956
 H     64  63  62     2.042390967566   113.67348041   128.12511801
 H     65  64  63     2.101168124623   110.53186103   249.26925208
 H     65  64  63     2.053289841976   115.75367821   125.35810391
 C     21  16  14     8.598025477874   124.03284874   180.47489170
 C     76  21  16     2.840504171349    71.87738898   126.48612398
 C     77  76  21     2.859674550050   108.50115344   309.56510770
 C     78  77  76     2.888809698508   105.26852799     5.13341343
 C     76  21  16     2.908459806026    51.65319334   349.88731553
 H     76  21  16     2.132127005678    91.19544487   234.48335040
 H     76  21  16     2.067588388769   164.94267510   351.86686173
 H     77  76  21     2.098957531560   106.25033637   183.12971563
 H     77  76  21     2.082217531386   110.68743136    71.91363387
 H     78  77  76     2.114129792683   108.75754325   254.12665893
 H     78  77  76     1.980970261261   107.04527023   137.34796253
 H     79  78  77     2.023419349367   110.45386977   244.66613179
 H     79  78  77     2.039766572384   111.12534914   126.48342282
 H     80  76  21     2.084617190187   113.22781689   183.15095730
 H     80  76  21     2.032663780471   106.78937142   303.81985074

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     77834
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141512
          la=0 lb=0:  27410 shell pairs
          la=1 lb=0:  24653 shell pairs
          la=1 lb=1:   5621 shell pairs
          la=2 lb=0:   8914 shell pairs
          la=2 lb=1:   3957 shell pairs
          la=2 lb=2:    726 shell pairs
          la=3 lb=0:   4077 shell pairs
          la=3 lb=1:   1757 shell pairs
          la=3 lb=2:    588 shell pairs
          la=3 lb=3:    131 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2879.045771713271 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.6 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            ....   2879.0457717133 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                        ... 4.700e-05
Time for diagonalization                   ...    0.247 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.248 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.820 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 (   1.1 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 (   2.7 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                  ...    46923
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95621
Total number of batches                      ...     1535
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1062
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                  ...   206145
Total number of batches                      ...     3268
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2290
UseSFitting                                  ... on

Time for X-Grid setup             =    4.100 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3666098982   0.000000000000 0.03525906  0.00042698  0.2192828 0.7000
  1  -1170.0188198467  -0.652209948551 0.02705858  0.00034218  0.1626568 0.7000
                               ***Turning on DIIS***
  2  -1170.4024541656  -0.383634318905 0.01964889  0.00022762  0.1208841 0.7000
  3  -1174.8014541558  -4.398999990196 0.04896392  0.00049115  0.0891595 0.0000
  4  -1170.9573977952   3.844056360649 0.00603878  0.00009102  0.0080188 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  -1171.21679704  -0.2593992400  0.001178  0.001178  0.002799  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18619298   0.0306040540  0.000377  0.000485  0.002924  0.000040
  7  -1171.18632427  -0.0001312887  0.000177  0.000349  0.001124  0.000015
  8  -1171.18634437  -0.0000200999  0.000060  0.000059  0.000321  0.000004
  9  -1171.18634568  -0.0000013129  0.000011  0.000012  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.590664973 Eh
New exchange energy                            =   -177.590701796 Eh
Exchange energy change after final integration =     -0.000036824 Eh
Total energy after final integration           =  -1171.186382503 Eh
Final COS-X integration done in                =    40.020 sec

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

Total Energy       :        -1171.18638250 Eh          -31869.60169 eV

Components:
Nuclear Repulsion  :         2879.04577171 Eh           78342.81832 eV
Electronic Energy  :        -4050.23215422 Eh         -110212.42001 eV
One Electron Energy:        -7310.88965857 Eh         -198939.42149 eV
Two Electron Energy:         3260.65750436 Eh           88727.00149 eV
Max COSX asymmetry :            0.00000612 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.05248712 Eh          -63730.48817 eV
Kinetic Energy     :         1170.86610462 Eh           31860.88648 eV
Virial Ratio       :            2.00027354


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

  Last Energy change         ...    3.6448e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0105e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2924e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6104e-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     -11.219250      -305.2913 
   1   2.0000     -11.219147      -305.2885 
   2   2.0000     -11.218267      -305.2646 
   3   2.0000     -11.215105      -305.1785 
   4   2.0000     -11.214555      -305.1636 
   5   2.0000     -11.212539      -305.1087 
   6   2.0000     -11.211829      -305.0894 
   7   2.0000     -11.210856      -305.0629 
   8   2.0000     -11.210789      -305.0611 
   9   2.0000     -11.210176      -305.0444 
  10   2.0000     -11.209476      -305.0254 
  11   2.0000     -11.209380      -305.0227 
  12   2.0000     -11.209340      -305.0216 
  13   2.0000     -11.209010      -305.0127 
  14   2.0000     -11.209000      -305.0124 
  15   2.0000     -11.208288      -304.9930 
  16   2.0000     -11.207929      -304.9833 
  17   2.0000     -11.206484      -304.9439 
  18   2.0000     -11.206375      -304.9410 
  19   2.0000     -11.206125      -304.9342 
  20   2.0000     -11.205579      -304.9193 
  21   2.0000     -11.204889      -304.9005 
  22   2.0000     -11.204867      -304.8999 
  23   2.0000     -11.204742      -304.8965 
  24   2.0000     -11.204549      -304.8913 
  25   2.0000     -11.203910      -304.8739 
  26   2.0000     -11.202762      -304.8426 
  27   2.0000     -11.202236      -304.8283 
  28   2.0000     -11.200767      -304.7884 
  29   2.0000     -11.188871      -304.4647 
  30   2.0000      -1.116729       -30.3877 
  31   2.0000      -1.116009       -30.3682 
  32   2.0000      -1.112613       -30.2757 
  33   2.0000      -1.111402       -30.2428 
  34   2.0000      -1.108003       -30.1503 
  35   2.0000      -1.095395       -29.8072 
  36   2.0000      -0.977523       -26.5998 
  37   2.0000      -0.967988       -26.3403 
  38   2.0000      -0.967564       -26.3287 
  39   2.0000      -0.965823       -26.2814 
  40   2.0000      -0.963507       -26.2184 
  41   2.0000      -0.962517       -26.1914 
  42   2.0000      -0.959543       -26.1105 
  43   2.0000      -0.957880       -26.0652 
  44   2.0000      -0.955991       -26.0138 
  45   2.0000      -0.955602       -26.0033 
  46   2.0000      -0.951533       -25.8925 
  47   2.0000      -0.948328       -25.8053 
  48   2.0000      -0.786179       -21.3930 
  49   2.0000      -0.778576       -21.1861 
  50   2.0000      -0.778045       -21.1717 
  51   2.0000      -0.775686       -21.1075 
  52   2.0000      -0.768031       -20.8992 
  53   2.0000      -0.767561       -20.8864 
  54   2.0000      -0.766748       -20.8643 
  55   2.0000      -0.764428       -20.8012 
  56   2.0000      -0.761608       -20.7244 
  57   2.0000      -0.761347       -20.7173 
  58   2.0000      -0.760732       -20.7006 
  59   2.0000      -0.754542       -20.5321 
  60   2.0000      -0.662586       -18.0299 
  61   2.0000      -0.660046       -17.9608 
  62   2.0000      -0.655065       -17.8252 
  63   2.0000      -0.654250       -17.8031 
  64   2.0000      -0.650348       -17.6969 
  65   2.0000      -0.649567       -17.6756 
  66   2.0000      -0.644377       -17.5344 
  67   2.0000      -0.643419       -17.5083 
  68   2.0000      -0.641378       -17.4528 
  69   2.0000      -0.639182       -17.3930 
  70   2.0000      -0.634425       -17.2636 
  71   2.0000      -0.633681       -17.2433 
  72   2.0000      -0.583156       -15.8685 
  73   2.0000      -0.579366       -15.7653 
  74   2.0000      -0.578693       -15.7470 
  75   2.0000      -0.577490       -15.7143 
  76   2.0000      -0.574351       -15.6289 
  77   2.0000      -0.570365       -15.5204 
  78   2.0000      -0.564201       -15.3527 
  79   2.0000      -0.563112       -15.3230 
  80   2.0000      -0.560575       -15.2540 
  81   2.0000      -0.559300       -15.2193 
  82   2.0000      -0.555348       -15.1118 
  83   2.0000      -0.554930       -15.1004 
  84   2.0000      -0.497098       -13.5267 
  85   2.0000      -0.494765       -13.4633 
  86   2.0000      -0.489724       -13.3261 
  87   2.0000      -0.489335       -13.3155 
  88   2.0000      -0.487907       -13.2766 
  89   2.0000      -0.485450       -13.2098 
  90   2.0000      -0.481968       -13.1150 
  91   2.0000      -0.481667       -13.1068 
  92   2.0000      -0.480257       -13.0685 
  93   2.0000      -0.479233       -13.0406 
  94   2.0000      -0.477811       -13.0019 
  95   2.0000      -0.474814       -12.9204 
  96   2.0000      -0.472667       -12.8619 
  97   2.0000      -0.470079       -12.7915 
  98   2.0000      -0.466550       -12.6955 
  99   2.0000      -0.463663       -12.6169 
 100   2.0000      -0.463074       -12.6009 
 101   2.0000      -0.461141       -12.5483 
 102   2.0000      -0.456847       -12.4314 
 103   2.0000      -0.455049       -12.3825 
 104   2.0000      -0.451812       -12.2944 
 105   2.0000      -0.449913       -12.2427 
 106   2.0000      -0.449267       -12.2252 
 107   2.0000      -0.448618       -12.2075 
 108   2.0000      -0.447002       -12.1635 
 109   2.0000      -0.443055       -12.0561 
 110   2.0000      -0.440604       -11.9894 
 111   2.0000      -0.439861       -11.9692 
 112   2.0000      -0.438833       -11.9413 
 113   2.0000      -0.438423       -11.9301 
 114   2.0000      -0.433081       -11.7847 
 115   2.0000      -0.429495       -11.6871 
 116   2.0000      -0.425736       -11.5849 
 117   2.0000      -0.425389       -11.5754 
 118   2.0000      -0.422766       -11.5041 
 119   2.0000      -0.420478       -11.4418 
 120   0.0000       0.106998         2.9116 
 121   0.0000       0.117614         3.2004 
 122   0.0000       0.122030         3.3206 
 123   0.0000       0.132033         3.5928 
 124   0.0000       0.134963         3.6725 
 125   0.0000       0.140583         3.8255 
 126   0.0000       0.141870         3.8605 
 127   0.0000       0.150687         4.1004 
 128   0.0000       0.152366         4.1461 
 129   0.0000       0.155961         4.2439 
 130   0.0000       0.158384         4.3098 
 131   0.0000       0.160699         4.3728 
 132   0.0000       0.161659         4.3990 
 133   0.0000       0.169726         4.6185 
 134   0.0000       0.172175         4.6851 
 135   0.0000       0.174252         4.7417 
 136   0.0000       0.179751         4.8913 
 137   0.0000       0.180572         4.9136 
 138   0.0000       0.183496         4.9932 
 139   0.0000       0.186546         5.0762 
 140   0.0000       0.186874         5.0851 
 141   0.0000       0.190693         5.1890 
 142   0.0000       0.191667         5.2155 
 143   0.0000       0.192635         5.2419 
 144   0.0000       0.196286         5.3412 
 145   0.0000       0.197636         5.3780 
 146   0.0000       0.200959         5.4684 
 147   0.0000       0.202170         5.5013 
 148   0.0000       0.206032         5.6064 
 149   0.0000       0.206596         5.6218 
 150   0.0000       0.211341         5.7509 
 151   0.0000       0.214445         5.8354 
 152   0.0000       0.219365         5.9692 
 153   0.0000       0.223258         6.0752 
 154   0.0000       0.226053         6.1512 
 155   0.0000       0.227677         6.1954 
 156   0.0000       0.230764         6.2794 
 157   0.0000       0.233237         6.3467 
 158   0.0000       0.235014         6.3950 
 159   0.0000       0.237527         6.4634 
 160   0.0000       0.246044         6.6952 
 161   0.0000       0.247286         6.7290 
 162   0.0000       0.252006         6.8574 
 163   0.0000       0.257316         7.0019 
 164   0.0000       0.260074         7.0770 
 165   0.0000       0.265665         7.2291 
 166   0.0000       0.270992         7.3741 
 167   0.0000       0.272569         7.4170 
 168   0.0000       0.273464         7.4413 
 169   0.0000       0.275772         7.5041 
 170   0.0000       0.277821         7.5599 
 171   0.0000       0.278239         7.5713 
 172   0.0000       0.279594         7.6081 
 173   0.0000       0.280961         7.6453 
 174   0.0000       0.282184         7.6786 
 175   0.0000       0.283109         7.7038 
 176   0.0000       0.285985         7.7821 
 177   0.0000       0.289331         7.8731 
 178   0.0000       0.290984         7.9181 
 179   0.0000       0.293235         7.9793 
 180   0.0000       0.295688         8.0461 
 181   0.0000       0.300035         8.1644 
 182   0.0000       0.301304         8.1989 
 183   0.0000       0.303239         8.2516 
 184   0.0000       0.305279         8.3071 
 185   0.0000       0.306386         8.3372 
 186   0.0000       0.310589         8.4515 
 187   0.0000       0.313092         8.5197 
 188   0.0000       0.314710         8.5637 
 189   0.0000       0.316930         8.6241 
 190   0.0000       0.318957         8.6793 
 191   0.0000       0.321860         8.7583 
 192   0.0000       0.325956         8.8697 
 193   0.0000       0.328090         8.9278 
 194   0.0000       0.332838         9.0570 
 195   0.0000       0.333664         9.0795 
 196   0.0000       0.337783         9.1915 
 197   0.0000       0.340458         9.2643 
 198   0.0000       0.344414         9.3720 
 199   0.0000       0.345526         9.4022 
 200   0.0000       0.346783         9.4364 
 201   0.0000       0.350544         9.5388 
 202   0.0000       0.352289         9.5863 
 203   0.0000       0.356177         9.6921 
 204   0.0000       0.358443         9.7537 
 205   0.0000       0.361620         9.8402 
 206   0.0000       0.362534         9.8651 
 207   0.0000       0.367201         9.9920 
 208   0.0000       0.368613        10.0305 
 209   0.0000       0.371370        10.1055 
 210   0.0000       0.373513        10.1638 
 211   0.0000       0.376218        10.2374 
 212   0.0000       0.379884        10.3372 
 213   0.0000       0.384632        10.4664 
 214   0.0000       0.390150        10.6165 
 215   0.0000       0.393199        10.6995 
 216   0.0000       0.394510        10.7352 
 217   0.0000       0.397539        10.8176 
 218   0.0000       0.406088        11.0502 
 219   0.0000       0.407175        11.0798 
 220   0.0000       0.407605        11.0915 
 221   0.0000       0.410934        11.1821 
 222   0.0000       0.415361        11.3025 
 223   0.0000       0.417486        11.3604 
 224   0.0000       0.419652        11.4193 
 225   0.0000       0.422711        11.5026 
 226   0.0000       0.425973        11.5913 
 227   0.0000       0.434791        11.8313 
 228   0.0000       0.436781        11.8854 
 229   0.0000       0.442863        12.0509 
 230   0.0000       0.445198        12.1145 
 231   0.0000       0.450174        12.2499 
 232   0.0000       0.450939        12.2707 
 233   0.0000       0.456247        12.4151 
 234   0.0000       0.461649        12.5621 
 235   0.0000       0.464356        12.6358 
 236   0.0000       0.466458        12.6930 
 237   0.0000       0.469638        12.7795 
 238   0.0000       0.473110        12.8740 
 239   0.0000       0.478250        13.0138 
 240   0.0000       0.483443        13.1551 
 241   0.0000       0.487000        13.2520 
 242   0.0000       0.488186        13.2842 
 243   0.0000       0.493088        13.4176 
 244   0.0000       0.501377        13.6431 
 245   0.0000       0.505303        13.7500 
 246   0.0000       0.508651        13.8411 
 247   0.0000       0.509118        13.8538 
 248   0.0000       0.515383        14.0243 
 249   0.0000       0.517245        14.0750 
 250   0.0000       0.518490        14.1088 
 251   0.0000       0.521437        14.1890 
 252   0.0000       0.523677        14.2500 
 253   0.0000       0.524814        14.2809 
 254   0.0000       0.525990        14.3129 
 255   0.0000       0.529983        14.4216 
 256   0.0000       0.531580        14.4650 
 257   0.0000       0.532207        14.4821 
 258   0.0000       0.536406        14.5964 
 259   0.0000       0.540521        14.7083 
 260   0.0000       0.541025        14.7220 
 261   0.0000       0.543815        14.7979 
 262   0.0000       0.546343        14.8667 
 263   0.0000       0.550526        14.9806 
 264   0.0000       0.555154        15.1065 
 265   0.0000       0.555527        15.1166 
 266   0.0000       0.558482        15.1971 
 267   0.0000       0.561596        15.2818 
 268   0.0000       0.563799        15.3417 
 269   0.0000       0.565525        15.3887 
 270   0.0000       0.568033        15.4570 
 271   0.0000       0.571783        15.5590 
 272   0.0000       0.573991        15.6191 
 273   0.0000       0.578067        15.7300 
 274   0.0000       0.578387        15.7387 
 275   0.0000       0.580131        15.7862 
 276   0.0000       0.582467        15.8497 
 277   0.0000       0.584303        15.8997 
 278   0.0000       0.586977        15.9725 
 279   0.0000       0.587034        15.9740 
 280   0.0000       0.588229        16.0065 
 281   0.0000       0.590714        16.0741 
 282   0.0000       0.592541        16.1239 
 283   0.0000       0.594197        16.1689 
 284   0.0000       0.597792        16.2667 
 285   0.0000       0.598228        16.2786 
 286   0.0000       0.599933        16.3250 
 287   0.0000       0.601757        16.3746 
 288   0.0000       0.604314        16.4442 
 289   0.0000       0.605310        16.4713 
 290   0.0000       0.608738        16.5646 
 291   0.0000       0.610145        16.6029 
 292   0.0000       0.613066        16.6824 
 293   0.0000       0.613667        16.6987 
 294   0.0000       0.615413        16.7462 
 295   0.0000       0.619676        16.8623 
 296   0.0000       0.621678        16.9167 
 297   0.0000       0.623087        16.9551 
 298   0.0000       0.624389        16.9905 
 299   0.0000       0.625632        17.0243 
 300   0.0000       0.628285        17.0965 
 301   0.0000       0.628705        17.1079 
 302   0.0000       0.631930        17.1957 
 303   0.0000       0.633453        17.2371 
 304   0.0000       0.636406        17.3175 
 305   0.0000       0.639186        17.3931 
 306   0.0000       0.639547        17.4030 
 307   0.0000       0.643180        17.5018 
 308   0.0000       0.645247        17.5581 
 309   0.0000       0.646851        17.6017 
 310   0.0000       0.647998        17.6329 
 311   0.0000       0.653089        17.7714 
 312   0.0000       0.657530        17.8923 
 313   0.0000       0.660356        17.9692 
 314   0.0000       0.661613        18.0034 
 315   0.0000       0.665254        18.1025 
 316   0.0000       0.668369        18.1873 
 317   0.0000       0.672648        18.3037 
 318   0.0000       0.674573        18.3561 
 319   0.0000       0.676132        18.3985 
 320   0.0000       0.680736        18.5238 
 321   0.0000       0.684987        18.6394 
 322   0.0000       0.687759        18.7149 
 323   0.0000       0.689108        18.7516 
 324   0.0000       0.691501        18.8167 
 325   0.0000       0.694834        18.9074 
 326   0.0000       0.697658        18.9842 
 327   0.0000       0.699644        19.0383 
 328   0.0000       0.705275        19.1915 
 329   0.0000       0.707667        19.2566 
 330   0.0000       0.711116        19.3504 
 331   0.0000       0.713623        19.4187 
 332   0.0000       0.717039        19.5116 
 333   0.0000       0.718386        19.5483 
 334   0.0000       0.719977        19.5916 
 335   0.0000       0.721848        19.6425 
 336   0.0000       0.725486        19.7415 
 337   0.0000       0.728456        19.8223 
 338   0.0000       0.730526        19.8786 
 339   0.0000       0.733856        19.9692 
 340   0.0000       0.735528        20.0147 
 341   0.0000       0.737448        20.0670 
 342   0.0000       0.739099        20.1119 
 343   0.0000       0.744442        20.2573 
 344   0.0000       0.748248        20.3609 
 345   0.0000       0.749979        20.4080 
 346   0.0000       0.756189        20.5769 
 347   0.0000       0.757640        20.6164 
 348   0.0000       0.764945        20.8152 
 349   0.0000       0.767482        20.8842 
 350   0.0000       0.769079        20.9277 
 351   0.0000       0.775193        21.0941 
 352   0.0000       0.781859        21.2755 
 353   0.0000       0.791451        21.5365 
 354   0.0000       0.797729        21.7073 
 355   0.0000       0.800882        21.7931 
 356   0.0000       0.805044        21.9064 
 357   0.0000       0.810301        22.0494 
 358   0.0000       0.812100        22.0984 
 359   0.0000       0.814793        22.1716 
 360   0.0000       0.818181        22.2638 
 361   0.0000       0.825898        22.4738 
 362   0.0000       0.826651        22.4943 
 363   0.0000       0.831734        22.6326 
 364   0.0000       0.837269        22.7833 
 365   0.0000       0.842302        22.9202 
 366   0.0000       0.846083        23.0231 
 367   0.0000       0.852984        23.2109 
 368   0.0000       0.856011        23.2932 
 369   0.0000       0.857664        23.3382 
 370   0.0000       0.861256        23.4360 
 371   0.0000       0.864054        23.5121 
 372   0.0000       0.865966        23.5641 
 373   0.0000       0.870345        23.6833 
 374   0.0000       0.874887        23.8069 
 375   0.0000       0.877755        23.8849 
 376   0.0000       0.884132        24.0584 
 377   0.0000       0.887650        24.1542 
 378   0.0000       0.896893        24.4057 
 379   0.0000       0.902057        24.5462 
 380   0.0000       0.906250        24.6603 
 381   0.0000       0.914346        24.8806 
 382   0.0000       0.919072        25.0092 
 383   0.0000       0.924751        25.1638 
 384   0.0000       0.931675        25.3522 
 385   0.0000       0.938173        25.5290 
 386   0.0000       0.940926        25.6039 
 387   0.0000       0.944219        25.6935 
 388   0.0000       0.948561        25.8117 
 389   0.0000       0.955110        25.9899 
 390   0.0000       0.956408        26.0252 
 391   0.0000       0.966713        26.3056 
 392   0.0000       0.969571        26.3834 
 393   0.0000       0.980244        26.6738 
 394   0.0000       0.986592        26.8465 
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 1057   0.0000       4.022507       109.4580 
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 1066   0.0000       4.078612       110.9847 
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 1080   0.0000       4.176775       113.6558 
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 1086   0.0000       4.205686       114.4425 
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 1150   0.0000       4.547456       123.7426 
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 1188   0.0000       4.773318       129.8886 
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 1205   0.0000       4.970480       135.2536 
 1206   0.0000       4.974293       135.3574 
 1207   0.0000       4.978534       135.4728 
 1208   0.0000       4.996577       135.9638 
 1209   0.0000       5.020269       136.6085 
 1210   0.0000       5.041630       137.1897 
 1211   0.0000       5.048035       137.3640 
 1212   0.0000       5.068276       137.9148 
 1213   0.0000       5.073321       138.0521 
 1214   0.0000       5.090465       138.5186 
 1215   0.0000       5.109940       139.0485 
 1216   0.0000       5.110335       139.0593 
 1217   0.0000       5.114446       139.1712 
 1218   0.0000       5.133564       139.6914 
 1219   0.0000       5.143333       139.9572 
 1220   0.0000       5.158035       140.3573 
 1221   0.0000       5.185808       141.1130 
 1222   0.0000       5.188961       141.1988 
 1223   0.0000       5.208647       141.7345 
 1224   0.0000       5.216654       141.9524 
 1225   0.0000       5.224145       142.1562 
 1226   0.0000       5.228706       142.2803 
 1227   0.0000       5.233371       142.4073 
 1228   0.0000       5.233760       142.4179 
 1229   0.0000       5.237367       142.5160 
 1230   0.0000       5.243504       142.6830 
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 1232   0.0000       5.251363       142.8969 
 1233   0.0000       5.255154       143.0000 
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 1235   0.0000       5.272774       143.4795 
 1236   0.0000       5.284330       143.7939 
 1237   0.0000       5.290778       143.9694 
 1238   0.0000       5.300296       144.2284 
 1239   0.0000       5.316004       144.6558 
 1240   0.0000       5.324222       144.8794 
 1241   0.0000       5.325883       144.9247 
 1242   0.0000       5.335136       145.1764 
 1243   0.0000       5.344715       145.4371 
 1244   0.0000       5.357955       145.7974 
 1245   0.0000       5.363620       145.9515 
 1246   0.0000       5.370671       146.1434 
 1247   0.0000       5.384416       146.5174 
 1248   0.0000       5.388173       146.6197 
 1249   0.0000       5.390702       146.6885 
 1250   0.0000       5.396874       146.8564 
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 1252   0.0000       5.419915       147.4834 
 1253   0.0000       5.428513       147.7174 
 1254   0.0000       5.431310       147.7935 
 1255   0.0000       5.439600       148.0190 
 1256   0.0000       5.446724       148.2129 
 1257   0.0000       5.447259       148.2275 
 1258   0.0000       5.488312       149.3446 
 1259   0.0000       5.501360       149.6996 
 1260   0.0000      23.276220       633.3782 
 1261   0.0000      23.289319       633.7346 
 1262   0.0000      23.296484       633.9296 
 1263   0.0000      23.302779       634.1009 
 1264   0.0000      23.356143       635.5530 
 1265   0.0000      23.372110       635.9874 
 1266   0.0000      23.531102       640.3138 
 1267   0.0000      23.569444       641.3572 
 1268   0.0000      23.586355       641.8173 
 1269   0.0000      23.598290       642.1421 
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 1276   0.0000      23.644253       643.3928 
 1277   0.0000      23.655687       643.7040 
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 1280   0.0000      23.683251       644.4540 
 1281   0.0000      23.691139       644.6687 
 1282   0.0000      23.708572       645.1430 
 1283   0.0000      23.709225       645.1608 
 1284   0.0000      23.715815       645.3401 
 1285   0.0000      23.720884       645.4781 
 1286   0.0000      23.733959       645.8338 
 1287   0.0000      23.756942       646.4593 
 1288   0.0000      23.766450       646.7180 
 1289   0.0000      23.853308       649.0815 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.184723
   1 C :   -0.148461
   2 C :   -0.122364
   3 C :   -0.224887
   4 C :   -0.159122
   5 H :    0.084972
   6 H :    0.098101
   7 H :    0.062573
   8 H :    0.087166
   9 H :    0.084697
  10 H :    0.073241
  11 H :    0.101094
  12 H :    0.074590
  13 H :    0.091400
  14 H :    0.090003
  15 C :   -0.197948
  16 C :   -0.140213
  17 C :   -0.180679
  18 C :   -0.128814
  19 C :   -0.162529
  20 H :    0.094814
  21 H :    0.087802
  22 H :    0.097450
  23 H :    0.080655
  24 H :    0.088424
  25 H :    0.081465
  26 H :    0.032561
  27 H :    0.077244
  28 H :    0.098265
  29 H :    0.075160
  30 C :   -0.048386
  31 C :   -0.143906
  32 C :   -0.188685
  33 C :   -0.113923
  34 C :   -0.240980
  35 H :    0.025929
  36 H :    0.067822
  37 H :    0.072740
  38 H :    0.073950
  39 H :    0.078015
  40 H :    0.085066
  41 H :    0.090203
  42 H :    0.074360
  43 H :    0.087852
  44 H :    0.072265
  45 C :   -0.075595
  46 C :   -0.230587
  47 C :   -0.161052
  48 C :   -0.133362
  49 C :   -0.200299
  50 H :    0.073920
  51 H :    0.069579
  52 H :    0.090114
  53 H :    0.079889
  54 H :    0.078989
  55 H :    0.079892
  56 H :    0.077943
  57 H :    0.078349
  58 H :    0.092008
  59 H :    0.079727
  60 C :   -0.191021
  61 C :   -0.189606
  62 C :   -0.115190
  63 C :   -0.205295
  64 C :   -0.145149
  65 H :    0.073319
  66 H :    0.097006
  67 H :    0.073259
  68 H :    0.095565
  69 H :    0.091476
  70 H :    0.080339
  71 H :    0.082764
  72 H :    0.084103
  73 H :    0.068286
  74 H :    0.100252
  75 C :   -0.194382
  76 C :   -0.153786
  77 C :   -0.154457
  78 C :   -0.111167
  79 C :   -0.162180
  80 H :    0.069347
  81 H :    0.089639
  82 H :    0.079708
  83 H :    0.077511
  84 H :    0.072888
  85 H :    0.089699
  86 H :    0.084226
  87 H :    0.042119
  88 H :    0.086766
  89 H :    0.080192
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242832
   1 C :   -0.235611
   2 C :   -0.257645
   3 C :   -0.252914
   4 C :   -0.254246
   5 H :    0.122828
   6 H :    0.119555
   7 H :    0.123001
   8 H :    0.124601
   9 H :    0.119774
  10 H :    0.121913
  11 H :    0.122928
  12 H :    0.122798
  13 H :    0.130539
  14 H :    0.128756
  15 C :   -0.255022
  16 C :   -0.264151
  17 C :   -0.243109
  18 C :   -0.258723
  19 C :   -0.247405
  20 H :    0.123901
  21 H :    0.127698
  22 H :    0.129486
  23 H :    0.127564
  24 H :    0.124981
  25 H :    0.127378
  26 H :    0.128120
  27 H :    0.112785
  28 H :    0.134570
  29 H :    0.130110
  30 C :   -0.247304
  31 C :   -0.264810
  32 C :   -0.225217
  33 C :   -0.238369
  34 C :   -0.240008
  35 H :    0.127398
  36 H :    0.127444
  37 H :    0.130027
  38 H :    0.112539
  39 H :    0.124388
  40 H :    0.120685
  41 H :    0.120160
  42 H :    0.122012
  43 H :    0.109534
  44 H :    0.122174
  45 C :   -0.218294
  46 C :   -0.241487
  47 C :   -0.249733
  48 C :   -0.252665
  49 C :   -0.240975
  50 H :    0.122006
  51 H :    0.122156
  52 H :    0.120270
  53 H :    0.106315
  54 H :    0.125259
  55 H :    0.121939
  56 H :    0.125995
  57 H :    0.122199
  58 H :    0.120590
  59 H :    0.115420
  60 C :   -0.241759
  61 C :   -0.254560
  62 C :   -0.222117
  63 C :   -0.231504
  64 C :   -0.240291
  65 H :    0.118866
  66 H :    0.113994
  67 H :    0.123117
  68 H :    0.120715
  69 H :    0.116062
  70 H :    0.121551
  71 H :    0.118461
  72 H :    0.113106
  73 H :    0.129188
  74 H :    0.114010
  75 C :   -0.261662
  76 C :   -0.255464
  77 C :   -0.239762
  78 C :   -0.232005
  79 C :   -0.225758
  80 H :    0.125382
  81 H :    0.117718
  82 H :    0.126946
  83 H :    0.123155
  84 H :    0.132834
  85 H :    0.113206
  86 H :    0.119421
  87 H :    0.127366
  88 H :    0.120878
  89 H :    0.117629

