
                                 *****************
                                 * 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  18.55  20.7  12.67  #1
| 14>   C  19.04  21.52  13.92  #2
| 15>   C  20.48  21.06  14.12  #3
| 16>   C  20.54  19.73  13.46  #4
| 17>   C  19.64  19.74  12.29  #5
| 18>   H  18.39  21.41  11.87  #6
| 19>   H  17.64  20.11  12.83  #7
| 20>   H  18.38  21.34  14.79  #8
| 21>   H  18.96  22.6  13.63  #9
| 22>   H  20.67  20.92  15.16  #10
| 23>   H  21.17  21.88  13.67  #11
| 24>   H  20.34  18.94  14.2  #12
| 25>   H  21.59  19.52  13.26  #13
| 26>   H  19.3  18.71  12.01  #14
| 27>   H  20.17  20.11  11.42  #15
| 28>   C  22.8  19.06  16.81  #16
| 29>   C  23.45  18.42  17.96  #17
| 30>   C  24.9  18.09  17.58  #18
| 31>   C  24.99  18.39  16  #19
| 32>   C  23.77  19.22  15.65  #20
| 33>   H  22.2  19.97  17.05  #21
| 34>   H  22.01  18.36  16.53  #22
| 35>   H  22.84  17.49  18.04  #23
| 36>   H  23.4  18.99  18.91  #24
| 37>   H  25.14  17.04  17.73  #25
| 38>   H  25.65  18.54  18.19  #26
| 39>   H  24.88  17.49  15.43  #27
| 40>   H  25.85  19.01  15.73  #28
| 41>   H  23.34  18.77  14.75  #29
| 42>   H  23.97  20.26  15.28  #30
| 43>   C  14.18  23.18  17.61  #31
| 44>   C  14.55  21.67  17.69  #32
| 45>   C  16.03  21.68  17.23  #33
| 46>   C  16.17  22.86  16.29  #34
| 47>   C  14.94  23.77  16.4  #35
| 48>   H  14.46  23.74  18.51  #36
| 49>   H  13.13  23.45  17.57  #37
| 50>   H  13.9  21.17  16.98  #38
| 51>   H  14.31  21.28  18.66  #39
| 52>   H  16.14  20.76  16.7  #40
| 53>   H  16.7  21.83  18.15  #41
| 54>   H  16.2  22.44  15.28  #42
| 55>   H  17.11  23.32  16.38  #43
| 56>   H  14.31  23.58  15.52  #44
| 57>   H  15.08  24.82  16.53  #45
| 58>   C  15.11  25.86  9.99  #46
| 59>   C  15.37  24.35  10.08  #47
| 60>   C  15.2  23.85  11.57  #48
| 61>   C  15.04  25.15  12.43  #49
| 62>   C  14.75  26.31  11.41  #50
| 63>   H  14.35  26.12  9.28  #51
| 64>   H  15.98  26.41  9.51  #52
| 65>   H  16.33  24.04  9.69  #53
| 66>   H  14.58  23.92  9.47  #54
| 67>   H  16  23.18  11.86  #55
| 68>   H  14.3  23.22  11.67  #56
| 69>   H  15.98  25.46  12.91  #57
| 70>   H  14.38  25.02  13.24  #58
| 71>   H  15.18  27.27  11.76  #59
| 72>   H  13.62  26.48  11.37  #60
| 73>   C  21.55  21.73  9.01  #61
| 74>   C  22.82  22.16  8.28  #62
| 75>   C  22.76  21.4  6.91  #63
| 76>   C  21.78  20.32  7.03  #64
| 77>   C  20.9  20.61  8.25  #65
| 78>   H  20.8  22.47  9.03  #66
| 79>   H  21.69  21.33  10  #67
| 80>   H  23.66  22  8.91  #68
| 81>   H  22.68  23.21  7.98  #69
| 82>   H  23.75  21.03  6.66  #70
| 83>   H  22.41  21.94  6.1  #71
| 84>   H  22.34  19.4  7.16  #72
| 85>   H  21.23  20.23  6.13  #73
| 86>   H  20.86  19.76  8.92  #74
| 87>   H  19.89  20.86  8.01  #75
| 88>   C  19.27  24.99  11.47  #76
| 89>   C  19.68  24.7  10.04  #77
| 90>   C  19.45  25.97  9.16  #78
| 91>   C  19.11  27.13  10.13  #79
| 92>   C  18.76  26.43  11.46  #80
| 93>   H  20.13  24.83  12.1  #81
| 94>   H  18.46  24.33  11.84  #82
| 95>   H  19.14  23.88  9.56  #83
| 96>   H  20.77  24.49  9.9  #84
| 97>   H  18.55  25.84  8.52  #85
| 98>   H  20.33  26.14  8.55  #86
| 99>   H  18.34  27.68  9.74  #87
|100>   H  19.93  27.82  10.26  #88
|101>   H  17.74  26.57  11.62  #89
|102>   H  19.27  26.97  12.24  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.550000   20.700000   12.670000
  C     19.040000   21.520000   13.920000
  C     20.480000   21.060000   14.120000
  C     20.540000   19.730000   13.460000
  C     19.640000   19.740000   12.290000
  H     18.390000   21.410000   11.870000
  H     17.640000   20.110000   12.830000
  H     18.380000   21.340000   14.790000
  H     18.960000   22.600000   13.630000
  H     20.670000   20.920000   15.160000
  H     21.170000   21.880000   13.670000
