
                                 *****************
                                 * 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  14.97  19.97  16.23  #1
| 14>   C  16.2  19.46  16.92  #2
| 15>   C  16.36  20.22  18.22  #3
| 16>   C  14.96  20.78  18.66  #4
| 17>   C  14.09  20.43  17.44  #5
| 18>   H  14.39  19.23  15.68  #6
| 19>   H  15.06  20.89  15.59  #7
| 20>   H  17.12  19.57  16.28  #8
| 21>   H  16.07  18.38  16.97  #9
| 22>   H  17.16  21.06  18.08  #10
| 23>   H  16.73  19.61  19.07  #11
| 24>   H  15.03  21.81  18.78  #12
| 25>   H  14.63  20.4  19.61  #13
| 26>   H  13.44  21.3  17.27  #14
| 27>   H  13.44  19.56  17.65  #15
| 28>   C  16.14  16.34  14.74  #16
| 29>   C  15.67  15.39  13.73  #17
| 30>   C  16.62  15.25  12.58  #18
| 31>   C  17.76  16.16  12.86  #19
| 32>   C  17.48  16.84  14.17  #20
| 33>   H  16.36  15.81  15.66  #21
| 34>   H  15.38  17.14  14.87  #22
| 35>   H  14.79  15.75  13.23  #23
| 36>   H  15.37  14.49  14.14  #24
| 37>   H  16.11  15.58  11.68  #25
| 38>   H  16.95  14.24  12.32  #26
| 39>   H  17.96  16.91  12.07  #27
| 40>   H  18.64  15.53  12.84  #28
| 41>   H  17.4  17.92  14.12  #29
| 42>   H  18.29  16.63  14.86  #30
| 43>   C  20.1  16.08  6.87  #31
| 44>   C  20.63  16.71  8.15  #32
| 45>   C  19.48  17.48  8.8  #33
| 46>   C  18.17  17.27  8  #34
| 47>   C  18.53  16.48  6.78  #35
| 48>   H  20.23  15.01  6.93  #36
| 49>   H  20.63  16.41  5.98  #37
| 50>   H  21.51  17.3  7.94  #38
| 51>   H  20.97  15.95  8.88  #39
| 52>   H  19.75  18.52  8.98  #40
| 53>   H  19.43  17.01  9.73  #41
| 54>   H  17.73  18.24  7.65  #42
| 55>   H  17.42  16.85  8.59  #43
| 56>   H  18.23  16.92  5.83  #44
| 57>   H  17.91  15.63  6.89  #45
| 58>   C  12.66  12.25  13.81  #46
| 59>   C  13.25  11.46  15.02  #47
| 60>   C  14.29  10.45  14.42  #48
| 61>   C  13.99  10.25  12.95  #49
| 62>   C  13.03  11.38  12.53  #50
| 63>   H  13.19  13.15  13.78  #51
| 64>   H  11.62  12.42  13.92  #52
| 65>   H  12.42  10.88  15.51  #53
| 66>   H  13.73  12.18  15.75  #54
| 67>   H  14.33  9.58  15.08  #55
| 68>   H  15.31  10.84  14.5  #56
| 69>   H  13.68  9.21  12.69  #57
| 70>   H  14.9  10.33  12.35  #58
| 71>   H  12.18  10.88  12.07  #59
| 72>   H  13.49  11.98  11.7  #60
| 73>   C  22.26  17.04  12.2  #61
| 74>   C  23.3  17.79  11.23  #62
| 75>   C  22.49  19.01  10.74  #63
| 76>   C  21.35  19.24  11.75  #64
| 77>   C  21.25  18  12.66  #65
| 78>   H  22.67  16.6  13.08  #66
| 79>   H  21.7  16.21  11.7  #67
| 80>   H  23.77  17.15  10.49  #68
| 81>   H  24.11  18.08  11.86  #69
| 82>   H  22.25  18.8  9.65  #70
| 83>   H  23.02  19.93  10.79  #71
| 84>   H  20.36  19.38  11.36  #72
| 85>   H  21.53  20.12  12.36  #73
| 86>   H  20.22  17.64  12.69  #74
| 87>   H  21.44  18.36  13.7  #75
| 88>   C  19.66  11.64  15.72  #76
| 89>   C  18.98  11.31  17.07  #77
| 90>   C  17.77  12.22  17.16  #78
| 91>   C  17.69  13.14  15.95  #79
| 92>   C  18.82  12.8  15.01  #80
| 93>   H  19.74  10.75  15.08  #81
| 94>   H  20.75  11.94  15.8  #82
| 95>   H  19.72  11.47  17.94  #83
| 96>   H  18.7  10.22  17.2  #84
| 97>   H  17.84  12.83  18.07  #85
| 98>   H  16.86  11.69  17.16  #86
| 99>   H  17.7  14.19  16.18  #87
|100>   H  16.77  13  15.41  #88
|101>   H  19.52  13.6  14.81  #89
|102>   H  18.41  12.46  13.99  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     14.970000   19.970000   16.230000
  C     16.200000   19.460000   16.920000
  C     16.360000   20.220000   18.220000
  C     14.960000   20.780000   18.660000
  C     14.090000   20.430000   17.440000
  H     14.390000   19.230000   15.680000
  H     15.060000   20.890000   15.590000
  H     17.120000   19.570000   16.280000
  H     16.070000   18.380000   16.970000
  H     17.160000   21.060000   18.080000
  H     16.730000   19.610000   19.070000
  H     15.030000   21.810000   18.780000
  H     14.630000   20.400000   19.610000
  H     13.440000   21.300000   17.270000
  H     13.440000   19.560000   17.650000
  C     16.140000   16.340000   14.740000
  C     15.670000   15.390000   13.730000
  C     16.620000   15.250000   12.580000
  C     17.760000   16.160000   12.860000
  C     17.480000   16.840000   14.170000
  H     16.360000   15.810000   15.660000
  H     15.380000   17.140000   14.870000
  H     14.790000   15.750000   13.230000
  H     15.370000   14.490000   14.140000
  H     16.110000   15.580000   11.680000
  H     16.950000   14.240000   12.320000
  H     17.960000   16.910000   12.070000
  H     18.640000   15.530000   12.840000
  H     17.400000   17.920000   14.120000
  H     18.290000   16.630000   14.860000
  C     20.100000   16.080000    6.870000
  C     20.630000   16.710000    8.150000
  C     19.480000   17.480000    8.800000
  C     18.170000   17.270000    8.000000
  C     18.530000   16.480000    6.780000
  H     20.230000   15.010000    6.930000
  H     20.630000   16.410000    5.980000
  H     21.510000   17.300000    7.940000
  H     20.970000   15.950000    8.880000
  H     19.750000   18.520000    8.980000
  H     19.430000   17.010000    9.730000
  H     17.730000   18.240000    7.650000
  H     17.420000   16.850000    8.590000
  H     18.230000   16.920000    5.830000
  H     17.910000   15.630000    6.890000
  C     12.660000   12.250000   13.810000
  C     13.250000   11.460000   15.020000
  C     14.290000   10.450000   14.420000
  C     13.990000   10.250000   12.950000
  C     13.030000   11.380000   12.530000
  H     13.190000   13.150000   13.780000
  H     11.620000   12.420000   13.920000
  H     12.420000   10.880000   15.510000
  H     13.730000   12.180000   15.750000
  H     14.330000    9.580000   15.080000
  H     15.310000   10.840000   14.500000
  H     13.680000    9.210000   12.690000
  H     14.900000   10.330000   12.350000
  H     12.180000   10.880000   12.070000
  H     13.490000   11.980000   11.700000
  C     22.260000   17.040000   12.200000
  C     23.300000   17.790000   11.230000
  C     22.490000   19.010000   10.740000
  C     21.350000   19.240000   11.750000
  C     21.250000   18.000000   12.660000
  H     22.670000   16.600000   13.080000
  H     21.700000   16.210000   11.700000
  H     23.770000   17.150000   10.490000
  H     24.110000   18.080000   11.860000
  H     22.250000   18.800000    9.650000
  H     23.020000   19.930000   10.790000
  H     20.360000   19.380000   11.360000
  H     21.530000   20.120000   12.360000
  H     20.220000   17.640000   12.690000
  H     21.440000   18.360000   13.700000
  C     19.660000   11.640000   15.720000
  C     18.980000   11.310000   17.070000
  C     17.770000   12.220000   17.160000
  C     17.690000   13.140000   15.950000
  C     18.820000   12.800000   15.010000
  H     19.740000   10.750000   15.080000
  H     20.750000   11.940000   15.800000
  H     19.720000   11.470000   17.940000
  H     18.700000   10.220000   17.200000
  H     17.840000   12.830000   18.070000
  H     16.860000   11.690000   17.160000
  H     17.700000   14.190000   16.180000
  H     16.770000   13.000000   15.410000
  H     19.520000   13.600000   14.810000
  H     18.410000   12.460000   13.990000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   28.289200   37.737831   30.670255
   1 C     6.0000    0    12.011   30.613563   36.774071   31.974166
   2 C     6.0000    0    12.011   30.915920   38.210262   34.430810
   3 C     6.0000    0    12.011   28.270303   39.268509   35.262290
   4 C     6.0000    0    12.011   26.626241   38.607105   32.956824
   5 H     1.0000    0     1.008   27.193159   36.339434   29.630906
   6 H     1.0000    0     1.008   28.459276   39.476379   29.460830
   7 H     1.0000    0     1.008   32.352111   36.981940   30.764741
   8 H     1.0000    0     1.008   30.367899   34.733166   32.068652
   9 H     1.0000    0     1.008   32.427700   39.797632   34.166249
  10 H     1.0000    0     1.008   31.615118   37.057529   36.037077
  11 H     1.0000    0     1.008   28.402584   41.214927   35.489057
  12 H     1.0000    0     1.008   27.646693   38.550413   37.057529
  13 H     1.0000    0     1.008   25.397919   40.251167   32.635570
  14 H     1.0000    0     1.008   25.397919   36.963043   33.353666
  15 C     6.0000    0    12.011   30.500180   30.878125   27.854563
  16 C     6.0000    0    12.011   29.612009   29.082885   25.945940
  17 C     6.0000    0    12.011   31.407248   28.818324   23.772755
  18 C     6.0000    0    12.011   33.561536   30.537974   24.301878
  19 C     6.0000    0    12.011   33.032413   31.822988   26.777419
  20 H     1.0000    0     1.008   30.915920   29.876570   29.593111
  21 H     1.0000    0     1.008   29.063988   32.389906   28.100228
  22 H     1.0000    0     1.008   27.949050   29.763187   25.001077
  23 H     1.0000    0     1.008   29.045091   27.382132   26.720728
  24 H     1.0000    0     1.008   30.443488   29.441933   22.072001
  25 H     1.0000    0     1.008   32.030858   26.909700   23.281426
  26 H     1.0000    0     1.008   33.939481   31.955269   22.808994
  27 H     1.0000    0     1.008   35.224495   29.347447   24.264084
  28 H     1.0000    0     1.008   32.881235   33.863892   26.682933
  29 H     1.0000    0     1.008   34.563091   31.426146   28.081330
  30 C     6.0000    0    12.011   37.983495   30.386796   12.982419
  31 C     6.0000    0    12.011   38.985050   31.577324   15.401268
  32 C     6.0000    0    12.011   36.811865   33.032413   16.629590
  33 C     6.0000    0    12.011   34.336324   32.635570   15.117809
  34 C     6.0000    0    12.011   35.016625   31.142687   12.812343
  35 H     1.0000    0     1.008   38.229160   28.364789   13.095802
  36 H     1.0000    0     1.008   38.985050   31.010406   11.300562
  37 H     1.0000    0     1.008   40.648009   32.692262   15.004426
  38 H     1.0000    0     1.008   39.627557   30.141132   16.780768
  39 H     1.0000    0     1.008   37.322091   34.997728   16.969741
  40 H     1.0000    0     1.008   36.717379   32.144242   18.387035
  41 H     1.0000    0     1.008   33.504844   34.468605   14.456405
  42 H     1.0000    0     1.008   32.919029   31.841885   16.232747
  43 H     1.0000    0     1.008   34.449707   31.974166   11.017103
  44 H     1.0000    0     1.008   33.844995   29.536419   13.020213
  45 C     6.0000    0    12.011   23.923933   23.149145   26.097118
  46 C     6.0000    0    12.011   25.038871   21.656261   28.383687
  47 C     6.0000    0    12.011   27.004186   19.747638   27.249851
  48 C     6.0000    0    12.011   26.437269   19.369693   24.471953
  49 C     6.0000    0    12.011   24.623132   21.505083   23.678268
  50 H     1.0000    0     1.008   24.925488   24.849899   26.040426
  51 H     1.0000    0     1.008   21.958618   23.470399   26.304988
  52 H     1.0000    0     1.008   23.470399   20.560220   29.309652
  53 H     1.0000    0     1.008   25.945940   23.016864   29.763187
  54 H     1.0000    0     1.008   27.079775   18.103576   28.497070
  55 H     1.0000    0     1.008   28.931707   20.484631   27.401029
  56 H     1.0000    0     1.008   25.851454   17.404378   23.980625
  57 H     1.0000    0     1.008   28.156919   19.520871   23.338118
  58 H     1.0000    0     1.008   23.016864   20.560220   22.808994
  59 H     1.0000    0     1.008   25.492406   22.638919   22.109796
  60 C     6.0000    0    12.011   42.065304   32.200933   23.054659
  61 C     6.0000    0    12.011   44.030619   33.618228   21.221624
  62 C     6.0000    0    12.011   42.499941   35.923694   20.295659
  63 C     6.0000    0    12.011   40.345653   36.358331   22.204282
  64 C     6.0000    0    12.011   40.156680   34.015070   23.923933
  65 H     1.0000    0     1.008   42.840091   31.369454   24.717618
  66 H     1.0000    0     1.008   41.007057   30.632461   22.109796
  67 H     1.0000    0     1.008   44.918790   32.408803   19.823227
  68 H     1.0000    0     1.008   45.561297   34.166249   22.412152
  69 H     1.0000    0     1.008   42.046406   35.526851   18.235857
  70 H     1.0000    0     1.008   43.501496   37.662242   20.390145
  71 H     1.0000    0     1.008   38.474824   36.622892   21.467289
  72 H     1.0000    0     1.008   40.685804   38.021290   23.357015
  73 H     1.0000    0     1.008   38.210262   33.334769   23.980625
  74 H     1.0000    0     1.008   40.515728   34.695372   25.889248
  75 C     6.0000    0    12.011   37.152016   21.996412   29.706495
  76 C     6.0000    0    12.011   35.867002   21.372803   32.257625
  77 C     6.0000    0    12.011   33.580433   23.092453   32.427700
  78 C     6.0000    0    12.011   33.429255   24.831001   30.141132
  79 C     6.0000    0    12.011   35.564646   24.188495   28.364789
  80 H     1.0000    0     1.008   37.303194   20.314556   28.497070
  81 H     1.0000    0     1.008   39.211817   22.563330   29.857673
  82 H     1.0000    0     1.008   37.265399   21.675159   33.901687
  83 H     1.0000    0     1.008   35.337879   19.313001   32.503290
  84 H     1.0000    0     1.008   33.712714   24.245186   34.147351
  85 H     1.0000    0     1.008   31.860783   22.090899   32.427700
  86 H     1.0000    0     1.008   33.448153   26.815214   30.575769
  87 H     1.0000    0     1.008   31.690707   24.566440   29.120680
  88 H     1.0000    0     1.008   36.887454   25.700275   27.986844
  89 H     1.0000    0     1.008   34.789858   23.545988   26.437269

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.499699969994     0.00000000     0.00000000
 C      2   1   0     1.514331535695   108.11700067     0.00000000
 C      3   2   1     1.570732313286   108.97963334    23.45241268
 C      4   3   2     1.538765739156   101.58056498   353.16851649
 H      1   2   3     1.089265807781   115.97616749   215.62853283
 H      1   2   3     1.124322017929   118.32772141    84.64942169
 H      2   1   3     1.126099462747   112.04611745   237.81209736
 H      2   1   3     1.088944443027   105.09900814   126.97761478
 H      3   2   1     1.168417733518   109.28617863   259.77538586
 H      3   2   1     1.109729696818   114.63902947   142.25929058
 H      4   3   2     1.039326705132   109.00403389   236.17570947
 H      4   3   2     1.075081392268   113.27252216   118.93288101
 H      5   4   3     1.099227001124   106.07656779   221.01122118
 H      5   4   3     1.106119342567   111.13840883   104.19969179
 C      9   2   1     3.023144058757   129.24351247    70.00259163
 C     16   9   2     1.464069670473   159.93321228   257.83833589
 C     17  16   9     1.498198918702   112.74325990   152.55048528
 C     18  17  16     1.485294583576   106.54270473   359.80859335
 C     19  18  17     1.502298239365   107.37669035   359.75958596
 H     16   9   2     1.084297007282    73.06195762   157.36894886
 H     16   9   2     1.111080555135    53.98408265   294.02975977
 H     17  16   9     1.074243920160   111.50699391    39.55349650
 H     17  16   9     1.033489235551   112.61733668   283.31574970
 H     18  17  16     1.085817664251   108.05926888   242.45109914
 H     18  17  16     1.093892133622   117.38792311   126.61403570
 H     19  18  17     1.107519751517   114.77330671   236.57563410
 H     19  18  17     1.082450922675   105.30206395   123.39548078
 H     20  19  18     1.084112540284   115.11644225   241.05192084
 H     20  19  18     1.084573648952   109.14267092   121.91122531
 C     27  19  18     5.684056649964   128.43772362   289.16273890
 C     31  27  19     1.521906698849    45.67235965   251.51219401
 C     32  31  27     1.529019293534   107.70277985   321.47248826
 C     33  32  31     1.549257886861   110.37643549     4.09799143
 C     34  33  32     1.497364351118   106.79491797   354.62152014
 H     31  27  19     1.079536937765    98.00295229   359.97435905
 H     31  27  19     1.087152243248   152.64239282   205.30642528
 H     32  31  27     1.080092588624   110.26310522   195.44360514
 H     32  31  27     1.107293998900   112.16561090    79.24187156
 H     33  32  31     1.089449402221   111.38124213   234.93976321
 H     33  32  31     1.043216180856   100.84419532   121.53645689
 H     34  33  32     1.121160113454   112.07191973   237.45695050
 H     34  33  32     1.042592921518   111.75606627   121.09726628
 H     35  34  33     1.089082182390   115.55228232   234.30432757
 H     35  34  33     1.057827963329   101.43763703   121.73212539
 C     24  17  16     3.531373670401   137.56756222   134.76119107
 C     46  24  17     1.560865144719    87.62308102   186.95476168
 C     47  46  24     1.568980560746   106.25506792   273.16771983
 C     48  47  46     1.513571934201   108.97071300   339.78039901
 C     49  48  47     1.541071056116   106.93416733    14.61592518
 H     46  24  17     1.044892338952    21.10475219   334.97476425
 H     46  24  17     1.059528196888   129.92512500   303.72663199
 H     47  46  24     1.124899995555   108.64703007   156.14758227
 H     47  46  24     1.132121901564   109.76966809    34.48735590
 H     48  47  46     1.092748827499   107.80648947   209.00298460
 H     48  47  46     1.094942920887   111.11592975    98.19447574
 H     49  48  47     1.115930105338   113.85917235   244.42203582
 H     49  48  47     1.092931836850   111.00655368   132.65466127
 H     50  49  48     1.088163590643   105.36027667   233.48120969
 H     50  49  48     1.122719911643   109.76194511   121.29722788
 C     39  32  31     3.724862413566   119.54454442   181.67254087
 C     61  39  32     1.607793519081    79.79248382   300.29474871
 C     62  61  39     1.544215010936   102.74898420    78.32874824
 C     63  62  61     1.540324641107   107.34457010    20.77477465
 C     61  39  32     1.467412689055   103.44296384    47.80289284
 H     61  39  32     1.065879918190   138.44240575   182.02259827
 H     61  39  32     1.119151464280    37.95239640   147.18590973
 H     62  61  39     1.085403150908   114.60529601   308.45396387
 H     62  61  39     1.066348911004   105.17523429   195.42865655
 H     63  62  61     1.135693620657   105.62308320   251.58952660
 H     63  62  61     1.062920505024   114.03789155   133.04592107
 H     64  63  62     1.073219455657   117.63999231   228.17140201
 H     64  63  62     1.085771615028   111.51282914   107.41416181
 H     65  61  39     1.091512711790   116.25344534    54.89251096
 H     65  61  39     1.116825859299   112.68711686   174.74407482
 C     56  48  47     4.588125979090   164.73973271   105.82755309
 C     76  56  48     1.547191003076    77.18102780   323.98699420
 C     77  76  56     1.516673992656   105.92873067   307.83257630
 C     78  77  76     1.522136656151   110.94091744   357.96411482
 C     79  78  77     1.508674915282   108.64578159     2.61110223
 H     76  56  48     1.099136024339    76.87896434    80.08287749
 H     76  56  48     1.133357842872   167.62132902   160.07110534
 H     77  76  56     1.153299614151   110.28071839   185.75468900
 H     77  76  56     1.132872455310   114.45467655    71.62966993
 H     78  77  76     1.097770467812   109.37318739   237.62681290
 H     78  77  76     1.053090689352   112.79462781   115.43960978
 H     79  78  77     1.074941858893   114.82272178   238.62637537
 H     79  78  77     1.075918212505   111.42417404   120.69280036
 H     80  79  78     1.081665382639   115.67349884   240.42562744
 H     80  79  78     1.150695441896   110.61036562   119.16849241