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770053  s :     2.770053
      pz      :     1.018575  p :     3.030876
      px      :     1.012573
      py      :     0.999728
      dz2     :     0.076010  d :     0.401250
      dxz     :     0.057739
      dyz     :     0.104312
      dx2y2   :     0.103366
      dxy     :     0.059823
      f0      :     0.004862  f :     0.040653
      f+1     :     0.004784
      f-1     :     0.007682
      f+2     :     0.005910
      f-2     :     0.005228
      f+3     :     0.007914
      f-3     :     0.004272
  1 C s       :     2.772252  s :     2.772252
      pz      :     1.011461  p :     3.020139
      px      :     1.010617
      py      :     0.998060
      dz2     :     0.094000  d :     0.400576
      dxz     :     0.078628
      dyz     :     0.067266
      dx2y2   :     0.066348
      dxy     :     0.094335
      f0      :     0.004582  f :     0.042644
      f+1     :     0.007126
      f-1     :     0.006081
      f+2     :     0.008531
      f-2     :     0.005071
      f+3     :     0.003329
      f-3     :     0.007924
  2 C s       :     2.764088  s :     2.764088
      pz      :     1.014532  p :     3.026715
      px      :     1.013278
      py      :     0.998904
      dz2     :     0.069190  d :     0.422782
      dxz     :     0.091001
      dyz     :     0.105290
      dx2y2   :     0.052110
      dxy     :     0.105190
      f0      :     0.007921  f :     0.044061
      f+1     :     0.004720
      f-1     :     0.006234
      f+2     :     0.006298
      f-2     :     0.006778
      f+3     :     0.005527
      f-3     :     0.006583
  3 C s       :     2.773206  s :     2.773206
      pz      :     1.019462  p :     3.031294
      px      :     1.000546
      py      :     1.011285
      dz2     :     0.070794  d :     0.407719
      dxz     :     0.079482
      dyz     :     0.064430
      dx2y2   :     0.105650
      dxy     :     0.087363
      f0      :     0.003620  f :     0.040695
      f+1     :     0.002954
      f-1     :     0.004569
      f+2     :     0.007249
      f-2     :     0.007968
      f+3     :     0.006133
      f-3     :     0.008203
  4 C s       :     2.779915  s :     2.779915
      pz      :     1.008546  p :     3.020483
      px      :     1.010713
      py      :     1.001224
      dz2     :     0.080849  d :     0.412023
      dxz     :     0.089531
      dyz     :     0.065252
      dx2y2   :     0.068277
      dxy     :     0.108114
      f0      :     0.004633  f :     0.041825
      f+1     :     0.006459
      f-1     :     0.005708
      f+2     :     0.004528
      f-2     :     0.006430
      f+3     :     0.007491
      f-3     :     0.006577
  5 H s       :     0.819135  s :     0.819135
      pz      :     0.026077  p :     0.058037
      px      :     0.012522
      py      :     0.019438
  6 H s       :     0.819706  s :     0.819706
      pz      :     0.014185  p :     0.060739
      px      :     0.033266
      py      :     0.013287
  7 H s       :     0.816332  s :     0.816332
      pz      :     0.012382  p :     0.060668
      px      :     0.028587
      py      :     0.019699
  8 H s       :     0.820396  s :     0.820396
      pz      :     0.027209  p :     0.055003
      px      :     0.016915
      py      :     0.010879
  9 H s       :     0.824847  s :     0.824847
      pz      :     0.019148  p :     0.055379
      px      :     0.016730
      py      :     0.019502
 10 H s       :     0.815300  s :     0.815300
      pz      :     0.019074  p :     0.062787
      px      :     0.025989
      py      :     0.017724
 11 H s       :     0.819887  s :     0.819887
      pz      :     0.030810  p :     0.057185
      px      :     0.015263
      py      :     0.011112
 12 H s       :     0.817316  s :     0.817316
      pz      :     0.018925  p :     0.059887
      px      :     0.028147
      py      :     0.012816
 13 H s       :     0.819888  s :     0.819888
      pz      :     0.024491  p :     0.049574
      px      :     0.014251
      py      :     0.010831
 14 H s       :     0.819107  s :     0.819107
      pz      :     0.011066  p :     0.052138
      px      :     0.018300
      py      :     0.022772
 15 C s       :     2.763844  s :     2.763844
      pz      :     0.998626  p :     3.033571
      px      :     1.013654
      py      :     1.021291
      dz2     :     0.058379  d :     0.414392
      dxz     :     0.109004
      dyz     :     0.101494
      dx2y2   :     0.063046
      dxy     :     0.082469
      f0      :     0.006437  f :     0.043216
      f+1     :     0.010117
      f-1     :     0.004102
      f+2     :     0.005523
      f-2     :     0.006390
      f+3     :     0.007592
      f-3     :     0.003054
 16 C s       :     2.763155  s :     2.763155
      pz      :     1.021486  p :     3.035508
      px      :     1.009227
      py      :     1.004796
      dz2     :     0.120632  d :     0.420937
      dxz     :     0.090216
      dyz     :     0.067697
      dx2y2   :     0.076311
      dxy     :     0.066082
      f0      :     0.006035  f :     0.044551
      f+1     :     0.010719
      f-1     :     0.009188
      f+2     :     0.004430
      f-2     :     0.005689
      f+3     :     0.002454
      f-3     :     0.006036
 17 C s       :     2.786181  s :     2.786181
      pz      :     1.005719  p :     3.012416
      px      :     0.999678
      py      :     1.007020
      dz2     :     0.077904  d :     0.403208
      dxz     :     0.093805
      dyz     :     0.094094
      dx2y2   :     0.073930
      dxy     :     0.063474
      f0      :     0.009117  f :     0.041303
      f+1     :     0.007368
      f-1     :     0.005275
      f+2     :     0.004758
      f-2     :     0.005119
      f+3     :     0.004503
      f-3     :     0.005162
 18 C s       :     2.769675  s :     2.769675
      pz      :     1.004146  p :     3.031159
      px      :     1.011804
      py      :     1.015209
      dz2     :     0.089894  d :     0.415103
      dxz     :     0.108767
      dyz     :     0.066352
      dx2y2   :     0.076189
      dxy     :     0.073901
      f0      :     0.008377  f :     0.042786
      f+1     :     0.005892
      f-1     :     0.006425
      f+2     :     0.003666
      f-2     :     0.008114
      f+3     :     0.006307
      f-3     :     0.004004
 19 C s       :     2.782721  s :     2.782721
      pz      :     1.010928  p :     3.010153
      px      :     1.000038
      py      :     0.999187
      dz2     :     0.107863  d :     0.412216
      dxz     :     0.097936
      dyz     :     0.075273
      dx2y2   :     0.052702
      dxy     :     0.078441
      f0      :     0.008805  f :     0.042315
      f+1     :     0.008187
      f-1     :     0.005509
      f+2     :     0.008017
      f-2     :     0.005741
      f+3     :     0.002045
      f-3     :     0.004011
 20 H s       :     0.817305  s :     0.817305
      pz      :     0.020259  p :     0.058794
      px      :     0.014049
      py      :     0.024486
 21 H s       :     0.813873  s :     0.813873
      pz      :     0.019203  p :     0.058429
      px      :     0.018891
      py      :     0.020336
 22 H s       :     0.816176  s :     0.816176
      pz      :     0.011626  p :     0.054339
      px      :     0.011091
      py      :     0.031622
 23 H s       :     0.810951  s :     0.810951
      pz      :     0.014412  p :     0.061485
      px      :     0.028066
      py      :     0.019007
 24 H s       :     0.824438  s :     0.824438
      pz      :     0.015262  p :     0.050580
      px      :     0.011222
      py      :     0.024096
 25 H s       :     0.818173  s :     0.818173
      pz      :     0.013314  p :     0.054449
      px      :     0.026617
      py      :     0.014517
 26 H s       :     0.816096  s :     0.816096
      pz      :     0.022836  p :     0.055784
      px      :     0.018725
      py      :     0.014223
 27 H s       :     0.827172  s :     0.827172
      pz      :     0.013887  p :     0.060043
      px      :     0.015112
      py      :     0.031044
 28 H s       :     0.813610  s :     0.813610
      pz      :     0.011780  p :     0.051821
      px      :     0.024427
      py      :     0.015614
 29 H s       :     0.819404  s :     0.819404
      pz      :     0.012100  p :     0.050486
      px      :     0.010747
      py      :     0.027639
 30 C s       :     2.762123  s :     2.762123
      pz      :     1.012494  p :     3.015745
      px      :     0.978910
      py      :     1.024342
      dz2     :     0.069594  d :     0.424102
      dxz     :     0.059099
      dyz     :     0.080658
      dx2y2   :     0.098380
      dxy     :     0.116371
      f0      :     0.007190  f :     0.045333
      f+1     :     0.002164
      f-1     :     0.003729
      f+2     :     0.007924
      f-2     :     0.005415
      f+3     :     0.011262
      f-3     :     0.007648
 31 C s       :     2.741724  s :     2.741724
      pz      :     1.004371  p :     3.027101
      px      :     0.995873
      py      :     1.026857
      dz2     :     0.049914  d :     0.446131
      dxz     :     0.087870
      dyz     :     0.098519
      dx2y2   :     0.103523
      dxy     :     0.106304
      f0      :     0.004959  f :     0.049854
      f+1     :     0.005292
      f-1     :     0.006179
      f+2     :     0.006908
      f-2     :     0.005215
      f+3     :     0.011861
      f-3     :     0.009440
 32 C s       :     2.777232  s :     2.777232
      pz      :     1.013685  p :     3.015464
      px      :     1.011162
      py      :     0.990617
      dz2     :     0.041741  d :     0.391404
      dxz     :     0.066895
      dyz     :     0.100918
      dx2y2   :     0.089828
      dxy     :     0.092023
      f0      :     0.003291  f :     0.041116
      f+1     :     0.005129
      f-1     :     0.005198
      f+2     :     0.005621
      f-2     :     0.003995
      f+3     :     0.007685
      f-3     :     0.010197
 33 C s       :     2.767153  s :     2.767153
      pz      :     1.021156  p :     3.028453
      px      :     1.004891
      py      :     1.002407
      dz2     :     0.069072  d :     0.401204
      dxz     :     0.072196
      dyz     :     0.062234
      dx2y2   :     0.108606
      dxy     :     0.089096
      f0      :     0.004853  f :     0.041559
      f+1     :     0.002807
      f-1     :     0.003871
      f+2     :     0.007681
      f-2     :     0.006185
      f+3     :     0.007290
      f-3     :     0.008873
 34 C s       :     2.770115  s :     2.770115
      pz      :     1.032307  p :     3.028613
      px      :     1.002308
      py      :     0.993997
      dz2     :     0.035215  d :     0.400420
      dxz     :     0.066404
      dyz     :     0.107689
      dx2y2   :     0.092369
      dxy     :     0.098743
      f0      :     0.002911  f :     0.040860
      f+1     :     0.005981
      f-1     :     0.003875
      f+2     :     0.004354
      f-2     :     0.005597
      f+3     :     0.009197
      f-3     :     0.008944
 35 H s       :     0.810445  s :     0.810445
      pz      :     0.034214  p :     0.062157
      px      :     0.013834
      py      :     0.014109
 36 H s       :     0.820383  s :     0.820383
      pz      :     0.016994  p :     0.052173
      px      :     0.022721
      py      :     0.012459
 37 H s       :     0.816291  s :     0.816291
      pz      :     0.022790  p :     0.053682
      px      :     0.018071
      py      :     0.012821
 38 H s       :     0.816793  s :     0.816793
      pz      :     0.031739  p :     0.070669
      px      :     0.018256
      py      :     0.020673
 39 H s       :     0.819901  s :     0.819901
      pz      :     0.025451  p :     0.055710
      px      :     0.011954
      py      :     0.018305
 40 H s       :     0.821124  s :     0.821124
      pz      :     0.025507  p :     0.058191
      px      :     0.015133
      py      :     0.017550
 41 H s       :     0.820385  s :     0.820385
      pz      :     0.032312  p :     0.059455
      px      :     0.014934
      py      :     0.012208
 42 H s       :     0.816414  s :     0.816414
      pz      :     0.021094  p :     0.061573
      px      :     0.026691
      py      :     0.013788
 43 H s       :     0.822923  s :     0.822923
      pz      :     0.025213  p :     0.067543
      px      :     0.015441
      py      :     0.026889
 44 H s       :     0.825203  s :     0.825203
      pz      :     0.022057  p :     0.052623
      px      :     0.014171
      py      :     0.016394
 45 C s       :     2.785741  s :     2.785741
      pz      :     0.997675  p :     3.029192
      px      :     1.016660
      py      :     1.014857
      dz2     :     0.083523  d :     0.366034
      dxz     :     0.064041
      dyz     :     0.092794
      dx2y2   :     0.086367
      dxy     :     0.039309
      f0      :     0.007264  f :     0.037327
      f+1     :     0.005655
      f-1     :     0.005080
      f+2     :     0.004054
      f-2     :     0.007808
      f+3     :     0.005270
      f-3     :     0.002197
 46 C s       :     2.768130  s :     2.768130
      pz      :     1.002147  p :     3.042069
      px      :     1.029369
      py      :     1.010553
      dz2     :     0.083877  d :     0.391181
      dxz     :     0.095416
      dyz     :     0.065456
      dx2y2   :     0.063117
      dxy     :     0.083314
      f0      :     0.006247  f :     0.040107
      f+1     :     0.005599
      f-1     :     0.006574
      f+2     :     0.006349
      f-2     :     0.004653
      f+3     :     0.005627
      f-3     :     0.005058
 47 C s       :     2.774669  s :     2.774669
      pz      :     1.008934  p :     3.015536
      px      :     0.998966
      py      :     1.007636
      dz2     :     0.083885  d :     0.416566
      dxz     :     0.049499
      dyz     :     0.117868
      dx2y2   :     0.098115
      dxy     :     0.067200
      f0      :     0.006686  f :     0.042961
      f+1     :     0.006105
      f-1     :     0.006176
      f+2     :     0.004530
      f-2     :     0.008390
      f+3     :     0.004616
      f-3     :     0.006457
 48 C s       :     2.764486  s :     2.764486
      pz      :     1.013520  p :     3.023499
      px      :     1.005459
      py      :     1.004520
      dz2     :     0.101925  d :     0.420596
      dxz     :     0.083936
      dyz     :     0.089249
      dx2y2   :     0.060788
      dxy     :     0.084698
      f0      :     0.009338  f :     0.044084
      f+1     :     0.004781
      f-1     :     0.007447
      f+2     :     0.008311
      f-2     :     0.005616
      f+3     :     0.005383
      f-3     :     0.003208
 49 C s       :     2.770346  s :     2.770346
      pz      :     0.996062  p :     3.035245
      px      :     1.028557
      py      :     1.010626
      dz2     :     0.076440  d :     0.395201
      dxz     :     0.096622
      dyz     :     0.083115
      dx2y2   :     0.062985
      dxy     :     0.076039
      f0      :     0.004715  f :     0.040183
      f+1     :     0.006283
      f-1     :     0.007668
      f+2     :     0.006444
      f-2     :     0.005031
      f+3     :     0.002806
      f-3     :     0.007236
 50 H s       :     0.817926  s :     0.817926
      pz      :     0.013508  p :     0.060068
      px      :     0.034589
      py      :     0.011971
 51 H s       :     0.817195  s :     0.817195
      pz      :     0.017653  p :     0.060649
      px      :     0.015405
      py      :     0.027591
 52 H s       :     0.821846  s :     0.821846
      pz      :     0.013179  p :     0.057884
      px      :     0.019606
      py      :     0.025099
 53 H s       :     0.822964  s :     0.822964
      pz      :     0.028826  p :     0.070721
      px      :     0.024207
      py      :     0.017689
 54 H s       :     0.824522  s :     0.824522
      pz      :     0.010235  p :     0.050219
      px      :     0.029440
      py      :     0.010544
 55 H s       :     0.819938  s :     0.819938
      pz      :     0.023584  p :     0.058123
      px      :     0.013395
      py      :     0.021144
 56 H s       :     0.817575  s :     0.817575
      pz      :     0.014629  p :     0.056431
      px      :     0.028741
      py      :     0.013061
 57 H s       :     0.818256  s :     0.818256
      pz      :     0.013568  p :     0.059545
      px      :     0.019250
      py      :     0.026727
 58 H s       :     0.820617  s :     0.820617
      pz      :     0.027506  p :     0.058793
      px      :     0.018951
      py      :     0.012337
 59 H s       :     0.820449  s :     0.820449
      pz      :     0.017306  p :     0.064131
      px      :     0.028077
      py      :     0.018748
 60 C s       :     2.778324  s :     2.778324
      pz      :     0.997515  p :     3.034845
      px      :     1.030805
      py      :     1.006525
      dz2     :     0.103667  d :     0.389878
      dxz     :     0.073053
      dyz     :     0.079418
      dx2y2   :     0.082123
      dxy     :     0.051617
      f0      :     0.006210  f :     0.038712
      f+1     :     0.006707
      f-1     :     0.007167
      f+2     :     0.005134
      f-2     :     0.007467
      f+3     :     0.004195
      f-3     :     0.001832
 61 C s       :     2.773126  s :     2.773126
      pz      :     0.990182  p :     3.037026
      px      :     1.030897
      py      :     1.015948
      dz2     :     0.073500  d :     0.404349
      dxz     :     0.080039
      dyz     :     0.110650
      dx2y2   :     0.067777
      dxy     :     0.072382
      f0      :     0.007055  f :     0.040058
      f+1     :     0.004607
      f-1     :     0.006441
      f+2     :     0.004610
      f-2     :     0.005780
      f+3     :     0.003472
      f-3     :     0.008092
 62 C s       :     2.787826  s :     2.787826
      pz      :     0.988783  p :     3.029364
      px      :     1.021604
      py      :     1.018976
      dz2     :     0.087566  d :     0.366960
      dxz     :     0.059840
      dyz     :     0.070921
      dx2y2   :     0.089821
      dxy     :     0.058811
      f0      :     0.006953  f :     0.037968
      f+1     :     0.005832
      f-1     :     0.006938
      f+2     :     0.003540
      f-2     :     0.004481
      f+3     :     0.005503
      f-3     :     0.004720
 63 C s       :     2.792948  s :     2.792948
      pz      :     0.985422  p :     3.027732
      px      :     1.030307
      py      :     1.012003
      dz2     :     0.087808  d :     0.374846
      dxz     :     0.071916
      dyz     :     0.088011
      dx2y2   :     0.071112
      dxy     :     0.056000
      f0      :     0.005387  f :     0.035978
      f+1     :     0.005336
      f-1     :     0.007003
      f+2     :     0.005306
      f-2     :     0.005140
      f+3     :     0.005034
      f-3     :     0.002774
 64 C s       :     2.786843  s :     2.786843
      pz      :     1.005685  p :     3.033200
      px      :     1.012907
      py      :     1.014608
      dz2     :     0.051843  d :     0.381252
      dxz     :     0.101012
      dyz     :     0.088250
      dx2y2   :     0.068303
      dxy     :     0.071845
      f0      :     0.007396  f :     0.038996
      f+1     :     0.004010
      f-1     :     0.006050
      f+2     :     0.006399
      f-2     :     0.004975
      f+3     :     0.003213
      f-3     :     0.006954
 65 H s       :     0.821497  s :     0.821497
      pz      :     0.012763  p :     0.059636
      px      :     0.017117
      py      :     0.029756
 66 H s       :     0.822466  s :     0.822466
      pz      :     0.013516  p :     0.063539
      px      :     0.033986
      py      :     0.016037
 67 H s       :     0.814572  s :     0.814572
      pz      :     0.017236  p :     0.062311
      px      :     0.027422
      py      :     0.017654
 68 H s       :     0.821053  s :     0.821053
      pz      :     0.025287  p :     0.058233
      px      :     0.016111
      py      :     0.016834
 69 H s       :     0.821769  s :     0.821769
      pz      :     0.015960  p :     0.062169
      px      :     0.018151
      py      :     0.028058
 70 H s       :     0.818376  s :     0.818376
      pz      :     0.014718  p :     0.060073
      px      :     0.033343
      py      :     0.012012
 71 H s       :     0.823360  s :     0.823360
      pz      :     0.014946  p :     0.058179
      px      :     0.017825
      py      :     0.025407
 72 H s       :     0.825538  s :     0.825538
      pz      :     0.016016  p :     0.061356
      px      :     0.031828
      py      :     0.013513
 73 H s       :     0.814083  s :     0.814083
      pz      :     0.016325  p :     0.056730
      px      :     0.027600
      py      :     0.012804
 74 H s       :     0.825532  s :     0.825532
      pz      :     0.021187  p :     0.060458
      px      :     0.020140
      py      :     0.019131
 75 C s       :     2.770770  s :     2.770770
      pz      :     0.987314  p :     3.020855
      px      :     1.018978
      py      :     1.014563
      dz2     :     0.072745  d :     0.427350
      dxz     :     0.097500
      dyz     :     0.109831
      dx2y2   :     0.060110
      dxy     :     0.087164
      f0      :     0.004965  f :     0.042687
      f+1     :     0.006218
      f-1     :     0.008710
      f+2     :     0.005622
      f-2     :     0.005759
      f+3     :     0.004324
      f-3     :     0.007089
 76 C s       :     2.764499  s :     2.764499
      pz      :     1.008323  p :     3.017986
      px      :     1.010706
      py      :     0.998958
      dz2     :     0.100073  d :     0.428387
      dxz     :     0.100510
      dyz     :     0.086149
      dx2y2   :     0.075766
      dxy     :     0.065890
      f0      :     0.007910  f :     0.044591
      f+1     :     0.005484
      f-1     :     0.009068
      f+2     :     0.008470
      f-2     :     0.005600
      f+3     :     0.005508
      f-3     :     0.002551
 77 C s       :     2.762295  s :     2.762295
      pz      :     1.015462  p :     3.030189
      px      :     1.004139
      py      :     1.010588
      dz2     :     0.083170  d :     0.403919
      dxz     :     0.049919
      dyz     :     0.115657
      dx2y2   :     0.086985
      dxy     :     0.068188
      f0      :     0.008139  f :     0.043359
      f+1     :     0.007501
      f-1     :     0.005577
      f+2     :     0.004978
      f-2     :     0.005842
      f+3     :     0.003580
      f-3     :     0.007743
 78 C s       :     2.765673  s :     2.765673
      pz      :     1.002339  p :     3.025584
      px      :     1.016024
      py      :     1.007221
      dz2     :     0.083764  d :     0.400122
      dxz     :     0.096310
      dyz     :     0.058956
      dx2y2   :     0.068884
      dxy     :     0.092208
      f0      :     0.005964  f :     0.040626
      f+1     :     0.005814
      f-1     :     0.006194
      f+2     :     0.006425
      f-2     :     0.004892
      f+3     :     0.006235
      f-3     :     0.005102
 79 C s       :     2.777749  s :     2.777749
      pz      :     1.003009  p :     3.025789
      px      :     1.014896
      py      :     1.007885
      dz2     :     0.086906  d :     0.382460
      dxz     :     0.073701
      dyz     :     0.080478
      dx2y2   :     0.096417
      dxy     :     0.044958
      f0      :     0.007113  f :     0.039759
      f+1     :     0.006614
      f-1     :     0.004967
      f+2     :     0.006007
      f-2     :     0.007110
      f+3     :     0.002805
      f-3     :     0.005143
 80 H s       :     0.821710  s :     0.821710
      pz      :     0.015462  p :     0.052908
      px      :     0.020153
      py      :     0.017292
 81 H s       :     0.822716  s :     0.822716
      pz      :     0.026647  p :     0.059566
      px      :     0.016664
      py      :     0.016254
 82 H s       :     0.817833  s :     0.817833
      pz      :     0.017192  p :     0.055221
      px      :     0.026099
      py      :     0.011930
 83 H s       :     0.820711  s :     0.820711
      pz      :     0.011413  p :     0.056134
      px      :     0.016355
      py      :     0.028366
 84 H s       :     0.813608  s :     0.813608
      pz      :     0.011265  p :     0.053558
      px      :     0.028431
      py      :     0.013862
 85 H s       :     0.820832  s :     0.820832
      pz      :     0.023842  p :     0.065962
      px      :     0.014850
      py      :     0.027270
 86 H s       :     0.818769  s :     0.818769
      pz      :     0.014585  p :     0.061810
      px      :     0.019968
      py      :     0.027258
 87 H s       :     0.809749  s :     0.809749
      pz      :     0.027047  p :     0.062885
      px      :     0.022884
      py      :     0.012953
 88 H s       :     0.822379  s :     0.822379
      pz      :     0.015086  p :     0.056743
      px      :     0.011249
      py      :     0.030408
 89 H s       :     0.820918  s :     0.820918
      pz      :     0.013584  p :     0.061454
      px      :     0.031912
      py      :     0.015957