  H     20.340000   18.940000   14.200000
  H     21.590000   19.520000   13.260000
  H     19.300000   18.710000   12.010000
  H     20.170000   20.110000   11.420000
  C     22.800000   19.060000   16.810000
  C     23.450000   18.420000   17.960000
  C     24.900000   18.090000   17.580000
  C     24.990000   18.390000   16.000000
  C     23.770000   19.220000   15.650000
  H     22.200000   19.970000   17.050000
  H     22.010000   18.360000   16.530000
  H     22.840000   17.490000   18.040000
  H     23.400000   18.990000   18.910000
  H     25.140000   17.040000   17.730000
  H     25.650000   18.540000   18.190000
  H     24.880000   17.490000   15.430000
  H     25.850000   19.010000   15.730000
  H     23.340000   18.770000   14.750000
  H     23.970000   20.260000   15.280000
  C     14.180000   23.180000   17.610000
  C     14.550000   21.670000   17.690000
  C     16.030000   21.680000   17.230000
  C     16.170000   22.860000   16.290000
  C     14.940000   23.770000   16.400000
  H     14.460000   23.740000   18.510000
  H     13.130000   23.450000   17.570000
  H     13.900000   21.170000   16.980000
  H     14.310000   21.280000   18.660000
  H     16.140000   20.760000   16.700000
  H     16.700000   21.830000   18.150000
  H     16.200000   22.440000   15.280000
  H     17.110000   23.320000   16.380000
  H     14.310000   23.580000   15.520000
  H     15.080000   24.820000   16.530000
  C     15.110000   25.860000    9.990000
  C     15.370000   24.350000   10.080000
  C     15.200000   23.850000   11.570000
  C     15.040000   25.150000   12.430000
  C     14.750000   26.310000   11.410000
  H     14.350000   26.120000    9.280000
  H     15.980000   26.410000    9.510000
  H     16.330000   24.040000    9.690000
  H     14.580000   23.920000    9.470000
  H     16.000000   23.180000   11.860000
  H     14.300000   23.220000   11.670000
  H     15.980000   25.460000   12.910000
  H     14.380000   25.020000   13.240000
  H     15.180000   27.270000   11.760000
  H     13.620000   26.480000   11.370000
  C     21.550000   21.730000    9.010000
  C     22.820000   22.160000    8.280000
  C     22.760000   21.400000    6.910000
  C     21.780000   20.320000    7.030000
  C     20.900000   20.610000    8.250000
  H     20.800000   22.470000    9.030000
  H     21.690000   21.330000   10.000000
  H     23.660000   22.000000    8.910000
  H     22.680000   23.210000    7.980000
  H     23.750000   21.030000    6.660000
  H     22.410000   21.940000    6.100000
  H     22.340000   19.400000    7.160000
  H     21.230000   20.230000    6.130000
  H     20.860000   19.760000    8.920000
  H     19.890000   20.860000    8.010000
  C     19.270000   24.990000   11.470000
  C     19.680000   24.700000   10.040000
  C     19.450000   25.970000    9.160000
  C     19.110000   27.130000   10.130000
  C     18.760000   26.430000   11.460000
  H     20.130000   24.830000   12.100000
  H     18.460000   24.330000   11.840000
  H     19.140000   23.880000    9.560000
  H     20.770000   24.490000    9.900000
  H     18.550000   25.840000    8.520000
  H     20.330000   26.140000    8.550000
  H     18.340000   27.680000    9.740000
  H     19.930000   27.820000   10.260000
  H     17.740000   26.570000   11.620000
  H     19.270000   26.970000   12.240000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.054420   39.117331   23.942830
   1 C     6.0000    0    12.011   35.980386   40.666906   26.304988
   2 C     6.0000    0    12.011   38.701591   39.797632   26.682933
   3 C     6.0000    0    12.011   38.814975   37.284297   25.435714
   4 C     6.0000    0    12.011   37.114221   37.303194   23.224734
   5 H     1.0000    0     1.008   34.752064   40.459037   22.431049