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.834022226339     0.00000000     0.00000000
 C      2   1   0     2.861671878424   108.11700067     0.00000000
 C      3   2   1     2.968253901811   108.97963334    23.45241268
 C      4   3   2     2.907845831266   101.58056498   353.16851649
 H      1   2   3     2.058414063750   115.97616749   215.62853283
 H      1   2   3     2.124660700224   118.32772141    84.64942169
 H      2   1   3     2.128019584148   112.04611745   237.81209736
 H      2   1   3     2.057806772377   105.09900814   126.97761478
 H      3   2   1     2.207989526367   109.28617863   259.77538586
 H      3   2   1     2.097085209666   114.63902947   142.25929058
 H      4   3   2     1.964042836370   109.00403389   236.17570947
 H      4   3   2     2.031609403060   113.27252216   118.93288101
 H      5   4   3     2.077237991136   106.07656779   221.01122118
 H      5   4   3     2.090262628884   111.13840883   104.19969179
 C      9   2   1     5.712914334443   129.24351247    70.00259163
 C     16   9   2     2.766690718175   159.93321228   257.83833589
 C     17  16   9     2.831185650484   112.74325990   152.55048528
 C     18  17  16     2.806799991155   106.54270473   359.80859335
 C     19  18  17     2.838932243872   107.37669035   359.75958596
 H     16   9   2     2.049024391593    73.06195762   157.36894886
 H     16   9   2     2.099637961931    53.98408265   294.02975977
 H     17  16   9     2.030026810132   111.50699391    39.55349650
 H     17  16   9     1.953011617547   112.61733668   283.31574970
 H     18  17  16     2.051898016809   108.05926888   242.45109914
 H     18  17  16     2.067156552596   117.38792311   126.61403570
 H     19  18  17     2.092909018275   114.77330671   236.57563410
 H     19  18  17     2.045535797266   105.30206395   123.39548078
 H     20  19  18     2.048675799486   115.11644225   241.05192084
 H     20  19  18     2.049547168586   109.14267092   121.91122531
 C     27  19  18    10.741310398126   128.43772362   289.16273890
 C     31  27  19     2.875986862204    45.67235965   251.51219401
 C     32  31  27     2.889427718261   107.70277985   321.47248826
 C     33  32  31     2.927673116984   110.37643549     4.09799143
 C     34  33  32     2.829608546310   106.79491797   354.62152014
 H     31  27  19     2.040029163829    98.00295229   359.97435905
 H     31  27  19     2.054420005618   152.64239282   205.30642528
 H     32  31  27     2.041079191777   110.26310522   195.44360514
 H     32  31  27     2.092482407656   112.16561090    79.24187156
 H     33  32  31     2.058761006962   111.38124213   234.93976321
 H     33  32  31     1.971392880293   100.84419532   121.53645689
 H     34  33  32     2.118685566704   112.07191973   237.45695050
 H     34  33  32     1.970215090834   111.75606627   121.09726628
 H     35  34  33     2.058067062051   115.55228232   234.30432757
 H     35  34  33     1.999005147495   101.43763703   121.73212539
 C     24  17  16     6.673329113598   137.56756222   134.76119107
 C     46  24  17     2.949607655503    87.62308102   186.95476168
 C     47  46  24     2.964943569257   106.25506792   273.16771983
 C     48  47  46     2.860236439629   108.97071300   339.78039901
 C     49  48  47     2.912202248973   106.93416733    14.61592518
 H     46  24  17     1.974560360051    21.10475219   334.97476425
 H     46  24  17     2.002218123285   129.92512500   303.72663199
 H     47  46  24     2.125752919648   108.64703007   156.14758227
 H     47  46  24     2.139400344169   109.76966809    34.48735590
 H     48  47  46     2.064996017136   107.80648947   209.00298460
 H     48  47  46     2.069142252752   111.11592975    98.19447574
 H     49  48  47     2.108802283687   113.85917235   244.42203582
 H     49  48  47     2.065341854690   111.00655368   132.65466127
 H     50  49  48     2.056331175219   105.36027667   233.48120969
 H     50  49  48     2.121633158106   109.76194511   121.29722788
 C     39  32  31     7.038969848177   119.54454442   181.67254087
 C     61  39  32     3.038289430957    79.79248382   300.29474871
 C     62  61  39     2.918143462559   102.74898420    78.32874824
 C     63  62  61     2.910791729022   107.34457010    20.77477465
 C     61  39  32     2.773008107755   103.44296384    47.80289284
 H     61  39  32     2.014221137025   138.44240575   182.02259827
 H     61  39  32     2.114889769866    37.95239640   147.18590973
 H     62  61  39     2.051114700110   114.60529601   308.45396387
 H     62  61  39     2.015107405003   105.17523429   195.42865655
 H     63  62  61     2.146149915082   105.62308320   251.58952660
 H     63  62  61     2.008628656624   114.03789155   133.04592107
 H     64  63  62     2.028090852787   117.63999231   228.17140201
 H     64  63  62     2.051810996388   111.51282914   107.41416181
 H     65  61  39     2.062660096978   116.25344534    54.89251096
 H     65  61  39     2.110495013357   112.68711686   174.74407482
 C     56  48  47     8.670301568409   164.73973271   105.82755309
 C     76  56  48     2.923767272681    77.18102780   323.98699420
 C     77  76  56     2.866098480561   105.92873067   307.83257630
 C     78  77  76     2.876421418529   110.94091744   357.96411482
 C     79  78  77     2.850982414999   108.64578159     2.61110223
 H     76  56  48     2.077066069928    76.87896434    80.08287749
 H     76  56  48     2.141735934760   167.62132902   160.07110534
 H     77  76  56     2.179420421102   110.28071839   185.75468900
 H     77  76  56     2.140818685199   114.45467655    71.62966993
 H     78  77  76     2.074485542071   109.37318739   237.62681290
 H     78  77  76     1.990052997058   112.79462781   115.43960978
 H     79  78  77     2.031345723196   114.82272178   238.62637537
 H     79  78  77     2.033190764133   111.42417404   120.69280036
 H     80  79  78     2.044051341731   115.67349884   240.42562744
 H     80  79  78     2.174499248735   110.61036562   119.16849241

---------------------
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             ...     75866
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    137546
          la=0 lb=0:  26629 shell pairs
          la=1 lb=0:  23981 shell pairs
          la=1 lb=1:   5501 shell pairs
          la=2 lb=0:   8686 shell pairs
          la=2 lb=1:   3907 shell pairs
          la=2 lb=2:    715 shell pairs
          la=3 lb=0:   3966 shell pairs
          la=3 lb=1:   1744 shell pairs
          la=3 lb=2:    606 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 (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2856.869883892801 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.6 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            ....   2856.8698838928 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                        ... 4.932e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.245 sec
Total time needed                          ...    0.509 sec

Time for model grid setup =    0.913 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 (   2.8 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                  ...    46914
Total number of batches                      ...      787
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                  ...    95586
Total number of batches                      ...     1536
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                  ...   206122
Total number of batches                      ...     3269
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2290
UseSFitting                                  ... on

Time for X-Grid setup             =    4.494 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3972008208   0.000000000000 0.03268688  0.00042337  0.2188481 0.7000
  1  -1170.0504969756  -0.653296154828 0.02707361  0.00033881  0.1629856 0.7000
                               ***Turning on DIIS***
  2  -1170.4348480853  -0.384351109717 0.01980252  0.00022537  0.1208968 0.7000
  3  -1174.8275847689  -4.392736683554 0.04867269  0.00048632  0.0891600 0.0000
  4  -1170.9887502653   3.838834503551 0.00483787  0.00008836  0.0078076 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  -1171.24914285  -0.2603925874  0.000874  0.000874  0.002512  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21966732   0.0294755369  0.000358  0.000433  0.003015  0.000037
  7  -1171.21979757  -0.0001302557  0.000133  0.000262  0.001086  0.000014
  8  -1171.21981763  -0.0000200600  0.000048  0.000042  0.000333  0.000004
  9  -1171.21981887  -0.0000012413  0.000010  0.000011  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.632105916 Eh
New exchange energy                            =   -177.632002713 Eh
Exchange energy change after final integration =      0.000103204 Eh
Total energy after final integration           =  -1171.219715614 Eh
Final COS-X integration done in                =    39.414 sec

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

Total Energy       :        -1171.21971561 Eh          -31870.50873 eV

Components:
Nuclear Repulsion  :         2856.86988389 Eh           77739.38173 eV
Electronic Energy  :        -4028.08959951 Eh         -109609.89046 eV
One Electron Energy:        -7266.40580211 Eh         -197728.95422 eV
Two Electron Energy:         3238.31620260 Eh           88119.06376 eV
Max COSX asymmetry :            0.00000682 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2342.20061686 Eh          -63734.51899 eV
Kinetic Energy     :         1170.98090125 Eh           31864.01026 eV
Virial Ratio       :            2.00020394


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

  Last Energy change         ...    5.5426e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.5543e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6191e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0106e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.0050e-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     -11.223772      -305.4144 
   1   2.0000     -11.223035      -305.3943 
   2   2.0000     -11.221436      -305.3508 
   3   2.0000     -11.219849      -305.3076 
   4   2.0000     -11.218118      -305.2605 
   5   2.0000     -11.217533      -305.2446 
   6   2.0000     -11.214838      -305.1713 
   7   2.0000     -11.214012      -305.1488 
   8   2.0000     -11.212714      -305.1134 
   9   2.0000     -11.212592      -305.1101 
  10   2.0000     -11.212431      -305.1058 
  11   2.0000     -11.211644      -305.0844 
  12   2.0000     -11.210841      -305.0625 
  13   2.0000     -11.210443      -305.0517 
  14   2.0000     -11.208545      -305.0000 
  15   2.0000     -11.206086      -304.9331 
  16   2.0000     -11.204925      -304.9015 
  17   2.0000     -11.204835      -304.8991 
  18   2.0000     -11.204745      -304.8966 
  19   2.0000     -11.204149      -304.8804 
  20   2.0000     -11.203663      -304.8672 
  21   2.0000     -11.203595      -304.8653 
  22   2.0000     -11.203224      -304.8552 
  23   2.0000     -11.202596      -304.8381 
  24   2.0000     -11.202495      -304.8354 
  25   2.0000     -11.201111      -304.7977 
  26   2.0000     -11.199669      -304.7585 
  27   2.0000     -11.198728      -304.7329 
  28   2.0000     -11.198694      -304.7320 
  29   2.0000     -11.187460      -304.4263 
  30   2.0000      -1.131111       -30.7791 
  31   2.0000      -1.110785       -30.2260 
  32   2.0000      -1.107633       -30.1402 
  33   2.0000      -1.107323       -30.1318 
  34   2.0000      -1.104473       -30.0542 
  35   2.0000      -1.100250       -29.9393 
  36   2.0000      -0.979283       -26.6477 
  37   2.0000      -0.974783       -26.5252 
  38   2.0000      -0.969043       -26.3690 
  39   2.0000      -0.967743       -26.3336 
  40   2.0000      -0.966296       -26.2943 
  41   2.0000      -0.964519       -26.2459 
  42   2.0000      -0.964292       -26.2397 
  43   2.0000      -0.955199       -25.9923 
  44   2.0000      -0.951845       -25.9010 
  45   2.0000      -0.950127       -25.8543 
  46   2.0000      -0.949485       -25.8368 
  47   2.0000      -0.948637       -25.8137 
  48   2.0000      -0.783759       -21.3272 
  49   2.0000      -0.777446       -21.1554 
  50   2.0000      -0.776428       -21.1277 
  51   2.0000      -0.774266       -21.0689 
  52   2.0000      -0.771444       -20.9920 
  53   2.0000      -0.768817       -20.9206 
  54   2.0000      -0.768539       -20.9130 
  55   2.0000      -0.767510       -20.8850 
  56   2.0000      -0.766966       -20.8702 
  57   2.0000      -0.764680       -20.8080 
  58   2.0000      -0.764326       -20.7984 
  59   2.0000      -0.754374       -20.5276 
  60   2.0000      -0.669433       -18.2162 
  61   2.0000      -0.657890       -17.9021 
  62   2.0000      -0.654481       -17.8093 
  63   2.0000      -0.652903       -17.7664 
  64   2.0000      -0.652659       -17.7597 
  65   2.0000      -0.650749       -17.7078 
  66   2.0000      -0.647350       -17.6153 
  67   2.0000      -0.642020       -17.4702 
  68   2.0000      -0.639142       -17.3920 
  69   2.0000      -0.639042       -17.3892 
  70   2.0000      -0.635672       -17.2975 
  71   2.0000      -0.635567       -17.2946 
  72   2.0000      -0.579202       -15.7609 
  73   2.0000      -0.577692       -15.7198 
  74   2.0000      -0.574966       -15.6456 
  75   2.0000      -0.574007       -15.6195 
  76   2.0000      -0.571407       -15.5488 
  77   2.0000      -0.569840       -15.5061 
  78   2.0000      -0.566002       -15.4017 
  79   2.0000      -0.565911       -15.3992 
  80   2.0000      -0.561721       -15.2852 
  81   2.0000      -0.558117       -15.1871 
  82   2.0000      -0.557325       -15.1656 
  83   2.0000      -0.556929       -15.1548 
  84   2.0000      -0.494960       -13.4685 
  85   2.0000      -0.494197       -13.4478 
  86   2.0000      -0.490436       -13.3455 
  87   2.0000      -0.489113       -13.3094 
  88   2.0000      -0.488691       -13.2980 
  89   2.0000      -0.488028       -13.2799 
  90   2.0000      -0.485326       -13.2064 
  91   2.0000      -0.482933       -13.1413 
  92   2.0000      -0.481959       -13.1148 
  93   2.0000      -0.480944       -13.0871 
  94   2.0000      -0.477882       -13.0038 
  95   2.0000      -0.476890       -12.9768 
  96   2.0000      -0.475992       -12.9524 
  97   2.0000      -0.468738       -12.7550 
  98   2.0000      -0.467514       -12.7217 
  99   2.0000      -0.466249       -12.6873 
 100   2.0000      -0.466151       -12.6846 
 101   2.0000      -0.461884       -12.5685 
 102   2.0000      -0.458731       -12.4827 
 103   2.0000      -0.457344       -12.4450 
 104   2.0000      -0.453658       -12.3447 
 105   2.0000      -0.451125       -12.2757 
 106   2.0000      -0.450391       -12.2557 
 107   2.0000      -0.448425       -12.2023 
 108   2.0000      -0.446020       -12.1368 
 109   2.0000      -0.444788       -12.1033 
 110   2.0000      -0.443232       -12.0610 
 111   2.0000      -0.441937       -12.0257 
 112   2.0000      -0.440817       -11.9952 
 113   2.0000      -0.436982       -11.8909 
 114   2.0000      -0.435674       -11.8553 
 115   2.0000      -0.433331       -11.7915 
 116   2.0000      -0.433261       -11.7896 
 117   2.0000      -0.431644       -11.7456 
 118   2.0000      -0.427088       -11.6217 
 119   2.0000      -0.425157       -11.5691 
 120   0.0000       0.104596         2.8462 
 121   0.0000       0.119450         3.2504 
 122   0.0000       0.127744         3.4761 
 123   0.0000       0.128963         3.5093 
 124   0.0000       0.140577         3.8253 
 125   0.0000       0.142637         3.8813 
 126   0.0000       0.146492         3.9863 
 127   0.0000       0.148970         4.0537 
 128   0.0000       0.154486         4.2038 
 129   0.0000       0.159288         4.3344 
 130   0.0000       0.161061         4.3827 
 131   0.0000       0.163176         4.4402 
 132   0.0000       0.166871         4.5408 
 133   0.0000       0.168754         4.5920 
 134   0.0000       0.171969         4.6795 
 135   0.0000       0.176480         4.8023 
 136   0.0000       0.178791         4.8651 
 137   0.0000       0.180141         4.9019 
 138   0.0000       0.183686         4.9983 
 139   0.0000       0.184868         5.0305 
 140   0.0000       0.185586         5.0500 
 141   0.0000       0.189783         5.1643 
 142   0.0000       0.194774         5.3001 
 143   0.0000       0.195765         5.3270 
 144   0.0000       0.196933         5.3588 
 145   0.0000       0.199042         5.4162 
 146   0.0000       0.203732         5.5438 
 147   0.0000       0.205420         5.5898 
 148   0.0000       0.206419         5.6169 
 149   0.0000       0.209600         5.7035 
 150   0.0000       0.210404         5.7254 
 151   0.0000       0.214423         5.8347 
 152   0.0000       0.215510         5.8643 
 153   0.0000       0.218717         5.9516 
 154   0.0000       0.221741         6.0339 
 155   0.0000       0.223059         6.0697 
 156   0.0000       0.231514         6.2998 
 157   0.0000       0.233511         6.3542 
 158   0.0000       0.239761         6.5242 
 159   0.0000       0.242908         6.6099 
 160   0.0000       0.244112         6.6426 
 161   0.0000       0.247389         6.7318 
 162   0.0000       0.254375         6.9219 
 163   0.0000       0.256334         6.9752 
 164   0.0000       0.259919         7.0727 
 165   0.0000       0.265361         7.2208 
 166   0.0000       0.267978         7.2921 
 167   0.0000       0.270186         7.3521 
 168   0.0000       0.270593         7.3632 
 169   0.0000       0.274315         7.4645 
 170   0.0000       0.276874         7.5341 
 171   0.0000       0.278719         7.5843 
 172   0.0000       0.280031         7.6200 
 173   0.0000       0.281551         7.6614 
 174   0.0000       0.283632         7.7180 
 175   0.0000       0.284706         7.7473 
 176   0.0000       0.290224         7.8974 
 177   0.0000       0.292477         7.9587 
 178   0.0000       0.293623         7.9899 
 179   0.0000       0.294507         8.0139 
 180   0.0000       0.294853         8.0234 
 181   0.0000       0.298075         8.1110 
 182   0.0000       0.302438         8.2298 
 183   0.0000       0.302906         8.2425 
 184   0.0000       0.304549         8.2872 
 185   0.0000       0.306369         8.3367 
 186   0.0000       0.307648         8.3715 
 187   0.0000       0.311064         8.4645 
 188   0.0000       0.313232         8.5235 
 189   0.0000       0.314009         8.5446 
 190   0.0000       0.317657         8.6439 
 191   0.0000       0.319782         8.7017 
 192   0.0000       0.321437         8.7468 
 193   0.0000       0.324522         8.8307 
 194   0.0000       0.328052         8.9268 
 195   0.0000       0.330315         8.9883 
 196   0.0000       0.334391         9.0992 
 197   0.0000       0.337251         9.1771 
 198   0.0000       0.341055         9.2806 
 199   0.0000       0.345256         9.3949 
 200   0.0000       0.347644         9.4599 
 201   0.0000       0.348341         9.4788 
 202   0.0000       0.350773         9.5450 
 203   0.0000       0.352693         9.5973 
 204   0.0000       0.354260         9.6399 
 205   0.0000       0.355531         9.6745 
 206   0.0000       0.358100         9.7444 
 207   0.0000       0.364748         9.9253 
 208   0.0000       0.367780        10.0078 
 209   0.0000       0.369281        10.0486 
 210   0.0000       0.370967        10.0945 
 211   0.0000       0.373851        10.1730 
 212   0.0000       0.378916        10.3108 
 213   0.0000       0.380062        10.3420 
 214   0.0000       0.386956        10.5296 
 215   0.0000       0.389174        10.5900 
 216   0.0000       0.393302        10.7023 
 217   0.0000       0.394668        10.7395 
 218   0.0000       0.400815        10.9067 
 219   0.0000       0.401748        10.9321 
 220   0.0000       0.405387        11.0311 
 221   0.0000       0.409760        11.1501 
 222   0.0000       0.411258        11.1909 
 223   0.0000       0.412288        11.2189 
 224   0.0000       0.420479        11.4418 
 225   0.0000       0.424315        11.5462 
 226   0.0000       0.430298        11.7090 
 227   0.0000       0.430885        11.7250 
 228   0.0000       0.435970        11.8633 
 229   0.0000       0.438054        11.9201 
 230   0.0000       0.445445        12.1212 
 231   0.0000       0.451345        12.2817 
 232   0.0000       0.454325        12.3628 
 233   0.0000       0.461980        12.5711 
 234   0.0000       0.469067        12.7640 
 235   0.0000       0.469812        12.7842 
 236   0.0000       0.472837        12.8666 
 237   0.0000       0.474247        12.9049 
 238   0.0000       0.477064        12.9816 
 239   0.0000       0.482702        13.1350 
 240   0.0000       0.483750        13.1635 
 241   0.0000       0.486515        13.2388 
 242   0.0000       0.490747        13.3539 
 243   0.0000       0.493802        13.4370 
 244   0.0000       0.497615        13.5408 
 245   0.0000       0.498680        13.5698 
 246   0.0000       0.502119        13.6634 
 247   0.0000       0.507559        13.8114 
 248   0.0000       0.509050        13.8520 
 249   0.0000       0.516825        14.0635 
 250   0.0000       0.519381        14.1331 
 251   0.0000       0.520680        14.1684 
 252   0.0000       0.525231        14.2923 
 253   0.0000       0.528287        14.3754 
 254   0.0000       0.529987        14.4217 
 255   0.0000       0.530980        14.4487 
 256   0.0000       0.533923        14.5288 
 257   0.0000       0.535668        14.5763 
 258   0.0000       0.539606        14.6834 
 259   0.0000       0.540812        14.7162 
 260   0.0000       0.543286        14.7836 
 261   0.0000       0.545453        14.8425 
 262   0.0000       0.548613        14.9285 
 263   0.0000       0.554310        15.0836 
 264   0.0000       0.555817        15.1246 
 265   0.0000       0.557372        15.1669 
 266   0.0000       0.558252        15.1908 
 267   0.0000       0.561906        15.2902 
 268   0.0000       0.562984        15.3196 
 269   0.0000       0.565271        15.3818 
 270   0.0000       0.568451        15.4683 
 271   0.0000       0.570504        15.5242 
 272   0.0000       0.574322        15.6281 
 273   0.0000       0.574583        15.6352 
 274   0.0000       0.575966        15.6728 
 275   0.0000       0.579414        15.7667 
 276   0.0000       0.580826        15.8051 
 277   0.0000       0.581965        15.8361 
 278   0.0000       0.583041        15.8653 
 279   0.0000       0.585244        15.9253 
 280   0.0000       0.588947        16.0261 
 281   0.0000       0.589488        16.0408 
 282   0.0000       0.593366        16.1463 
 283   0.0000       0.595136        16.1945 
 284   0.0000       0.597350        16.2547 
 285   0.0000       0.598765        16.2932 
 286   0.0000       0.599530        16.3141 
 287   0.0000       0.601048        16.3554 
 288   0.0000       0.602169        16.3858 
 289   0.0000       0.605603        16.4793 
 290   0.0000       0.605873        16.4866 
 291   0.0000       0.606408        16.5012 
 292   0.0000       0.608348        16.5540 
 293   0.0000       0.610271        16.6063 
 294   0.0000       0.612457        16.6658 
 295   0.0000       0.614883        16.7318 
 296   0.0000       0.615930        16.7603 
 297   0.0000       0.616932        16.7876 
 298   0.0000       0.620178        16.8759 
 299   0.0000       0.620898        16.8955 
 300   0.0000       0.626138        17.0381 
 301   0.0000       0.627238        17.0680 
 302   0.0000       0.629175        17.1207 
 303   0.0000       0.630701        17.1623 
 304   0.0000       0.632617        17.2144 
 305   0.0000       0.635661        17.2972 
 306   0.0000       0.636628        17.3235 
 307   0.0000       0.640804        17.4372 
 308   0.0000       0.643475        17.5098 
 309   0.0000       0.645976        17.5779 
 310   0.0000       0.648582        17.6488 
 311   0.0000       0.650559        17.7026 
 312   0.0000       0.651896        17.7390 
 313   0.0000       0.657572        17.8934 
 314   0.0000       0.660838        17.9823 
 315   0.0000       0.665422        18.1071 
 316   0.0000       0.669153        18.2086 
 317   0.0000       0.670681        18.2502 
 318   0.0000       0.675306        18.3760 
 319   0.0000       0.677458        18.4346 
 320   0.0000       0.678497        18.4628 
 321   0.0000       0.679900        18.5010 
 322   0.0000       0.683733        18.6053 
 323   0.0000       0.687914        18.7191 
 324   0.0000       0.689023        18.7493 
 325   0.0000       0.690555        18.7910 
 326   0.0000       0.693130        18.8610 
 327   0.0000       0.697685        18.9850 
 328   0.0000       0.698618        19.0104 
 329   0.0000       0.699369        19.0308 
 330   0.0000       0.701699        19.0942 
 331   0.0000       0.703267        19.1369 
 332   0.0000       0.707205        19.2440 
 333   0.0000       0.709448        19.3051 
 334   0.0000       0.713240        19.4083 
 335   0.0000       0.716152        19.4875 
 336   0.0000       0.719645        19.5825 
 337   0.0000       0.720813        19.6143 
 338   0.0000       0.724336        19.7102 
 339   0.0000       0.727390        19.7933 
 340   0.0000       0.729416        19.8484 
 341   0.0000       0.732132        19.9223 
 342   0.0000       0.737926        20.0800 
 343   0.0000       0.739064        20.1110 
 344   0.0000       0.744188        20.2504 
 345   0.0000       0.747838        20.3497 
 346   0.0000       0.752892        20.4872 
 347   0.0000       0.755982        20.5713 
 348   0.0000       0.756760        20.5925 
 349   0.0000       0.764098        20.7922 
 350   0.0000       0.767590        20.8872 
 351   0.0000       0.774598        21.0779 
 352   0.0000       0.775870        21.1125 
 353   0.0000       0.777309        21.1516 
 354   0.0000       0.782669        21.2975 
 355   0.0000       0.787369        21.4254 
 356   0.0000       0.792114        21.5545 
 357   0.0000       0.796450        21.6725 
 358   0.0000       0.800699        21.7881 
 359   0.0000       0.807063        21.9613 
 360   0.0000       0.818493        22.2723 
 361   0.0000       0.823226        22.4011 
 362   0.0000       0.824796        22.4438 
 363   0.0000       0.832198        22.6453 
 364   0.0000       0.833827        22.6896 
 365   0.0000       0.838051        22.8045 
 366   0.0000       0.843586        22.9551 
 367   0.0000       0.847388        23.0586 
 368   0.0000       0.852197        23.1894 
 369   0.0000       0.856454        23.3053 
 370   0.0000       0.858195        23.3527 
 371   0.0000       0.864911        23.5354 
 372   0.0000       0.867110        23.5953 
 373   0.0000       0.868028        23.6202 
 374   0.0000       0.871390        23.7117 
 375   0.0000       0.872157        23.7326 
 376   0.0000       0.879353        23.9284 
 377   0.0000       0.882569        24.0159 
 378   0.0000       0.889830        24.2135 
 379   0.0000       0.900042        24.4914 
 380   0.0000       0.902662        24.5627 
 381   0.0000       0.903536        24.5865 
 382   0.0000       0.907999        24.7079 
 383   0.0000       0.915873        24.9222 
 384   0.0000       0.922239        25.0954 
 385   0.0000       0.928632        25.2694 
 386   0.0000       0.935549        25.4576 
 387   0.0000       0.950925        25.8760 
 388   0.0000       0.958025        26.0692 
 389   0.0000       0.961903        26.1747 
 390   0.0000       0.975067        26.5329 
 391   0.0000       0.980749        26.6875 
 392   0.0000       0.984400        26.7869 
 393   0.0000       0.992345        27.0031 
 394   0.0000       0.999684        27.2028 
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 1066   0.0000       4.082704       111.0960 
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 1077   0.0000       4.159045       113.1734 
 1078   0.0000       4.162222       113.2598 
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 1080   0.0000       4.173197       113.5585 
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 1083   0.0000       4.190360       114.0255 
 1084   0.0000       4.191288       114.0507 
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 1126   0.0000       4.386943       119.3748 
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 1128   0.0000       4.393884       119.5637 
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 1131   0.0000       4.414705       120.1302 
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 1133   0.0000       4.425772       120.4314 
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 1138   0.0000       4.454066       121.2013 
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 1160   0.0000       4.595063       125.0380 
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 1180   0.0000       4.743289       129.0715 
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 1185   0.0000       4.768943       129.7695 
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 1187   0.0000       4.781827       130.1201 
 1188   0.0000       4.786854       130.2569 
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 1190   0.0000       4.808217       130.8382 
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 1197   0.0000       4.859912       132.2449 
 1198   0.0000       4.888721       133.0289 
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 1205   0.0000       4.941801       134.4732 
 1206   0.0000       4.947766       134.6356 
 1207   0.0000       4.962379       135.0332 
 1208   0.0000       4.980080       135.5149 
 1209   0.0000       5.003939       136.1641 
 1210   0.0000       5.019847       136.5970 
 1211   0.0000       5.029012       136.8464 
 1212   0.0000       5.044737       137.2743 
 1213   0.0000       5.091722       138.5528 
 1214   0.0000       5.093321       138.5963 
 1215   0.0000       5.112170       139.1092 
 1216   0.0000       5.114842       139.1819 
 1217   0.0000       5.128067       139.5418 
 1218   0.0000       5.136204       139.7632 
 1219   0.0000       5.161335       140.4471 
 1220   0.0000       5.169362       140.6655 
 1221   0.0000       5.183951       141.0625 
 1222   0.0000       5.194133       141.3396 
 1223   0.0000       5.196935       141.4158 
 1224   0.0000       5.203537       141.5955 
 1225   0.0000       5.225110       142.1825 
 1226   0.0000       5.227506       142.2477 
 1227   0.0000       5.235374       142.4618 
 1228   0.0000       5.241696       142.6338 
 1229   0.0000       5.242167       142.6466 
 1230   0.0000       5.249423       142.8441 
 1231   0.0000       5.255260       143.0029 
 1232   0.0000       5.258751       143.0979 
 1233   0.0000       5.265644       143.2854 
 1234   0.0000       5.273404       143.4966 
 1235   0.0000       5.277438       143.6064 
 1236   0.0000       5.284980       143.8116 
 1237   0.0000       5.285106       143.8150 
 1238   0.0000       5.290925       143.9734 
 1239   0.0000       5.301383       144.2580 
 1240   0.0000       5.305080       144.3586 
 1241   0.0000       5.317557       144.6981 
 1242   0.0000       5.326453       144.9402 
 1243   0.0000       5.327400       144.9659 
 1244   0.0000       5.365537       146.0037 
 1245   0.0000       5.366061       146.0179 
 1246   0.0000       5.385698       146.5523 
 1247   0.0000       5.389288       146.6500 
 1248   0.0000       5.395259       146.8125 
 1249   0.0000       5.397806       146.8818 
 1250   0.0000       5.405647       147.0951 
 1251   0.0000       5.408136       147.1629 
 1252   0.0000       5.417680       147.4226 
 1253   0.0000       5.425534       147.6363 
 1254   0.0000       5.431841       147.8079 
 1255   0.0000       5.440635       148.0472 
 1256   0.0000       5.457003       148.4926 
 1257   0.0000       5.460368       148.5842 
 1258   0.0000       5.472935       148.9261 
 1259   0.0000       5.579017       151.8128 
 1260   0.0000      23.231626       632.1647 
 1261   0.0000      23.267246       633.1339 
 1262   0.0000      23.281801       633.5300 
 1263   0.0000      23.318340       634.5243 
 1264   0.0000      23.372145       635.9884 
 1265   0.0000      23.450075       638.1090 
 1266   0.0000      23.504501       639.5900 
 1267   0.0000      23.540631       640.5731 
 1268   0.0000      23.549573       640.8165 
 1269   0.0000      23.558168       641.0504 
 1270   0.0000      23.578278       641.5976 
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 1276   0.0000      23.666244       643.9912 
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 1279   0.0000      23.695586       644.7897 
 1280   0.0000      23.709060       645.1563 
 1281   0.0000      23.716378       645.3555 
 1282   0.0000      23.729823       645.7213 
 1283   0.0000      23.735844       645.8852 
 1284   0.0000      23.745412       646.1455 
 1285   0.0000      23.750803       646.2922 
 1286   0.0000      23.777014       647.0054 
 1287   0.0000      23.793027       647.4412 
 1288   0.0000      23.815199       648.0445 
 1289   0.0000      23.963974       652.0929 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.159841
   1 C :   -0.180606
   2 C :   -0.159120
   3 C :   -0.165848
   4 C :   -0.164458
   5 H :    0.081743
   6 H :    0.080793
   7 H :    0.085105
   8 H :    0.088105
   9 H :    0.087034
  10 H :    0.083740
  11 H :    0.076535
  12 H :    0.090896
  13 H :    0.086491
  14 H :    0.070811
  15 C :   -0.134040
  16 C :   -0.128589
  17 C :   -0.141785
  18 C :   -0.194608
  19 C :   -0.183071
  20 H :    0.075272
  21 H :    0.074527
  22 H :    0.078395
  23 H :    0.069392
  24 H :    0.072261
  25 H :    0.081951
  26 H :    0.086297
  27 H :    0.080635
  28 H :    0.089123
  29 H :    0.081199
  30 C :   -0.148452
  31 C :   -0.196792
  32 C :   -0.145265
  33 C :   -0.139772
  34 C :   -0.162599
  35 H :    0.084385
  36 H :    0.085046
  37 H :    0.076986
  38 H :    0.075724
  39 H :    0.092768
  40 H :    0.053881
  41 H :    0.072355
  42 H :    0.086475
  43 H :    0.091321
  44 H :    0.072546
  45 C :   -0.120811
  46 C :   -0.179587
  47 C :   -0.182631
  48 C :   -0.157660
  49 C :   -0.203142
  50 H :    0.071611
  51 H :    0.097099
  52 H :    0.082713
  53 H :    0.088361
  54 H :    0.090233
  55 H :    0.071775
  56 H :    0.090028
  57 H :    0.076719
  58 H :    0.086643
  59 H :    0.089149
  60 C :   -0.164730
  61 C :   -0.176081
  62 C :   -0.141426
  63 C :   -0.192809
  64 C :   -0.122801
  65 H :    0.083444
  66 H :    0.076878
  67 H :    0.098501
  68 H :    0.082237
  69 H :    0.085225
  70 H :    0.082311
  71 H :    0.086862
  72 H :    0.087879
  73 H :    0.042705
  74 H :    0.068293
  75 C :   -0.163637
  76 C :   -0.192950
  77 C :   -0.106133
  78 C :   -0.134577
  79 C :   -0.217798
  80 H :    0.087696
  81 H :    0.086914
  82 H :    0.084972
  83 H :    0.090038
  84 H :    0.081330
  85 H :    0.085692
  86 H :    0.070904
  87 H :    0.051770
  88 H :    0.089476
  89 H :    0.082370
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246149
   1 C :   -0.268787
   2 C :   -0.236036
   3 C :   -0.230621
   4 C :   -0.239570
   5 H :    0.118283
   6 H :    0.125007
   7 H :    0.130088
   8 H :    0.129163
   9 H :    0.129876
  10 H :    0.122696
  11 H :    0.109781
  12 H :    0.115002
  13 H :    0.118856
  14 H :    0.122556
  15 C :   -0.241116
  16 C :   -0.262137
  17 C :   -0.246314
  18 C :   -0.261352
  19 C :   -0.237880
  20 H :    0.122882
  21 H :    0.128700
  22 H :    0.131736
  23 H :    0.111197
  24 H :    0.124523
  25 H :    0.120615
  26 H :    0.124899
  27 H :    0.125241
  28 H :    0.122634
  29 H :    0.123385
  30 C :   -0.219065
  31 C :   -0.254081
  32 C :   -0.236294
  33 C :   -0.243914
  34 C :   -0.230083
  35 H :    0.117179
  36 H :    0.116340
  37 H :    0.115502
  38 H :    0.123584
  39 H :    0.121502
  40 H :    0.116967
  41 H :    0.127169
  42 H :    0.110499
  43 H :    0.116374
  44 H :    0.118658
  45 C :   -0.223492
  46 C :   -0.233988
  47 C :   -0.251558
  48 C :   -0.255956
  49 C :   -0.229064
  50 H :    0.111919
  51 H :    0.112431
  52 H :    0.122836
  53 H :    0.122312
  54 H :    0.119707
  55 H :    0.120816
  56 H :    0.121529
  57 H :    0.121667
  58 H :    0.119218
  59 H :    0.122326
  60 C :   -0.244916
  61 C :   -0.215547
  62 C :   -0.240661
  63 C :   -0.235840
  64 C :   -0.263959
  65 H :    0.117753
  66 H :    0.124000
  67 H :    0.115415
  68 H :    0.116068
  69 H :    0.127817
  70 H :    0.118970
  71 H :    0.116946
  72 H :    0.119381
  73 H :    0.124763
  74 H :    0.124313
  75 C :   -0.233652
  76 C :   -0.248422
  77 C :   -0.241294
  78 C :   -0.254258
  79 C :   -0.237271
  80 H :    0.117046
  81 H :    0.121496
  82 H :    0.127714
  83 H :    0.125268
  84 H :    0.127793
  85 H :    0.119946
  86 H :    0.119707
  87 H :    0.121029
  88 H :    0.116722
  89 H :    0.125480