                      *****************************
                      * 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      6.1847     6.0000    -0.1847     3.8960     3.8960    -0.0000
  1 C      6.1485     6.0000    -0.1485     3.9346     3.9346    -0.0000
  2 C      6.1224     6.0000    -0.1224     3.8643     3.8643     0.0000
  3 C      6.2249     6.0000    -0.2249     3.8988     3.8988     0.0000
  4 C      6.1591     6.0000    -0.1591     3.8960     3.8960    -0.0000
  5 H      0.9150     1.0000     0.0850     0.9735     0.9735    -0.0000
  6 H      0.9019     1.0000     0.0981     0.9713     0.9713    -0.0000
  7 H      0.9374     1.0000     0.0626     0.9897     0.9897     0.0000
  8 H      0.9128     1.0000     0.0872     0.9746     0.9746    -0.0000
  9 H      0.9153     1.0000     0.0847     0.9693     0.9693     0.0000
 10 H      0.9268     1.0000     0.0732     0.9769     0.9769    -0.0000
 11 H      0.8989     1.0000     0.1011     0.9779     0.9779     0.0000
 12 H      0.9254     1.0000     0.0746     0.9704     0.9704     0.0000
 13 H      0.9086     1.0000     0.0914     0.9703     0.9703    -0.0000
 14 H      0.9100     1.0000     0.0900     0.9680     0.9680    -0.0000
 15 C      6.1979     6.0000    -0.1979     3.9166     3.9166    -0.0000
 16 C      6.1402     6.0000    -0.1402     3.8575     3.8575    -0.0000
 17 C      6.1807     6.0000    -0.1807     3.9080     3.9080    -0.0000
 18 C      6.1288     6.0000    -0.1288     3.8747     3.8747     0.0000
 19 C      6.1625     6.0000    -0.1625     3.8906     3.8906     0.0000
 20 H      0.9052     1.0000     0.0948     0.9702     0.9702    -0.0000
 21 H      0.9122     1.0000     0.0878     0.9772     0.9772    -0.0000
 22 H      0.9026     1.0000     0.0974     0.9708     0.9708     0.0000
 23 H      0.9193     1.0000     0.0807     0.9824     0.9824    -0.0000
 24 H      0.9116     1.0000     0.0884     0.9691     0.9691    -0.0000
 25 H      0.9185     1.0000     0.0815     0.9713     0.9713    -0.0000
 26 H      0.9674     1.0000     0.0326     1.0145     1.0145     0.0000
 27 H      0.9228     1.0000     0.0772     0.9747     0.9747     0.0000
 28 H      0.9017     1.0000     0.0983     0.9696     0.9696     0.0000
 29 H      0.9248     1.0000     0.0752     0.9801     0.9801    -0.0000
 30 C      6.0484     6.0000    -0.0484     3.8101     3.8101     0.0000
 31 C      6.1439     6.0000    -0.1439     3.9092     3.9092    -0.0000
 32 C      6.1887     6.0000    -0.1887     3.9259     3.9259    -0.0000
 33 C      6.1139     6.0000    -0.1139     3.8752     3.8752    -0.0000
 34 C      6.2410     6.0000    -0.2410     3.9021     3.9021     0.0000
 35 H      0.9741     1.0000     0.0259     1.0254     1.0254     0.0000
 36 H      0.9322     1.0000     0.0678     0.9801     0.9801     0.0000
 37 H      0.9273     1.0000     0.0727     0.9717     0.9717     0.0000
 38 H      0.9260     1.0000     0.0740     0.9760     0.9760     0.0000
 39 H      0.9220     1.0000     0.0780     0.9796     0.9796     0.0000
 40 H      0.9149     1.0000     0.0851     0.9736     0.9736    -0.0000
 41 H      0.9098     1.0000     0.0902     0.9743     0.9743     0.0000
 42 H      0.9256     1.0000     0.0744     0.9789     0.9789    -0.0000
 43 H      0.9121     1.0000     0.0879     0.9778     0.9778     0.0000
 44 H      0.9277     1.0000     0.0723     0.9691     0.9691    -0.0000
 45 C      6.0756     6.0000    -0.0756     3.8557     3.8557    -0.0000
 46 C      6.2306     6.0000    -0.2306     3.8887     3.8887     0.0000
 47 C      6.1611     6.0000    -0.1611     3.8862     3.8862     0.0000
 48 C      6.1334     6.0000    -0.1334     3.8841     3.8841    -0.0000
 49 C      6.2003     6.0000    -0.2003     3.9233     3.9233    -0.0000
 50 H      0.9261     1.0000     0.0739     0.9913     0.9913    -0.0000
 51 H      0.9304     1.0000     0.0696     0.9921     0.9921    -0.0000
 52 H      0.9099     1.0000     0.0901     0.9726     0.9726     0.0000
 53 H      0.9201     1.0000     0.0799     0.9737     0.9737     0.0000
 54 H      0.9210     1.0000     0.0790     0.9722     0.9722     0.0000
 55 H      0.9201     1.0000     0.0799     0.9743     0.9743    -0.0000
 56 H      0.9221     1.0000     0.0779     0.9786     0.9786    -0.0000
 57 H      0.9217     1.0000     0.0783     0.9750     0.9750    -0.0000
 58 H      0.9080     1.0000     0.0920     0.9719     0.9719    -0.0000
 59 H      0.9203     1.0000     0.0797     0.9769     0.9769    -0.0000
 60 C      6.1910     6.0000    -0.1910     3.8809     3.8809    -0.0000
 61 C      6.1896     6.0000    -0.1896     3.8827     3.8827     0.0000
 62 C      6.1152     6.0000    -0.1152     3.8900     3.8900     0.0000
 63 C      6.2053     6.0000    -0.2053     3.9041     3.9041     0.0000
 64 C      6.1451     6.0000    -0.1451     3.8599     3.8599    -0.0000
 65 H      0.9267     1.0000     0.0733     0.9773     0.9773    -0.0000
 66 H      0.9030     1.0000     0.0970     0.9736     0.9736    -0.0000
 67 H      0.9267     1.0000     0.0733     0.9778     0.9778    -0.0000
 68 H      0.9044     1.0000     0.0956     0.9706     0.9706     0.0000
 69 H      0.9085     1.0000     0.0915     0.9781     0.9781     0.0000
 70 H      0.9197     1.0000     0.0803     0.9794     0.9794     0.0000
 71 H      0.9172     1.0000     0.0828     0.9718     0.9718     0.0000
 72 H      0.9159     1.0000     0.0841     0.9778     0.9778    -0.0000
 73 H      0.9317     1.0000     0.0683     0.9758     0.9758    -0.0000
 74 H      0.8997     1.0000     0.1003     0.9712     0.9712    -0.0000
 75 C      6.1944     6.0000    -0.1944     3.8724     3.8724    -0.0000
 76 C      6.1538     6.0000    -0.1538     3.9024     3.9024    -0.0000
 77 C      6.1545     6.0000    -0.1545     3.9049     3.9049    -0.0000
 78 C      6.1112     6.0000    -0.1112     3.8874     3.8874     0.0000
 79 C      6.1622     6.0000    -0.1622     3.9078     3.9078    -0.0000
 80 H      0.9307     1.0000     0.0693     0.9708     0.9708    -0.0000
 81 H      0.9104     1.0000     0.0896     0.9705     0.9705    -0.0000
 82 H      0.9203     1.0000     0.0797     0.9749     0.9749    -0.0000
 83 H      0.9225     1.0000     0.0775     0.9726     0.9726    -0.0000
 84 H      0.9271     1.0000     0.0729     0.9763     0.9763    -0.0000
 85 H      0.9103     1.0000     0.0897     0.9753     0.9753    -0.0000
 86 H      0.9158     1.0000     0.0842     0.9763     0.9763     0.0000
 87 H      0.9579     1.0000     0.0421     1.0018     1.0018     0.0000
 88 H      0.9132     1.0000     0.0868     0.9802     0.9802    -0.0000
 89 H      0.9198     1.0000     0.0802     0.9761     0.9761    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9818 B(  0-C ,  4-C ) :   0.9733 B(  0-C ,  5-H ) :   0.9907 
B(  0-C ,  6-H ) :   0.9874 B(  1-C ,  2-C ) :   0.9835 B(  1-C ,  7-H ) :   0.9942 
B(  1-C ,  8-H ) :   0.9872 B(  2-C ,  3-C ) :   0.9619 B(  2-C ,  9-H ) :   0.9805 
B(  2-C , 10-H ) :   0.9944 B(  3-C ,  4-C ) :   0.9745 B(  3-C , 11-H ) :   0.9847 
B(  3-C , 12-H ) :   0.9973 B(  4-C , 13-H ) :   0.9871 B(  4-C , 14-H ) :   0.9870 
B( 15-C , 16-C ) :   0.9769 B( 15-C , 19-C ) :   0.9736 B( 15-C , 20-H ) :   0.9948 
B( 15-C , 21-H ) :   0.9888 B( 16-C , 17-C ) :   0.9614 B( 16-C , 22-H ) :   0.9826 
B( 16-C , 23-H ) :   1.0012 B( 17-C , 18-C ) :   0.9731 B( 17-C , 24-H ) :   0.9928 
B( 17-C , 25-H ) :   0.9949 B( 18-C , 19-C ) :   0.9693 B( 18-C , 26-H ) :   0.9990 
B( 18-C , 27-H ) :   0.9877 B( 19-C , 28-H ) :   0.9953 B( 19-C , 29-H ) :   0.9913 
B( 30-C , 31-C ) :   0.9623 B( 30-C , 34-C ) :   0.9425 B( 30-C , 35-H ) :   1.0012 
B( 30-C , 36-H ) :   0.9888 B( 31-C , 32-C ) :   0.9738 B( 31-C , 37-H ) :   0.9925 
B( 31-C , 38-H ) :   0.9989 B( 32-C , 33-C ) :   0.9803 B( 32-C , 39-H ) :   0.9928 
B( 32-C , 40-H ) :   0.9912 B( 33-C , 34-C ) :   0.9597 B( 33-C , 41-H ) :   0.9889 
B( 33-C , 42-H ) :   0.9987 B( 34-C , 43-H ) :   0.9946 B( 34-C , 44-H ) :   0.9975 
B( 45-C , 46-C ) :   0.9587 B( 45-C , 49-C ) :   0.9638 B( 45-C , 50-H ) :   0.9913 
B( 45-C , 51-H ) :   0.9924 B( 46-C , 47-C ) :   0.9605 B( 46-C , 52-H ) :   0.9916 
B( 46-C , 53-H ) :   0.9969 B( 47-C , 48-C ) :   0.9741 B( 47-C , 54-H ) :   0.9932 
B( 47-C , 55-H ) :   0.9960 B( 48-C , 49-C ) :   0.9712 B( 48-C , 56-H ) :   0.9925 
B( 48-C , 57-H ) :   0.9968 B( 49-C , 58-H ) :   0.9923 B( 49-C , 59-H ) :   0.9999 
B( 60-C , 61-C ) :   0.9543 B( 60-C , 64-C ) :   0.9570 B( 60-C , 65-H ) :   0.9960 
B( 60-C , 66-H ) :   0.9963 B( 61-C , 62-C ) :   0.9694 B( 61-C , 67-H ) :   1.0029 
B( 61-C , 68-H ) :   0.9870 B( 62-C , 63-C ) :   0.9744 B( 62-C , 69-H ) :   0.9880 
B( 62-C , 70-H ) :   0.9897 B( 63-C , 64-C ) :   0.9673 B( 63-C , 71-H ) :   0.9939 
B( 63-C , 72-H ) :   0.9924 B( 64-C , 73-H ) :   0.9994 B( 64-C , 74-H ) :   0.9826 
B( 75-C , 76-C ) :   0.9657 B( 75-C , 79-C ) :   0.9707 B( 75-C , 80-H ) :   0.9973 
B( 75-C , 81-H ) :   0.9911 B( 76-C , 77-C ) :   0.9811 B( 76-C , 82-H ) :   0.9886 
B( 76-C , 83-H ) :   0.9977 B( 77-C , 78-C ) :   0.9609 B( 77-C , 84-H ) :   0.9910 
B( 77-C , 85-H ) :   0.9891 B( 78-C , 79-C ) :   0.9744 B( 78-C , 86-H ) :   0.9907 
B( 78-C , 87-H ) :   1.0134 B( 79-C , 88-H ) :   0.9845 B( 79-C , 89-H ) :   0.9951 