   6 H     1.0000    0     1.008   33.334769   38.002393   24.245186
   7 H     1.0000    0     1.008   34.733166   40.326756   27.949050
   8 H     1.0000    0     1.008   35.829207   42.707811   25.756967
   9 H     1.0000    0     1.008   39.060639   39.533071   28.648248
  10 H     1.0000    0     1.008   40.005502   41.347208   25.832556
  11 H     1.0000    0     1.008   38.437030   35.791413   26.834111
  12 H     1.0000    0     1.008   40.799187   36.887454   25.057769
  13 H     1.0000    0     1.008   36.471714   35.356776   22.695611
  14 H     1.0000    0     1.008   38.115776   38.002393   21.580672
  15 C     6.0000    0    12.011   43.085756   36.018180   31.766296
  16 C     6.0000    0    12.011   44.314078   34.808755   33.939481
  17 C     6.0000    0    12.011   47.054181   34.185146   33.221385
  18 C     6.0000    0    12.011   47.224256   34.752064   30.235618
  19 C     6.0000    0    12.011   44.918790   36.320536   29.574214
  20 H     1.0000    0     1.008   41.951920   37.737831   32.219831
  21 H     1.0000    0     1.008   41.592872   34.695372   31.237173
  22 H     1.0000    0     1.008   43.161345   33.051310   34.090659
  23 H     1.0000    0     1.008   44.219592   35.885899   35.734721
  24 H     1.0000    0     1.008   47.507715   32.200933   33.504844
  25 H     1.0000    0     1.008   48.471475   35.035523   34.374118
  26 H     1.0000    0     1.008   47.016386   33.051310   29.158474
  27 H     1.0000    0     1.008   48.849421   35.923694   29.725392
  28 H     1.0000    0     1.008   44.106208   35.470160   27.873460
  29 H     1.0000    0     1.008   45.296735   38.285851   28.875015
  30 C     6.0000    0    12.011   26.796317   43.803852   33.278077
  31 C     6.0000    0    12.011   27.495515   40.950365   33.429255
  32 C     6.0000    0    12.011   30.292310   40.969263   32.559981
  33 C     6.0000    0    12.011   30.556872   43.199139   30.783639
  34 C     6.0000    0    12.011   28.232508   44.918790   30.991509
  35 H     1.0000    0     1.008   27.325440   44.862098   34.978831
  36 H     1.0000    0     1.008   24.812104   44.314078   33.202488
  37 H     1.0000    0     1.008   26.267193   40.005502   32.087550
  38 H     1.0000    0     1.008   27.041981   40.213372   35.262290
  39 H     1.0000    0     1.008   30.500180   39.230715   31.558426
  40 H     1.0000    0     1.008   31.558426   41.252722   34.298529
  41 H     1.0000    0     1.008   30.613563   42.405454   28.875015
  42 H     1.0000    0     1.008   32.333214   44.068413   30.953714
  43 H     1.0000    0     1.008   27.041981   44.559742   29.328550
  44 H     1.0000    0     1.008   28.497070   46.903003   31.237173
  45 C     6.0000    0    12.011   28.553762   48.868318   18.878364
  46 C     6.0000    0    12.011   29.045091   46.014831   19.048439
  47 C     6.0000    0    12.011   28.723837   45.069968   21.864131
  48 C     6.0000    0    12.011   28.421481   47.526612   23.489296
  49 C     6.0000    0    12.011   27.873460   49.718695   21.561775
  50 H     1.0000    0     1.008   27.117570   49.359647   17.536659
  51 H     1.0000    0     1.008   30.197824   49.907667   17.971296
  52 H     1.0000    0     1.008   30.859228   45.429016   18.311446
  53 H     1.0000    0     1.008   27.552207   45.202249   17.895706
  54 H     1.0000    0     1.008   30.235618   43.803852   22.412152
  55 H     1.0000    0     1.008   27.023084   43.879441   22.053104
  56 H     1.0000    0     1.008   30.197824   48.112427   24.396364
  57 H     1.0000    0     1.008   27.174262   47.280948   25.019974
  58 H     1.0000    0     1.008   28.686043   51.532832   22.223179
  59 H     1.0000    0     1.008   25.738070   50.039948   21.486186
  60 C     6.0000    0    12.011   40.723598   41.063749   17.026432