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778218  s :     2.778218
      pz      :     0.998747  p :     3.020983
      px      :     1.012863
      py      :     1.009373
      dz2     :     0.047556  d :     0.405439
      dxz     :     0.103051
      dyz     :     0.109313
      dx2y2   :     0.072181
      dxy     :     0.073338
      f0      :     0.006519  f :     0.041509
      f+1     :     0.009739
      f-1     :     0.002819
      f+2     :     0.006622
      f-2     :     0.006035
      f+3     :     0.006376
      f-3     :     0.003400
  1 C s       :     2.764518  s :     2.764518
      pz      :     1.014644  p :     3.030424
      px      :     1.000219
      py      :     1.015561
      dz2     :     0.090215  d :     0.430179
      dxz     :     0.118193
      dyz     :     0.062371
      dx2y2   :     0.115262
      dxy     :     0.044139
      f0      :     0.006551  f :     0.043665
      f+1     :     0.007064
      f-1     :     0.006647
      f+2     :     0.006176
      f-2     :     0.006955
      f+3     :     0.004451
      f-3     :     0.005821
  2 C s       :     2.788909  s :     2.788909
      pz      :     1.007563  p :     3.009416
      px      :     0.989639
      py      :     1.012215
      dz2     :     0.088143  d :     0.398472
      dxz     :     0.086528
      dyz     :     0.077710
      dx2y2   :     0.051003
      dxy     :     0.095088
      f0      :     0.005747  f :     0.039239
      f+1     :     0.008582
      f-1     :     0.004920
      f+2     :     0.006221
      f-2     :     0.004357
      f+3     :     0.005934
      f-3     :     0.003477
  3 C s       :     2.769752  s :     2.769752
      pz      :     1.006484  p :     3.039370
      px      :     1.001668
      py      :     1.031218
      dz2     :     0.095782  d :     0.381847
      dxz     :     0.090551
      dyz     :     0.047339
      dx2y2   :     0.089931
      dxy     :     0.058243
      f0      :     0.005928  f :     0.039652
      f+1     :     0.006867
      f-1     :     0.005241
      f+2     :     0.004230
      f-2     :     0.007117
      f+3     :     0.003662
      f-3     :     0.006605
  4 C s       :     2.782728  s :     2.782728
      pz      :     1.006231  p :     3.015385
      px      :     0.997623
      py      :     1.011531
      dz2     :     0.107410  d :     0.402101
      dxz     :     0.090356
      dyz     :     0.065102
      dx2y2   :     0.029295
      dxy     :     0.109938
      f0      :     0.007291  f :     0.039356
      f+1     :     0.006124
      f-1     :     0.006202
      f+2     :     0.007550
      f-2     :     0.004893
      f+3     :     0.005462
      f-3     :     0.001834
  5 H s       :     0.822854  s :     0.822854
      pz      :     0.017319  p :     0.058863
      px      :     0.019053
      py      :     0.022491
  6 H s       :     0.821156  s :     0.821156
      pz      :     0.017320  p :     0.053837
      px      :     0.010586
      py      :     0.025932
  7 H s       :     0.817377  s :     0.817377
      pz      :     0.017273  p :     0.052536
      px      :     0.024176
      py      :     0.011087
  8 H s       :     0.811283  s :     0.811283
      pz      :     0.012101  p :     0.059554
      px      :     0.013640
      py      :     0.033812
  9 H s       :     0.822745  s :     0.822745
      pz      :     0.008960  p :     0.047379
      px      :     0.018699
      py      :     0.019719
 10 H s       :     0.820958  s :     0.820958
      pz      :     0.024101  p :     0.056345
      px      :     0.014057
      py      :     0.018188
 11 H s       :     0.822550  s :     0.822550
      pz      :     0.015432  p :     0.067669
      px      :     0.015952
      py      :     0.036285
 12 H s       :     0.823429  s :     0.823429
      pz      :     0.029957  p :     0.061569
      px      :     0.014939
      py      :     0.016673
 13 H s       :     0.823336  s :     0.823336
      pz      :     0.012356  p :     0.057809
      px      :     0.019602
      py      :     0.025851
 14 H s       :     0.820867  s :     0.820867
      pz      :     0.012744  p :     0.056578
      px      :     0.018991
      py      :     0.024842
 15 C s       :     2.755581  s :     2.755581
      pz      :     1.013075  p :     3.021827
      px      :     0.996199
      py      :     1.012553
      dz2     :     0.093751  d :     0.416762
      dxz     :     0.070786
      dyz     :     0.080709
      dx2y2   :     0.068146
      dxy     :     0.103370
      f0      :     0.004356  f :     0.046946
      f+1     :     0.007045
      f-1     :     0.008287
      f+2     :     0.009424
      f-2     :     0.005556
      f+3     :     0.007628
      f-3     :     0.004649
 16 C s       :     2.731705  s :     2.731705
      pz      :     1.012352  p :     3.025076
      px      :     0.994743
      py      :     1.017981
      dz2     :     0.100239  d :     0.455183
      dxz     :     0.108664
      dyz     :     0.094327
      dx2y2   :     0.080229
      dxy     :     0.071725
      f0      :     0.012525  f :     0.050173
      f+1     :     0.006207
      f-1     :     0.005188
      f+2     :     0.007669
      f-2     :     0.008677
      f+3     :     0.004504
      f-3     :     0.005402
 17 C s       :     2.748419  s :     2.748419
      pz      :     0.996235  p :     3.010800
      px      :     1.010544
      py      :     1.004021
      dz2     :     0.092501  d :     0.438975
      dxz     :     0.107788
      dyz     :     0.061888
      dx2y2   :     0.096131
      dxy     :     0.080667
      f0      :     0.006293  f :     0.048121
      f+1     :     0.008219
      f-1     :     0.005500
      f+2     :     0.004211
      f-2     :     0.010129
      f+3     :     0.009082
      f-3     :     0.004686
 18 C s       :     2.751202  s :     2.751202
      pz      :     1.005677  p :     3.029192
      px      :     1.012142
      py      :     1.011372
      dz2     :     0.089459  d :     0.433783
      dxz     :     0.069556
      dyz     :     0.104947
      dx2y2   :     0.070448
      dxy     :     0.099372
      f0      :     0.006937  f :     0.047176
      f+1     :     0.009202
      f-1     :     0.005290
      f+2     :     0.006802
      f-2     :     0.005750
      f+3     :     0.005719
      f-3     :     0.007476
 19 C s       :     2.758899  s :     2.758899
      pz      :     1.013517  p :     3.021713
      px      :     0.997789
      py      :     1.010408
      dz2     :     0.088563  d :     0.413568
      dxz     :     0.119075
      dyz     :     0.055730
      dx2y2   :     0.101418
      dxy     :     0.048782
      f0      :     0.006755  f :     0.043700
      f+1     :     0.006893
      f-1     :     0.006944
      f+2     :     0.005189
      f-2     :     0.007327
      f+3     :     0.004081
      f-3     :     0.006510
 20 H s       :     0.817609  s :     0.817609
      pz      :     0.026915  p :     0.059509
      px      :     0.013992
      py      :     0.018602
 21 H s       :     0.816764  s :     0.816764
      pz      :     0.010954  p :     0.054536
      px      :     0.021305
      py      :     0.022276
 22 H s       :     0.808199  s :     0.808199
      pz      :     0.018306  p :     0.060065
      px      :     0.025838
      py      :     0.015922
 23 H s       :     0.821460  s :     0.821460
      pz      :     0.018395  p :     0.067343
      px      :     0.018138
      py      :     0.030810
 24 H s       :     0.817448  s :     0.817448
      pz      :     0.025484  p :     0.058029
      px      :     0.017232
      py      :     0.015314
 25 H s       :     0.822194  s :     0.822194
      pz      :     0.013299  p :     0.057191
      px      :     0.014103
      py      :     0.029790
 26 H s       :     0.819877  s :     0.819877
      pz      :     0.021801  p :     0.055224
      px      :     0.012255
      py      :     0.021167
 27 H s       :     0.815190  s :     0.815190
      pz      :     0.012596  p :     0.059569
      px      :     0.026178
      py      :     0.020795
 28 H s       :     0.817821  s :     0.817821
      pz      :     0.012382  p :     0.059545
      px      :     0.013548
      py      :     0.033615
 29 H s       :     0.817415  s :     0.817415
      pz      :     0.020949  p :     0.059200
      px      :     0.024205
      py      :     0.014046
 30 C s       :     2.784734  s :     2.784734
      pz      :     1.019324  p :     3.025669
      px      :     0.980158
      py      :     1.026187
      dz2     :     0.091455  d :     0.371440
      dxz     :     0.091402
      dyz     :     0.046878
      dx2y2   :     0.090090
      dxy     :     0.051615
      f0      :     0.005144  f :     0.037221
      f+1     :     0.006503
      f-1     :     0.006216
      f+2     :     0.004250
      f-2     :     0.005711
      f+3     :     0.003058
      f-3     :     0.006338
 31 C s       :     2.768769  s :     2.768769
      pz      :     1.010881  p :     3.028722
      px      :     0.999829
      py      :     1.018012
      dz2     :     0.085479  d :     0.413347
      dxz     :     0.086475
      dyz     :     0.092974
      dx2y2   :     0.056890
      dxy     :     0.091530
      f0      :     0.007163  f :     0.043243
      f+1     :     0.009236
      f-1     :     0.004232
      f+2     :     0.008008
      f-2     :     0.004748
      f+3     :     0.004255
      f-3     :     0.005601
 32 C s       :     2.764119  s :     2.764119
      pz      :     1.014763  p :     3.033312
      px      :     1.002026
      py      :     1.016524
      dz2     :     0.089516  d :     0.397531
      dxz     :     0.079111
      dyz     :     0.052785
      dx2y2   :     0.098457
      dxy     :     0.077662
      f0      :     0.003415  f :     0.041332
      f+1     :     0.006823
      f-1     :     0.006559
      f+2     :     0.004889
      f-2     :     0.006956
      f+3     :     0.006388
      f-3     :     0.006301
 33 C s       :     2.762661  s :     2.762661
      pz      :     1.017041  p :     3.026768
      px      :     0.995585
      py      :     1.014142
      dz2     :     0.081515  d :     0.411112
      dxz     :     0.113373
      dyz     :     0.072009
      dx2y2   :     0.065513
      dxy     :     0.078701
      f0      :     0.009175  f :     0.043373
      f+1     :     0.007408
      f-1     :     0.003602
      f+2     :     0.006490
      f-2     :     0.007136
      f+3     :     0.005178
      f-3     :     0.004384
 34 C s       :     2.775315  s :     2.775315
      pz      :     1.017544  p :     3.030801
      px      :     0.977921
      py      :     1.035336
      dz2     :     0.103252  d :     0.384502
      dxz     :     0.072746
      dyz     :     0.061443
      dx2y2   :     0.058957
      dxy     :     0.088104
      f0      :     0.005601  f :     0.039466
      f+1     :     0.007034
      f-1     :     0.005953
      f+2     :     0.006089
      f-2     :     0.004917
      f+3     :     0.006708
      f-3     :     0.003163
 35 H s       :     0.821703  s :     0.821703
      pz      :     0.013324  p :     0.061118
      px      :     0.013260
      py      :     0.034534
 36 H s       :     0.823925  s :     0.823925
      pz      :     0.027030  p :     0.059735
      px      :     0.017562
      py      :     0.015143
 37 H s       :     0.824093  s :     0.824093
      pz      :     0.014058  p :     0.060405
      px      :     0.026607
      py      :     0.019739
 38 H s       :     0.820936  s :     0.820936
      pz      :     0.020481  p :     0.055480
      px      :     0.013303
      py      :     0.021695
 39 H s       :     0.819390  s :     0.819390
      pz      :     0.013551  p :     0.059109
      px      :     0.013372
      py      :     0.032185
 40 H s       :     0.815625  s :     0.815625
      pz      :     0.031247  p :     0.067408
      px      :     0.015668
      py      :     0.020492
 41 H s       :     0.819595  s :     0.819595
      pz      :     0.013362  p :     0.053236
      px      :     0.013340
      py      :     0.026533
 42 H s       :     0.822809  s :     0.822809
      pz      :     0.021616  p :     0.066692
      px      :     0.025803
      py      :     0.019273
 43 H s       :     0.824192  s :     0.824192
      pz      :     0.028657  p :     0.059435
      px      :     0.013971
      py      :     0.016807
 44 H s       :     0.815925  s :     0.815925
      pz      :     0.015922  p :     0.065416
      px      :     0.021406
      py      :     0.028088
 45 C s       :     2.777550  s :     2.777550
      pz      :     0.995382  p :     3.041643
      px      :     1.027014
      py      :     1.019248
      dz2     :     0.102097  d :     0.367263
      dxz     :     0.058817
      dyz     :     0.081352
      dx2y2   :     0.067278
      dxy     :     0.057719
      f0      :     0.005227  f :     0.037036
      f+1     :     0.007147
      f-1     :     0.006610
      f+2     :     0.005023
      f-2     :     0.006913
      f+3     :     0.004918
      f-3     :     0.001198
 46 C s       :     2.799534  s :     2.799534
      pz      :     1.001646  p :     3.016928
      px      :     1.009999
      py      :     1.005283
      dz2     :     0.055506  d :     0.380352
      dxz     :     0.084654
      dyz     :     0.099937
      dx2y2   :     0.054094
      dxy     :     0.086161
      f0      :     0.007001  f :     0.037174
      f+1     :     0.004750
      f-1     :     0.005313
      f+2     :     0.004775
      f-2     :     0.005565
      f+3     :     0.004533
      f-3     :     0.005237
 47 C s       :     2.775990  s :     2.775990
      pz      :     1.013112  p :     3.031473
      px      :     1.005408
      py      :     1.012954
      dz2     :     0.094725  d :     0.404241
      dxz     :     0.074104
      dyz     :     0.107605
      dx2y2   :     0.072643
      dxy     :     0.055164
      f0      :     0.006540  f :     0.039855
      f+1     :     0.009966
      f-1     :     0.006115
      f+2     :     0.005557
      f-2     :     0.003925
      f+3     :     0.002910
      f-3     :     0.004841
 48 C s       :     2.773303  s :     2.773303
      pz      :     1.008958  p :     3.029780
      px      :     1.016081
      py      :     1.004741
      dz2     :     0.090304  d :     0.411080
      dxz     :     0.102052
      dyz     :     0.075856
      dx2y2   :     0.089541
      dxy     :     0.053327
      f0      :     0.007133  f :     0.041793
      f+1     :     0.005514
      f-1     :     0.009250
      f+2     :     0.006889
      f-2     :     0.004411
      f+3     :     0.004960
      f-3     :     0.003635
 49 C s       :     2.789950  s :     2.789950
      pz      :     0.991420  p :     3.023977
      px      :     1.023685
      py      :     1.008872
      dz2     :     0.064937  d :     0.377982
      dxz     :     0.076170
      dyz     :     0.099571
      dx2y2   :     0.058597
      dxy     :     0.078709
      f0      :     0.006550  f :     0.037155
      f+1     :     0.004491
      f-1     :     0.005714
      f+2     :     0.003448
      f-2     :     0.006200
      f+3     :     0.003597
      f-3     :     0.007155
 50 H s       :     0.820781  s :     0.820781
      pz      :     0.015390  p :     0.067300
      px      :     0.021198
      py      :     0.030712
 51 H s       :     0.823265  s :     0.823265
      pz      :     0.014038  p :     0.064304
      px      :     0.035782
      py      :     0.014484
 52 H s       :     0.823230  s :     0.823230
      pz      :     0.014444  p :     0.053934
      px      :     0.022828
      py      :     0.016663
 53 H s       :     0.824657  s :     0.824657
      pz      :     0.019146  p :     0.053031
      px      :     0.014299
      py      :     0.019586
 54 H s       :     0.821375  s :     0.821375
      pz      :     0.019805  p :     0.058918
      px      :     0.013007
      py      :     0.026106
 55 H s       :     0.820981  s :     0.820981
      pz      :     0.012265  p :     0.058203
      px      :     0.030122
      py      :     0.015816
 56 H s       :     0.823185  s :     0.823185
      pz      :     0.011933  p :     0.055286
      px      :     0.013527
      py      :     0.029825
 57 H s       :     0.820003  s :     0.820003
      pz      :     0.018007  p :     0.058329
      px      :     0.027292
      py      :     0.013030
 58 H s       :     0.820620  s :     0.820620
      pz      :     0.016300  p :     0.060162
      px      :     0.025809
      py      :     0.018052
 59 H s       :     0.823315  s :     0.823315
      pz      :     0.022712  p :     0.054358
      px      :     0.015119
      py      :     0.016528
 60 C s       :     2.770742  s :     2.770742
      pz      :     1.004574  p :     3.023689
      px      :     1.012227
      py      :     1.006887
      dz2     :     0.055336  d :     0.408849
      dxz     :     0.085611
      dyz     :     0.095266
      dx2y2   :     0.072860
      dxy     :     0.099776
      f0      :     0.003843  f :     0.041636
      f+1     :     0.006660
      f-1     :     0.006237
      f+2     :     0.003631
      f-2     :     0.006552
      f+3     :     0.008807
      f-3     :     0.005906
 61 C s       :     2.783102  s :     2.783102
      pz      :     1.015161  p :     3.028761
      px      :     1.003633
      py      :     1.009966
      dz2     :     0.038859  d :     0.367549
      dxz     :     0.097918
      dyz     :     0.080122
      dx2y2   :     0.065845
      dxy     :     0.084805
      f0      :     0.003647  f :     0.036136
      f+1     :     0.004850
      f-1     :     0.005437
      f+2     :     0.004398
      f-2     :     0.005220
      f+3     :     0.005423
      f-3     :     0.007160
 62 C s       :     2.774500  s :     2.774500
      pz      :     1.003810  p :     3.031875
      px      :     1.020151
      py      :     1.007914
      dz2     :     0.107974  d :     0.394298
      dxz     :     0.067429
      dyz     :     0.048758
      dx2y2   :     0.073454
      dxy     :     0.096683
      f0      :     0.004095  f :     0.039987
      f+1     :     0.005904
      f-1     :     0.005212
      f+2     :     0.006311
      f-2     :     0.006786
      f+3     :     0.007084
      f-3     :     0.004597
 63 C s       :     2.768452  s :     2.768452
      pz      :     1.013518  p :     3.025199
      px      :     1.007876
      py      :     1.003805
      dz2     :     0.066083  d :     0.401061
      dxz     :     0.078004
      dyz     :     0.099926
      dx2y2   :     0.099976
      dxy     :     0.057072
      f0      :     0.007433  f :     0.041128
      f+1     :     0.003733
      f-1     :     0.005614
      f+2     :     0.005918
      f-2     :     0.006702
      f+3     :     0.006059
      f-3     :     0.005670
 64 C s       :     2.761266  s :     2.761266
      pz      :     0.994879  p :     3.021395
      px      :     1.011927
      py      :     1.014589
      dz2     :     0.104962  d :     0.435171
      dxz     :     0.040657
      dyz     :     0.094748
      dx2y2   :     0.104316
      dxy     :     0.090488
      f0      :     0.004049  f :     0.046127
      f+1     :     0.004662
      f-1     :     0.007889
      f+2     :     0.006067
      f-2     :     0.009019
      f+3     :     0.006173
      f-3     :     0.008268
 65 H s       :     0.819215  s :     0.819215
      pz      :     0.029170  p :     0.063032
      px      :     0.016398
      py      :     0.017465
 66 H s       :     0.822004  s :     0.822004
      pz      :     0.014972  p :     0.053996
      px      :     0.016964
      py      :     0.022060
 67 H s       :     0.823964  s :     0.823964
      pz      :     0.023157  p :     0.060621
      px      :     0.016975
      py      :     0.020489
 68 H s       :     0.820107  s :     0.820107
      pz      :     0.022554  p :     0.063824
      px      :     0.025609
      py      :     0.015661
 69 H s       :     0.819501  s :     0.819501
      pz      :     0.030334  p :     0.052682
      px      :     0.010970
      py      :     0.011379
 70 H s       :     0.817202  s :     0.817202
      pz      :     0.014176  p :     0.063828
      px      :     0.019700
      py      :     0.029952
 71 H s       :     0.820775  s :     0.820775
      pz      :     0.016036  p :     0.062279
      px      :     0.031787
      py      :     0.014456
 72 H s       :     0.821418  s :     0.821418
      pz      :     0.019658  p :     0.059202
      px      :     0.013330
      py      :     0.026214
 73 H s       :     0.816353  s :     0.816353
      pz      :     0.012556  p :     0.058884
      px      :     0.031907
      py      :     0.014421
 74 H s       :     0.822012  s :     0.822012
      pz      :     0.028095  p :     0.053675
      px      :     0.011843
      py      :     0.013737
 75 C s       :     2.797112  s :     2.797112
      pz      :     1.011715  p :     3.023776
      px      :     0.999537
      py      :     1.012524
      dz2     :     0.080069  d :     0.376628
      dxz     :     0.062854
      dyz     :     0.097426
      dx2y2   :     0.086238
      dxy     :     0.050042
      f0      :     0.006312  f :     0.036135
      f+1     :     0.006863
      f-1     :     0.004089
      f+2     :     0.006167
      f-2     :     0.004542
      f+3     :     0.003423
      f-3     :     0.004739
 76 C s       :     2.787840  s :     2.787840
      pz      :     1.000354  p :     3.019958
      px      :     1.012433
      py      :     1.007171
      dz2     :     0.084586  d :     0.400133
      dxz     :     0.110353
      dyz     :     0.049288
      dx2y2   :     0.092859
      dxy     :     0.063046
      f0      :     0.006053  f :     0.040492
      f+1     :     0.005546
      f-1     :     0.006722
      f+2     :     0.004143
      f-2     :     0.006997
      f+3     :     0.006934
      f-3     :     0.004098
 77 C s       :     2.760005  s :     2.760005
      pz      :     1.000916  p :     3.026337
      px      :     1.012540
      py      :     1.012881
      dz2     :     0.089625  d :     0.411616
      dxz     :     0.055930
      dyz     :     0.096343
      dx2y2   :     0.075816
      dxy     :     0.093901
      f0      :     0.005365  f :     0.043337
      f+1     :     0.006408
      f-1     :     0.006853
      f+2     :     0.006221
      f-2     :     0.006368
      f+3     :     0.004892
      f-3     :     0.007230
 78 C s       :     2.756870  s :     2.756870
      pz      :     1.015629  p :     3.034356
      px      :     1.010350
      py      :     1.008377
      dz2     :     0.090122  d :     0.418688
      dxz     :     0.106061
      dyz     :     0.074147
      dx2y2   :     0.107253
      dxy     :     0.041104
      f0      :     0.009172  f :     0.044344
      f+1     :     0.005697
      f-1     :     0.005277
      f+2     :     0.006012
      f-2     :     0.008795
      f+3     :     0.003724
      f-3     :     0.005668
 79 C s       :     2.787720  s :     2.787720
      pz      :     0.998591  p :     3.020908
      px      :     1.013378
      py      :     1.008939
      dz2     :     0.090009  d :     0.389377
      dxz     :     0.082220
      dyz     :     0.058881
      dx2y2   :     0.059203
      dxy     :     0.099065
      f0      :     0.003682  f :     0.039267
      f+1     :     0.008155
      f-1     :     0.004808
      f+2     :     0.005830
      f-2     :     0.005912
      f+3     :     0.006521
      f-3     :     0.004360
 80 H s       :     0.824241  s :     0.824241
      pz      :     0.019280  p :     0.058712
      px      :     0.012739
      py      :     0.026694
 81 H s       :     0.825246  s :     0.825246
      pz      :     0.010252  p :     0.053258
      px      :     0.030481
      py      :     0.012525
 82 H s       :     0.822814  s :     0.822814
      pz      :     0.021189  p :     0.049472
      px      :     0.018091
      py      :     0.010193
 83 H s       :     0.821935  s :     0.821935
      pz      :     0.010535  p :     0.052798
      px      :     0.011699
      py      :     0.030563
 84 H s       :     0.815572  s :     0.815572
      pz      :     0.026064  p :     0.056635
      px      :     0.011932
      py      :     0.018639
 85 H s       :     0.815514  s :     0.815514
      pz      :     0.014985  p :     0.064540
      px      :     0.030040
      py      :     0.019516
 86 H s       :     0.818966  s :     0.818966
      pz      :     0.013885  p :     0.061327
      px      :     0.013985
      py      :     0.033457
 87 H s       :     0.818269  s :     0.818269
      pz      :     0.018845  p :     0.060703
      px      :     0.027850
      py      :     0.014008
 88 H s       :     0.822322  s :     0.822322
      pz      :     0.013298  p :     0.060955
      px      :     0.022587
      py      :     0.025070
 89 H s       :     0.824682  s :     0.824682
      pz      :     0.025812  p :     0.049838
      px      :     0.012238
      py      :     0.011787