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

Total SCF time: 0 days 0 hours 3 min 42 sec 

Total time                  ....     222.861 sec
Sum of individual times     ....     218.977 sec  ( 98.3%)

Fock matrix formation       ....     205.738 sec  ( 92.3%)
  Split-RI-J                ....      19.072 sec  (  9.3% of F)
  Chain of spheres X        ....     185.751 sec  ( 90.3% of F)
Diagonalization             ....       2.057 sec  (  0.9%)
Density matrix formation    ....       0.301 sec  (  0.1%)
Population analysis         ....       0.512 sec  (  0.2%)
Initial guess               ....       1.842 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.673 sec  (  0.8%)
SOSCF solution              ....       1.933 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 283.0 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.846 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 (    1.645 sec)
  Aux angular momentum 1               ... done (    2.562 sec)
  Aux angular momentum 2               ... done (    2.678 sec)
  Aux angular momentum 3               ... done (    1.772 sec)
  Aux angular momentum 4               ... done (    0.735 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.760 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 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     0.775 sec

IA-Transformation
Memory available                       ... 4225 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     5.890 sec

  Phase 2 completed in     7.315 sec
RI-Integral transformation completed in    17.083 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 =  1250.895 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064163297 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                  ...    24166
Total number of batches                      ...      425
Average number of points per batch           ...       56
Average number of grid points per atom       ...      269

Memory available               ... 4112.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6473e-01 (   8.6 sec)
     CP-SCF ITERATION   1:   3.5124e-02 (   8.6 sec)
     CP-SCF ITERATION   2:   7.7021e-03 (   8.7 sec)
     CP-SCF ITERATION   3:   1.5044e-03 (   8.7 sec)
     CP-SCF ITERATION   4:   4.4659e-04 (   8.8 sec)
     CP-SCF ITERATION   5:   9.2910e-05 (   8.7 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                  ...   406034
Total number of batches                      ...     6392
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4511
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 :   -0.192349
   1 C :   -0.155958
   2 C :   -0.130986
   3 C :   -0.232443
   4 C :   -0.167452
   5 H :    0.088921
   6 H :    0.101878
   7 H :    0.066291
   8 H :    0.090999
   9 H :    0.088677
  10 H :    0.077683
  11 H :    0.104905
  12 H :    0.078537
  13 H :    0.095217
  14 H :    0.094109
  15 C :   -0.205106
  16 C :   -0.148647
  17 C :   -0.189700
  18 C :   -0.136386
  19 C :   -0.170185
  20 H :    0.098824
  21 H :    0.091543
  22 H :    0.101574
  23 H :    0.084542
  24 H :    0.092584
  25 H :    0.085485
  26 H :    0.036886
  27 H :    0.080958
  28 H :    0.102055
  29 H :    0.079100
  30 C :   -0.055463
  31 C :   -0.151824
  32 C :   -0.196551
  33 C :   -0.121200
  34 C :   -0.248802
  35 H :    0.028962
  36 H :    0.072084
  37 H :    0.076610
  38 H :    0.078010
  39 H :    0.081796
  40 H :    0.088901
  41 H :    0.093930
  42 H :    0.078213
  43 H :    0.091539
  44 H :    0.076155
  45 C :   -0.082971
  46 C :   -0.237160
  47 C :   -0.169392
  48 C :   -0.140554
  49 C :   -0.208458
  50 H :    0.078039
  51 H :    0.073103
  52 H :    0.093935
  53 H :    0.083506
  54 H :    0.082736
  55 H :    0.083740
  56 H :    0.081711
  57 H :    0.082183
  58 H :    0.095674
  59 H :    0.083522
  60 C :   -0.198284
  61 C :   -0.196789
  62 C :   -0.123087
  63 C :   -0.212647
  64 C :   -0.152658
  65 H :    0.076967
  66 H :    0.100601
  67 H :    0.076914
  68 H :    0.099351
  69 H :    0.095334
  70 H :    0.084003
  71 H :    0.086524
  72 H :    0.087780
  73 H :    0.072058
  74 H :    0.103949
  75 C :   -0.202160
  76 C :   -0.161425
  77 C :   -0.161911
  78 C :   -0.118924
  79 C :   -0.169617
  80 H :    0.073220
  81 H :    0.093329
  82 H :    0.083530
  83 H :    0.081284
  84 H :    0.076761
  85 H :    0.093565
  86 H :    0.088411
  87 H :    0.045822
  88 H :    0.090574
  89 H :    0.083997
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246274
   1 C :   -0.239130
   2 C :   -0.260730
   3 C :   -0.256515
   4 C :   -0.257811
   5 H :    0.124513
   6 H :    0.121289
   7 H :    0.124613
   8 H :    0.126359
   9 H :    0.121498
  10 H :    0.123518
  11 H :    0.124741
  12 H :    0.124364
  13 H :    0.132287
  14 H :    0.130496
  15 C :   -0.258182
  16 C :   -0.267165
  17 C :   -0.247093
  18 C :   -0.261676
  19 C :   -0.251174
  20 H :    0.125612
  21 H :    0.129376
  22 H :    0.131263
  23 H :    0.129128
  24 H :    0.126804
  25 H :    0.129074
  26 H :    0.129846
  27 H :    0.114495
  28 H :    0.136244
  29 H :    0.131866
  30 C :   -0.250584
  31 C :   -0.267080
  32 C :   -0.229184
  33 C :   -0.241492
  34 C :   -0.243682
  35 H :    0.128869
  36 H :    0.129100
  37 H :    0.131516
  38 H :    0.114094
  39 H :    0.126089
  40 H :    0.122409
  41 H :    0.121909
  42 H :    0.123635
  43 H :    0.111264
  44 H :    0.123782
  45 C :   -0.222098
  46 C :   -0.244753
  47 C :   -0.253260
  48 C :   -0.255616
  49 C :   -0.244363
  50 H :    0.123808
  51 H :    0.123866
  52 H :    0.122006
  53 H :    0.107958
  54 H :    0.126947
  55 H :    0.123609
  56 H :    0.127642
  57 H :    0.123819
  58 H :    0.122307
  59 H :    0.117093
  60 C :   -0.245217
  61 C :   -0.257671
  62 C :   -0.225666
  63 C :   -0.235318
  64 C :   -0.243782
  65 H :    0.120518
  66 H :    0.115726
  67 H :    0.124631
  68 H :    0.122511
  69 H :    0.117929
  70 H :    0.123293
  71 H :    0.120234
  72 H :    0.114930
  73 H :    0.130749
  74 H :    0.115928
  75 C :   -0.265072
  76 C :   -0.258627
  77 C :   -0.242986
  78 C :   -0.235200
  79 C :   -0.229448
  80 H :    0.126956
  81 H :    0.119415
  82 H :    0.128593
  83 H :    0.124769
  84 H :    0.134401
  85 H :    0.114908
  86 H :    0.121143
  87 H :    0.129066
  88 H :    0.122712
  89 H :    0.119328