  61 C     6.0000    0    12.011   43.123550   41.876331   15.646932
  62 C     6.0000    0    12.011   43.010167   40.440139   13.058008
  63 C     6.0000    0    12.011   41.158235   38.399235   13.284775
  64 C     6.0000    0    12.011   39.495276   38.947256   15.590241
  65 H     1.0000    0     1.008   39.306304   42.462146   17.064227
  66 H     1.0000    0     1.008   40.988160   40.307858   18.897261
  67 H     1.0000    0     1.008   44.710920   41.573975   16.837460
  68 H     1.0000    0     1.008   42.858989   43.860544   15.080015
  69 H     1.0000    0     1.008   44.880996   39.740941   12.585576
  70 H     1.0000    0     1.008   42.348763   41.460591   11.527329
  71 H     1.0000    0     1.008   42.216482   36.660687   13.530439
  72 H     1.0000    0     1.008   40.118886   38.229160   11.584021
  73 H     1.0000    0     1.008   39.419687   37.340988   16.856357
  74 H     1.0000    0     1.008   37.586653   39.419687   15.136706
  75 C     6.0000    0    12.011   36.415023   47.224256   21.675159
  76 C     6.0000    0    12.011   37.189810   46.676236   18.972850
  77 C     6.0000    0    12.011   36.755173   49.076188   17.309891
  78 C     6.0000    0    12.011   36.112666   51.268270   19.142926
  79 C     6.0000    0    12.011   35.451262   49.945462   21.656261
  80 H     1.0000    0     1.008   38.040187   46.921900   22.865686
  81 H     1.0000    0     1.008   34.884344   45.977037   22.374357
  82 H     1.0000    0     1.008   36.169358   45.126660   18.065782
  83 H     1.0000    0     1.008   39.249612   46.279393   18.708289
  84 H     1.0000    0     1.008   35.054420   48.830523   16.100467
  85 H     1.0000    0     1.008   38.418132   49.397441   16.157158
  86 H     1.0000    0     1.008   34.657577   52.307619   18.405933
  87 H     1.0000    0     1.008   37.662242   52.572181   19.388590
  88 H     1.0000    0     1.008   33.523742   50.210023   21.958618
  89 H     1.0000    0     1.008   36.415023   50.965914   23.130248

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.573213272255     0.00000000     0.00000000
 C      2   1   0     1.524860649371   103.95190875     0.00000000
 C      3   2   1     1.485967698168   104.47037189   337.32758704
 C      4   3   2     1.476143624449   108.74508925    33.78601903
 H      1   2   3     1.081526698700   106.95555553   246.88411097
 H      1   2   3     1.096266390984   115.03031209   124.68318703
 H      2   1   3     1.106752004742   110.73675883   236.84717055
 H      2   1   3     1.121115515904   105.92375991   119.39485604
 H      3   2   1     1.066442684817   109.61857213   221.84892959
 H      3   2   1     1.162325255684   107.27757059   100.78372480
 H      4   3   2     1.100772456051   109.65941880   266.91789551
 H      4   3   2     1.089311709292   107.03861615   160.21442253
 H      5   4   3     1.120223192047   112.14382331   204.11162780
 H      5   4   3     1.083835780919   109.90105439    87.51101787
 C     10   3   2     3.273988393382   132.99749650   154.70744490
 C     16  10   3     1.467855578727   158.53428350   187.26057782
 C     17  16  10     1.534861557275   108.54899820   204.40475785
 C     18  17  16     1.610745169169   104.80884299   351.40764753
 C     19  18  17     1.516509149329   106.46166840    15.60883540
 H     16  10   3     1.116109313643    45.20495532   159.89427897
 H     16  10   3     1.092016483392    76.36688443   280.87040095
 H     17  16  10     1.115078472575   100.23031462    88.21646943
 H     17  16  10     1.109008566243   115.28128897   330.17019568
 H     18  17  16     1.087474137624   112.45373354   234.78224847
 H     18  17  16     1.066348911004   115.60023837   120.83014175
 H     19  18  17     1.070980858839   111.08852639   262.13403479