                      *****************************
                      * 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      6.1598     6.0000    -0.1598     3.8914     3.8914    -0.0000
  1 C      6.1806     6.0000    -0.1806     3.8966     3.8966     0.0000
  2 C      6.1591     6.0000    -0.1591     3.8969     3.8969     0.0000
  3 C      6.1658     6.0000    -0.1658     3.9155     3.9155     0.0000
  4 C      6.1645     6.0000    -0.1645     3.8680     3.8680     0.0000
  5 H      0.9183     1.0000     0.0817     0.9807     0.9807    -0.0000
  6 H      0.9192     1.0000     0.0808     0.9749     0.9749    -0.0000
  7 H      0.9149     1.0000     0.0851     0.9754     0.9754     0.0000
  8 H      0.9119     1.0000     0.0881     0.9748     0.9748     0.0000
  9 H      0.9130     1.0000     0.0870     0.9713     0.9713    -0.0000
 10 H      0.9163     1.0000     0.0837     0.9758     0.9758     0.0000
 11 H      0.9235     1.0000     0.0765     0.9821     0.9821    -0.0000
 12 H      0.9091     1.0000     0.0909     0.9744     0.9744     0.0000
 13 H      0.9135     1.0000     0.0865     0.9737     0.9737    -0.0000
 14 H      0.9292     1.0000     0.0708     0.9786     0.9786    -0.0000
 15 C      6.1340     6.0000    -0.1340     3.9153     3.9153     0.0000
 16 C      6.1286     6.0000    -0.1286     3.9109     3.9109     0.0000
 17 C      6.1418     6.0000    -0.1418     3.8960     3.8960     0.0000
 18 C      6.1946     6.0000    -0.1946     3.8840     3.8840     0.0000
 19 C      6.1831     6.0000    -0.1831     3.9100     3.9100     0.0000
 20 H      0.9247     1.0000     0.0753     0.9734     0.9734     0.0000
 21 H      0.9255     1.0000     0.0745     0.9784     0.9784     0.0000
 22 H      0.9216     1.0000     0.0784     0.9672     0.9672     0.0000
 23 H      0.9306     1.0000     0.0694     0.9786     0.9786     0.0000
 24 H      0.9277     1.0000     0.0723     0.9747     0.9747     0.0000
 25 H      0.9180     1.0000     0.0820     0.9759     0.9759     0.0000
 26 H      0.9137     1.0000     0.0863     0.9685     0.9685     0.0000
 27 H      0.9194     1.0000     0.0806     0.9760     0.9760     0.0000
 28 H      0.9109     1.0000     0.0891     0.9734     0.9734     0.0000
 29 H      0.9188     1.0000     0.0812     0.9746     0.9746     0.0000
 30 C      6.1485     6.0000    -0.1485     3.9102     3.9102     0.0000
 31 C      6.1968     6.0000    -0.1968     3.8942     3.8942     0.0000
 32 C      6.1453     6.0000    -0.1453     3.8693     3.8693    -0.0000
 33 C      6.1398     6.0000    -0.1398     3.8804     3.8804    -0.0000
 34 C      6.1626     6.0000    -0.1626     3.9012     3.9012     0.0000
 35 H      0.9156     1.0000     0.0844     0.9760     0.9760     0.0000
 36 H      0.9150     1.0000     0.0850     0.9790     0.9790     0.0000
 37 H      0.9230     1.0000     0.0770     0.9771     0.9771     0.0000
 38 H      0.9243     1.0000     0.0757     0.9738     0.9738     0.0000
 39 H      0.9072     1.0000     0.0928     0.9722     0.9722     0.0000
 40 H      0.9461     1.0000     0.0539     0.9975     0.9975    -0.0000
 41 H      0.9276     1.0000     0.0724     0.9777     0.9777    -0.0000
 42 H      0.9135     1.0000     0.0865     0.9745     0.9745    -0.0000
 43 H      0.9087     1.0000     0.0913     0.9744     0.9744     0.0000
 44 H      0.9275     1.0000     0.0725     0.9791     0.9791     0.0000
 45 C      6.1208     6.0000    -0.1208     3.8815     3.8815     0.0000
 46 C      6.1796     6.0000    -0.1796     3.8830     3.8830     0.0000
 47 C      6.1826     6.0000    -0.1826     3.8994     3.8994     0.0000
 48 C      6.1577     6.0000    -0.1577     3.8669     3.8669     0.0000
 49 C      6.2031     6.0000    -0.2031     3.9010     3.9010    -0.0000
 50 H      0.9284     1.0000     0.0716     0.9910     0.9910     0.0000
 51 H      0.9029     1.0000     0.0971     0.9767     0.9767     0.0000
 52 H      0.9173     1.0000     0.0827     0.9743     0.9743     0.0000
 53 H      0.9116     1.0000     0.0884     0.9726     0.9726     0.0000
 54 H      0.9098     1.0000     0.0902     0.9760     0.9760     0.0000
 55 H      0.9282     1.0000     0.0718     0.9749     0.9749     0.0000
 56 H      0.9100     1.0000     0.0900     0.9713     0.9713     0.0000
 57 H      0.9233     1.0000     0.0767     0.9741     0.9741    -0.0000
 58 H      0.9134     1.0000     0.0866     0.9772     0.9772    -0.0000
 59 H      0.9109     1.0000     0.0891     0.9713     0.9713     0.0000
 60 C      6.1647     6.0000    -0.1647     3.8838     3.8838     0.0000
 61 C      6.1761     6.0000    -0.1761     3.9153     3.9153    -0.0000
 62 C      6.1414     6.0000    -0.1414     3.8880     3.8880     0.0000
 63 C      6.1928     6.0000    -0.1928     3.9151     3.9151     0.0000
 64 C      6.1228     6.0000    -0.1228     3.8506     3.8506    -0.0000
 65 H      0.9166     1.0000     0.0834     0.9775     0.9775     0.0000
 66 H      0.9231     1.0000     0.0769     0.9713     0.9713    -0.0000
 67 H      0.9015     1.0000     0.0985     0.9786     0.9786    -0.0000
 68 H      0.9178     1.0000     0.0822     0.9766     0.9766     0.0000
 69 H      0.9148     1.0000     0.0852     0.9728     0.9728     0.0000
 70 H      0.9177     1.0000     0.0823     0.9769     0.9769     0.0000
 71 H      0.9131     1.0000     0.0869     0.9731     0.9731     0.0000
 72 H      0.9121     1.0000     0.0879     0.9705     0.9705     0.0000
 73 H      0.9573     1.0000     0.0427     1.0031     1.0031    -0.0000
 74 H      0.9317     1.0000     0.0683     0.9745     0.9745    -0.0000
 75 C      6.1636     6.0000    -0.1636     3.8803     3.8803    -0.0000
 76 C      6.1929     6.0000    -0.1929     3.9190     3.9190     0.0000
 77 C      6.1061     6.0000    -0.1061     3.8951     3.8951     0.0000
 78 C      6.1346     6.0000    -0.1346     3.8609     3.8609    -0.0000
 79 C      6.2178     6.0000    -0.2178     3.9133     3.9133     0.0000
 80 H      0.9123     1.0000     0.0877     0.9745     0.9745    -0.0000
 81 H      0.9131     1.0000     0.0869     0.9731     0.9731    -0.0000
 82 H      0.9150     1.0000     0.0850     0.9721     0.9721    -0.0000
 83 H      0.9100     1.0000     0.0900     0.9731     0.9731     0.0000
 84 H      0.9187     1.0000     0.0813     0.9760     0.9760     0.0000
 85 H      0.9143     1.0000     0.0857     0.9757     0.9757     0.0000
 86 H      0.9291     1.0000     0.0709     0.9740     0.9740     0.0000
 87 H      0.9482     1.0000     0.0518     0.9825     0.9825    -0.0000
 88 H      0.9105     1.0000     0.0895     0.9750     0.9750     0.0000
 89 H      0.9176     1.0000     0.0824     0.9721     0.9721     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9784 B(  0-C ,  4-C ) :   0.9608 B(  0-C ,  5-H ) :   0.9940 
B(  0-C ,  6-H ) :   0.9867 B(  1-C ,  2-C ) :   0.9715 B(  1-C ,  7-H ) :   0.9841 
B(  1-C ,  8-H ) :   0.9895 B(  2-C ,  3-C ) :   0.9760 B(  2-C ,  9-H ) :   0.9920 
B(  2-C , 10-H ) :   0.9927 B(  3-C ,  4-C ) :   0.9719 B(  3-C , 11-H ) :   0.9973 
B(  3-C , 12-H ) :   0.9850 B(  4-C , 13-H ) :   0.9906 B(  4-C , 14-H ) :   0.9965 
B( 15-C , 16-C ) :   0.9733 B( 15-C , 19-C ) :   0.9828 B( 15-C , 20-H ) :   0.9953 
B( 15-C , 21-H ) :   0.9835 B( 16-C , 17-C ) :   0.9809 B( 16-C , 22-H ) :   1.0002 
B( 16-C , 23-H ) :   1.0018 B( 17-C , 18-C ) :   0.9606 B( 17-C , 24-H ) :   0.9985 
B( 17-C , 25-H ) :   0.9926 B( 18-C , 19-C ) :   0.9721 B( 18-C , 26-H ) :   0.9921 
B( 18-C , 27-H ) :   0.9989 B( 19-C , 28-H ) :   0.9952 B( 19-C , 29-H ) :   0.9945 
B( 30-C , 31-C ) :   0.9683 B( 30-C , 34-C ) :   0.9783 B( 30-C , 35-H ) :   0.9961 
B( 30-C , 36-H ) :   0.9910 B( 31-C , 32-C ) :   0.9624 B( 31-C , 37-H ) :   0.9917 
B( 31-C , 38-H ) :   1.0021 B( 32-C , 33-C ) :   0.9516 B( 32-C , 39-H ) :   0.9823 
B( 32-C , 40-H ) :   1.0093 B( 33-C , 34-C ) :   0.9670 B( 33-C , 41-H ) :   0.9936 
B( 33-C , 42-H ) :   0.9980 B( 34-C , 43-H ) :   0.9883 B( 34-C , 44-H ) :   1.0019 
B( 45-C , 46-C ) :   0.9677 B( 45-C , 49-C ) :   0.9684 B( 45-C , 50-H ) :   0.9944 
B( 45-C , 51-H ) :   0.9877 B( 46-C , 47-C ) :   0.9710 B( 46-C , 52-H ) :   0.9872 
B( 46-C , 53-H ) :   0.9875 B( 47-C , 48-C ) :   0.9659 B( 47-C , 54-H ) :   0.9901 
B( 47-C , 55-H ) :   0.9980 B( 48-C , 49-C ) :   0.9594 B( 48-C , 56-H ) :   0.9881 
B( 48-C , 57-H ) :   0.9980 B( 49-C , 58-H ) :   0.9944 B( 49-C , 59-H ) :   0.9919 
B( 60-C , 61-C ) :   0.9684 B( 60-C , 64-C ) :   0.9605 B( 60-C , 65-H ) :   0.9947 
B( 60-C , 66-H ) :   0.9929 B( 61-C , 62-C ) :   0.9785 B( 61-C , 67-H ) :   0.9863 
B( 61-C , 68-H ) :   0.9957 B( 62-C , 63-C ) :   0.9692 B( 62-C , 69-H ) :   0.9823 
B( 62-C , 70-H ) :   0.9934 B( 63-C , 64-C ) :   0.9584 B( 63-C , 71-H ) :   0.9966 
B( 63-C , 72-H ) :   0.9958 B( 64-C , 73-H ) :   0.9991 B( 64-C , 74-H ) :   0.9973 
B( 75-C , 76-C ) :   0.9679 B( 75-C , 79-C ) :   0.9723 B( 75-C , 80-H ) :   0.9935 
B( 75-C , 81-H ) :   0.9920 B( 76-C , 77-C ) :   0.9880 B( 76-C , 82-H ) :   0.9908 
B( 76-C , 83-H ) :   0.9902 B( 77-C , 78-C ) :   0.9475 B( 77-C , 84-H ) :   0.9922 
B( 77-C , 85-H ) :   0.9969 B( 78-C , 79-C ) :   0.9716 B( 78-C , 86-H ) :   0.9902 
B( 78-C , 87-H ) :   0.9949 B( 79-C , 88-H ) :   0.9924 B( 79-C , 89-H ) :   0.9911 