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768311  s :     2.768311
      pz      :     1.009862  p :     3.004583
      px      :     1.004243
      py      :     0.990478
      dz2     :     0.081056  d :     0.426871
      dxz     :     0.063530
      dyz     :     0.108948
      dx2y2   :     0.108280
      dxy     :     0.065057
      f0      :     0.005622  f :     0.046509
      f+1     :     0.005644
      f-1     :     0.008516
      f+2     :     0.006884
      f-2     :     0.006034
      f+3     :     0.008734
      f-3     :     0.005076
  1 C s       :     2.770555  s :     2.770555
      pz      :     1.002995  p :     2.994155
      px      :     1.002436
      py      :     0.988724
      dz2     :     0.098699  d :     0.425965
      dxz     :     0.084095
      dyz     :     0.072461
      dx2y2   :     0.071650
      dxy     :     0.099060
      f0      :     0.005381  f :     0.048456
      f+1     :     0.008138
      f-1     :     0.006848
      f+2     :     0.009291
      f-2     :     0.005908
      f+3     :     0.004140
      f-3     :     0.008750
  2 C s       :     2.762328  s :     2.762328
      pz      :     1.005493  p :     3.000538
      px      :     1.004874
      py      :     0.990171
      dz2     :     0.074007  d :     0.447885
      dxz     :     0.096337
      dyz     :     0.110105
      dx2y2   :     0.057492
      dxy     :     0.109943
      f0      :     0.008659  f :     0.049980
      f+1     :     0.005587
      f-1     :     0.007020
      f+2     :     0.007151
      f-2     :     0.007970
      f+3     :     0.006285
      f-3     :     0.007307
  3 C s       :     2.771483  s :     2.771483
      pz      :     1.011689  p :     3.005064
      px      :     0.992247
      py      :     1.001128
      dz2     :     0.076110  d :     0.433387
      dxz     :     0.084963
      dyz     :     0.069721
      dx2y2   :     0.109849
      dxy     :     0.092742
      f0      :     0.004486  f :     0.046581
      f+1     :     0.003817
      f-1     :     0.005330
      f+2     :     0.008005
      f-2     :     0.008769
      f+3     :     0.007178
      f-3     :     0.008995
  4 C s       :     2.778216  s :     2.778216
      pz      :     1.000093  p :     2.994562
      px      :     1.001702
      py      :     0.992767
      dz2     :     0.085862  d :     0.437335
      dxz     :     0.094746
      dyz     :     0.070404
      dx2y2   :     0.073093
      dxy     :     0.113228
      f0      :     0.005396  f :     0.047698
      f+1     :     0.007445
      f-1     :     0.006454
      f+2     :     0.005267
      f-2     :     0.007394
      f+3     :     0.008380
      f-3     :     0.007363
  5 H s       :     0.811779  s :     0.811779
      pz      :     0.028474  p :     0.063708
      px      :     0.013874
      py      :     0.021360
  6 H s       :     0.812402  s :     0.812402
      pz      :     0.015604  p :     0.066309
      px      :     0.036060
      py      :     0.014646
  7 H s       :     0.809072  s :     0.809072
      pz      :     0.013753  p :     0.066315
      px      :     0.031037
      py      :     0.021526
  8 H s       :     0.813140  s :     0.813140
      pz      :     0.029672  p :     0.060500
      px      :     0.018594
      py      :     0.012234
  9 H s       :     0.817490  s :     0.817490
      pz      :     0.021088  p :     0.061012
      px      :     0.018450
      py      :     0.021475
 10 H s       :     0.807940  s :     0.807940
      pz      :     0.020764  p :     0.068542
      px      :     0.028259
      py      :     0.019519
 11 H s       :     0.812586  s :     0.812586
      pz      :     0.033340  p :     0.062673
      px      :     0.016834
      py      :     0.012499
 12 H s       :     0.809919  s :     0.809919
      pz      :     0.020567  p :     0.065716
      px      :     0.030901
      py      :     0.014249
 13 H s       :     0.812533  s :     0.812533
      pz      :     0.026870  p :     0.055179
      px      :     0.015954
      py      :     0.012356
 14 H s       :     0.811784  s :     0.811784
      pz      :     0.012475  p :     0.057720
      px      :     0.020151
      py      :     0.025094
 15 C s       :     2.762095  s :     2.762095
      pz      :     0.989817  p :     3.006945
      px      :     1.003980
      py      :     1.013148
      dz2     :     0.063436  d :     0.439986
      dxz     :     0.114387
      dyz     :     0.106507
      dx2y2   :     0.068106
      dxy     :     0.087550
      f0      :     0.007172  f :     0.049156
      f+1     :     0.010908
      f-1     :     0.004836
      f+2     :     0.006485
      f-2     :     0.007617
      f+3     :     0.008265
      f-3     :     0.003872
 16 C s       :     2.761412  s :     2.761412
      pz      :     1.011158  p :     3.008698
      px      :     1.000411
      py      :     0.997129
      dz2     :     0.125470  d :     0.446545
      dxz     :     0.095074
      dyz     :     0.072744
      dx2y2   :     0.081531
      dxy     :     0.071726
      f0      :     0.007133  f :     0.050511
      f+1     :     0.011564
      f-1     :     0.009964
      f+2     :     0.005176
      f-2     :     0.006470
      f+3     :     0.003230
      f-3     :     0.006974
 17 C s       :     2.784499  s :     2.784499
      pz      :     0.996391  p :     2.986423
      px      :     0.991125
      py      :     0.998906
      dz2     :     0.083868  d :     0.429052
      dxz     :     0.098232
      dyz     :     0.098533
      dx2y2   :     0.078873
      dxy     :     0.069546
      f0      :     0.010116  f :     0.047118
      f+1     :     0.008188
      f-1     :     0.006112
      f+2     :     0.005445
      f-2     :     0.005886
      f+3     :     0.005298
      f-3     :     0.006072
 18 C s       :     2.767934  s :     2.767934
      pz      :     0.994840  p :     3.004179
      px      :     1.002440
      py      :     1.006898
      dz2     :     0.095213  d :     0.440845
      dxz     :     0.113465
      dyz     :     0.071427
      dx2y2   :     0.081087
      dxy     :     0.079653
      f0      :     0.009177  f :     0.048718
      f+1     :     0.007033
      f-1     :     0.007202
      f+2     :     0.004425
      f-2     :     0.008870
      f+3     :     0.007107
      f-3     :     0.004903
 19 C s       :     2.781001  s :     2.781001
      pz      :     1.000842  p :     2.984396
      px      :     0.991573
      py      :     0.991982
      dz2     :     0.112238  d :     0.437608
      dxz     :     0.103360
      dyz     :     0.080095
      dx2y2   :     0.058359
      dxy     :     0.083556
      f0      :     0.009653  f :     0.048169
      f+1     :     0.009269
      f-1     :     0.006231
      f+2     :     0.008802
      f-2     :     0.006623
      f+3     :     0.002770
      f-3     :     0.004821
 20 H s       :     0.809934  s :     0.809934
      pz      :     0.022248  p :     0.064454
      px      :     0.015593
      py      :     0.026614
 21 H s       :     0.806557  s :     0.806557
      pz      :     0.021183  p :     0.064067
      px      :     0.020682
      py      :     0.022202
 22 H s       :     0.808828  s :     0.808828
      pz      :     0.013056  p :     0.059909
      px      :     0.012503
      py      :     0.034350
 23 H s       :     0.803569  s :     0.803569
      pz      :     0.015889  p :     0.067303
      px      :     0.030639
      py      :     0.020775
 24 H s       :     0.816912  s :     0.816912
      pz      :     0.017092  p :     0.056284
      px      :     0.012707
      py      :     0.026486
 25 H s       :     0.810673  s :     0.810673
      pz      :     0.014985  p :     0.060252
      px      :     0.029127
      py      :     0.016140
 26 H s       :     0.808494  s :     0.808494
      pz      :     0.025195  p :     0.061660
      px      :     0.020683
      py      :     0.015782
 27 H s       :     0.819665  s :     0.819665
      pz      :     0.015401  p :     0.065840
      px      :     0.016666
      py      :     0.033773
 28 H s       :     0.806380  s :     0.806380
      pz      :     0.013202  p :     0.057376
      px      :     0.026832
      py      :     0.017342
 29 H s       :     0.811988  s :     0.811988
      pz      :     0.013649  p :     0.056145
      px      :     0.012263
      py      :     0.030233
 30 C s       :     2.760332  s :     2.760332
      pz      :     1.004851  p :     2.989735
      px      :     0.970520
      py      :     1.014363
      dz2     :     0.075401  d :     0.449259
      dxz     :     0.064611
      dyz     :     0.085264
      dx2y2   :     0.103564
      dxy     :     0.120419
      f0      :     0.008056  f :     0.051258
      f+1     :     0.002950
      f-1     :     0.004612
      f+2     :     0.008662
      f-2     :     0.006140
      f+3     :     0.012038
      f-3     :     0.008799
 31 C s       :     2.739874  s :     2.739874
      pz      :     0.997090  p :     3.000684
      px      :     0.986650
      py      :     1.016944
      dz2     :     0.055809  d :     0.470633
      dxz     :     0.092679
      dyz     :     0.102930
      dx2y2   :     0.108964
      dxy     :     0.110250
      f0      :     0.005728  f :     0.055889
      f+1     :     0.006154
      f-1     :     0.007089
      f+2     :     0.007798
      f-2     :     0.005940
      f+3     :     0.012724
      f-3     :     0.010456
 32 C s       :     2.775512  s :     2.775512
      pz      :     1.006504  p :     2.989993
      px      :     1.001538
      py      :     0.981951
      dz2     :     0.047641  d :     0.416810
      dxz     :     0.071808
      dyz     :     0.105713
      dx2y2   :     0.094931
      dxy     :     0.096717
      f0      :     0.004018  f :     0.046868
      f+1     :     0.005863
      f-1     :     0.006137
      f+2     :     0.006446
      f-2     :     0.004799
      f+3     :     0.008648
      f-3     :     0.010957
 33 C s       :     2.765390  s :     2.765390
      pz      :     1.013642  p :     3.002240
      px      :     0.996352
      py      :     0.992246
      dz2     :     0.074541  d :     0.426477
      dxz     :     0.077620
      dyz     :     0.067239
      dx2y2   :     0.112656
      dxy     :     0.094420
      f0      :     0.005727  f :     0.047386
      f+1     :     0.003659
      f-1     :     0.004655
      f+2     :     0.008378
      f-2     :     0.006977
      f+3     :     0.008334
      f-3     :     0.009656
 34 C s       :     2.768391  s :     2.768391
      pz      :     1.024669  p :     3.002536
      px      :     0.992542
      py      :     0.985325
      dz2     :     0.041071  d :     0.426076
      dxz     :     0.071426
      dyz     :     0.112501
      dx2y2   :     0.096911
      dxy     :     0.104168
      f0      :     0.003661  f :     0.046679
      f+1     :     0.006644
      f-1     :     0.004683
      f+2     :     0.005160
      f-2     :     0.006595
      f+3     :     0.010071
      f-3     :     0.009866
 35 H s       :     0.803179  s :     0.803179
      pz      :     0.037023  p :     0.067952
      px      :     0.015317
      py      :     0.015612
 36 H s       :     0.813057  s :     0.813057
      pz      :     0.018732  p :     0.057843
      px      :     0.025057
      py      :     0.014053
 37 H s       :     0.809121  s :     0.809121
      pz      :     0.024965  p :     0.059363
      px      :     0.020020
      py      :     0.014379
 38 H s       :     0.809590  s :     0.809590
      pz      :     0.034193  p :     0.076316
      px      :     0.019746
      py      :     0.022377
 39 H s       :     0.812609  s :     0.812609
      pz      :     0.027729  p :     0.061302
      px      :     0.013312
      py      :     0.020261
 40 H s       :     0.813839  s :     0.813839
      pz      :     0.027689  p :     0.063752
      px      :     0.016710
      py      :     0.019353
 41 H s       :     0.813115  s :     0.813115
      pz      :     0.034964  p :     0.064976
      px      :     0.016430
      py      :     0.013582
 42 H s       :     0.809112  s :     0.809112
      pz      :     0.022906  p :     0.067253
      px      :     0.029163
      py      :     0.015185
 43 H s       :     0.815594  s :     0.815594
      pz      :     0.027095  p :     0.073142
      px      :     0.016829
      py      :     0.029218
 44 H s       :     0.817881  s :     0.817881
      pz      :     0.024152  p :     0.058337
      px      :     0.015858
      py      :     0.018327
 45 C s       :     2.784074  s :     2.784074
      pz      :     0.988228  p :     3.002845
      px      :     1.008547
      py      :     1.006070
      dz2     :     0.088336  d :     0.392184
      dxz     :     0.069566
      dyz     :     0.097650
      dx2y2   :     0.091512
      dxy     :     0.045121
      f0      :     0.008069  f :     0.042994
      f+1     :     0.006550
      f-1     :     0.005825
      f+2     :     0.004996
      f-2     :     0.008533
      f+3     :     0.006115
      f-3     :     0.002906
 46 C s       :     2.766361  s :     2.766361
      pz      :     0.993003  p :     3.015478
      px      :     1.020697
      py      :     1.001778
      dz2     :     0.089271  d :     0.417011
      dxz     :     0.100531
      dyz     :     0.070286
      dx2y2   :     0.068240
      dxy     :     0.088682
      f0      :     0.007056  f :     0.045903
      f+1     :     0.006709
      f-1     :     0.007320
      f+2     :     0.007036
      f-2     :     0.005416
      f+3     :     0.006580
      f-3     :     0.005786
 47 C s       :     2.772891  s :     2.772891
      pz      :     1.000155  p :     2.989980
      px      :     0.991538
      py      :     0.998287
      dz2     :     0.089058  d :     0.441574
      dxz     :     0.054794
      dyz     :     0.122337
      dx2y2   :     0.102664
      dxy     :     0.072720
      f0      :     0.007442  f :     0.048815
      f+1     :     0.006826
      f-1     :     0.007309
      f+2     :     0.005338
      f-2     :     0.009085
      f+3     :     0.005603
      f-3     :     0.007213
 48 C s       :     2.762688  s :     2.762688
      pz      :     1.003700  p :     2.997454
      px      :     0.997711
      py      :     0.996043
      dz2     :     0.106217  d :     0.445478
      dxz     :     0.088812
      dyz     :     0.094555
      dx2y2   :     0.066036
      dxy     :     0.089859
      f0      :     0.010102  f :     0.049996
      f+1     :     0.005591
      f-1     :     0.008454
      f+2     :     0.009081
      f-2     :     0.006621
      f+3     :     0.006190
      f-3     :     0.003958
 49 C s       :     2.768612  s :     2.768612
      pz      :     0.987534  p :     3.008922
      px      :     1.020314
      py      :     1.001074
      dz2     :     0.081313  d :     0.420841
      dxz     :     0.101738
      dyz     :     0.088580
      dx2y2   :     0.067983
      dxy     :     0.081228
      f0      :     0.005531  f :     0.045988
      f+1     :     0.007111
      f-1     :     0.008413
      f+2     :     0.007306
      f-2     :     0.006123
      f+3     :     0.003569
      f-3     :     0.007935
 50 H s       :     0.810541  s :     0.810541
      pz      :     0.014913  p :     0.065650
      px      :     0.037388
      py      :     0.013350
 51 H s       :     0.809858  s :     0.809858
      pz      :     0.019345  p :     0.066276
      px      :     0.016896
      py      :     0.030035
 52 H s       :     0.814516  s :     0.814516
      pz      :     0.014629  p :     0.063478
      px      :     0.021380
      py      :     0.027468
 53 H s       :     0.815604  s :     0.815604
      pz      :     0.031247  p :     0.076439
      px      :     0.026152
      py      :     0.019040
 54 H s       :     0.817212  s :     0.817212
      pz      :     0.011631  p :     0.055841
      px      :     0.032242
      py      :     0.011968
 55 H s       :     0.812615  s :     0.812615
      pz      :     0.025844  p :     0.063775
      px      :     0.014792
      py      :     0.023139
 56 H s       :     0.810322  s :     0.810322
      pz      :     0.016206  p :     0.062036
      px      :     0.031268
      py      :     0.014561
 57 H s       :     0.810976  s :     0.810976
      pz      :     0.014996  p :     0.065205
      px      :     0.021008
      py      :     0.029201
 58 H s       :     0.813377  s :     0.813377
      pz      :     0.030014  p :     0.064316
      px      :     0.020600
      py      :     0.013702
 59 H s       :     0.813106  s :     0.813106
      pz      :     0.018942  p :     0.069802
      px      :     0.030407
      py      :     0.020453
 60 C s       :     2.776578  s :     2.776578
      pz      :     0.987454  p :     3.008607
      px      :     1.022922
      py      :     0.998231
      dz2     :     0.108029  d :     0.415562
      dxz     :     0.078120
      dyz     :     0.084864
      dx2y2   :     0.087141
      dxy     :     0.057409
      f0      :     0.006969  f :     0.044469
      f+1     :     0.007553
      f-1     :     0.008193
      f+2     :     0.005925
      f-2     :     0.008245
      f+3     :     0.004988
      f-3     :     0.002596
 61 C s       :     2.771325  s :     2.771325
      pz      :     0.981495  p :     3.010561
      px      :     1.022471
      py      :     1.006595
      dz2     :     0.078757  d :     0.429879
      dxz     :     0.085087
      dyz     :     0.115313
      dx2y2   :     0.072774
      dxy     :     0.077948
      f0      :     0.007797  f :     0.045905
      f+1     :     0.005370
      f-1     :     0.007491
      f+2     :     0.005391
      f-2     :     0.006746
      f+3     :     0.004330
      f-3     :     0.008780
 62 C s       :     2.786131  s :     2.786131
      pz      :     0.979403  p :     3.003308
      px      :     1.013781
      py      :     1.010123
      dz2     :     0.093175  d :     0.392621
      dxz     :     0.064786
      dyz     :     0.075651
      dx2y2   :     0.094512
      dxy     :     0.064498
      f0      :     0.007980  f :     0.043606
      f+1     :     0.006571
      f-1     :     0.007674
      f+2     :     0.004191
      f-2     :     0.005177
      f+3     :     0.006546
      f-3     :     0.005467
 63 C s       :     2.791167  s :     2.791167
      pz      :     0.976006  p :     3.001958
      px      :     1.022697
      py      :     1.003255
      dz2     :     0.093146  d :     0.400552
      dxz     :     0.076816
      dyz     :     0.092557
      dx2y2   :     0.076379
      dxy     :     0.061654
      f0      :     0.006526  f :     0.041641
      f+1     :     0.006027
      f-1     :     0.007737
      f+2     :     0.006041
      f-2     :     0.005867
      f+3     :     0.005944
      f-3     :     0.003498
 64 C s       :     2.785114  s :     2.785114
      pz      :     0.996692  p :     3.006938
      px      :     1.005080
      py      :     1.005167
      dz2     :     0.057256  d :     0.407020
      dxz     :     0.105961
      dyz     :     0.093408
      dx2y2   :     0.073363
      dxy     :     0.077033
      f0      :     0.008098  f :     0.044709
      f+1     :     0.004790
      f-1     :     0.006861
      f+2     :     0.007228
      f-2     :     0.006040
      f+3     :     0.004065
      f-3     :     0.007626
 65 H s       :     0.814109  s :     0.814109
      pz      :     0.014153  p :     0.065373
      px      :     0.018645
      py      :     0.032575
 66 H s       :     0.815214  s :     0.815214
      pz      :     0.014949  p :     0.069060
      px      :     0.036660
      py      :     0.017450
 67 H s       :     0.807216  s :     0.807216
      pz      :     0.018983  p :     0.068153
      px      :     0.029906
      py      :     0.019264
 68 H s       :     0.813746  s :     0.813746
      pz      :     0.027597  p :     0.063742
      px      :     0.017579
      py      :     0.018566
 69 H s       :     0.814487  s :     0.814487
      pz      :     0.017490  p :     0.067584
      px      :     0.019734
      py      :     0.030360
 70 H s       :     0.811109  s :     0.811109
      pz      :     0.016161  p :     0.065597
      px      :     0.036076
      py      :     0.013361
 71 H s       :     0.815927  s :     0.815927
      pz      :     0.016519  p :     0.063839
      px      :     0.019496
      py      :     0.027823
 72 H s       :     0.818123  s :     0.818123
      pz      :     0.017597  p :     0.066947
      px      :     0.034482
      py      :     0.014868
 73 H s       :     0.806786  s :     0.806786
      pz      :     0.018122  p :     0.062465
      px      :     0.030103
      py      :     0.014240
 74 H s       :     0.818226  s :     0.818226
      pz      :     0.023072  p :     0.065847
      px      :     0.021897
      py      :     0.020878
 75 C s       :     2.768927  s :     2.768927
      pz      :     0.979038  p :     2.995110
      px      :     1.010564
      py      :     1.005507
      dz2     :     0.077588  d :     0.452420
      dxz     :     0.102589
      dyz     :     0.114886
      dx2y2   :     0.064982
      dxy     :     0.092375
      f0      :     0.005767  f :     0.048615
      f+1     :     0.006979
      f-1     :     0.009509
      f+2     :     0.006411
      f-2     :     0.007079
      f+3     :     0.005099
      f-3     :     0.007770
 76 C s       :     2.762709  s :     2.762709
      pz      :     0.998526  p :     2.992147
      px      :     1.002835
      py      :     0.990786
      dz2     :     0.104744  d :     0.453230
      dxz     :     0.105071
      dyz     :     0.091265
      dx2y2   :     0.080739
      dxy     :     0.071412
      f0      :     0.008817  f :     0.050540
      f+1     :     0.006288
      f-1     :     0.010045
      f+2     :     0.009242
      f-2     :     0.006523
      f+3     :     0.006323
      f-3     :     0.003302
 77 C s       :     2.760548  s :     2.760548
      pz      :     1.006231  p :     3.003769
      px      :     0.996122
      py      :     1.001416
      dz2     :     0.088614  d :     0.429440
      dxz     :     0.055071
      dyz     :     0.120123
      dx2y2   :     0.091756
      dxy     :     0.073876
      f0      :     0.008972  f :     0.049228
      f+1     :     0.008211
      f-1     :     0.006684
      f+2     :     0.005742
      f-2     :     0.006559
      f+3     :     0.004508
      f-3     :     0.008551
 78 C s       :     2.763950  s :     2.763950
      pz      :     0.993257  p :     2.999098
      px      :     1.007239
      py      :     0.998602
      dz2     :     0.089019  d :     0.425683
      dxz     :     0.101553
      dyz     :     0.063871
      dx2y2   :     0.073783
      dxy     :     0.097457
      f0      :     0.006701  f :     0.046469
      f+1     :     0.006930
      f-1     :     0.006937
      f+2     :     0.007160
      f-2     :     0.005656
      f+3     :     0.007224
      f-3     :     0.005861
 79 C s       :     2.776070  s :     2.776070
      pz      :     0.993290  p :     2.999735
      px      :     1.006598
      py      :     0.999848
      dz2     :     0.091522  d :     0.408135
      dxz     :     0.079171
      dyz     :     0.085537
      dx2y2   :     0.101180
      dxy     :     0.050726
      f0      :     0.007867  f :     0.045508
      f+1     :     0.007553
      f-1     :     0.005711
      f+2     :     0.006908
      f-2     :     0.007917
      f+3     :     0.003580
      f-3     :     0.005971
 80 H s       :     0.814313  s :     0.814313
      pz      :     0.017331  p :     0.058732
      px      :     0.022233
      py      :     0.019168
 81 H s       :     0.815421  s :     0.815421
      pz      :     0.029086  p :     0.065163
      px      :     0.018233
      py      :     0.017844
 82 H s       :     0.810574  s :     0.810574
      pz      :     0.018981  p :     0.060832
      px      :     0.028506
      py      :     0.013345
 83 H s       :     0.813410  s :     0.813410
      pz      :     0.012807  p :     0.061821
      px      :     0.017943
      py      :     0.031070
 84 H s       :     0.806354  s :     0.806354
      pz      :     0.012670  p :     0.059245
      px      :     0.031158
      py      :     0.015416
 85 H s       :     0.813603  s :     0.813603
      pz      :     0.025877  p :     0.071489
      px      :     0.016196
      py      :     0.029417
 86 H s       :     0.811399  s :     0.811399
      pz      :     0.015962  p :     0.067458
      px      :     0.021793
      py      :     0.029703
 87 H s       :     0.802271  s :     0.802271
      pz      :     0.029398  p :     0.068663
      px      :     0.024892
      py      :     0.014372
 88 H s       :     0.815081  s :     0.815081
      pz      :     0.016638  p :     0.062207
      px      :     0.012574
      py      :     0.032995
 89 H s       :     0.813608  s :     0.813608
      pz      :     0.014971  p :     0.067064
      px      :     0.034655
      py      :     0.017439