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

Total SCF time: 0 days 0 hours 3 min 43 sec 

Total time                  ....     223.443 sec
Sum of individual times     ....     219.367 sec  ( 98.2%)

Fock matrix formation       ....     205.375 sec  ( 91.9%)
  Split-RI-J                ....      18.820 sec  (  9.2% of F)
  Chain of spheres X        ....     185.645 sec  ( 90.4% of F)
Diagonalization             ....       2.129 sec  (  1.0%)
Density matrix formation    ....       0.338 sec  (  0.2%)
Population analysis         ....       0.549 sec  (  0.2%)
Initial guess               ....       1.926 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.712 sec  (  0.8%)
SOSCF solution              ....       1.932 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 279.2 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 (    0.129 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.930 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 (    1.622 sec)
  Aux angular momentum 1               ... done (    2.610 sec)
  Aux angular momentum 2               ... done (    2.725 sec)
  Aux angular momentum 3               ... done (    1.797 sec)
  Aux angular momentum 4               ... done (    0.746 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.793 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.825 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.483 sec

  Phase 2 completed in     7.930 sec
RI-Integral transformation completed in    17.732 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 =  1248.282 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.057268464 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                  ...    24172
Total number of batches                      ...      416
Average number of points per batch           ...       58
Average number of grid points per atom       ...      269

Memory available               ... 4114.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6400e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.4709e-02 (   8.4 sec)
     CP-SCF ITERATION   2:   7.5982e-03 (   8.5 sec)
     CP-SCF ITERATION   3:   1.5069e-03 (   8.6 sec)
     CP-SCF ITERATION   4:   4.5997e-04 (   8.6 sec)
     CP-SCF ITERATION   5:   9.0398e-05 (   8.5 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                  ...   406058
Total number of batches                      ...     6391
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4512
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 :   -0.166984
   1 C :   -0.188131
   2 C :   -0.167593
   3 C :   -0.172941
   4 C :   -0.172644
   5 H :    0.085552
   6 H :    0.084534
   7 H :    0.089098
   8 H :    0.092197
   9 H :    0.090832
  10 H :    0.087538
  11 H :    0.080240
  12 H :    0.094652
  13 H :    0.090419
  14 H :    0.074727
  15 C :   -0.143954
  16 C :   -0.135995
  17 C :   -0.151044
  18 C :   -0.201880
  19 C :   -0.190172
  20 H :    0.079289
  21 H :    0.078899
  22 H :    0.082691
  23 H :    0.073315
  24 H :    0.076390
  25 H :    0.085679
  26 H :    0.090281
  27 H :    0.084619
  28 H :    0.093009
  29 H :    0.085167
  30 C :   -0.156585
  31 C :   -0.204000
  32 C :   -0.151956
  33 C :   -0.148015
  34 C :   -0.169790
  35 H :    0.088266
  36 H :    0.088706
  37 H :    0.080800
  38 H :    0.079597
  39 H :    0.096409
  40 H :    0.057553
  41 H :    0.076101
  42 H :    0.090361
  43 H :    0.095029
  44 H :    0.076257
  45 C :   -0.128031
  46 C :   -0.187890
  47 C :   -0.189757
  48 C :   -0.165519
  49 C :   -0.210475
  50 H :    0.075111
  51 H :    0.101138
  52 H :    0.086566
  53 H :    0.092234
  54 H :    0.094092
  55 H :    0.075628
  56 H :    0.093688
  57 H :    0.080540
  58 H :    0.090238
  59 H :    0.092929
  60 C :   -0.172392
  61 C :   -0.183400
  62 C :   -0.149137
  63 C :   -0.200826
  64 C :   -0.130824
  65 H :    0.087523
  66 H :    0.080509
  67 H :    0.102267
  68 H :    0.085957
  69 H :    0.088728
  70 H :    0.086532
  71 H :    0.090643
  72 H :    0.091954
  73 H :    0.046753
  74 H :    0.072270
  75 C :   -0.171231
  76 C :   -0.200523
  77 C :   -0.114149
  78 C :   -0.141518
  79 C :   -0.225035
  80 H :    0.091359
  81 H :    0.090590
  82 H :    0.088662
  83 H :    0.093736
  84 H :    0.085209
  85 H :    0.089459
  86 H :    0.074938
  87 H :    0.055519
  88 H :    0.093247
  89 H :    0.086165
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.249683
   1 C :   -0.271553
   2 C :   -0.240114
   3 C :   -0.233824
   4 C :   -0.243345
   5 H :    0.120045
   6 H :    0.126726
   7 H :    0.131813
   8 H :    0.130821
   9 H :    0.131650
  10 H :    0.124477
  11 H :    0.111480
  12 H :    0.116806
  13 H :    0.120648
  14 H :    0.124243
  15 C :   -0.244635
  16 C :   -0.264551
  17 C :   -0.249561
  18 C :   -0.264511
  19 C :   -0.241452
  20 H :    0.124417
  21 H :    0.130354
  22 H :    0.133109
  23 H :    0.112679
  24 H :    0.126000
  25 H :    0.122211
  26 H :    0.126499
  27 H :    0.126767
  28 H :    0.124273
  29 H :    0.125012
  30 C :   -0.222858
  31 C :   -0.257257
  32 C :   -0.239508
  33 C :   -0.246985
  34 C :   -0.233597
  35 H :    0.118937
  36 H :    0.118141
  37 H :    0.117214
  38 H :    0.125210
  39 H :    0.123240
  40 H :    0.118478
  41 H :    0.128782
  42 H :    0.112197
  43 H :    0.118187
  44 H :    0.120245
  45 C :   -0.226620
  46 C :   -0.238160
  47 C :   -0.254715
  48 C :   -0.259136
  49 C :   -0.232984
  50 H :    0.113578
  51 H :    0.114320
  52 H :    0.124648
  53 H :    0.124179
  54 H :    0.121497
  55 H :    0.122440
  56 H :    0.123271
  57 H :    0.123307
  58 H :    0.120976
  59 H :    0.124138
  60 C :   -0.248295
  61 C :   -0.219403
  62 C :   -0.243969
  63 C :   -0.239351
  64 C :   -0.266927
  65 H :    0.119478
  66 H :    0.125620
  67 H :    0.117326
  68 H :    0.117787
  69 H :    0.129540
  70 H :    0.120698
  71 H :    0.118593
  72 H :    0.121076
  73 H :    0.126420
  74 H :    0.125896
  75 C :   -0.237602
  76 C :   -0.252104
  77 C :   -0.244150
  78 C :   -0.256947
  79 C :   -0.241031
  80 H :    0.118855
  81 H :    0.123318
  82 H :    0.129466
  83 H :    0.127068
  84 H :    0.129433
  85 H :    0.121549
  86 H :    0.121376
  87 H :    0.122547
  88 H :    0.118506
  89 H :    0.127261

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776474  s :     2.776474
      pz      :     0.990036  p :     2.995090
      px      :     1.003170
      py      :     1.001884
      dz2     :     0.053029  d :     0.430756
      dxz     :     0.108217
      dyz     :     0.113929
      dx2y2   :     0.077205
      dxy     :     0.078377
      f0      :     0.007273  f :     0.047363
      f+1     :     0.010532
      f-1     :     0.003577
      f+2     :     0.007603
      f-2     :     0.007062
      f+3     :     0.007077
      f-3     :     0.004239
  1 C s       :     2.762734  s :     2.762734
      pz      :     1.005063  p :     3.003954
      px      :     0.991610
      py      :     1.007281
      dz2     :     0.094923  d :     0.455179
      dxz     :     0.122555
      dyz     :     0.067987
      dx2y2   :     0.119954
      dxy     :     0.049760
      f0      :     0.007404  f :     0.049685
      f+1     :     0.007853
      f-1     :     0.007605
      f+2     :     0.007194
      f-2     :     0.007728
      f+3     :     0.005227
      f-3     :     0.006675
  2 C s       :     2.787168  s :     2.787168
      pz      :     0.998684  p :     2.984191
      px      :     0.981137
      py      :     1.004371
      dz2     :     0.093158  d :     0.423742
      dxz     :     0.091106
      dyz     :     0.083080
      dx2y2   :     0.056552
      dxy     :     0.099845
      f0      :     0.006559  f :     0.045013
      f+1     :     0.009310
      f-1     :     0.005985
      f+2     :     0.006962
      f-2     :     0.005207
      f+3     :     0.006662
      f-3     :     0.004327
  3 C s       :     2.768019  s :     2.768019
      pz      :     0.997743  p :     3.012924
      px      :     0.991776
      py      :     1.023404
      dz2     :     0.100750  d :     0.407475
      dxz     :     0.095683
      dyz     :     0.052809
      dx2y2   :     0.094821
      dxy     :     0.063412
      f0      :     0.006724  f :     0.045407
      f+1     :     0.007865
      f-1     :     0.006057
      f+2     :     0.005058
      f-2     :     0.007841
      f+3     :     0.004399
      f-3     :     0.007463
  4 C s       :     2.780935  s :     2.780935
      pz      :     0.996306  p :     2.989855
      px      :     0.989255
      py      :     1.004294
      dz2     :     0.111620  d :     0.427403
      dxz     :     0.095774
      dyz     :     0.070151
      dx2y2   :     0.035109
      dxy     :     0.114750
      f0      :     0.008016  f :     0.045152
      f+1     :     0.007258
      f-1     :     0.006975
      f+2     :     0.008244
      f-2     :     0.005824
      f+3     :     0.006272
      f-3     :     0.002562
  5 H s       :     0.815489  s :     0.815489
      pz      :     0.019115  p :     0.064466
      px      :     0.020842
      py      :     0.024510
  6 H s       :     0.813854  s :     0.813854
      pz      :     0.019209  p :     0.059420
      px      :     0.011957
      py      :     0.028254
  7 H s       :     0.810018  s :     0.810018
      pz      :     0.019159  p :     0.058169
      px      :     0.026563
      py      :     0.012447
  8 H s       :     0.803982  s :     0.803982
      pz      :     0.013499  p :     0.065196
      px      :     0.015017
      py      :     0.036680
  9 H s       :     0.815445  s :     0.815445
      pz      :     0.010333  p :     0.052905
      px      :     0.020772
      py      :     0.021801
 10 H s       :     0.813590  s :     0.813590
      pz      :     0.026364  p :     0.061933
      px      :     0.015613
      py      :     0.019956
 11 H s       :     0.815234  s :     0.815234
      pz      :     0.016815  p :     0.073286
      px      :     0.017311
      py      :     0.039160
 12 H s       :     0.816158  s :     0.816158
      pz      :     0.032488  p :     0.067036
      px      :     0.016424
      py      :     0.018124
 13 H s       :     0.815945  s :     0.815945
      pz      :     0.013756  p :     0.063406
      px      :     0.021548
      py      :     0.028102
 14 H s       :     0.813448  s :     0.813448
      pz      :     0.014184  p :     0.062309
      px      :     0.020964
      py      :     0.027161
 15 C s       :     2.753911  s :     2.753911
      pz      :     1.004429  p :     2.995548
      px      :     0.987100
      py      :     1.004019
      dz2     :     0.098391  d :     0.442300
      dxz     :     0.076140
      dyz     :     0.086363
      dx2y2   :     0.073364
      dxy     :     0.108041
      f0      :     0.005164  f :     0.052877
      f+1     :     0.007806
      f-1     :     0.009226
      f+2     :     0.010220
      f-2     :     0.006505
      f+3     :     0.008424
      f-3     :     0.005532
 16 C s       :     2.729858  s :     2.729858
      pz      :     1.002666  p :     2.998413
      px      :     0.986353
      py      :     1.009394
      dz2     :     0.104417  d :     0.480002
      dxz     :     0.113826
      dyz     :     0.099489
      dx2y2   :     0.085353
      dxy     :     0.076918
      f0      :     0.013234  f :     0.056278
      f+1     :     0.007196
      f-1     :     0.006080
      f+2     :     0.008749
      f-2     :     0.009637
      f+3     :     0.005260
      f-3     :     0.006123
 17 C s       :     2.746657  s :     2.746657
      pz      :     0.987773  p :     2.984915
      px      :     1.001055
      py      :     0.996088
      dz2     :     0.097341  d :     0.463882
      dxz     :     0.112785
      dyz     :     0.067151
      dx2y2   :     0.100518
      dxy     :     0.086086
      f0      :     0.007082  f :     0.054106
      f+1     :     0.009290
      f-1     :     0.006252
      f+2     :     0.005074
      f-2     :     0.010914
      f+3     :     0.009873
      f-3     :     0.005622
 18 C s       :     2.749450  s :     2.749450
      pz      :     0.996606  p :     3.002789
      px      :     1.003390
      py      :     1.002793
      dz2     :     0.094658  d :     0.459087
      dxz     :     0.074500
      dyz     :     0.109761
      dx2y2   :     0.075363
      dxy     :     0.104806
      f0      :     0.007762  f :     0.053184
      f+1     :     0.009949
      f-1     :     0.006404
      f+2     :     0.007511
      f-2     :     0.006623
      f+3     :     0.006526
      f-3     :     0.008410
 19 C s       :     2.757153  s :     2.757153
      pz      :     1.004202  p :     2.995598
      px      :     0.988924
      py      :     1.002472
      dz2     :     0.093508  d :     0.439099
      dxz     :     0.123380
      dyz     :     0.061400
      dx2y2   :     0.106425
      dxy     :     0.054386
      f0      :     0.007601  f :     0.049602
      f+1     :     0.007732
      f-1     :     0.007858
      f+2     :     0.006137
      f-2     :     0.008065
      f+3     :     0.004843
      f-3     :     0.007366
 20 H s       :     0.810305  s :     0.810305
      pz      :     0.029468  p :     0.065279
      px      :     0.015455
      py      :     0.020355
 21 H s       :     0.809479  s :     0.809479
      pz      :     0.012374  p :     0.060167
      px      :     0.023374
      py      :     0.024419
 22 H s       :     0.800957  s :     0.800957
      pz      :     0.020054  p :     0.065933
      px      :     0.028401
      py      :     0.017478
 23 H s       :     0.814186  s :     0.814186
      pz      :     0.020033  p :     0.073135
      px      :     0.019691
      py      :     0.033411
 24 H s       :     0.810140  s :     0.810140
      pz      :     0.028053  p :     0.063860
      px      :     0.018993
      py      :     0.016814
 25 H s       :     0.814933  s :     0.814933
      pz      :     0.014782  p :     0.062856
      px      :     0.015611
      py      :     0.032463
 26 H s       :     0.812555  s :     0.812555
      pz      :     0.024004  p :     0.060946
      px      :     0.013725
      py      :     0.023216
 27 H s       :     0.807899  s :     0.807899
      pz      :     0.014000  p :     0.065334
      px      :     0.028663
      py      :     0.022670
 28 H s       :     0.810487  s :     0.810487
      pz      :     0.013774  p :     0.065240
      px      :     0.014926
      py      :     0.036541
 29 H s       :     0.810054  s :     0.810054
      pz      :     0.023000  p :     0.064934
      px      :     0.026475
      py      :     0.015459
 30 C s       :     2.783008  s :     2.783008
      pz      :     1.010457  p :     2.999881
      px      :     0.971046
      py      :     1.018377
      dz2     :     0.096459  d :     0.397090
      dxz     :     0.095996
      dyz     :     0.052541
      dx2y2   :     0.095146
      dxy     :     0.056948
      f0      :     0.005916  f :     0.042880
      f+1     :     0.007470
      f-1     :     0.007087
      f+2     :     0.004988
      f-2     :     0.006409
      f+3     :     0.003857
      f-3     :     0.007154
 31 C s       :     2.766998  s :     2.766998
      pz      :     1.001706  p :     3.002533
      px      :     0.991061
      py      :     1.009766
      dz2     :     0.090325  d :     0.438628
      dxz     :     0.091562
      dyz     :     0.097924
      dx2y2   :     0.062100
      dxy     :     0.096717
      f0      :     0.007954  f :     0.049098
      f+1     :     0.010018
      f-1     :     0.005164
      f+2     :     0.008710
      f-2     :     0.005809
      f+3     :     0.004981
      f-3     :     0.006462
 32 C s       :     2.762351  s :     2.762351
      pz      :     1.006109  p :     3.006747
      px      :     0.992040
      py      :     1.008597
      dz2     :     0.094261  d :     0.423239
      dxz     :     0.084475
      dyz     :     0.058560
      dx2y2   :     0.103179
      dxy     :     0.082764
      f0      :     0.004257  f :     0.047172
      f+1     :     0.007579
      f-1     :     0.007328
      f+2     :     0.005833
      f-2     :     0.007749
      f+3     :     0.007232
      f-3     :     0.007193
 33 C s       :     2.760885  s :     2.760885
      pz      :     1.007556  p :     3.000646
      px      :     0.986745
      py      :     1.006345
      dz2     :     0.086175  d :     0.436232
      dxz     :     0.118044
      dyz     :     0.077406
      dx2y2   :     0.070989
      dxy     :     0.083617
      f0      :     0.009927  f :     0.049223
      f+1     :     0.008222
      f-1     :     0.004501
      f+2     :     0.007460
      f-2     :     0.008051
      f+3     :     0.005956
      f-3     :     0.005105
 34 C s       :     2.773554  s :     2.773554
      pz      :     1.008884  p :     3.004728
      px      :     0.968831
      py      :     1.027013
      dz2     :     0.108033  d :     0.410116
      dxz     :     0.077565
      dyz     :     0.067081
      dx2y2   :     0.064456
      dxy     :     0.092982
      f0      :     0.006398  f :     0.045199
      f+1     :     0.007894
      f-1     :     0.006968
      f+2     :     0.006784
      f-2     :     0.005666
      f+3     :     0.007533
      f-3     :     0.003957
 35 H s       :     0.814356  s :     0.814356
      pz      :     0.014667  p :     0.066707
      px      :     0.014648
      py      :     0.037392
 36 H s       :     0.816590  s :     0.816590
      pz      :     0.029416  p :     0.065270
      px      :     0.019288
      py      :     0.016566
 37 H s       :     0.816698  s :     0.816698
      pz      :     0.015486  p :     0.066088
      px      :     0.029065
      py      :     0.021537
 38 H s       :     0.813558  s :     0.813558
      pz      :     0.022568  p :     0.061232
      px      :     0.014873
      py      :     0.023790
 39 H s       :     0.812053  s :     0.812053
      pz      :     0.014963  p :     0.064707
      px      :     0.014860
      py      :     0.034885
 40 H s       :     0.808281  s :     0.808281
      pz      :     0.034005  p :     0.073241
      px      :     0.017092
      py      :     0.022144
 41 H s       :     0.812330  s :     0.812330
      pz      :     0.014864  p :     0.058888
      px      :     0.014990
      py      :     0.029035
 42 H s       :     0.815527  s :     0.815527
      pz      :     0.023465  p :     0.072276
      px      :     0.028000
      py      :     0.020812
 43 H s       :     0.816903  s :     0.816903
      pz      :     0.031147  p :     0.064910
      px      :     0.015444
      py      :     0.018319
 44 H s       :     0.808622  s :     0.808622
      pz      :     0.017277  p :     0.071133
      px      :     0.023374
      py      :     0.030481
 45 C s       :     2.775829  s :     2.775829
      pz      :     0.985361  p :     3.015050
      px      :     1.019180
      py      :     1.010509
      dz2     :     0.106449  d :     0.393026
      dxz     :     0.064017
      dyz     :     0.086726
      dx2y2   :     0.072540
      dxy     :     0.063294
      f0      :     0.005961  f :     0.042713
      f+1     :     0.007947
      f-1     :     0.007640
      f+2     :     0.005780
      f-2     :     0.007684
      f+3     :     0.005779
      f-3     :     0.001923
 46 C s       :     2.797831  s :     2.797831
      pz      :     0.993068  p :     2.991550
      px      :     1.001673
      py      :     0.996809
      dz2     :     0.060775  d :     0.405927
      dxz     :     0.089711
      dyz     :     0.104961
      dx2y2   :     0.059096
      dxy     :     0.091383
      f0      :     0.007700  f :     0.042852
      f+1     :     0.005489
      f-1     :     0.006149
      f+2     :     0.005502
      f-2     :     0.006739
      f+3     :     0.005277
      f-3     :     0.005995
 47 C s       :     2.774214  s :     2.774214
      pz      :     1.003365  p :     3.005186
      px      :     0.997118
      py      :     1.004703
      dz2     :     0.099996  d :     0.429607
      dxz     :     0.078933
      dyz     :     0.111963
      dx2y2   :     0.077688
      dxy     :     0.061026
      f0      :     0.007622  f :     0.045709
      f+1     :     0.010747
      f-1     :     0.006971
      f+2     :     0.006294
      f-2     :     0.004736
      f+3     :     0.003676
      f-3     :     0.005663
 48 C s       :     2.771540  s :     2.771540
      pz      :     0.999364  p :     3.003663
      px      :     1.007845
      py      :     0.996454
      dz2     :     0.095669  d :     0.436275
      dxz     :     0.106460
      dyz     :     0.080635
      dx2y2   :     0.094292
      dxy     :     0.059219
      f0      :     0.008214  f :     0.047659
      f+1     :     0.006381
      f-1     :     0.010013
      f+2     :     0.007609
      f-2     :     0.005165
      f+3     :     0.005833
      f-3     :     0.004444
 49 C s       :     2.788215  s :     2.788215
      pz      :     0.982891  p :     2.998249
      px      :     1.015450
      py      :     0.999907
      dz2     :     0.070233  d :     0.403674
      dxz     :     0.081266
      dyz     :     0.104530
      dx2y2   :     0.063526
      dxy     :     0.084118
      f0      :     0.007266  f :     0.042847
      f+1     :     0.005217
      f-1     :     0.006672
      f+2     :     0.004207
      f-2     :     0.007212
      f+3     :     0.004394
      f-3     :     0.007878
 50 H s       :     0.813480  s :     0.813480
      pz      :     0.016761  p :     0.072942
      px      :     0.022910
      py      :     0.033271
 51 H s       :     0.815932  s :     0.815932
      pz      :     0.015395  p :     0.069749
      px      :     0.038501
      py      :     0.015852
 52 H s       :     0.815830  s :     0.815830
      pz      :     0.016122  p :     0.059522
      px      :     0.025001
      py      :     0.018400
 53 H s       :     0.817269  s :     0.817269
      pz      :     0.021154  p :     0.058552
      px      :     0.015888
      py      :     0.021510
 54 H s       :     0.814031  s :     0.814031
      pz      :     0.021733  p :     0.064471
      px      :     0.014339
      py      :     0.028400
 55 H s       :     0.813570  s :     0.813570
      pz      :     0.013681  p :     0.063990
      px      :     0.032930
      py      :     0.017379
 56 H s       :     0.815919  s :     0.815919
      pz      :     0.013388  p :     0.060810
      px      :     0.014940
      py      :     0.032482
 57 H s       :     0.812660  s :     0.812660
      pz      :     0.019894  p :     0.064033
      px      :     0.029744
      py      :     0.014395
 58 H s       :     0.813259  s :     0.813259
      pz      :     0.017969  p :     0.065765
      px      :     0.028104
      py      :     0.019692
 59 H s       :     0.815957  s :     0.815957
      pz      :     0.024933  p :     0.059905
      px      :     0.016671
      py      :     0.018301
 60 C s       :     2.768972  s :     2.768972
      pz      :     0.996397  p :     2.997619
      px      :     1.002923
      py      :     0.998299
      dz2     :     0.060686  d :     0.434200
      dxz     :     0.090701
      dyz     :     0.100268
      dx2y2   :     0.077433
      dxy     :     0.105112
      f0      :     0.004639  f :     0.047504
      f+1     :     0.007452
      f-1     :     0.006984
      f+2     :     0.004379
      f-2     :     0.007707
      f+3     :     0.009585
      f-3     :     0.006758
 61 C s       :     2.781402  s :     2.781402
      pz      :     1.006971  p :     3.002766
      px      :     0.995022
      py      :     1.000773
      dz2     :     0.044267  d :     0.393424
      dxz     :     0.103168
      dyz     :     0.085066
      dx2y2   :     0.070782
      dxy     :     0.090140
      f0      :     0.004386  f :     0.041811
      f+1     :     0.005599
      f-1     :     0.006151
      f+2     :     0.005215
      f-2     :     0.006340
      f+3     :     0.006244
      f-3     :     0.007876
 62 C s       :     2.772818  s :     2.772818
      pz      :     0.995509  p :     3.005459
      px      :     1.010706
      py      :     0.999244
      dz2     :     0.112603  d :     0.419902
      dxz     :     0.073108
      dyz     :     0.054253
      dx2y2   :     0.078366
      dxy     :     0.101571
      f0      :     0.005021  f :     0.045789
      f+1     :     0.006770
      f-1     :     0.005985
      f+2     :     0.007062
      f-2     :     0.007572
      f+3     :     0.008032
      f-3     :     0.005346
 63 C s       :     2.766724  s :     2.766724
      pz      :     1.004411  p :     2.999092
      px      :     0.999442
      py      :     0.995239
      dz2     :     0.070820  d :     0.426583
      dxz     :     0.083401
      dyz     :     0.104982
      dx2y2   :     0.105216
      dxy     :     0.062164
      f0      :     0.008144  f :     0.046953
      f+1     :     0.004543
      f-1     :     0.006379
      f+2     :     0.007192
      f-2     :     0.007465
      f+3     :     0.006819
      f-3     :     0.006411
 64 C s       :     2.759476  s :     2.759476
      pz      :     0.987020  p :     2.995225
      px      :     1.003424
      py      :     1.004782
      dz2     :     0.109511  d :     0.460128
      dxz     :     0.046338
      dyz     :     0.099950
      dx2y2   :     0.108757
      dxy     :     0.095572
      f0      :     0.004937  f :     0.052098
      f+1     :     0.005412
      f-1     :     0.008781
      f+2     :     0.006899
      f-2     :     0.009795
      f+3     :     0.007057
      f-3     :     0.009216
 65 H s       :     0.811867  s :     0.811867
      pz      :     0.031541  p :     0.068655
      px      :     0.017987
      py      :     0.019126
 66 H s       :     0.814657  s :     0.814657
      pz      :     0.016651  p :     0.059723
      px      :     0.018717
      py      :     0.024356
 67 H s       :     0.816645  s :     0.816645
      pz      :     0.025122  p :     0.066028
      px      :     0.018600
      py      :     0.022307
 68 H s       :     0.812721  s :     0.812721
      pz      :     0.024427  p :     0.069492
      px      :     0.027942
      py      :     0.017122
 69 H s       :     0.812226  s :     0.812226
      pz      :     0.033057  p :     0.058234
      px      :     0.012401
      py      :     0.012776
 70 H s       :     0.809847  s :     0.809847
      pz      :     0.015524  p :     0.069455
      px      :     0.021445
      py      :     0.032485
 71 H s       :     0.813459  s :     0.813459
      pz      :     0.017606  p :     0.067948
      px      :     0.034486
      py      :     0.015856
 72 H s       :     0.814053  s :     0.814053
      pz      :     0.021493  p :     0.064871
      px      :     0.014722
      py      :     0.028656
 73 H s       :     0.809012  s :     0.809012
      pz      :     0.013938  p :     0.064568
      px      :     0.034646
      py      :     0.015984
 74 H s       :     0.814635  s :     0.814635
      pz      :     0.030903  p :     0.059468
      px      :     0.013271
      py      :     0.015294
 75 C s       :     2.795367  s :     2.795367
      pz      :     1.002297  p :     2.997997
      px      :     0.991627
      py      :     1.004073
      dz2     :     0.084999  d :     0.402414
      dxz     :     0.068296
      dyz     :     0.102145
      dx2y2   :     0.091141
      dxy     :     0.055833
      f0      :     0.007118  f :     0.041824
      f+1     :     0.007739
      f-1     :     0.004895
      f+2     :     0.006974
      f-2     :     0.005395
      f+3     :     0.004225
      f-3     :     0.005479
 76 C s       :     2.786109  s :     2.786109
      pz      :     0.991614  p :     2.994324
      px      :     1.003377
      py      :     0.999333
      dz2     :     0.089844  d :     0.425394
      dxz     :     0.114802
      dyz     :     0.054627
      dx2y2   :     0.097378
      dxy     :     0.068743
      f0      :     0.006839  f :     0.046277
      f+1     :     0.006641
      f-1     :     0.007463
      f+2     :     0.004889
      f-2     :     0.007702
      f+3     :     0.007700
      f-3     :     0.005044
 77 C s       :     2.758226  s :     2.758226
      pz      :     0.992339  p :     2.999947
      px      :     1.003717
      py      :     1.003892
      dz2     :     0.094685  d :     0.436737
      dxz     :     0.060891
      dyz     :     0.101484
      dx2y2   :     0.080593
      dxy     :     0.099084
      f0      :     0.006120  f :     0.049240
      f+1     :     0.007151
      f-1     :     0.007972
      f+2     :     0.006972
      f-2     :     0.007121
      f+3     :     0.005684
      f-3     :     0.008220
 78 C s       :     2.755083  s :     2.755083
      pz      :     1.005863  p :     3.007427
      px      :     1.001562
      py      :     1.000003
      dz2     :     0.094583  d :     0.444143
      dxz     :     0.110982
      dyz     :     0.079711
      dx2y2   :     0.112196
      dxy     :     0.046672
      f0      :     0.009901  f :     0.050293
      f+1     :     0.006531
      f-1     :     0.006239
      f+2     :     0.007175
      f-2     :     0.009523
      f+3     :     0.004467
      f-3     :     0.006456
 79 C s       :     2.785985  s :     2.785985
      pz      :     0.990338  p :     2.995024
      px      :     1.004244
      py      :     1.000442
      dz2     :     0.094606  d :     0.415030
      dxz     :     0.087768
      dyz     :     0.064435
      dx2y2   :     0.064333
      dxy     :     0.103888
      f0      :     0.004503  f :     0.044993
      f+1     :     0.008999
      f-1     :     0.005529
      f+2     :     0.006621
      f-2     :     0.006873
      f+3     :     0.007336
      f-3     :     0.005132
 80 H s       :     0.816813  s :     0.816813
      pz      :     0.021178  p :     0.064332
      px      :     0.014091
      py      :     0.029062
 81 H s       :     0.817859  s :     0.817859
      pz      :     0.011608  p :     0.058823
      px      :     0.033269
      py      :     0.013946
 82 H s       :     0.815510  s :     0.815510
      pz      :     0.023426  p :     0.055024
      px      :     0.020051
      py      :     0.011546
 83 H s       :     0.814632  s :     0.814632
      pz      :     0.011906  p :     0.058300
      px      :     0.013116
      py      :     0.033278
 84 H s       :     0.808331  s :     0.808331
      pz      :     0.028499  p :     0.062236
      px      :     0.013289
      py      :     0.020448
 85 H s       :     0.808282  s :     0.808282
      pz      :     0.016335  p :     0.070168
      px      :     0.032582
      py      :     0.021252
 86 H s       :     0.811523  s :     0.811523
      pz      :     0.015363  p :     0.067101
      px      :     0.015372
      py      :     0.036366
 87 H s       :     0.810910  s :     0.810910
      pz      :     0.020652  p :     0.066543
      px      :     0.030460
      py      :     0.015431
 88 H s       :     0.814894  s :     0.814894
      pz      :     0.014733  p :     0.066599
      px      :     0.024580
      py      :     0.027286
 89 H s       :     0.817274  s :     0.817274
      pz      :     0.028412  p :     0.055465
      px      :     0.013786
      py      :     0.013267