                      *****************************
                      * 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      6.1923     6.0000    -0.1923     4.0072     3.6850     0.3222
  1 C      6.1560     6.0000    -0.1560     4.0399     3.7218     0.3181
  2 C      6.1310     6.0000    -0.1310     3.9740     3.6561     0.3179
  3 C      6.2324     6.0000    -0.2324     4.0133     3.6855     0.3278
  4 C      6.1675     6.0000    -0.1675     4.0067     3.6814     0.3253
  5 H      0.9111     1.0000     0.0889     0.9829     0.9304     0.0525
  6 H      0.8981     1.0000     0.1019     0.9802     0.9292     0.0509
  7 H      0.9337     1.0000     0.0663     0.9998     0.9470     0.0528
  8 H      0.9090     1.0000     0.0910     0.9837     0.9318     0.0519
  9 H      0.9113     1.0000     0.0887     0.9787     0.9264     0.0523
 10 H      0.9223     1.0000     0.0777     0.9863     0.9357     0.0506
 11 H      0.8951     1.0000     0.1049     0.9866     0.9340     0.0527
 12 H      0.9215     1.0000     0.0785     0.9802     0.9268     0.0534
 13 H      0.9048     1.0000     0.0952     0.9793     0.9238     0.0555
 14 H      0.9059     1.0000     0.0941     0.9770     0.9231     0.0540
 15 C      6.2051     6.0000    -0.2051     4.0264     3.7070     0.3193
 16 C      6.1486     6.0000    -0.1486     3.9692     3.6485     0.3207
 17 C      6.1897     6.0000    -0.1897     4.0226     3.6887     0.3339
 18 C      6.1364     6.0000    -0.1364     3.9838     3.6598     0.3240
 19 C      6.1702     6.0000    -0.1702     4.0009     3.6732     0.3277
 20 H      0.9012     1.0000     0.0988     0.9789     0.9279     0.0510
 21 H      0.9085     1.0000     0.0915     0.9865     0.9340     0.0525
 22 H      0.8984     1.0000     0.1016     0.9795     0.9273     0.0522
 23 H      0.9155     1.0000     0.0845     0.9917     0.9399     0.0518
 24 H      0.9074     1.0000     0.0926     0.9783     0.9235     0.0548
 25 H      0.9145     1.0000     0.0855     0.9808     0.9256     0.0551
 26 H      0.9631     1.0000     0.0369     1.0251     0.9691     0.0560
 27 H      0.9190     1.0000     0.0810     0.9848     0.9317     0.0531
 28 H      0.8979     1.0000     0.1021     0.9785     0.9237     0.0548
 29 H      0.9209     1.0000     0.0791     0.9896     0.9335     0.0560
 30 C      6.0555     6.0000    -0.0555     3.9121     3.5998     0.3124
 31 C      6.1518     6.0000    -0.1518     4.0137     3.7077     0.3060
 32 C      6.1966     6.0000    -0.1966     4.0345     3.7137     0.3208
 33 C      6.1212     6.0000    -0.1212     3.9801     3.6677     0.3124
 34 C      6.2488     6.0000    -0.2488     4.0161     3.6898     0.3263
 35 H      0.9710     1.0000     0.0290     1.0374     0.9814     0.0559
 36 H      0.9279     1.0000     0.0721     0.9899     0.9358     0.0541
 37 H      0.9234     1.0000     0.0766     0.9816     0.9288     0.0528
 38 H      0.9220     1.0000     0.0780     0.9853     0.9377     0.0475
 39 H      0.9182     1.0000     0.0818     0.9891     0.9362     0.0529
 40 H      0.9111     1.0000     0.0889     0.9829     0.9314     0.0515
 41 H      0.9061     1.0000     0.0939     0.9837     0.9328     0.0508
 42 H      0.9218     1.0000     0.0782     0.9885     0.9371     0.0513
 43 H      0.9085     1.0000     0.0915     0.9870     0.9371     0.0499
 44 H      0.9238     1.0000     0.0762     0.9790     0.9231     0.0559
 45 C      6.0830     6.0000    -0.0830     3.9612     3.6408     0.3204
 46 C      6.2372     6.0000    -0.2372     4.0006     3.6794     0.3212
 47 C      6.1694     6.0000    -0.1694     3.9958     3.6747     0.3211
 48 C      6.1406     6.0000    -0.1406     3.9887     3.6767     0.3120
 49 C      6.2085     6.0000    -0.2085     4.0347     3.7128     0.3220
 50 H      0.9220     1.0000     0.0780     1.0007     0.9490     0.0517
 51 H      0.9269     1.0000     0.0731     1.0027     0.9495     0.0532
 52 H      0.9061     1.0000     0.0939     0.9817     0.9299     0.0518
 53 H      0.9165     1.0000     0.0835     0.9836     0.9340     0.0497
 54 H      0.9173     1.0000     0.0827     0.9818     0.9267     0.0551
 55 H      0.9163     1.0000     0.0837     0.9838     0.9313     0.0525
 56 H      0.9183     1.0000     0.0817     0.9882     0.9356     0.0526
 57 H      0.9178     1.0000     0.0822     0.9846     0.9333     0.0513
 58 H      0.9043     1.0000     0.0957     0.9811     0.9290     0.0521
 59 H      0.9165     1.0000     0.0835     0.9863     0.9353     0.0510
 60 C      6.1983     6.0000    -0.1983     3.9920     3.6681     0.3240
 61 C      6.1968     6.0000    -0.1968     3.9945     3.6720     0.3225
 62 C      6.1231     6.0000    -0.1231     3.9963     3.6764     0.3199
 63 C      6.2126     6.0000    -0.2126     4.0159     3.6877     0.3282
 64 C      6.1527     6.0000    -0.1527     3.9688     3.6454     0.3234
 65 H      0.9230     1.0000     0.0770     0.9874     0.9339     0.0535
 66 H      0.8994     1.0000     0.1006     0.9827     0.9320     0.0507
 67 H      0.9231     1.0000     0.0769     0.9880     0.9347     0.0533
 68 H      0.9006     1.0000     0.0994     0.9797     0.9276     0.0522
 69 H      0.9047     1.0000     0.0953     0.9868     0.9377     0.0492
 70 H      0.9160     1.0000     0.0840     0.9890     0.9375     0.0515
 71 H      0.9135     1.0000     0.0865     0.9815     0.9285     0.0531
 72 H      0.9122     1.0000     0.0878     0.9874     0.9358     0.0516
 73 H      0.9279     1.0000     0.0721     0.9859     0.9309     0.0549
 74 H      0.8961     1.0000     0.1039     0.9801     0.9300     0.0501
 75 C      6.2022     6.0000    -0.2022     3.9849     3.6607     0.3242
 76 C      6.1614     6.0000    -0.1614     4.0089     3.6932     0.3158
 77 C      6.1619     6.0000    -0.1619     4.0120     3.6965     0.3156
 78 C      6.1189     6.0000    -0.1189     3.9941     3.6765     0.3176
 79 C      6.1696     6.0000    -0.1696     4.0155     3.6967     0.3188
 80 H      0.9268     1.0000     0.0732     0.9808     0.9245     0.0563
 81 H      0.9067     1.0000     0.0933     0.9798     0.9276     0.0522
 82 H      0.9165     1.0000     0.0835     0.9844     0.9310     0.0534
 83 H      0.9187     1.0000     0.0813     0.9823     0.9295     0.0528
 84 H      0.9232     1.0000     0.0768     0.9860     0.9319     0.0541
 85 H      0.9064     1.0000     0.0936     0.9846     0.9357     0.0489
 86 H      0.9116     1.0000     0.0884     0.9854     0.9355     0.0499
 87 H      0.9542     1.0000     0.0458     1.0129     0.9587     0.0542
 88 H      0.9094     1.0000     0.0906     0.9893     0.9378     0.0515
 89 H      0.9160     1.0000     0.0840     0.9855     0.9346     0.0509

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9168 B(  0-C ,  4-C ) :   0.9133 B(  0-C ,  5-H ) :   0.9488 
B(  0-C ,  6-H ) :   0.9468 B(  1-C ,  2-C ) :   0.9222 B(  1-C ,  7-H ) :   0.9529 
B(  1-C ,  8-H ) :   0.9459 B(  2-C ,  3-C ) :   0.8992 B(  2-C ,  9-H ) :   0.9392 
B(  2-C , 10-H ) :   0.9543 B(  3-C ,  4-C ) :   0.9124 B(  3-C , 11-H ) :   0.9426 
B(  3-C , 12-H ) :   0.9547 B(  4-C , 13-H ) :   0.9421 B(  4-C , 14-H ) :   0.9435 
B( 15-C , 16-C ) :   0.9166 B( 15-C , 19-C ) :   0.9109 B( 15-C , 20-H ) :   0.9537 
B( 15-C , 21-H ) :   0.9470 B( 16-C , 17-C ) :   0.8988 B( 16-C , 22-H ) :   0.9405 
B( 16-C , 23-H ) :   0.9596 B( 17-C , 18-C ) :   0.9087 B( 17-C , 24-H ) :   0.9482 
B( 17-C , 25-H ) :   0.9502 B( 18-C , 19-C ) :   0.9075 B( 18-C , 26-H ) :   0.9551 
B( 18-C , 27-H ) :   0.9458 B( 19-C , 28-H ) :   0.9508 B( 19-C , 29-H ) :   0.9461 
B( 30-C , 31-C ) :   0.9045 B( 30-C , 34-C ) :   0.8785 B( 30-C , 35-H ) :   0.9584 
B( 30-C , 36-H ) :   0.9455 B( 31-C , 32-C ) :   0.9120 B( 31-C , 37-H ) :   0.9510 
B( 31-C , 38-H ) :   0.9618 B( 32-C , 33-C ) :   0.9169 B( 32-C , 39-H ) :   0.9507 
B( 32-C , 40-H ) :   0.9503 B( 33-C , 34-C ) :   0.8994 B( 33-C , 41-H ) :   0.9489 
B( 33-C , 42-H ) :   0.9579 B( 34-C , 43-H ) :   0.9553 B( 34-C , 44-H ) :   0.9527 
B( 45-C , 46-C ) :   0.8941 B( 45-C , 49-C ) :   0.8997 B( 45-C , 50-H ) :   0.9500 
B( 45-C , 51-H ) :   0.9507 B( 46-C , 47-C ) :   0.8993 B( 46-C , 52-H ) :   0.9501 
B( 46-C , 53-H ) :   0.9581 B( 47-C , 48-C ) :   0.9127 B( 47-C , 54-H ) :   0.9490 
B( 47-C , 55-H ) :   0.9542 B( 48-C , 49-C ) :   0.9104 B( 48-C , 56-H ) :   0.9508 
B( 48-C , 57-H ) :   0.9561 B( 49-C , 58-H ) :   0.9507 B( 49-C , 59-H ) :   0.9594 
B( 60-C , 61-C ) :   0.8928 B( 60-C , 64-C ) :   0.8921 B( 60-C , 65-H ) :   0.9537 
B( 60-C , 66-H ) :   0.9559 B( 61-C , 62-C ) :   0.9072 B( 61-C , 67-H ) :   0.9606 
B( 61-C , 68-H ) :   0.9454 B( 62-C , 63-C ) :   0.9066 B( 62-C , 69-H ) :   0.9490 
B( 62-C , 70-H ) :   0.9490 B( 63-C , 64-C ) :   0.9044 B( 63-C , 71-H ) :   0.9516 
B( 63-C , 72-H ) :   0.9518 B( 64-C , 73-H ) :   0.9554 B( 64-C , 74-H ) :   0.9430 
B( 75-C , 76-C ) :   0.9056 B( 75-C , 79-C ) :   0.9082 B( 75-C , 80-H ) :   0.9521 
B( 75-C , 81-H ) :   0.9496 B( 76-C , 77-C ) :   0.9197 B( 76-C , 82-H ) :   0.9462 
B( 76-C , 83-H ) :   0.9556 B( 77-C , 78-C ) :   0.8994 B( 77-C , 84-H ) :   0.9477 
B( 77-C , 85-H ) :   0.9509 B( 78-C , 79-C ) :   0.9106 B( 78-C , 86-H ) :   0.9510 
B( 78-C , 87-H ) :   0.9707 B( 79-C , 88-H ) :   0.9439 B( 79-C , 89-H ) :   0.9547 



                *******************************************
                * 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 :   -0.242072
   1 C :   -0.207767
   2 C :   -0.190890
   3 C :   -0.273462
   4 C :   -0.212242
   5 H :    0.113249
   6 H :    0.125901
   7 H :    0.098329
   8 H :    0.112758
   9 H :    0.111256
  10 H :    0.102835
  11 H :    0.130839
  12 H :    0.105528
  13 H :    0.119974
  14 H :    0.113367
  15 C :   -0.251902
  16 C :   -0.210913
  17 C :   -0.232098
  18 C :   -0.211866
  19 C :   -0.205483
  20 H :    0.123418
  21 H :    0.117125
  22 H :    0.122459
  23 H :    0.114921
  24 H :    0.114006
  25 H :    0.112663
  26 H :    0.077749
  27 H :    0.106287
  28 H :    0.121889
  29 H :    0.103256
  30 C :   -0.129131
  31 C :   -0.203833
  32 C :   -0.240373
  33 C :   -0.181245
  34 C :   -0.288047
  35 H :    0.063556
  36 H :    0.100373
  37 H :    0.102513
  38 H :    0.105556
  39 H :    0.107416
  40 H :    0.112507
  41 H :    0.116443
  42 H :    0.105533
  43 H :    0.118584
  44 H :    0.102602
  45 C :   -0.151879
  46 C :   -0.282016
  47 C :   -0.215310
  48 C :   -0.195291
  49 C :   -0.258476
  50 H :    0.102987
  51 H :    0.101533
  52 H :    0.119688
  53 H :    0.111616
  54 H :    0.107921
  55 H :    0.109873
  56 H :    0.107551
  57 H :    0.107880
  58 H :    0.119937
  59 H :    0.111836
  60 C :   -0.247669
  61 C :   -0.245719
  62 C :   -0.180877
  63 C :   -0.255327
  64 C :   -0.205433
  65 H :    0.104723
  66 H :    0.125844
  67 H :    0.106208
  68 H :    0.123505
  69 H :    0.117532
  70 H :    0.107178
  71 H :    0.111809
  72 H :    0.113340
  73 H :    0.099631
  74 H :    0.125130
  75 C :   -0.249876
  76 C :   -0.210050
  77 C :   -0.214650
  78 C :   -0.188311
  79 C :   -0.216770
  80 H :    0.102131
  81 H :    0.117755
  82 H :    0.108686
  83 H :    0.106747
  84 H :    0.102293
  85 H :    0.117849
  86 H :    0.110674
  87 H :    0.092429
  88 H :    0.113271
  89 H :    0.108528
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266641
   1 C :   -0.258861
   2 C :   -0.280512
   3 C :   -0.276961
   4 C :   -0.278907
   5 H :    0.135084
   6 H :    0.130407
   7 H :    0.134184
   8 H :    0.135955
   9 H :    0.131300
  10 H :    0.132995
  11 H :    0.135042
  12 H :    0.134167
  13 H :    0.143351
  14 H :    0.141256
  15 C :   -0.278661
  16 C :   -0.287372
  17 C :   -0.267319
  18 C :   -0.281746
  19 C :   -0.271692
  20 H :    0.135102
  21 H :    0.139701
  22 H :    0.141962
  23 H :    0.138338
  24 H :    0.137527
  25 H :    0.139460
  26 H :    0.141026
  27 H :    0.123328
  28 H :    0.146551
  29 H :    0.143968
  30 C :   -0.271057
  31 C :   -0.286429
  32 C :   -0.248515
  33 C :   -0.261050
  34 C :   -0.263611
  35 H :    0.137564
  36 H :    0.140155
  37 H :    0.142395
  38 H :    0.122201
  39 H :    0.136603
  40 H :    0.132118
  41 H :    0.131558
  42 H :    0.133309
  43 H :    0.120036
  44 H :    0.135149
  45 C :   -0.241385
  46 C :   -0.263995
  47 C :   -0.273418
  48 C :   -0.275394
  49 C :   -0.263798
  50 H :    0.132666
  51 H :    0.132980
  52 H :    0.132224
  53 H :    0.116353
  54 H :    0.138675
  55 H :    0.133818
  56 H :    0.138109
  57 H :    0.133411
  58 H :    0.132412
  59 H :    0.126848
  60 C :   -0.265349
  61 C :   -0.277432
  62 C :   -0.244679
  63 C :   -0.254269
  64 C :   -0.263009
  65 H :    0.131225
  66 H :    0.123990
  67 H :    0.134740
  68 H :    0.132619
  69 H :    0.126279
  70 H :    0.132726
  71 H :    0.130685
  72 H :    0.124615
  73 H :    0.141675
  74 H :    0.124863
  75 C :   -0.285460
  76 C :   -0.279005
  77 C :   -0.263030
  78 C :   -0.254848
  79 C :   -0.248928
  80 H :    0.139215
  81 H :    0.128948
  82 H :    0.139456
  83 H :    0.134808
  84 H :    0.145633
  85 H :    0.122936
  86 H :    0.130098
  87 H :    0.138639
  88 H :    0.132800
  89 H :    0.128094