                      *****************************
                      * 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      6.1670     6.0000    -0.1670     3.9993     3.6786     0.3206
  1 C      6.1881     6.0000    -0.1881     4.0076     3.6880     0.3196
  2 C      6.1676     6.0000    -0.1676     4.0077     3.6805     0.3271
  3 C      6.1729     6.0000    -0.1729     4.0218     3.7064     0.3154
  4 C      6.1726     6.0000    -0.1726     3.9798     3.6541     0.3257
  5 H      0.9144     1.0000     0.0856     0.9901     0.9382     0.0519
  6 H      0.9155     1.0000     0.0845     0.9845     0.9307     0.0538
  7 H      0.9109     1.0000     0.0891     0.9847     0.9306     0.0541
  8 H      0.9078     1.0000     0.0922     0.9838     0.9324     0.0514
  9 H      0.9092     1.0000     0.0908     0.9806     0.9245     0.0561
 10 H      0.9125     1.0000     0.0875     0.9852     0.9318     0.0533
 11 H      0.9198     1.0000     0.0802     0.9917     0.9425     0.0491
 12 H      0.9053     1.0000     0.0947     0.9835     0.9336     0.0498
 13 H      0.9096     1.0000     0.0904     0.9831     0.9309     0.0523
 14 H      0.9253     1.0000     0.0747     0.9885     0.9347     0.0537
 15 C      6.1440     6.0000    -0.1440     4.0259     3.7059     0.3200
 16 C      6.1360     6.0000    -0.1360     4.0148     3.7085     0.3063
 17 C      6.1510     6.0000    -0.1510     4.0052     3.6893     0.3159
 18 C      6.2019     6.0000    -0.2019     3.9944     3.6777     0.3167
 19 C      6.1902     6.0000    -0.1902     4.0184     3.7004     0.3180
 20 H      0.9207     1.0000     0.0793     0.9828     0.9310     0.0518
 21 H      0.9211     1.0000     0.0789     0.9877     0.9353     0.0523
 22 H      0.9173     1.0000     0.0827     0.9767     0.9252     0.0514
 23 H      0.9267     1.0000     0.0733     0.9887     0.9387     0.0500
 24 H      0.9236     1.0000     0.0764     0.9841     0.9321     0.0521
 25 H      0.9143     1.0000     0.0857     0.9854     0.9331     0.0522
 26 H      0.9097     1.0000     0.0903     0.9779     0.9248     0.0530
 27 H      0.9154     1.0000     0.0846     0.9853     0.9334     0.0519
 28 H      0.9070     1.0000     0.0930     0.9826     0.9311     0.0516
 29 H      0.9148     1.0000     0.0852     0.9840     0.9319     0.0521
 30 C      6.1566     6.0000    -0.1566     4.0187     3.6975     0.3212
 31 C      6.2040     6.0000    -0.2040     4.0038     3.6839     0.3199
 32 C      6.1520     6.0000    -0.1520     3.9768     3.6605     0.3163
 33 C      6.1480     6.0000    -0.1480     3.9883     3.6738     0.3146
 34 C      6.1698     6.0000    -0.1698     4.0086     3.6895     0.3191
 35 H      0.9117     1.0000     0.0883     0.9852     0.9343     0.0509
 36 H      0.9113     1.0000     0.0887     0.9884     0.9372     0.0513
 37 H      0.9192     1.0000     0.0808     0.9868     0.9349     0.0519
 38 H      0.9204     1.0000     0.0796     0.9833     0.9299     0.0534
 39 H      0.9036     1.0000     0.0964     0.9817     0.9300     0.0517
 40 H      0.9424     1.0000     0.0576     1.0082     0.9562     0.0520
 41 H      0.9239     1.0000     0.0761     0.9876     0.9333     0.0543
 42 H      0.9096     1.0000     0.0904     0.9835     0.9350     0.0485
 43 H      0.9050     1.0000     0.0950     0.9836     0.9328     0.0509
 44 H      0.9237     1.0000     0.0763     0.9890     0.9375     0.0515
 45 C      6.1280     6.0000    -0.1280     3.9877     3.6719     0.3158
 46 C      6.1879     6.0000    -0.1879     3.9955     3.6653     0.3302
 47 C      6.1898     6.0000    -0.1898     4.0092     3.6879     0.3213
 48 C      6.1655     6.0000    -0.1655     3.9766     3.6570     0.3196
 49 C      6.2105     6.0000    -0.2105     4.0121     3.6861     0.3260
 50 H      0.9249     1.0000     0.0751     1.0011     0.9507     0.0504
 51 H      0.8989     1.0000     0.1011     0.9854     0.9372     0.0482
 52 H      0.9134     1.0000     0.0866     0.9840     0.9304     0.0536
 53 H      0.9078     1.0000     0.0922     0.9819     0.9279     0.0540
 54 H      0.9059     1.0000     0.0941     0.9851     0.9335     0.0516
 55 H      0.9244     1.0000     0.0756     0.9849     0.9312     0.0536
 56 H      0.9063     1.0000     0.0937     0.9806     0.9277     0.0529
 57 H      0.9195     1.0000     0.0805     0.9837     0.9309     0.0528
 58 H      0.9098     1.0000     0.0902     0.9867     0.9346     0.0521
 59 H      0.9071     1.0000     0.0929     0.9805     0.9271     0.0534
 60 C      6.1724     6.0000    -0.1724     3.9939     3.6724     0.3216
 61 C      6.1834     6.0000    -0.1834     4.0245     3.7021     0.3224
 62 C      6.1491     6.0000    -0.1491     3.9968     3.6763     0.3205
 63 C      6.2008     6.0000    -0.2008     4.0257     3.7039     0.3218
 64 C      6.1308     6.0000    -0.1308     3.9581     3.6406     0.3176
 65 H      0.9125     1.0000     0.0875     0.9867     0.9362     0.0505
 66 H      0.9195     1.0000     0.0805     0.9816     0.9265     0.0550
 67 H      0.8977     1.0000     0.1023     0.9874     0.9372     0.0501
 68 H      0.9140     1.0000     0.0860     0.9863     0.9354     0.0510
 69 H      0.9113     1.0000     0.0887     0.9827     0.9276     0.0551
 70 H      0.9135     1.0000     0.0865     0.9861     0.9360     0.0501
 71 H      0.9094     1.0000     0.0906     0.9824     0.9311     0.0513
 72 H      0.9080     1.0000     0.0920     0.9797     0.9289     0.0509
 73 H      0.9532     1.0000     0.0468     1.0135     0.9597     0.0538
 74 H      0.9277     1.0000     0.0723     0.9844     0.9301     0.0543
 75 C      6.1712     6.0000    -0.1712     3.9908     3.6624     0.3284
 76 C      6.2005     6.0000    -0.2005     4.0282     3.7030     0.3252
 77 C      6.1141     6.0000    -0.1141     3.9999     3.6893     0.3106
 78 C      6.1415     6.0000    -0.1415     3.9681     3.6537     0.3144
 79 C      6.2250     6.0000    -0.2250     4.0251     3.6961     0.3290
 80 H      0.9086     1.0000     0.0914     0.9840     0.9311     0.0529
 81 H      0.9094     1.0000     0.0906     0.9825     0.9278     0.0547
 82 H      0.9113     1.0000     0.0887     0.9815     0.9259     0.0556
 83 H      0.9063     1.0000     0.0937     0.9822     0.9282     0.0540
 84 H      0.9148     1.0000     0.0852     0.9854     0.9334     0.0520
 85 H      0.9105     1.0000     0.0895     0.9851     0.9354     0.0497
 86 H      0.9251     1.0000     0.0749     0.9841     0.9320     0.0520
 87 H      0.9445     1.0000     0.0555     0.9935     0.9396     0.0539
 88 H      0.9068     1.0000     0.0932     0.9842     0.9327     0.0515
 89 H      0.9138     1.0000     0.0862     0.9816     0.9258     0.0558

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9184 B(  0-C ,  4-C ) :   0.8960 B(  0-C ,  5-H ) :   0.9530 
B(  0-C ,  6-H ) :   0.9441 B(  1-C ,  2-C ) :   0.9114 B(  1-C ,  7-H ) :   0.9410 
B(  1-C ,  8-H ) :   0.9483 B(  2-C ,  3-C ) :   0.9110 B(  2-C ,  9-H ) :   0.9466 
B(  2-C , 10-H ) :   0.9501 B(  3-C ,  4-C ) :   0.9094 B(  3-C , 11-H ) :   0.9590 
B(  3-C , 12-H ) :   0.9457 B(  4-C , 13-H ) :   0.9492 B(  4-C , 14-H ) :   0.9538 
B( 15-C , 16-C ) :   0.9145 B( 15-C , 19-C ) :   0.9191 B( 15-C , 20-H ) :   0.9538 
B( 15-C , 21-H ) :   0.9419 B( 16-C , 17-C ) :   0.9196 B( 16-C , 22-H ) :   0.9587 
B( 16-C , 23-H ) :   0.9630 B( 17-C , 18-C ) :   0.9012 B( 17-C , 24-H ) :   0.9568 
B( 17-C , 25-H ) :   0.9512 B( 18-C , 19-C ) :   0.9117 B( 18-C , 26-H ) :   0.9496 
B( 18-C , 27-H ) :   0.9573 B( 19-C , 28-H ) :   0.9538 B( 19-C , 29-H ) :   0.9529 
B( 30-C , 31-C ) :   0.9072 B( 30-C , 34-C ) :   0.9113 B( 30-C , 35-H ) :   0.9555 
B( 30-C , 36-H ) :   0.9505 B( 31-C , 32-C ) :   0.8999 B( 31-C , 37-H ) :   0.9509 
B( 31-C , 38-H ) :   0.9591 B( 32-C , 33-C ) :   0.8902 B( 32-C , 39-H ) :   0.9413 
B( 32-C , 40-H ) :   0.9687 B( 33-C , 34-C ) :   0.9066 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9596 B( 34-C , 43-H ) :   0.9480 B( 34-C , 44-H ) :   0.9612 
B( 45-C , 46-C ) :   0.9034 B( 45-C , 49-C ) :   0.9037 B( 45-C , 50-H ) :   0.9554 
B( 45-C , 51-H ) :   0.9497 B( 46-C , 47-C ) :   0.9067 B( 46-C , 52-H ) :   0.9447 
B( 46-C , 53-H ) :   0.9444 B( 47-C , 48-C ) :   0.9058 B( 47-C , 54-H ) :   0.9491 
B( 47-C , 55-H ) :   0.9554 B( 48-C , 49-C ) :   0.8971 B( 48-C , 56-H ) :   0.9460 
B( 48-C , 57-H ) :   0.9558 B( 49-C , 58-H ) :   0.9531 B( 49-C , 59-H ) :   0.9490 
B( 60-C , 61-C ) :   0.9022 B( 60-C , 64-C ) :   0.9019 B( 60-C , 65-H ) :   0.9548 
B( 60-C , 66-H ) :   0.9494 B( 61-C , 62-C ) :   0.9159 B( 61-C , 67-H ) :   0.9465 
B( 61-C , 68-H ) :   0.9556 B( 62-C , 63-C ) :   0.9070 B( 62-C , 69-H ) :   0.9387 
B( 62-C , 70-H ) :   0.9538 B( 63-C , 64-C ) :   0.8948 B( 63-C , 71-H ) :   0.9556 
B( 63-C , 72-H ) :   0.9552 B( 64-C , 73-H ) :   0.9571 B( 64-C , 74-H ) :   0.9538 
B( 75-C , 76-C ) :   0.9054 B( 75-C , 79-C ) :   0.9058 B( 75-C , 80-H ) :   0.9513 
B( 75-C , 81-H ) :   0.9480 B( 76-C , 77-C ) :   0.9267 B( 76-C , 82-H ) :   0.9459 
B( 76-C , 83-H ) :   0.9468 B( 77-C , 78-C ) :   0.8871 B( 77-C , 84-H ) :   0.9507 
B( 77-C , 85-H ) :   0.9575 B( 78-C , 79-C ) :   0.9105 B( 78-C , 86-H ) :   0.9492 
B( 78-C , 87-H ) :   0.9530 B( 79-C , 88-H ) :   0.9513 B( 79-C , 89-H ) :   0.9460 



                *******************************************
                * 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 :   -0.214478
   1 C :   -0.239432
   2 C :   -0.210191
   3 C :   -0.223280
   4 C :   -0.218932
   5 H :    0.109849
   6 H :    0.107029
   7 H :    0.113527
   8 H :    0.117667
   9 H :    0.112119
  10 H :    0.110783
  11 H :    0.106325
  12 H :    0.116679
  13 H :    0.114091
  14 H :    0.100131
  15 C :   -0.206190
  16 C :   -0.197540
  17 C :   -0.205460
  18 C :   -0.254892
  19 C :   -0.233183
  20 H :    0.108205
  21 H :    0.103105
  22 H :    0.110006
  23 H :    0.102671
  24 H :    0.104430
  25 H :    0.110625
  26 H :    0.117641
  27 H :    0.113099
  28 H :    0.118557
  29 H :    0.112212
  30 C :   -0.207151
  31 C :   -0.253039
  32 C :   -0.206341
  33 C :   -0.206999
  34 C :   -0.219508
  35 H :    0.112343
  36 H :    0.112802
  37 H :    0.107016
  38 H :    0.107732
  39 H :    0.120437
  40 H :    0.088940
  41 H :    0.103764
  42 H :    0.116080
  43 H :    0.118097
  44 H :    0.103934
  45 C :   -0.191313
  46 C :   -0.229097
  47 C :   -0.236386
  48 C :   -0.219623
  49 C :   -0.248060
  50 H :    0.104527
  51 H :    0.121466
  52 H :    0.108776
  53 H :    0.115322
  54 H :    0.118357
  55 H :    0.102632
  56 H :    0.117168
  57 H :    0.107727
  58 H :    0.114257
  59 H :    0.115394
  60 C :   -0.216750
  61 C :   -0.231287
  62 C :   -0.200959
  63 C :   -0.243146
  64 C :   -0.198288
  65 H :    0.111999
  66 H :    0.104104
  67 H :    0.123834
  68 H :    0.110658
  69 H :    0.111092
  70 H :    0.109796
  71 H :    0.114438
  72 H :    0.115334
  73 H :    0.090361
  74 H :    0.098355
  75 C :   -0.224565
  76 C :   -0.243246
  77 C :   -0.173886
  78 C :   -0.200469
  79 C :   -0.263165
  80 H :    0.116677
  81 H :    0.115295
  82 H :    0.113004
  83 H :    0.117479
  84 H :    0.110356
  85 H :    0.114449
  86 H :    0.099498
  87 H :    0.086949
  88 H :    0.117381
  89 H :    0.110272
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.270076
   1 C :   -0.291952
   2 C :   -0.260548
   3 C :   -0.253155
   4 C :   -0.262788
   5 H :    0.129033
   6 H :    0.137088
   7 H :    0.143029
   8 H :    0.139852
   9 H :    0.143442
  10 H :    0.134818
  11 H :    0.119790
  12 H :    0.125940
  13 H :    0.130915
  14 H :    0.134750
  15 C :   -0.264336
  16 C :   -0.283888
  17 C :   -0.269473
  18 C :   -0.284806
  19 C :   -0.261574
  20 H :    0.133629
  21 H :    0.140307
  22 H :    0.143390
  23 H :    0.121247
  24 H :    0.136224
  25 H :    0.132219
  26 H :    0.137059
  27 H :    0.136383
  28 H :    0.134087
  29 H :    0.134970
  30 C :   -0.241774
  31 C :   -0.276711
  32 C :   -0.258573
  33 C :   -0.266632
  34 C :   -0.252415
  35 H :    0.128479
  36 H :    0.127850
  37 H :    0.126769
  38 H :    0.135762
  39 H :    0.132974
  40 H :    0.127065
  41 H :    0.140682
  42 H :    0.120453
  43 H :    0.127730
  44 H :    0.129727
  45 C :   -0.245777
  46 C :   -0.257831
  47 C :   -0.274869
  48 C :   -0.279478
  49 C :   -0.252516
  50 H :    0.121606
  51 H :    0.123052
  52 H :    0.135024
  53 H :    0.134981
  54 H :    0.131536
  55 H :    0.132323
  56 H :    0.133627
  57 H :    0.133473
  58 H :    0.130702
  59 H :    0.134767
  60 C :   -0.267824
  61 C :   -0.238675
  62 C :   -0.263567
  63 C :   -0.259012
  64 C :   -0.287249
  65 H :    0.128799
  66 H :    0.136401
  67 H :    0.126514
  68 H :    0.126913
  69 H :    0.139859
  70 H :    0.129865
  71 H :    0.127805
  72 H :    0.130614
  73 H :    0.135984
  74 H :    0.136951
  75 C :   -0.257885
  76 C :   -0.272767
  77 C :   -0.263952
  78 C :   -0.276170
  79 C :   -0.260986
  80 H :    0.128811
  81 H :    0.134272
  82 H :    0.141095
  83 H :    0.137889
  84 H :    0.139792
  85 H :    0.130209
  86 H :    0.130639
  87 H :    0.131830
  88 H :    0.127543
  89 H :    0.138716