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774168  s :     2.774168
      pz      :     1.019253  p :     3.029109
      px      :     1.013809
      py      :     0.996048
      dz2     :     0.080670  d :     0.417121
      dxz     :     0.060816
      dyz     :     0.105277
      dx2y2   :     0.105201
      dxy     :     0.065157
      f0      :     0.005639  f :     0.046243
      f+1     :     0.005640
      f-1     :     0.008410
      f+2     :     0.006762
      f-2     :     0.005997
      f+3     :     0.008670
      f-3     :     0.005125
  1 C s       :     2.776432  s :     2.776432
      pz      :     1.011674  p :     3.017918
      px      :     1.011915
      py      :     0.994329
      dz2     :     0.096464  d :     0.416291
      dxz     :     0.080412
      dyz     :     0.072181
      dx2y2   :     0.071109
      dxy     :     0.096125
      f0      :     0.005456  f :     0.048219
      f+1     :     0.007883
      f-1     :     0.006848
      f+2     :     0.009345
      f-2     :     0.005893
      f+3     :     0.004178
      f-3     :     0.008616
  2 C s       :     2.768035  s :     2.768035
      pz      :     1.012244  p :     3.024385
      px      :     1.014081
      py      :     0.998061
      dz2     :     0.075099  d :     0.438428
      dxz     :     0.091653
      dyz     :     0.107197
      dx2y2   :     0.057963
      dxy     :     0.106516
      f0      :     0.008592  f :     0.049663
      f+1     :     0.005543
      f-1     :     0.007133
      f+2     :     0.007187
      f-2     :     0.007661
      f+3     :     0.006292
      f-3     :     0.007255
  3 C s       :     2.777757  s :     2.777757
      pz      :     1.024720  p :     3.029242
      px      :     1.001028
      py      :     1.003495
      dz2     :     0.072792  d :     0.423638
      dxz     :     0.081586
      dyz     :     0.070131
      dx2y2   :     0.109403
      dxy     :     0.089725
      f0      :     0.004341  f :     0.046324
      f+1     :     0.003722
      f-1     :     0.005398
      f+2     :     0.007910
      f-2     :     0.008812
      f+3     :     0.007039
      f-3     :     0.009101
  4 C s       :     2.784253  s :     2.784253
      pz      :     1.010261  p :     3.020065
      px      :     1.008226
      py      :     1.001579
      dz2     :     0.084559  d :     0.427121
      dxz     :     0.090380
      dyz     :     0.069947
      dx2y2   :     0.073744
      dxy     :     0.108491
      f0      :     0.005461  f :     0.047468
      f+1     :     0.007277
      f-1     :     0.006438
      f+2     :     0.005281
      f-2     :     0.007353
      f+3     :     0.008297
      f-3     :     0.007360
  5 H s       :     0.799852  s :     0.799852
      pz      :     0.028701  p :     0.065064
      px      :     0.014513
      py      :     0.021851
  6 H s       :     0.802104  s :     0.802104
      pz      :     0.016254  p :     0.067489
      px      :     0.035960
      py      :     0.015276
  7 H s       :     0.798244  s :     0.798244
      pz      :     0.014449  p :     0.067573
      px      :     0.031124
      py      :     0.021999
  8 H s       :     0.802417  s :     0.802417
      pz      :     0.029785  p :     0.061628
      px      :     0.018964
      py      :     0.012879
  9 H s       :     0.806423  s :     0.806423
      pz      :     0.021488  p :     0.062277
      px      :     0.018928
      py      :     0.021862
 10 H s       :     0.796982  s :     0.796982
      pz      :     0.021198  p :     0.070023
      px      :     0.028547
      py      :     0.020277
 11 H s       :     0.801142  s :     0.801142
      pz      :     0.033467  p :     0.063816
      px      :     0.017166
      py      :     0.013183
 12 H s       :     0.798767  s :     0.798767
      pz      :     0.021091  p :     0.067066
      px      :     0.031000
      py      :     0.014975
 13 H s       :     0.800405  s :     0.800405
      pz      :     0.026970  p :     0.056243
      px      :     0.016391
      py      :     0.012882
 14 H s       :     0.799905  s :     0.799905
      pz      :     0.013081  p :     0.058840
      px      :     0.020399
      py      :     0.025360
 15 C s       :     2.767997  s :     2.767997
      pz      :     0.997278  p :     3.031445
      px      :     1.008456
      py      :     1.025711
      dz2     :     0.064506  d :     0.430322
      dxz     :     0.109773
      dyz     :     0.102893
      dx2y2   :     0.068374
      dxy     :     0.084775
      f0      :     0.007092  f :     0.048898
      f+1     :     0.011031
      f-1     :     0.004815
      f+2     :     0.006493
      f-2     :     0.007374
      f+3     :     0.008229
      f-3     :     0.003864
 16 C s       :     2.767400  s :     2.767400
      pz      :     1.013925  p :     3.032857
      px      :     1.009127
      py      :     1.009805
      dz2     :     0.121559  d :     0.436887
      dxz     :     0.094100
      dyz     :     0.073720
      dx2y2   :     0.078865
      dxy     :     0.068642
      f0      :     0.007051  f :     0.050228
      f+1     :     0.011565
      f-1     :     0.009987
      f+2     :     0.005217
      f-2     :     0.006425
      f+3     :     0.003293
      f-3     :     0.006690
 17 C s       :     2.791486  s :     2.791486
      pz      :     1.000690  p :     3.009518
      px      :     0.998740
      py      :     1.010088
      dz2     :     0.080763  d :     0.419483
      dxz     :     0.097763
      dyz     :     0.097519
      dx2y2   :     0.078079
      dxy     :     0.065358
      f0      :     0.010044  f :     0.046832
      f+1     :     0.008211
      f-1     :     0.006171
      f+2     :     0.005309
      f-2     :     0.005838
      f+3     :     0.005304
      f-3     :     0.005956
 18 C s       :     2.774334  s :     2.774334
      pz      :     1.000725  p :     3.028045
      px      :     1.010058
      py      :     1.017263
      dz2     :     0.092459  d :     0.430980
      dxz     :     0.109858
      dyz     :     0.071735
      dx2y2   :     0.080641
      dxy     :     0.076288
      f0      :     0.009196  f :     0.048387
      f+1     :     0.006823
      f-1     :     0.007232
      f+2     :     0.004379
      f-2     :     0.008848
      f+3     :     0.007090
      f-3     :     0.004819
 19 C s       :     2.787275  s :     2.787275
      pz      :     1.001499  p :     3.008361
      px      :     0.999522
      py      :     1.007340
      dz2     :     0.110422  d :     0.428144
      dxz     :     0.100771
      dyz     :     0.080174
      dx2y2   :     0.056380
      dxy     :     0.080396
      f0      :     0.009679  f :     0.047912
      f+1     :     0.009161
      f-1     :     0.006233
      f+2     :     0.008839
      f-2     :     0.006586
      f+3     :     0.002761
      f-3     :     0.004652
 20 H s       :     0.799150  s :     0.799150
      pz      :     0.022610  p :     0.065747
      px      :     0.016221
      py      :     0.026916
 21 H s       :     0.794885  s :     0.794885
      pz      :     0.021689  p :     0.065413
      px      :     0.021052
      py      :     0.022673
 22 H s       :     0.796829  s :     0.796829
      pz      :     0.013709  p :     0.061209
      px      :     0.013156
      py      :     0.034344
 23 H s       :     0.792988  s :     0.792988
      pz      :     0.016607  p :     0.068674
      px      :     0.030845
      py      :     0.021222
 24 H s       :     0.805008  s :     0.805008
      pz      :     0.017556  p :     0.057465
      px      :     0.013236
      py      :     0.026674
 25 H s       :     0.799011  s :     0.799011
      pz      :     0.015642  p :     0.061529
      px      :     0.029284
      py      :     0.016603
 26 H s       :     0.795966  s :     0.795966
      pz      :     0.025552  p :     0.063008
      px      :     0.021184
      py      :     0.016272
 27 H s       :     0.809390  s :     0.809390
      pz      :     0.016045  p :     0.067282
      px      :     0.017364
      py      :     0.033873
 28 H s       :     0.795119  s :     0.795119
      pz      :     0.013612  p :     0.058330
      px      :     0.026919
      py      :     0.017798
 29 H s       :     0.798630  s :     0.798630
      pz      :     0.014180  p :     0.057402
      px      :     0.012907
      py      :     0.030315
 30 C s       :     2.766364  s :     2.766364
      pz      :     1.018456  p :     3.013743
      px      :     0.979208
      py      :     1.016079
      dz2     :     0.070804  d :     0.439943
      dxz     :     0.062771
      dyz     :     0.085853
      dx2y2   :     0.101265
      dxy     :     0.119249
      f0      :     0.007894  f :     0.051006
      f+1     :     0.002941
      f-1     :     0.004570
      f+2     :     0.008700
      f-2     :     0.006086
      f+3     :     0.012198
      f-3     :     0.008619
 31 C s       :     2.744804  s :     2.744804
      pz      :     1.010171  p :     3.024872
      px      :     0.993086
      py      :     1.021616
      dz2     :     0.052475  d :     0.461105
      dxz     :     0.090441
      dyz     :     0.101979
      dx2y2   :     0.105776
      dxy     :     0.110434
      f0      :     0.005764  f :     0.055647
      f+1     :     0.006052
      f-1     :     0.006865
      f+2     :     0.007873
      f-2     :     0.005828
      f+3     :     0.012872
      f-3     :     0.010393
 32 C s       :     2.781267  s :     2.781267
      pz      :     1.020546  p :     3.013192
      px      :     1.004397
      py      :     0.988250
      dz2     :     0.045219  d :     0.407380
      dxz     :     0.071563
      dyz     :     0.101552
      dx2y2   :     0.093089
      dxy     :     0.095956
      f0      :     0.004049  f :     0.046676
      f+1     :     0.005848
      f-1     :     0.005900
      f+2     :     0.006417
      f-2     :     0.004759
      f+3     :     0.008587
      f-3     :     0.011116
 33 C s       :     2.770830  s :     2.770830
      pz      :     1.026828  p :     3.026503
      px      :     1.005381
      py      :     0.994293
      dz2     :     0.070648  d :     0.416596
      dxz     :     0.074405
      dyz     :     0.068355
      dx2y2   :     0.110772
      dxy     :     0.092415
      f0      :     0.005570  f :     0.047122
      f+1     :     0.003584
      f-1     :     0.004695
      f+2     :     0.008221
      f-2     :     0.007090
      f+3     :     0.008194
      f-3     :     0.009767
 34 C s       :     2.774065  s :     2.774065
      pz      :     1.040734  p :     3.026722
      px      :     0.995226
      py      :     0.990762
      dz2     :     0.040163  d :     0.416372
      dxz     :     0.070623
      dyz     :     0.107858
      dx2y2   :     0.096908
      dxy     :     0.100821
      f0      :     0.003670  f :     0.046452
      f+1     :     0.006602
      f-1     :     0.004560
      f+2     :     0.005099
      f-2     :     0.006521
      f+3     :     0.010149
      f-3     :     0.009851
 35 H s       :     0.793115  s :     0.793115
      pz      :     0.037011  p :     0.069321
      px      :     0.016027
      py      :     0.016283
 36 H s       :     0.800676  s :     0.800676
      pz      :     0.019158  p :     0.059169
      px      :     0.025356
      py      :     0.014654
 37 H s       :     0.796806  s :     0.796806
      pz      :     0.025250  p :     0.060799
      px      :     0.020523
      py      :     0.015027
 38 H s       :     0.799852  s :     0.799852
      pz      :     0.034322  p :     0.077947
      px      :     0.020534
      py      :     0.023091
 39 H s       :     0.800890  s :     0.800890
      pz      :     0.027882  p :     0.062507
      px      :     0.013897
      py      :     0.020728
 40 H s       :     0.802970  s :     0.802970
      pz      :     0.027857  p :     0.064913
      px      :     0.017257
      py      :     0.019798
 41 H s       :     0.802205  s :     0.802205
      pz      :     0.035019  p :     0.066238
      px      :     0.016988
      py      :     0.014230
 42 H s       :     0.798087  s :     0.798087
      pz      :     0.023267  p :     0.068605
      px      :     0.029486
      py      :     0.015852
 43 H s       :     0.805549  s :     0.805549
      pz      :     0.027551  p :     0.074416
      px      :     0.017492
      py      :     0.029373
 44 H s       :     0.805261  s :     0.805261
      pz      :     0.024590  p :     0.059590
      px      :     0.016367
      py      :     0.018634
 45 C s       :     2.790518  s :     2.790518
      pz      :     0.992852  p :     3.026217
      px      :     1.019168
      py      :     1.014198
      dz2     :     0.086787  d :     0.381901
      dxz     :     0.067929
      dyz     :     0.094661
      dx2y2   :     0.088198
      dxy     :     0.044325
      f0      :     0.008039  f :     0.042748
      f+1     :     0.006437
      f-1     :     0.005949
      f+2     :     0.004914
      f-2     :     0.008518
      f+3     :     0.005934
      f-3     :     0.002958
 46 C s       :     2.772020  s :     2.772020
      pz      :     0.997783  p :     3.039260
      px      :     1.030996
      py      :     1.010481
      dz2     :     0.086453  d :     0.407082
      dxz     :     0.096684
      dyz     :     0.071257
      dx2y2   :     0.068215
      dxy     :     0.084472
      f0      :     0.007146  f :     0.045633
      f+1     :     0.006489
      f-1     :     0.007287
      f+2     :     0.006925
      f-2     :     0.005497
      f+3     :     0.006390
      f-3     :     0.005900
 47 C s       :     2.778477  s :     2.778477
      pz      :     1.007677  p :     3.014438
      px      :     1.005165
      py      :     1.001596
      dz2     :     0.087117  d :     0.431938
      dxz     :     0.054863
      dyz     :     0.118562
      dx2y2   :     0.100508
      dxy     :     0.070890
      f0      :     0.007538  f :     0.048564
      f+1     :     0.006806
      f-1     :     0.007092
      f+2     :     0.005332
      f-2     :     0.009063
      f+3     :     0.005467
      f-3     :     0.007266
 48 C s       :     2.768112  s :     2.768112
      pz      :     1.007512  p :     3.021768
      px      :     1.009044
      py      :     1.005212
      dz2     :     0.105396  d :     0.435778
      dxz     :     0.086908
      dyz     :     0.092173
      dx2y2   :     0.064995
      dxy     :     0.086306
      f0      :     0.010090  f :     0.049736
      f+1     :     0.005652
      f-1     :     0.008344
      f+2     :     0.009099
      f-2     :     0.006551
      f+3     :     0.006035
      f-3     :     0.003964
 49 C s       :     2.774196  s :     2.774196
      pz      :     0.994719  p :     3.032938
      px      :     1.031395
      py      :     1.006824
      dz2     :     0.080883  d :     0.410924
      dxz     :     0.097386
      dyz     :     0.086028
      dx2y2   :     0.068034
      dxy     :     0.078592
      f0      :     0.005468  f :     0.045739
      f+1     :     0.007004
      f-1     :     0.008527
      f+2     :     0.007317
      f-2     :     0.005980
      f+3     :     0.003613
      f-3     :     0.007830
 50 H s       :     0.800617  s :     0.800617
      pz      :     0.015425  p :     0.066718
      px      :     0.037249
      py      :     0.014044
 51 H s       :     0.799633  s :     0.799633
      pz      :     0.019777  p :     0.067387
      px      :     0.017350
      py      :     0.030260
 52 H s       :     0.802983  s :     0.802983
      pz      :     0.015174  p :     0.064793
      px      :     0.021831
      py      :     0.027788
 53 H s       :     0.805752  s :     0.805752
      pz      :     0.031470  p :     0.077894
      px      :     0.026691
      py      :     0.019733
 54 H s       :     0.804284  s :     0.804284
      pz      :     0.012207  p :     0.057041
      px      :     0.032329
      py      :     0.012504
 55 H s       :     0.801139  s :     0.801139
      pz      :     0.026213  p :     0.065043
      px      :     0.015406
      py      :     0.023424
 56 H s       :     0.798525  s :     0.798525
      pz      :     0.016815  p :     0.063366
      px      :     0.031326
      py      :     0.015225
 57 H s       :     0.800051  s :     0.800051
      pz      :     0.015658  p :     0.066538
      px      :     0.021430
      py      :     0.029450
 58 H s       :     0.802086  s :     0.802086
      pz      :     0.030079  p :     0.065502
      px      :     0.021041
      py      :     0.014381
 59 H s       :     0.801990  s :     0.801990
      pz      :     0.019465  p :     0.071162
      px      :     0.030682
      py      :     0.021016
 60 C s       :     2.782447  s :     2.782447
      pz      :     0.989438  p :     3.033254
      px      :     1.035001
      py      :     1.008816
      dz2     :     0.105989  d :     0.405468
      dxz     :     0.077375
      dyz     :     0.083125
      dx2y2   :     0.083799
      dxy     :     0.055180
      f0      :     0.007085  f :     0.044180
      f+1     :     0.007420
      f-1     :     0.008028
      f+2     :     0.006035
      f-2     :     0.008265
      f+3     :     0.004777
      f-3     :     0.002571
 61 C s       :     2.776998  s :     2.776998
      pz      :     0.988453  p :     3.034862
      px      :     1.034398
      py      :     1.012011
      dz2     :     0.077564  d :     0.419999
      dxz     :     0.083001
      dyz     :     0.112376
      dx2y2   :     0.072724
      dxy     :     0.074333
      f0      :     0.007826  f :     0.045573
      f+1     :     0.005357
      f-1     :     0.007342
      f+2     :     0.005394
      f-2     :     0.006597
      f+3     :     0.004297
      f-3     :     0.008758
 62 C s       :     2.792093  s :     2.792093
      pz      :     0.985768  p :     3.027500
      px      :     1.024639
      py      :     1.017094
      dz2     :     0.088133  d :     0.381729
      dxz     :     0.064854
      dyz     :     0.075449
      dx2y2   :     0.091976
      dxy     :     0.061317
      f0      :     0.007843  f :     0.043356
      f+1     :     0.006648
      f-1     :     0.007767
      f+2     :     0.004095
      f-2     :     0.005154
      f+3     :     0.006290
      f-3     :     0.005560
 63 C s       :     2.796982  s :     2.796982
      pz      :     0.977792  p :     3.025466
      px      :     1.036156
      py      :     1.011518
      dz2     :     0.090192  d :     0.390502
      dxz     :     0.076113
      dyz     :     0.091640
      dx2y2   :     0.073443
      dxy     :     0.059114
      f0      :     0.006371  f :     0.041319
      f+1     :     0.006069
      f-1     :     0.007834
      f+2     :     0.005949
      f-2     :     0.005798
      f+3     :     0.005722
      f-3     :     0.003574
 64 C s       :     2.790891  s :     2.790891
      pz      :     1.003641  p :     3.031016
      px      :     1.016417
      py      :     1.010959
      dz2     :     0.057116  d :     0.396654
      dxz     :     0.101688
      dyz     :     0.090814
      dx2y2   :     0.072724
      dxy     :     0.074312
      f0      :     0.008061  f :     0.044447
      f+1     :     0.004805
      f-1     :     0.006876
      f+2     :     0.007206
      f-2     :     0.005877
      f+3     :     0.004030
      f-3     :     0.007592
 65 H s       :     0.802057  s :     0.802057
      pz      :     0.014758  p :     0.066718
      px      :     0.019160
      py      :     0.032800
 66 H s       :     0.805880  s :     0.805880
      pz      :     0.015589  p :     0.070130
      px      :     0.036614
      py      :     0.017926
 67 H s       :     0.795723  s :     0.795723
      pz      :     0.019501  p :     0.069538
      px      :     0.030254
      py      :     0.019784
 68 H s       :     0.802473  s :     0.802473
      pz      :     0.027684  p :     0.064908
      px      :     0.018090
      py      :     0.019134
 69 H s       :     0.805068  s :     0.805068
      pz      :     0.018086  p :     0.068652
      px      :     0.020097
      py      :     0.030469
 70 H s       :     0.800675  s :     0.800675
      pz      :     0.016659  p :     0.066599
      px      :     0.035967
      py      :     0.013974
 71 H s       :     0.804288  s :     0.804288
      pz      :     0.016983  p :     0.065027
      px      :     0.019969
      py      :     0.028075
 72 H s       :     0.807255  s :     0.807255
      pz      :     0.018088  p :     0.068130
      px      :     0.034573
      py      :     0.015470
 73 H s       :     0.794723  s :     0.794723
      pz      :     0.018634  p :     0.063602
      px      :     0.030120
      py      :     0.014848
 74 H s       :     0.808216  s :     0.808216
      pz      :     0.023379  p :     0.066921
      px      :     0.022278
      py      :     0.021264
 75 C s       :     2.774360  s :     2.774360
      pz      :     0.986010  p :     3.019670
      px      :     1.021717
      py      :     1.011943
      dz2     :     0.078139  d :     0.443130
      dxz     :     0.098894
      dyz     :     0.110972
      dx2y2   :     0.066885
      dxy     :     0.088240
      f0      :     0.005679  f :     0.048300
      f+1     :     0.006984
      f-1     :     0.009533
      f+2     :     0.006505
      f-2     :     0.006758
      f+3     :     0.005112
      f-3     :     0.007728
 76 C s       :     2.768162  s :     2.768162
      pz      :     1.000299  p :     3.016784
      px      :     1.015920
      py      :     1.000565
      dz2     :     0.103554  d :     0.443770
      dxz     :     0.103024
      dyz     :     0.089751
      dx2y2   :     0.079079
      dxy     :     0.068361
      f0      :     0.008757  f :     0.050289
      f+1     :     0.006381
      f-1     :     0.009972
      f+2     :     0.009219
      f-2     :     0.006442
      f+3     :     0.006166
      f-3     :     0.003351
 77 C s       :     2.766052  s :     2.766052
      pz      :     1.013218  p :     3.028359
      px      :     1.008795
      py      :     1.006347
      dz2     :     0.085878  d :     0.419590
      dxz     :     0.055917
      dyz     :     0.116931
      dx2y2   :     0.090260
      dxy     :     0.070603
      f0      :     0.009063  f :     0.049028
      f+1     :     0.008233
      f-1     :     0.006501
      f+2     :     0.005700
      f-2     :     0.006607
      f+3     :     0.004446
      f-3     :     0.008479
 78 C s       :     2.769940  s :     2.769940
      pz      :     1.000889  p :     3.023018
      px      :     1.015648
      py      :     1.006482
      dz2     :     0.087055  d :     0.415745
      dxz     :     0.096649
      dyz     :     0.065177
      dx2y2   :     0.073715
      dxy     :     0.093149
      f0      :     0.006772  f :     0.046144
      f+1     :     0.006686
      f-1     :     0.006921
      f+2     :     0.007073
      f-2     :     0.005744
      f+3     :     0.006988
      f-3     :     0.005960
 79 C s       :     2.781929  s :     2.781929
      pz      :     0.997489  p :     3.023557
      px      :     1.016092
      py      :     1.009976
      dz2     :     0.090733  d :     0.398139
      dxz     :     0.076908
      dyz     :     0.083491
      dx2y2   :     0.097957
      dxy     :     0.049051
      f0      :     0.007859  f :     0.045303
      f+1     :     0.007440
      f-1     :     0.005792
      f+2     :     0.006892
      f-2     :     0.007906
      f+3     :     0.003552
      f-3     :     0.005862
 80 H s       :     0.800593  s :     0.800593
      pz      :     0.017825  p :     0.060192
      px      :     0.022708
      py      :     0.019659
 81 H s       :     0.804749  s :     0.804749
      pz      :     0.029085  p :     0.066303
      px      :     0.018836
      py      :     0.018383
 82 H s       :     0.798383  s :     0.798383
      pz      :     0.019417  p :     0.062161
      px      :     0.028777
      py      :     0.013967
 83 H s       :     0.802101  s :     0.802101
      pz      :     0.013438  p :     0.063091
      px      :     0.018482
      py      :     0.031171
 84 H s       :     0.793802  s :     0.793802
      pz      :     0.013323  p :     0.060565
      px      :     0.031328
      py      :     0.015913
 85 H s       :     0.804324  s :     0.804324
      pz      :     0.026294  p :     0.072740
      px      :     0.016951
      py      :     0.029496
 86 H s       :     0.801104  s :     0.801104
      pz      :     0.016626  p :     0.068798
      px      :     0.022298
      py      :     0.029874
 87 H s       :     0.791232  s :     0.791232
      pz      :     0.029802  p :     0.070130
      px      :     0.025269
      py      :     0.015059
 88 H s       :     0.803817  s :     0.803817
      pz      :     0.017140  p :     0.063382
      px      :     0.013203
      py      :     0.033040
 89 H s       :     0.803655  s :     0.803655
      pz      :     0.015634  p :     0.068251
      px      :     0.034664
      py      :     0.017953