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782476  s :     2.782476
      pz      :     0.998164  p :     3.019708
      px      :     1.007061
      py      :     1.014483
      dz2     :     0.053593  d :     0.420762
      dxz     :     0.104805
      dyz     :     0.109394
      dx2y2   :     0.076313
      dxy     :     0.076657
      f0      :     0.007289  f :     0.047129
      f+1     :     0.010605
      f-1     :     0.003595
      f+2     :     0.007491
      f-2     :     0.006920
      f+3     :     0.007032
      f-3     :     0.004198
  1 C s       :     2.768561  s :     2.768561
      pz      :     1.010806  p :     3.028858
      px      :     1.000108
      py      :     1.017944
      dz2     :     0.094588  d :     0.445128
      dxz     :     0.118412
      dyz     :     0.066485
      dx2y2   :     0.116180
      dxy     :     0.049463
      f0      :     0.007427  f :     0.049405
      f+1     :     0.007905
      f-1     :     0.007489
      f+2     :     0.007073
      f-2     :     0.007684
      f+3     :     0.005277
      f-3     :     0.006549
  2 C s       :     2.793141  s :     2.793141
      pz      :     1.004448  p :     3.008497
      px      :     0.987323
      py      :     1.016727
      dz2     :     0.092106  d :     0.414134
      dxz     :     0.090636
      dyz     :     0.078742
      dx2y2   :     0.056249
      dxy     :     0.096401
      f0      :     0.006660  f :     0.044776
      f+1     :     0.009296
      f-1     :     0.005792
      f+2     :     0.006908
      f-2     :     0.005189
      f+3     :     0.006629
      f-3     :     0.004303
  3 C s       :     2.773585  s :     2.773585
      pz      :     1.004615  p :     3.037472
      px      :     0.997349
      py      :     1.035508
      dz2     :     0.098078  d :     0.396939
      dxz     :     0.092870
      dyz     :     0.051672
      dx2y2   :     0.091216
      dxy     :     0.063102
      f0      :     0.006724  f :     0.045159
      f+1     :     0.007810
      f-1     :     0.005928
      f+2     :     0.005091
      f-2     :     0.007842
      f+3     :     0.004477
      f-3     :     0.007287
  4 C s       :     2.786704  s :     2.786704
      pz      :     0.997741  p :     3.013185
      px      :     0.997756
      py      :     1.017689
      dz2     :     0.109703  d :     0.418059
      dxz     :     0.093305
      dyz     :     0.070285
      dx2y2   :     0.035055
      dxy     :     0.109712
      f0      :     0.008061  f :     0.044840
      f+1     :     0.007121
      f-1     :     0.006917
      f+2     :     0.008315
      f-2     :     0.005798
      f+3     :     0.006079
      f-3     :     0.002551
  5 H s       :     0.805300  s :     0.805300
      pz      :     0.019697  p :     0.065667
      px      :     0.021209
      py      :     0.024761
  6 H s       :     0.802393  s :     0.802393
      pz      :     0.019630  p :     0.060519
      px      :     0.012540
      py      :     0.028349
  7 H s       :     0.797476  s :     0.797476
      pz      :     0.019619  p :     0.059494
      px      :     0.026848
      py      :     0.013027
  8 H s       :     0.793777  s :     0.793777
      pz      :     0.014197  p :     0.066372
      px      :     0.015602
      py      :     0.036573
  9 H s       :     0.802651  s :     0.802651
      pz      :     0.010860  p :     0.053907
      px      :     0.020986
      py      :     0.022061
 10 H s       :     0.802131  s :     0.802131
      pz      :     0.026532  p :     0.063051
      px      :     0.016141
      py      :     0.020378
 11 H s       :     0.805552  s :     0.805552
      pz      :     0.017507  p :     0.074658
      px      :     0.018033
      py      :     0.039118
 12 H s       :     0.805754  s :     0.805754
      pz      :     0.032557  p :     0.068306
      px      :     0.017083
      py      :     0.018666
 13 H s       :     0.804419  s :     0.804419
      pz      :     0.014376  p :     0.064667
      px      :     0.022040
      py      :     0.028250
 14 H s       :     0.801710  s :     0.801710
      pz      :     0.014742  p :     0.063540
      px      :     0.021402
      py      :     0.027396
 15 C s       :     2.759797  s :     2.759797
      pz      :     1.012966  p :     3.018942
      px      :     0.992542
      py      :     1.013434
      dz2     :     0.096680  d :     0.432894
      dxz     :     0.075374
      dyz     :     0.082733
      dx2y2   :     0.073587
      dxy     :     0.104519
      f0      :     0.005210  f :     0.052703
      f+1     :     0.007804
      f-1     :     0.009043
      f+2     :     0.010270
      f-2     :     0.006493
      f+3     :     0.008346
      f-3     :     0.005537
 16 C s       :     2.735058  s :     2.735058
      pz      :     1.006398  p :     3.021578
      px      :     0.996517
      py      :     1.018663
      dz2     :     0.105365  d :     0.471301
      dxz     :     0.110312
      dyz     :     0.096555
      dx2y2   :     0.083474
      dxy     :     0.075594
      f0      :     0.013156  f :     0.055952
      f+1     :     0.007185
      f-1     :     0.006146
      f+2     :     0.008606
      f-2     :     0.009577
      f+3     :     0.005220
      f-3     :     0.006062
 17 C s       :     2.752156  s :     2.752156
      pz      :     0.995631  p :     3.008447
      px      :     1.005388
      py      :     1.007428
      dz2     :     0.095175  d :     0.455003
      dxz     :     0.109690
      dyz     :     0.066732
      dx2y2   :     0.099784
      dxy     :     0.083621
      f0      :     0.007167  f :     0.053867
      f+1     :     0.009096
      f-1     :     0.006180
      f+2     :     0.005057
      f-2     :     0.010965
      f+3     :     0.009820
      f-3     :     0.005580
 18 C s       :     2.754999  s :     2.754999
      pz      :     1.004203  p :     3.027089
      px      :     1.011440
      py      :     1.011446
      dz2     :     0.093043  d :     0.449776
      dxz     :     0.075040
      dyz     :     0.105485
      dx2y2   :     0.075912
      dxy     :     0.100297
      f0      :     0.007841  f :     0.052941
      f+1     :     0.009951
      f-1     :     0.006218
      f+2     :     0.007415
      f-2     :     0.006658
      f+3     :     0.006628
      f-3     :     0.008230
 19 C s       :     2.762884  s :     2.762884
      pz      :     1.009876  p :     3.019330
      px      :     0.995330
      py      :     1.014124
      dz2     :     0.092722  d :     0.430026
      dxz     :     0.120126
      dyz     :     0.060474
      dx2y2   :     0.102122
      dxy     :     0.054582
      f0      :     0.007629  f :     0.049334
      f+1     :     0.007754
      f-1     :     0.007735
      f+2     :     0.006065
      f-2     :     0.008042
      f+3     :     0.004886
      f-3     :     0.007223
 20 H s       :     0.799691  s :     0.799691
      pz      :     0.029797  p :     0.066680
      px      :     0.016049
      py      :     0.020834
 21 H s       :     0.798277  s :     0.798277
      pz      :     0.013062  p :     0.061416
      px      :     0.023635
      py      :     0.024719
 22 H s       :     0.789007  s :     0.789007
      pz      :     0.020618  p :     0.067603
      px      :     0.028832
      py      :     0.018153
 23 H s       :     0.803907  s :     0.803907
      pz      :     0.020712  p :     0.074846
      px      :     0.020414
      py      :     0.033720
 24 H s       :     0.798401  s :     0.798401
      pz      :     0.028391  p :     0.065376
      px      :     0.019588
      py      :     0.017396
 25 H s       :     0.803541  s :     0.803541
      pz      :     0.015375  p :     0.064240
      px      :     0.016218
      py      :     0.032647
 26 H s       :     0.800576  s :     0.800576
      pz      :     0.024404  p :     0.062366
      px      :     0.014375
      py      :     0.023587
 27 H s       :     0.796877  s :     0.796877
      pz      :     0.014726  p :     0.066740
      px      :     0.028984
      py      :     0.023030
 28 H s       :     0.799316  s :     0.799316
      pz      :     0.014471  p :     0.066597
      px      :     0.015533
      py      :     0.036592
 29 H s       :     0.798670  s :     0.798670
      pz      :     0.023451  p :     0.066360
      px      :     0.026811
      py      :     0.016098
 30 C s       :     2.788862  s :     2.788862
      pz      :     1.017088  p :     3.023389
      px      :     0.975796
      py      :     1.030505
      dz2     :     0.093708  d :     0.386895
      dxz     :     0.094114
      dyz     :     0.051246
      dx2y2   :     0.090899
      dxy     :     0.056928
      f0      :     0.006038  f :     0.042629
      f+1     :     0.007318
      f-1     :     0.006934
      f+2     :     0.005068
      f-2     :     0.006357
      f+3     :     0.003869
      f-3     :     0.007046
 31 C s       :     2.772578  s :     2.772578
      pz      :     1.007933  p :     3.026781
      px      :     0.997544
      py      :     1.021304
      dz2     :     0.089407  d :     0.428530
      dxz     :     0.090262
      dyz     :     0.094035
      dx2y2   :     0.061971
      dxy     :     0.092855
      f0      :     0.007941  f :     0.048822
      f+1     :     0.010009
      f-1     :     0.005101
      f+2     :     0.008698
      f-2     :     0.005712
      f+3     :     0.005001
      f-3     :     0.006359
 32 C s       :     2.768299  s :     2.768299
      pz      :     1.015430  p :     3.029615
      px      :     0.993870
      py      :     1.020316
      dz2     :     0.092181  d :     0.413769
      dxz     :     0.082774
      dyz     :     0.056397
      dx2y2   :     0.100043
      dxy     :     0.082374
      f0      :     0.004159  f :     0.046890
      f+1     :     0.007696
      f-1     :     0.007111
      f+2     :     0.005777
      f-2     :     0.007787
      f+3     :     0.007232
      f-3     :     0.007129
 33 C s       :     2.766190  s :     2.766190
      pz      :     1.012274  p :     3.025358
      px      :     0.993013
      py      :     1.020072
      dz2     :     0.086112  d :     0.426114
      dxz     :     0.114549
      dyz     :     0.074780
      dx2y2   :     0.068985
      dxy     :     0.081688
      f0      :     0.009880  f :     0.048970
      f+1     :     0.008299
      f-1     :     0.004468
      f+2     :     0.007387
      f-2     :     0.007952
      f+3     :     0.005898
      f-3     :     0.005087
 34 C s       :     2.779161  s :     2.779161
      pz      :     1.016146  p :     3.027992
      px      :     0.973054
      py      :     1.038792
      dz2     :     0.104876  d :     0.400320
      dxz     :     0.077824
      dyz     :     0.064164
      dx2y2   :     0.063151
      dxy     :     0.090305
      f0      :     0.006530  f :     0.044942
      f+1     :     0.007773
      f-1     :     0.006734
      f+2     :     0.006846
      f-2     :     0.005670
      f+3     :     0.007403
      f-3     :     0.003986
 35 H s       :     0.803587  s :     0.803587
      pz      :     0.015288  p :     0.067933
      px      :     0.015280
      py      :     0.037366
 36 H s       :     0.805710  s :     0.805710
      pz      :     0.029609  p :     0.066439
      px      :     0.019712
      py      :     0.017118
 37 H s       :     0.805794  s :     0.805794
      pz      :     0.016123  p :     0.067437
      px      :     0.029298
      py      :     0.022016
 38 H s       :     0.801703  s :     0.801703
      pz      :     0.022931  p :     0.062535
      px      :     0.015435
      py      :     0.024168
 39 H s       :     0.801014  s :     0.801014
      pz      :     0.015606  p :     0.066012
      px      :     0.015449
      py      :     0.034957
 40 H s       :     0.798250  s :     0.798250
      pz      :     0.034255  p :     0.074685
      px      :     0.017790
      py      :     0.022640
 41 H s       :     0.799071  s :     0.799071
      pz      :     0.015366  p :     0.060247
      px      :     0.015529
      py      :     0.029352
 42 H s       :     0.805951  s :     0.805951
      pz      :     0.023928  p :     0.073595
      px      :     0.028241
      py      :     0.021427
 43 H s       :     0.806180  s :     0.806180
      pz      :     0.031278  p :     0.066090
      px      :     0.015961
      py      :     0.018851
 44 H s       :     0.797786  s :     0.797786
      pz      :     0.017879  p :     0.072487
      px      :     0.023801
      py      :     0.030807
 45 C s       :     2.781710  s :     2.781710
      pz      :     0.989685  p :     3.039440
      px      :     1.030046
      py      :     1.019710
      dz2     :     0.103640  d :     0.382180
      dxz     :     0.064486
      dyz     :     0.083710
      dx2y2   :     0.069858
      dxy     :     0.060487
      f0      :     0.006079  f :     0.042446
      f+1     :     0.007853
      f-1     :     0.007454
      f+2     :     0.005899
      f-2     :     0.007700
      f+3     :     0.005528
      f-3     :     0.001935
 46 C s       :     2.804039  s :     2.804039
      pz      :     1.000572  p :     3.015482
      px      :     1.010571
      py      :     1.004340
      dz2     :     0.060672  d :     0.395694
      dxz     :     0.086984
      dyz     :     0.100758
      dx2y2   :     0.060629
      dxy     :     0.086650
      f0      :     0.007663  f :     0.042617
      f+1     :     0.005540
      f-1     :     0.006153
      f+2     :     0.005551
      f-2     :     0.006507
      f+3     :     0.005255
      f-3     :     0.005949
 47 C s       :     2.780062  s :     2.780062
      pz      :     1.006043  p :     3.029813
      px      :     1.007703
      py      :     1.016067
      dz2     :     0.097317  d :     0.419578
      dxz     :     0.079338
      dyz     :     0.109241
      dx2y2   :     0.075752
      dxy     :     0.057929
      f0      :     0.007546  f :     0.045417
      f+1     :     0.010763
      f-1     :     0.007012
      f+2     :     0.006197
      f-2     :     0.004674
      f+3     :     0.003652
      f-3     :     0.005573
 48 C s       :     2.777088  s :     2.777088
      pz      :     1.004000  p :     3.028920
      px      :     1.019261
      py      :     1.005659
      dz2     :     0.092222  d :     0.426067
      dxz     :     0.104214
      dyz     :     0.081159
      dx2y2   :     0.092049
      dxy     :     0.056423
      f0      :     0.008076  f :     0.047402
      f+1     :     0.006430
      f-1     :     0.010116
      f+2     :     0.007465
      f-2     :     0.005156
      f+3     :     0.005693
      f-3     :     0.004467
 49 C s       :     2.794065  s :     2.794065
      pz      :     0.989665  p :     3.022125
      px      :     1.026381
      py      :     1.006079
      dz2     :     0.069530  d :     0.393727
      dxz     :     0.079412
      dyz     :     0.100650
      dx2y2   :     0.064260
      dxy     :     0.079875
      f0      :     0.007260  f :     0.042600
      f+1     :     0.005213
      f-1     :     0.006615
      f+2     :     0.004233
      f-2     :     0.007045
      f+3     :     0.004398
      f-3     :     0.007835
 50 H s       :     0.804188  s :     0.804188
      pz      :     0.017425  p :     0.074206
      px      :     0.023348
      py      :     0.033433
 51 H s       :     0.805931  s :     0.805931
      pz      :     0.016064  p :     0.071017
      px      :     0.038404
      py      :     0.016549
 52 H s       :     0.804419  s :     0.804419
      pz      :     0.016628  p :     0.060557
      px      :     0.025170
      py      :     0.018759
 53 H s       :     0.805411  s :     0.805411
      pz      :     0.021574  p :     0.059609
      px      :     0.016289
      py      :     0.021745
 54 H s       :     0.802730  s :     0.802730
      pz      :     0.022095  p :     0.065735
      px      :     0.014940
      py      :     0.028699
 55 H s       :     0.802387  s :     0.802387
      pz      :     0.014320  p :     0.065291
      px      :     0.032992
      py      :     0.017978
 56 H s       :     0.804418  s :     0.804418
      pz      :     0.013948  p :     0.061955
      px      :     0.015519
      py      :     0.032488
 57 H s       :     0.801191  s :     0.801191
      pz      :     0.020368  p :     0.065336
      px      :     0.029975
      py      :     0.014993
 58 H s       :     0.802381  s :     0.802381
      pz      :     0.018467  p :     0.066918
      px      :     0.028382
      py      :     0.020069
 59 H s       :     0.804228  s :     0.804228
      pz      :     0.025126  p :     0.061006
      px      :     0.017130
      py      :     0.018749
 60 C s       :     2.774666  s :     2.774666
      pz      :     1.005478  p :     3.021251
      px      :     1.008465
      py      :     1.007308
      dz2     :     0.060740  d :     0.424672
      dxz     :     0.086992
      dyz     :     0.096966
      dx2y2   :     0.078671
      dxy     :     0.101302
      f0      :     0.004638  f :     0.047236
      f+1     :     0.007383
      f-1     :     0.006920
      f+2     :     0.004401
      f-2     :     0.007523
      f+3     :     0.009578
      f-3     :     0.006792
 61 C s       :     2.787533  s :     2.787533
      pz      :     1.017017  p :     3.026355
      px      :     1.002927
      py      :     1.006411
      dz2     :     0.045060  d :     0.383206
      dxz     :     0.098606
      dyz     :     0.081663
      dx2y2   :     0.071167
      dxy     :     0.086710
      f0      :     0.004375  f :     0.041581
      f+1     :     0.005597
      f-1     :     0.006105
      f+2     :     0.005200
      f-2     :     0.006116
      f+3     :     0.006264
      f-3     :     0.007926
 62 C s       :     2.778622  s :     2.778622
      pz      :     1.005408  p :     3.029882
      px      :     1.017948
      py      :     1.006525
      dz2     :     0.109136  d :     0.409543
      dxz     :     0.070608
      dyz     :     0.054132
      dx2y2   :     0.078363
      dxy     :     0.097303
      f0      :     0.004926  f :     0.045521
      f+1     :     0.006759
      f-1     :     0.005937
      f+2     :     0.007055
      f-2     :     0.007585
      f+3     :     0.007840
      f-3     :     0.005418
 63 C s       :     2.772653  s :     2.772653
      pz      :     1.011543  p :     3.022567
      px      :     1.008193
      py      :     1.002832
      dz2     :     0.072190  d :     0.417118
      dxz     :     0.079728
      dyz     :     0.100829
      dx2y2   :     0.101734
      dxy     :     0.062638
      f0      :     0.008080  f :     0.046674
      f+1     :     0.004565
      f-1     :     0.006425
      f+2     :     0.006909
      f-2     :     0.007504
      f+3     :     0.006813
      f-3     :     0.006379
 64 C s       :     2.765138  s :     2.765138
      pz      :     0.999030  p :     3.020173
      px      :     1.012440
      py      :     1.008704
      dz2     :     0.106433  d :     0.450119
      dxz     :     0.045879
      dyz     :     0.097139
      dx2y2   :     0.107464
      dxy     :     0.093204
      f0      :     0.004811  f :     0.051818
      f+1     :     0.005366
      f-1     :     0.008785
      f+2     :     0.006831
      f-2     :     0.009834
      f+3     :     0.007099
      f-3     :     0.009092
 65 H s       :     0.801157  s :     0.801157
      pz      :     0.031630  p :     0.070044
      px      :     0.018653
      py      :     0.019762
 66 H s       :     0.802601  s :     0.802601
      pz      :     0.017190  p :     0.060998
      px      :     0.019117
      py      :     0.024692
 67 H s       :     0.806344  s :     0.806344
      pz      :     0.025447  p :     0.067142
      px      :     0.019042
      py      :     0.022652
 68 H s       :     0.802355  s :     0.802355
      pz      :     0.024803  p :     0.070731
      px      :     0.028213
      py      :     0.017716
 69 H s       :     0.800871  s :     0.800871
      pz      :     0.032974  p :     0.059270
      px      :     0.013029
      py      :     0.013267
 70 H s       :     0.799376  s :     0.799376
      pz      :     0.016195  p :     0.070759
      px      :     0.021978
      py      :     0.032585
 71 H s       :     0.802907  s :     0.802907
      pz      :     0.018255  p :     0.069289
      px      :     0.034543
      py      :     0.016491
 72 H s       :     0.803202  s :     0.803202
      pz      :     0.021877  p :     0.066184
      px      :     0.015368
      py      :     0.028939
 73 H s       :     0.798143  s :     0.798143
      pz      :     0.014592  p :     0.065873
      px      :     0.034626
      py      :     0.016655
 74 H s       :     0.802182  s :     0.802182
      pz      :     0.031133  p :     0.060867
      px      :     0.013892
      py      :     0.015843
 75 C s       :     2.801555  s :     2.801555
      pz      :     1.007322  p :     3.022380
      px      :     1.002296
      py      :     1.012762
      dz2     :     0.083846  d :     0.392394
      dxz     :     0.067203
      dyz     :     0.098834
      dx2y2   :     0.088419
      dxy     :     0.054092
      f0      :     0.007103  f :     0.041555
      f+1     :     0.007656
      f-1     :     0.004946
      f+2     :     0.006877
      f-2     :     0.005373
      f+3     :     0.004189
      f-3     :     0.005412
 76 C s       :     2.791838  s :     2.791838
      pz      :     0.999663  p :     3.019820
      px      :     1.009638
      py      :     1.010520
      dz2     :     0.087331  d :     0.415041
      dxz     :     0.111134
      dyz     :     0.054851
      dx2y2   :     0.095498
      dxy     :     0.066227
      f0      :     0.006968  f :     0.046067
      f+1     :     0.006430
      f-1     :     0.007415
      f+2     :     0.004850
      f-2     :     0.007750
      f+3     :     0.007692
      f-3     :     0.004962
 77 C s       :     2.763773  s :     2.763773
      pz      :     1.001168  p :     3.024090
      px      :     1.011487
      py      :     1.011435
      dz2     :     0.092187  d :     0.427103
      dxz     :     0.062157
      dyz     :     0.097051
      dx2y2   :     0.080791
      dxy     :     0.094917
      f0      :     0.006249  f :     0.048985
      f+1     :     0.007091
      f-1     :     0.007703
      f+2     :     0.006899
      f-2     :     0.007245
      f+3     :     0.005802
      f-3     :     0.007996
 78 C s       :     2.760760  s :     2.760760
      pz      :     1.010482  p :     3.030998
      px      :     1.011127
      py      :     1.009388
      dz2     :     0.094796  d :     0.434397
      dxz     :     0.107157
      dyz     :     0.077754
      dx2y2   :     0.107689
      dxy     :     0.047001
      f0      :     0.009870  f :     0.050016
      f+1     :     0.006607
      f-1     :     0.006169
      f+2     :     0.006976
      f-2     :     0.009600
      f+3     :     0.004455
      f-3     :     0.006340
 79 C s       :     2.792031  s :     2.792031
      pz      :     0.999859  p :     3.019427
      px      :     1.009378
      py      :     1.010189
      dz2     :     0.092633  d :     0.404806
      dxz     :     0.084584
      dyz     :     0.062875
      dx2y2   :     0.065097
      dxy     :     0.099616
      f0      :     0.004443  f :     0.044722
      f+1     :     0.008930
      f-1     :     0.005487
      f+2     :     0.006691
      f-2     :     0.006798
      f+3     :     0.007190
      f-3     :     0.005182
 80 H s       :     0.805700  s :     0.805700
      pz      :     0.021571  p :     0.065489
      px      :     0.014678
      py      :     0.029241
 81 H s       :     0.805827  s :     0.805827
      pz      :     0.012215  p :     0.059901
      px      :     0.033235
      py      :     0.014451
 82 H s       :     0.802845  s :     0.802845
      pz      :     0.023647  p :     0.056060
      px      :     0.020345
      py      :     0.012068
 83 H s       :     0.802792  s :     0.802792
      pz      :     0.012469  p :     0.059319
      px      :     0.013644
      py      :     0.033206
 84 H s       :     0.796631  s :     0.796631
      pz      :     0.028768  p :     0.063578
      px      :     0.013942
      py      :     0.020868
 85 H s       :     0.798258  s :     0.798258
      pz      :     0.017030  p :     0.071534
      px      :     0.032719
      py      :     0.021784
 86 H s       :     0.800847  s :     0.800847
      pz      :     0.016076  p :     0.068515
      px      :     0.016063
      py      :     0.036376
 87 H s       :     0.800211  s :     0.800211
      pz      :     0.021142  p :     0.067959
      px      :     0.030716
      py      :     0.016101
 88 H s       :     0.804704  s :     0.804704
      pz      :     0.015399  p :     0.067753
      px      :     0.024816
      py      :     0.027538
 89 H s       :     0.804702  s :     0.804702
      pz      :     0.028538  p :     0.056581
      px      :     0.014249
      py      :     0.013794