                      *****************************
                      * 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      6.2421     6.0000    -0.2421     3.9975     3.6794     0.3181
  1 C      6.2078     6.0000    -0.2078     4.0129     3.6988     0.3141
  2 C      6.1909     6.0000    -0.1909     3.9692     3.6554     0.3138
  3 C      6.2735     6.0000    -0.2735     3.9928     3.6695     0.3233
  4 C      6.2122     6.0000    -0.2122     4.0026     3.6819     0.3207
  5 H      0.8868     1.0000     0.1132     0.9726     0.9211     0.0515
  6 H      0.8741     1.0000     0.1259     0.9731     0.9233     0.0498
  7 H      0.9017     1.0000     0.0983     0.9916     0.9401     0.0515
  8 H      0.8872     1.0000     0.1128     0.9772     0.9262     0.0510
  9 H      0.8887     1.0000     0.1113     0.9754     0.9242     0.0512
 10 H      0.8972     1.0000     0.1028     0.9784     0.9290     0.0494
 11 H      0.8692     1.0000     0.1308     0.9765     0.9251     0.0514
 12 H      0.8945     1.0000     0.1055     0.9702     0.9179     0.0523
 13 H      0.8800     1.0000     0.1200     0.9728     0.9185     0.0543
 14 H      0.8866     1.0000     0.1134     0.9703     0.9172     0.0530
 15 C      6.2519     6.0000    -0.2519     4.0197     3.7049     0.3148
 16 C      6.2109     6.0000    -0.2109     3.9682     3.6520     0.3162
 17 C      6.2321     6.0000    -0.2321     4.0009     3.6718     0.3290
 18 C      6.2119     6.0000    -0.2119     3.9809     3.6613     0.3196
 19 C      6.2055     6.0000    -0.2055     3.9891     3.6665     0.3226
 20 H      0.8766     1.0000     0.1234     0.9702     0.9203     0.0499
 21 H      0.8829     1.0000     0.1171     0.9761     0.9247     0.0514
 22 H      0.8775     1.0000     0.1225     0.9723     0.9211     0.0511
 23 H      0.8851     1.0000     0.1149     0.9823     0.9319     0.0504
 24 H      0.8860     1.0000     0.1140     0.9721     0.9184     0.0537
 25 H      0.8873     1.0000     0.1127     0.9755     0.9217     0.0537
 26 H      0.9223     1.0000     0.0777     1.0079     0.9536     0.0543
 27 H      0.8937     1.0000     0.1063     0.9826     0.9308     0.0518
 28 H      0.8781     1.0000     0.1219     0.9722     0.9184     0.0538
 29 H      0.8967     1.0000     0.1033     0.9811     0.9262     0.0549
 30 C      6.1291     6.0000    -0.1291     3.9103     3.6018     0.3085
 31 C      6.2038     6.0000    -0.2038     3.9859     3.6841     0.3018
 32 C      6.2404     6.0000    -0.2404     4.0055     3.6886     0.3169
 33 C      6.1812     6.0000    -0.1812     3.9732     3.6646     0.3086
 34 C      6.2880     6.0000    -0.2880     3.9982     3.6764     0.3219
 35 H      0.9364     1.0000     0.0636     1.0244     0.9700     0.0545
 36 H      0.8996     1.0000     0.1004     0.9835     0.9307     0.0528
 37 H      0.8975     1.0000     0.1025     0.9746     0.9229     0.0517
 38 H      0.8944     1.0000     0.1056     0.9799     0.9335     0.0464
 39 H      0.8926     1.0000     0.1074     0.9803     0.9284     0.0518
 40 H      0.8875     1.0000     0.1125     0.9770     0.9265     0.0505
 41 H      0.8836     1.0000     0.1164     0.9769     0.9270     0.0499
 42 H      0.8945     1.0000     0.1055     0.9794     0.9292     0.0503
 43 H      0.8814     1.0000     0.1186     0.9768     0.9281     0.0488
 44 H      0.8974     1.0000     0.1026     0.9726     0.9179     0.0547
 45 C      6.1519     6.0000    -0.1519     3.9661     3.6495     0.3166
 46 C      6.2820     6.0000    -0.2820     3.9845     3.6676     0.3169
 47 C      6.2153     6.0000    -0.2153     3.9713     3.6545     0.3168
 48 C      6.1953     6.0000    -0.1953     3.9714     3.6634     0.3080
 49 C      6.2585     6.0000    -0.2585     4.0178     3.6999     0.3180
 50 H      0.8970     1.0000     0.1030     0.9949     0.9444     0.0505
 51 H      0.8985     1.0000     0.1015     0.9925     0.9405     0.0519
 52 H      0.8803     1.0000     0.1197     0.9736     0.9229     0.0507
 53 H      0.8884     1.0000     0.1116     0.9751     0.9266     0.0485
 54 H      0.8921     1.0000     0.1079     0.9740     0.9199     0.0541
 55 H      0.8901     1.0000     0.1099     0.9762     0.9248     0.0514
 56 H      0.8924     1.0000     0.1076     0.9795     0.9280     0.0515
 57 H      0.8921     1.0000     0.1079     0.9773     0.9270     0.0502
 58 H      0.8801     1.0000     0.1199     0.9732     0.9221     0.0511
 59 H      0.8882     1.0000     0.1118     0.9761     0.9263     0.0498
 60 C      6.2477     6.0000    -0.2477     3.9769     3.6569     0.3200
 61 C      6.2457     6.0000    -0.2457     3.9857     3.6674     0.3183
 62 C      6.1809     6.0000    -0.1809     3.9865     3.6704     0.3161
 63 C      6.2553     6.0000    -0.2553     3.9895     3.6653     0.3241
 64 C      6.2054     6.0000    -0.2054     3.9600     3.6406     0.3193
 65 H      0.8953     1.0000     0.1047     0.9760     0.9236     0.0524
 66 H      0.8742     1.0000     0.1258     0.9749     0.9254     0.0495
 67 H      0.8938     1.0000     0.1062     0.9771     0.9250     0.0521
 68 H      0.8765     1.0000     0.1235     0.9722     0.9211     0.0511
 69 H      0.8825     1.0000     0.1175     0.9807     0.9325     0.0482
 70 H      0.8928     1.0000     0.1072     0.9808     0.9302     0.0506
 71 H      0.8882     1.0000     0.1118     0.9734     0.9214     0.0520
 72 H      0.8867     1.0000     0.1133     0.9793     0.9288     0.0505
 73 H      0.9004     1.0000     0.0996     0.9767     0.9229     0.0539
 74 H      0.8749     1.0000     0.1251     0.9747     0.9255     0.0491
 75 C      6.2499     6.0000    -0.2499     3.9672     3.6474     0.3198
 76 C      6.2100     6.0000    -0.2100     3.9903     3.6787     0.3116
 77 C      6.2146     6.0000    -0.2146     4.0021     3.6907     0.3114
 78 C      6.1883     6.0000    -0.1883     3.9837     3.6698     0.3139
 79 C      6.2168     6.0000    -0.2168     3.9962     3.6815     0.3148
 80 H      0.8979     1.0000     0.1021     0.9708     0.9157     0.0551
 81 H      0.8822     1.0000     0.1178     0.9715     0.9203     0.0512
 82 H      0.8913     1.0000     0.1087     0.9753     0.9229     0.0524
 83 H      0.8933     1.0000     0.1067     0.9746     0.9229     0.0517
 84 H      0.8977     1.0000     0.1023     0.9765     0.9235     0.0531
 85 H      0.8822     1.0000     0.1178     0.9804     0.9327     0.0478
 86 H      0.8893     1.0000     0.1107     0.9777     0.9288     0.0490
 87 H      0.9076     1.0000     0.0924     0.9977     0.9454     0.0523
 88 H      0.8867     1.0000     0.1133     0.9812     0.9306     0.0505
 89 H      0.8915     1.0000     0.1085     0.9784     0.9286     0.0498

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9205 B(  0-C ,  4-C ) :   0.9329 B(  0-C ,  5-H ) :   0.9332 
B(  0-C ,  6-H ) :   0.9343 B(  1-C ,  2-C ) :   0.9304 B(  1-C ,  7-H ) :   0.9412 
B(  1-C ,  8-H ) :   0.9326 B(  2-C ,  3-C ) :   0.9097 B(  2-C ,  9-H ) :   0.9269 
B(  2-C , 10-H ) :   0.9439 B(  3-C ,  4-C ) :   0.9237 B(  3-C , 11-H ) :   0.9261 
B(  3-C , 12-H ) :   0.9405 B(  4-C , 13-H ) :   0.9262 B(  4-C , 14-H ) :   0.9266 
B( 15-C , 16-C ) :   0.9248 B( 15-C , 19-C ) :   0.9294 B( 15-C , 20-H ) :   0.9387 
B( 15-C , 21-H ) :   0.9303 B( 16-C , 17-C ) :   0.9106 B( 16-C , 22-H ) :   0.9245 
B( 16-C , 23-H ) :   0.9463 B( 17-C , 18-C ) :   0.9115 B( 17-C , 24-H ) :   0.9310 
B( 17-C , 25-H ) :   0.9348 B( 18-C , 19-C ) :   0.9229 B( 18-C , 26-H ) :   0.9404 
B( 18-C , 27-H ) :   0.9330 B( 19-C , 28-H ) :   0.9303 B( 19-C , 29-H ) :   0.9294 
B( 30-C , 31-C ) :   0.9151 B( 30-C , 34-C ) :   0.8916 B( 30-C , 35-H ) :   0.9460 
B( 30-C , 36-H ) :   0.9335 B( 31-C , 32-C ) :   0.9126 B( 31-C , 37-H ) :   0.9353 
B( 31-C , 38-H ) :   0.9549 B( 32-C , 33-C ) :   0.9249 B( 32-C , 39-H ) :   0.9370 
B( 32-C , 40-H ) :   0.9398 B( 33-C , 34-C ) :   0.9112 B( 33-C , 41-H ) :   0.9356 
B( 33-C , 42-H ) :   0.9472 B( 34-C , 43-H ) :   0.9405 B( 34-C , 44-H ) :   0.9374 
B( 45-C , 46-C ) :   0.9026 B( 45-C , 49-C ) :   0.9125 B( 45-C , 50-H ) :   0.9388 
B( 45-C , 51-H ) :   0.9396 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9373 
B( 46-C , 53-H ) :   0.9473 B( 47-C , 48-C ) :   0.9200 B( 47-C , 54-H ) :   0.9332 
B( 47-C , 55-H ) :   0.9415 B( 48-C , 49-C ) :   0.9191 B( 48-C , 56-H ) :   0.9366 
B( 48-C , 57-H ) :   0.9446 B( 49-C , 58-H ) :   0.9356 B( 49-C , 59-H ) :   0.9458 
B( 60-C , 61-C ) :   0.9042 B( 60-C , 64-C ) :   0.8990 B( 60-C , 65-H ) :   0.9382 
B( 60-C , 66-H ) :   0.9448 B( 61-C , 62-C ) :   0.9194 B( 61-C , 67-H ) :   0.9480 
B( 61-C , 68-H ) :   0.9328 B( 62-C , 63-C ) :   0.9073 B( 62-C , 69-H ) :   0.9408 
B( 62-C , 70-H ) :   0.9363 B( 63-C , 64-C ) :   0.9144 B( 63-C , 71-H ) :   0.9395 
B( 63-C , 72-H ) :   0.9408 B( 64-C , 73-H ) :   0.9419 B( 64-C , 74-H ) :   0.9329 
B( 75-C , 76-C ) :   0.9188 B( 75-C , 79-C ) :   0.9151 B( 75-C , 80-H ) :   0.9369 
B( 75-C , 81-H ) :   0.9343 B( 76-C , 77-C ) :   0.9269 B( 76-C , 82-H ) :   0.9298 
B( 76-C , 83-H ) :   0.9428 B( 77-C , 78-C ) :   0.9131 B( 77-C , 84-H ) :   0.9329 
B( 77-C , 85-H ) :   0.9413 B( 78-C , 79-C ) :   0.9164 B( 78-C , 86-H ) :   0.9395 
B( 78-C , 87-H ) :   0.9529 B( 79-C , 88-H ) :   0.9316 B( 79-C , 89-H ) :   0.9438 



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

Total time                : 1749.591 sec
Integral trafo            :   17.092 sec (  1.0%)
FC preparation            :   38.109 sec (  2.2%)
I/O of integrals          :    0.555 sec (  0.0%)
K(i,j) Operators          :  102.658 sec (  5.9%)
T(i,j) pair energies      :    9.398 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.846 sec (  0.0%)
Gamma(ia|P)               :   93.930 sec (  5.4%)
Gamma-Trafo               :    6.823 sec (  0.4%)
D(virtual)                :    2.815 sec (  0.2%)
D(internal)               :  233.913 sec ( 13.4%)
W(virtual)                :    5.610 sec (  0.3%)
W(internal)               :  510.281 sec ( 29.2%)
L(virtual)                :   89.232 sec (  5.1%)
L(internal)               :    3.567 sec (  0.2%)
G(D)                      :   21.260 sec (  1.2%)
G(Z)                      :   22.062 sec (  1.3%)
Z-Vector Solution         :   53.535 sec (  3.1%)
3-Index Derivative        :  110.109 sec (  6.3%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   22.420 sec (  1.3%)
Separable Gradient (COSX) :  167.521 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.250545800 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00491823  -0.00321986  -0.03932903
  1:   0.01428487  -0.01829302   0.00941278
  2:  -0.00773897   0.00794836   0.02078993
  3:  -0.01434463   0.01505974   0.00189789
  4:  -0.01282941  -0.03646053   0.04325992
  5:  -0.00546720  -0.00502691   0.00330291
  6:   0.00348759   0.00631972   0.01224805
  7:   0.00340141   0.00924703  -0.01384969
  8:   0.01285218  -0.00572356   0.01029409
  9:  -0.00657667  -0.00673199  -0.00554965
 10:  -0.01423838   0.02451031   0.00252469
 11:   0.02427309   0.00060044  -0.00170092
 12:   0.00122780  -0.01117055  -0.01379868
 13:  -0.01577680   0.01001537  -0.02761831
 14:   0.02286840   0.01305996  -0.00039546
 15:  -0.03554956   0.00941182   0.00853737
 16:   0.01075797   0.03051939  -0.01549226
 17:   0.00504215   0.00130548  -0.02436177
 18:   0.00776991   0.01322258  -0.02668029
 19:  -0.03037746  -0.03400293  -0.00190227
 20:   0.00143260  -0.00529540  -0.00282188
 21:   0.00994334   0.00825106   0.00334267
 22:  -0.00091028  -0.01689925   0.00680738
 23:   0.01325010   0.00057310   0.01390578
 24:   0.01190463  -0.02334852   0.02032081
 25:  -0.02016003   0.01241690  -0.00542878
 26:   0.00053327  -0.01077052   0.00844994
 27:   0.00499580  -0.00443827   0.00124300
 28:   0.02234433  -0.00840057   0.02741165
 29:  -0.00315059   0.02665386  -0.01422109
 30:  -0.01082533  -0.06749481   0.00188751
 31:   0.00316843   0.01160341  -0.06484646
 32:   0.00180153   0.00179188  -0.01712042
 33:   0.01011094   0.01477991   0.00079746
 34:  -0.00448506  -0.00015329   0.03368491
 35:  -0.00887946  -0.00455807   0.00497582
 36:   0.01677610   0.00115458   0.01326930
 37:   0.00307813   0.00143681   0.01165121
 38:  -0.02171537   0.03502637   0.04848208
 39:   0.00929365  -0.00521849   0.00946730
 40:   0.00996610  -0.00564800  -0.00501905
 41:  -0.00110070   0.00304347  -0.00444704
 42:   0.01659815   0.00253125   0.00229660
 43:  -0.00657715  -0.01189109  -0.03715748
 44:  -0.01669708   0.02377147   0.00029580
 45:   0.02999773  -0.00530128   0.00894880
 46:   0.02561763  -0.00240802  -0.02818921
 47:   0.03669660   0.00072670   0.01437831
 48:   0.01542197  -0.01059864  -0.01124132
 49:  -0.00053263   0.01172598   0.00113871
 50:   0.00059513   0.00446562  -0.01195411
 51:  -0.01389562   0.00772098  -0.00260496
 52:   0.00178712  -0.00211385  -0.01080490
 53:  -0.04289672  -0.00039275   0.03322096
 54:  -0.02653029  -0.00566471  -0.00869196
 55:  -0.00359035   0.01033055   0.00630948
 56:  -0.00934938  -0.00391398  -0.00504293
 57:   0.00055066  -0.00813790   0.00357974
 58:   0.00635295   0.02025869   0.00923236
 59:  -0.02030405  -0.01602147   0.00192374
 60:  -0.05065237  -0.02093383   0.00109419
 61:   0.02440532   0.00121357  -0.02031097
 62:  -0.01812219  -0.03916813   0.05799793
 63:   0.01445804   0.01463872  -0.00110277
 64:   0.04345013   0.01920961  -0.01735835
 65:  -0.00855320  -0.00255845  -0.00671313
 66:   0.01840263   0.01421839  -0.01094195
 67:   0.01953737   0.00011428  -0.00307396
 68:  -0.00615105  -0.00639338   0.01386272
 69:  -0.00412090   0.01078987  -0.00161804
 70:   0.00285851   0.00612483  -0.01376622
 71:  -0.00158678  -0.00462324   0.00082641
 72:  -0.00947729   0.00253627  -0.00457017
 73:  -0.02042815   0.00666831   0.01075429
 74:  -0.00325104  -0.00220968  -0.00566451
 75:  -0.04321086  -0.00858842   0.04640905
 76:   0.01717926  -0.02137152   0.02663333
 77:   0.03931378   0.03470351   0.03295810
 78:  -0.03169236  -0.00004709  -0.00894822
 79:   0.02828472  -0.01078817   0.00056591
 80:   0.00486284   0.00973452  -0.01352207
 81:   0.01650075   0.00611651  -0.01069869
 82:  -0.00216080   0.00153123  -0.01460840
 83:  -0.00144427   0.00687410  -0.00236933
 84:  -0.01120994  -0.01319460  -0.00275298
 85:  -0.01186785  -0.01124686  -0.03075669
 86:   0.00849077   0.01044151  -0.00133010
 87:  -0.00172412   0.00275760  -0.00757797
 88:  -0.00047627  -0.00861349  -0.00394480
 89:  -0.01035419   0.00224510  -0.00824602

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.284506
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.250545800114
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (34.337893, 35.736592 28.748569)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20300      -0.73319       0.48335
Nuclear contribution   :     -0.16870       0.77924      -0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.03430       0.04605       0.06561
                        -----------------------------------------
Magnitude (a.u.)       :      0.08719
Magnitude (Debye)      :      0.22162



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002780     0.002182     0.001587 
Rotational constants in MHz :    83.353926    65.421047    47.571805 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.019211    -0.064560     0.055365 
x,y,z [Debye]:     0.048831    -0.164100     0.140727 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (34.337893, 35.736592 28.748569)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20233      -0.73182       0.48286
Nuclear contribution   :     -0.16870       0.77924      -0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.03363       0.04742       0.06512
                        -----------------------------------------
Magnitude (a.u.)       :      0.08729
Magnitude (Debye)      :      0.22189



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002780     0.002182     0.001587 
Rotational constants in MHz :    83.353926    65.421047    47.571805 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.018253    -0.063979     0.056515 
x,y,z [Debye]:     0.046395    -0.162622     0.143649 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (34.337893, 35.736592 28.748569)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.18631      -0.70586       0.46367
Nuclear contribution   :     -0.16870       0.77924      -0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.01761       0.07338       0.04594
                        -----------------------------------------
Magnitude (a.u.)       :      0.08835
Magnitude (Debye)      :      0.22456



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002780     0.002182     0.001587 
Rotational constants in MHz :    83.353926    65.421047    47.571805 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.002621    -0.043028     0.077114 
x,y,z [Debye]:    -0.006661    -0.109369     0.196008 

 

Timings for individual modules:

Sum of individual times         ...     1984.748 sec (=  33.079 min)
GTO integral calculation        ...        5.623 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      225.582 sec (=   3.760 min)  11.4 %
MP2 module                      ...     1753.544 sec (=  29.226 min)  88.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 11 seconds 94 msec