                      *****************************
                      * 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      6.2145     6.0000    -0.2145     3.9872     3.6709     0.3163
  1 C      6.2394     6.0000    -0.2394     4.0075     3.6925     0.3151
  2 C      6.2102     6.0000    -0.2102     3.9978     3.6752     0.3226
  3 C      6.2233     6.0000    -0.2233     4.0070     3.6953     0.3117
  4 C      6.2189     6.0000    -0.2189     3.9659     3.6443     0.3215
  5 H      0.8902     1.0000     0.1098     0.9829     0.9321     0.0508
  6 H      0.8930     1.0000     0.1070     0.9767     0.9239     0.0529
  7 H      0.8865     1.0000     0.1135     0.9762     0.9233     0.0529
  8 H      0.8823     1.0000     0.1177     0.9752     0.9249     0.0502
  9 H      0.8879     1.0000     0.1121     0.9733     0.9180     0.0552
 10 H      0.8892     1.0000     0.1108     0.9765     0.9242     0.0523
 11 H      0.8937     1.0000     0.1063     0.9807     0.9326     0.0481
 12 H      0.8833     1.0000     0.1167     0.9757     0.9268     0.0489
 13 H      0.8859     1.0000     0.1141     0.9756     0.9244     0.0512
 14 H      0.8999     1.0000     0.1001     0.9800     0.9273     0.0527
 15 C      6.2062     6.0000    -0.2062     4.0129     3.6971     0.3158
 16 C      6.1975     6.0000    -0.1975     3.9880     3.6856     0.3024
 17 C      6.2055     6.0000    -0.2055     3.9775     3.6656     0.3119
 18 C      6.2549     6.0000    -0.2549     3.9867     3.6744     0.3124
 19 C      6.2332     6.0000    -0.2332     3.9884     3.6746     0.3138
 20 H      0.8918     1.0000     0.1082     0.9785     0.9279     0.0505
 21 H      0.8969     1.0000     0.1031     0.9840     0.9328     0.0511
 22 H      0.8900     1.0000     0.1100     0.9694     0.9192     0.0502
 23 H      0.8973     1.0000     0.1027     0.9851     0.9364     0.0487
 24 H      0.8956     1.0000     0.1044     0.9757     0.9248     0.0509
 25 H      0.8894     1.0000     0.1106     0.9799     0.9288     0.0511
 26 H      0.8824     1.0000     0.1176     0.9709     0.9191     0.0517
 27 H      0.8869     1.0000     0.1131     0.9767     0.9260     0.0507
 28 H      0.8814     1.0000     0.1186     0.9762     0.9258     0.0504
 29 H      0.8878     1.0000     0.1122     0.9766     0.9258     0.0508
 30 C      6.2072     6.0000    -0.2072     3.9979     3.6805     0.3173
 31 C      6.2530     6.0000    -0.2530     3.9894     3.6738     0.3156
 32 C      6.2063     6.0000    -0.2063     3.9613     3.6489     0.3123
 33 C      6.2070     6.0000    -0.2070     3.9765     3.6659     0.3106
 34 C      6.2195     6.0000    -0.2195     3.9900     3.6747     0.3153
 35 H      0.8877     1.0000     0.1123     0.9773     0.9274     0.0499
 36 H      0.8872     1.0000     0.1128     0.9807     0.9304     0.0503
 37 H      0.8930     1.0000     0.1070     0.9801     0.9293     0.0507
 38 H      0.8923     1.0000     0.1077     0.9759     0.9236     0.0522
 39 H      0.8796     1.0000     0.1204     0.9761     0.9255     0.0506
 40 H      0.9111     1.0000     0.0889     0.9954     0.9447     0.0506
 41 H      0.8962     1.0000     0.1038     0.9777     0.9244     0.0532
 42 H      0.8839     1.0000     0.1161     0.9773     0.9299     0.0475
 43 H      0.8819     1.0000     0.1181     0.9767     0.9268     0.0499
 44 H      0.8961     1.0000     0.1039     0.9792     0.9288     0.0504
 45 C      6.1913     6.0000    -0.1913     3.9865     3.6744     0.3121
 46 C      6.2291     6.0000    -0.2291     3.9800     3.6542     0.3259
 47 C      6.2364     6.0000    -0.2364     3.9912     3.6741     0.3170
 48 C      6.2196     6.0000    -0.2196     3.9705     3.6550     0.3155
 49 C      6.2481     6.0000    -0.2481     3.9905     3.6686     0.3219
 50 H      0.8955     1.0000     0.1045     0.9924     0.9432     0.0492
 51 H      0.8785     1.0000     0.1215     0.9780     0.9307     0.0472
 52 H      0.8912     1.0000     0.1088     0.9763     0.9237     0.0526
 53 H      0.8847     1.0000     0.1153     0.9750     0.9221     0.0529
 54 H      0.8816     1.0000     0.1184     0.9759     0.9254     0.0505
 55 H      0.8974     1.0000     0.1026     0.9765     0.9241     0.0524
 56 H      0.8828     1.0000     0.1172     0.9724     0.9205     0.0519
 57 H      0.8923     1.0000     0.1077     0.9740     0.9224     0.0517
 58 H      0.8857     1.0000     0.1143     0.9772     0.9261     0.0511
 59 H      0.8846     1.0000     0.1154     0.9733     0.9209     0.0524
 60 C      6.2167     6.0000    -0.2167     3.9766     3.6593     0.3173
 61 C      6.2313     6.0000    -0.2313     4.0078     3.6892     0.3185
 62 C      6.2010     6.0000    -0.2010     3.9932     3.6769     0.3163
 63 C      6.2431     6.0000    -0.2431     3.9932     3.6755     0.3177
 64 C      6.1983     6.0000    -0.1983     3.9493     3.6360     0.3133
 65 H      0.8880     1.0000     0.1120     0.9779     0.9285     0.0494
 66 H      0.8959     1.0000     0.1041     0.9772     0.9233     0.0539
 67 H      0.8762     1.0000     0.1238     0.9793     0.9301     0.0492
 68 H      0.8893     1.0000     0.1107     0.9765     0.9266     0.0500
 69 H      0.8889     1.0000     0.1111     0.9798     0.9258     0.0540
 70 H      0.8902     1.0000     0.1098     0.9774     0.9284     0.0490
 71 H      0.8856     1.0000     0.1144     0.9766     0.9265     0.0502
 72 H      0.8847     1.0000     0.1153     0.9717     0.9219     0.0498
 73 H      0.9096     1.0000     0.0904     1.0014     0.9492     0.0521
 74 H      0.9016     1.0000     0.0984     0.9750     0.9218     0.0532
 75 C      6.2246     6.0000    -0.2246     3.9783     3.6539     0.3244
 76 C      6.2432     6.0000    -0.2432     4.0150     3.6944     0.3206
 77 C      6.1739     6.0000    -0.1739     3.9834     3.6766     0.3068
 78 C      6.2005     6.0000    -0.2005     3.9613     3.6511     0.3102
 79 C      6.2632     6.0000    -0.2632     4.0013     3.6771     0.3242
 80 H      0.8833     1.0000     0.1167     0.9744     0.9226     0.0518
 81 H      0.8847     1.0000     0.1153     0.9742     0.9206     0.0536
 82 H      0.8870     1.0000     0.1130     0.9730     0.9184     0.0546
 83 H      0.8825     1.0000     0.1175     0.9745     0.9215     0.0529
 84 H      0.8896     1.0000     0.1104     0.9776     0.9267     0.0509
 85 H      0.8856     1.0000     0.1144     0.9788     0.9302     0.0486
 86 H      0.9005     1.0000     0.0995     0.9808     0.9299     0.0508
 87 H      0.9131     1.0000     0.0869     0.9872     0.9347     0.0525
 88 H      0.8826     1.0000     0.1174     0.9768     0.9264     0.0504
 89 H      0.8897     1.0000     0.1103     0.9751     0.9204     0.0548

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9301 B(  0-C ,  4-C ) :   0.9066 B(  0-C ,  5-H ) :   0.9397 
B(  0-C ,  6-H ) :   0.9286 B(  1-C ,  2-C ) :   0.9316 B(  1-C ,  7-H ) :   0.9262 
B(  1-C ,  8-H ) :   0.9330 B(  2-C ,  3-C ) :   0.9182 B(  2-C ,  9-H ) :   0.9297 
B(  2-C , 10-H ) :   0.9348 B(  3-C ,  4-C ) :   0.9180 B(  3-C , 11-H ) :   0.9469 
B(  3-C , 12-H ) :   0.9337 B(  4-C , 13-H ) :   0.9367 B(  4-C , 14-H ) :   0.9399 
B( 15-C , 16-C ) :   0.9232 B( 15-C , 19-C ) :   0.9216 B( 15-C , 20-H ) :   0.9428 
B( 15-C , 21-H ) :   0.9274 B( 16-C , 17-C ) :   0.9203 B( 16-C , 22-H ) :   0.9451 
B( 16-C , 23-H ) :   0.9501 B( 17-C , 18-C ) :   0.9106 B( 17-C , 24-H ) :   0.9438 
B( 17-C , 25-H ) :   0.9339 B( 18-C , 19-C ) :   0.9197 B( 18-C , 26-H ) :   0.9358 
B( 18-C , 27-H ) :   0.9433 B( 19-C , 28-H ) :   0.9399 B( 19-C , 29-H ) :   0.9394 
B( 30-C , 31-C ) :   0.9162 B( 30-C , 34-C ) :   0.9131 B( 30-C , 35-H ) :   0.9429 
B( 30-C , 36-H ) :   0.9387 B( 31-C , 32-C ) :   0.9066 B( 31-C , 37-H ) :   0.9370 
B( 31-C , 38-H ) :   0.9471 B( 32-C , 33-C ) :   0.9003 B( 32-C , 39-H ) :   0.9299 
B( 32-C , 40-H ) :   0.9567 B( 33-C , 34-C ) :   0.9159 B( 33-C , 41-H ) :   0.9338 
B( 33-C , 42-H ) :   0.9504 B( 34-C , 43-H ) :   0.9369 B( 34-C , 44-H ) :   0.9491 
B( 45-C , 46-C ) :   0.9143 B( 45-C , 49-C ) :   0.9118 B( 45-C , 50-H ) :   0.9463 
B( 45-C , 51-H ) :   0.9383 B( 46-C , 47-C ) :   0.9141 B( 46-C , 52-H ) :   0.9319 
B( 46-C , 53-H ) :   0.9316 B( 47-C , 48-C ) :   0.9184 B( 47-C , 54-H ) :   0.9344 
B( 47-C , 55-H ) :   0.9420 B( 48-C , 49-C ) :   0.9077 B( 48-C , 56-H ) :   0.9315 
B( 48-C , 57-H ) :   0.9425 B( 49-C , 58-H ) :   0.9394 B( 49-C , 59-H ) :   0.9359 
B( 60-C , 61-C ) :   0.9072 B( 60-C , 64-C ) :   0.9182 B( 60-C , 65-H ) :   0.9425 
B( 60-C , 66-H ) :   0.9348 B( 61-C , 62-C ) :   0.9267 B( 61-C , 67-H ) :   0.9338 
B( 61-C , 68-H ) :   0.9430 B( 62-C , 63-C ) :   0.9198 B( 62-C , 69-H ) :   0.9245 
B( 62-C , 70-H ) :   0.9414 B( 63-C , 64-C ) :   0.8944 B( 63-C , 71-H ) :   0.9415 
B( 63-C , 72-H ) :   0.9425 B( 64-C , 73-H ) :   0.9453 B( 64-C , 74-H ) :   0.9385 
B( 75-C , 76-C ) :   0.9180 B( 75-C , 79-C ) :   0.9119 B( 75-C , 80-H ) :   0.9374 
B( 75-C , 81-H ) :   0.9340 B( 76-C , 77-C ) :   0.9362 B( 76-C , 82-H ) :   0.9309 
B( 76-C , 83-H ) :   0.9328 B( 77-C , 78-C ) :   0.8966 B( 77-C , 84-H ) :   0.9370 
B( 77-C , 85-H ) :   0.9465 B( 78-C , 79-C ) :   0.9179 B( 78-C , 86-H ) :   0.9361 
B( 78-C , 87-H ) :   0.9440 B( 79-C , 88-H ) :   0.9397 B( 79-C , 89-H ) :   0.9321 



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

Total time                : 1758.672 sec
Integral trafo            :   17.740 sec (  1.0%)
FC preparation            :   40.335 sec (  2.3%)
I/O of integrals          :    0.566 sec (  0.0%)
K(i,j) Operators          :  100.037 sec (  5.7%)
T(i,j) pair energies      :    8.286 sec (  0.5%)
V-calculation             :    0.129 sec (  0.0%)
V**(-1/2)                 :    0.930 sec (  0.1%)
Gamma(ia|P)               :   91.934 sec (  5.2%)
Gamma-Trafo               :    6.750 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  263.171 sec ( 15.0%)
W(virtual)                :    5.494 sec (  0.3%)
W(internal)               :  577.476 sec ( 32.8%)
L(virtual)                :   79.551 sec (  4.5%)
L(internal)               :    3.362 sec (  0.2%)
G(D)                      :   20.603 sec (  1.2%)
G(Z)                      :   21.625 sec (  1.2%)
Z-Vector Solution         :   52.451 sec (  3.0%)
3-Index Derivative        :  109.133 sec (  6.2%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   24.299 sec (  1.4%)
Separable Gradient (COSX) :  178.230 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276984078 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02945383  -0.04929036  -0.00713639
  1:  -0.03073979   0.00883924   0.03060531
  2:  -0.02706245  -0.02031978  -0.02990912
  3:  -0.02396306   0.03253979   0.03605800
  4:   0.02570228   0.00964162  -0.00840249
  5:  -0.00621571   0.00115432   0.00424783
  6:  -0.01120312   0.01904675  -0.00589959
  7:   0.01485516   0.00044130  -0.01038875
  8:  -0.00164198   0.00324084  -0.01518171
  9:   0.03071358   0.02533792  -0.00516635
 10:  -0.00329347  -0.00128276   0.01362711
 11:  -0.00135799  -0.03958171  -0.00223953
 12:   0.00490997   0.01121718  -0.00459772
 13:   0.00070333   0.00833256   0.01036101
 14:  -0.00107543  -0.00933251  -0.00571649
 15:  -0.01415456  -0.01612404  -0.01048833
 16:   0.03329187   0.00310502   0.03562697
 17:   0.00556325   0.01157068   0.03159185
 18:  -0.02649479  -0.01423944   0.02150002
 19:  -0.00472278  -0.01836108  -0.02379274
 20:   0.00794741  -0.00489948  -0.00866677
 21:  -0.01508950   0.00732321  -0.00650349
 22:   0.01779863  -0.00703109  -0.00467000
 23:   0.00849974   0.04200092  -0.01757045
 24:   0.00272412  -0.00052136   0.00549460
 25:   0.00058560   0.00164939  -0.00925004
 26:   0.00699945   0.00694330  -0.00340501
 27:  -0.01237204  -0.00324911  -0.01098700
 28:  -0.00728937  -0.00613390   0.00791924
 29:  -0.00257346  -0.00125319  -0.00672261
 30:   0.03275070  -0.00588505   0.00614582
 31:  -0.00446986   0.00847851  -0.00096844
 32:  -0.00385004  -0.01275761   0.01308612
 33:  -0.02824281  -0.06398204   0.01665965
 34:  -0.02798517   0.02209109   0.00473621
 35:   0.00415057   0.00866729   0.00401244
 36:  -0.00031172  -0.00316045   0.00120936
 37:  -0.00344626  -0.00943346   0.00062508
 38:   0.00193378  -0.00262581   0.01048757
 39:   0.00402433  -0.00216690   0.00260876
 40:   0.01414652   0.00632921  -0.03797166
 41:  -0.00998531   0.00881089  -0.01113404
 42:   0.02218316   0.02099667  -0.01935187
 43:  -0.00697077  -0.00586751  -0.00068248
 44:   0.00589484   0.03067390   0.00933844
 45:  -0.02859652   0.05177589   0.00915987
 46:   0.00464404   0.00343328   0.00063914
 47:  -0.00827003  -0.01409983  -0.02620291
 48:  -0.00791199   0.01472094   0.01190624
 49:   0.00417558  -0.00539354   0.00743866
 50:  -0.01116609  -0.03286266   0.00703632
 51:   0.01987425  -0.00484656   0.00058085
 52:  -0.01672210  -0.01147739   0.00343667
 53:   0.01263645   0.01933206   0.01104055
 54:   0.00447039   0.00711544   0.00873919
 55:   0.00181324  -0.00781367  -0.00199695
 56:   0.01009702  -0.01570089  -0.00757721
 57:  -0.00399517  -0.00317979  -0.00444426
 58:   0.00981597  -0.00694686  -0.00239309
 59:   0.00802004   0.00495245  -0.01756974
 60:  -0.00544086   0.03264406   0.03613984
 61:   0.03054698   0.00912388  -0.03385851
 62:   0.00670270   0.01850190   0.02226873
 63:   0.01039106   0.01038932  -0.00142680
 64:   0.01513413  -0.04579470  -0.02835149
 65:  -0.02059112   0.01158786  -0.00758802
 66:  -0.01503472  -0.00931832   0.00232551
 67:   0.00877505   0.00158936   0.00784334
 68:  -0.01384991  -0.01087873  -0.01195814
 69:   0.00804623  -0.01046391  -0.02674934
 70:  -0.02151364  -0.01184075   0.00914136
 71:   0.00720268  -0.00643310   0.01772032
 72:  -0.00569506  -0.00371483   0.00077619
 73:  -0.00297293   0.00566584   0.00303264
 74:  -0.00082974   0.00880065   0.01062477
 75:  -0.01715370  -0.00158421   0.01801286
 76:  -0.02892717   0.01752574  -0.02015835
 77:  -0.00756836  -0.02461531  -0.01560458
 78:  -0.00253825  -0.00499397   0.01126577
 79:  -0.01601662   0.03808354   0.02385382
 80:   0.00733358  -0.00239100  -0.00110087
 81:   0.02438663   0.00104721  -0.00618326
 82:   0.02224138  -0.00083296   0.02480174
 83:  -0.00447811  -0.02234792   0.01045639
 84:   0.00560921   0.00454916   0.00135416
 85:   0.02107736   0.01849956  -0.00987755
 86:  -0.00298715  -0.00974559  -0.00951653
 87:   0.01221477   0.00361966   0.00123359
 88:   0.00152107  -0.00953443   0.00091573
 89:  -0.01419661  -0.00712253  -0.02839760

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.266788
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276984077789
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (33.256755, 29.783879 25.346089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.22396       0.10715       0.00888
Nuclear contribution   :      0.12853      -0.12853       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.09543      -0.02138       0.08921
                        -----------------------------------------
Magnitude (a.u.)       :      0.13237
Magnitude (Debye)      :      0.33646



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002714     0.002015     0.001568 
Rotational constants in MHz :    81.365170    60.400024    46.996495 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.126498    -0.033270     0.020330 
x,y,z [Debye]:    -0.321533    -0.084567     0.051675 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (33.256755, 29.783879 25.346089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.22407       0.10628       0.00929
Nuclear contribution   :      0.12853      -0.12853       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.09554      -0.02226       0.08962
                        -----------------------------------------
Magnitude (a.u.)       :      0.13287
Magnitude (Debye)      :      0.33774



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002714     0.002015     0.001568 
Rotational constants in MHz :    81.365170    60.400024    46.996495 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.127220    -0.032768     0.019911 
x,y,z [Debye]:    -0.323367    -0.083290     0.050609 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (33.256755, 29.783879 25.346089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20085       0.09632      -0.00236
Nuclear contribution   :      0.12853      -0.12853       0.08033
                        -----------------------------------------
Total Dipole Moment    :     -0.07231      -0.03221       0.07797
                        -----------------------------------------
Magnitude (a.u.)       :      0.11111
Magnitude (Debye)      :      0.28243



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002714     0.002015     0.001568 
Rotational constants in MHz :    81.365170    60.400024    46.996495 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.109622    -0.017544     0.004655 
x,y,z [Debye]:    -0.278636    -0.044593     0.011832 

 

Timings for individual modules:

Sum of individual times         ...     1997.199 sec (=  33.287 min)
GTO integral calculation        ...        7.941 sec (=   0.132 min)   0.4 %
SCF iterations                  ...      227.002 sec (=   3.783 min)  11.4 %
MP2 module                      ...     1762.256 sec (=  29.371 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 23 seconds 197 msec