 H     19  18  17     1.094029250066   113.05132133   130.84447915
 H     20  19  18     1.094257739292   106.31248672   226.92161400
 H     20  19  18     1.121828863954   116.10928017   116.29180994
 C      8   2   1     5.383121770869   145.23326045   263.48403528
 C     31   8   2     1.556727336434    60.65491534   157.43036603
 C     32  31   8     1.549870962371   101.85597250    20.77278571
 C     33  32  31     1.515123757321   106.10500009   330.99759741
 C     34  33  32     1.533981746958   110.08623711    13.21894956
 H     31   8   2     1.096357605893   113.91406674   261.51412546
 H     31   8   2     1.084896308409   145.17220864    59.22562239
 H     32  31   8     1.084711943329   105.72692569   263.16069317
 H     32  31   8     1.072660244439   110.24049351   147.99714413
 H     33  32  31     1.067426812479   103.89903726   214.21037446
 H     33  32  31     1.147954702939   108.68202431    89.21822913
 H     34  33  32     1.094257739292   106.03634756   256.15118183
 H     34  33  32     1.050380883299   111.75285911   144.79861944
 H     35  34  33     1.098817546274   107.44086273   256.68955052
 H     35  34  33     1.067239429556   119.15640298   130.75786550
 C      6   1   2     5.839118084095   145.24150741   292.19902747
 C     46   6   1     1.534861557275    30.25506662   270.92186255
 C     47  46   6     1.580822570689   110.37844479    67.16207698
 C     48  47  46     1.566907782864   105.41959442   351.57637500
 C     46   6   1     1.532481647525    93.29100460    27.46145371
 H     46   6   1     1.072054103112   142.77641704   253.18282262
 H     46   6   1     1.135693620657    94.29204946   143.28564285
 H     47  46   6     1.081572928655   114.27953466   302.34778915
 H     47  46   6     1.086784247217   103.48581195   183.67559949
 H     48  47  46     1.083051245325   111.62986208   224.54297187
 H     48  47  46     1.103131905078   110.72075357   110.40960060
 H     49  48  47     1.100045453606   112.70812235   261.74975327
 H     49  48  47     1.052900755057   112.56954049   145.03693339
 H     50  46   6     1.108602724153   117.11017937   110.70928295
 H     50  46   6     1.143415934820   104.08726328   226.56657873
 C     15   5   4     3.215104974958   169.60927588   269.65228440
 C     61  15   5     1.526663027652   149.02710691   117.89289663
 C     62  61  15     1.567832899259   104.44566855   111.22653292
 C     63  62  61     1.463283977907   108.16440728   343.44792949
 C     61  15   5     1.501499250749    79.49925085   227.75552092
 H     61  15   5     1.053802638068    91.95528616   330.63790992
 H     61  15   5     1.076893680917    34.86913714    93.24701964
 H     62  61  15     1.062120520468   109.38129559   343.55023571
 H     62  61  15     1.100954131651   107.04583747   219.64097894
 H     63  62  61     1.086047881081   109.35417963   220.98065329
 H     63  62  61     1.034504712411   116.36579722    98.56281153
 H     64  63  62     1.084850220076   106.85951194   257.53932124
 H     64  63  62     1.058583959826   109.93733700   141.36277483
 H     65  61  15     1.083051245325   106.75496896   330.87603889
 H     65  61  15     1.067801479677   110.40127149    86.51551634
 C      9   2   1     3.236325076379   151.30840649   320.49624261
 C     76   9   2     1.515618685554   120.95259286     3.95303289
 C     77  76   9     1.562113952309   109.64098467   167.78095843
 C     78  77  76     1.549870962371   106.75136433     9.32453628
 C     76   9   2     1.527677976538   131.95130884   166.46402327
 H     76   9   2     1.078007421125    64.96054824   267.33834600
 H     76   9   2     1.108422302194    42.90208343    96.10759396
 H     77  76   9     1.092886087385   115.10598497    47.31238841
 H     77  76   9     1.118838683636   114.67802550   283.09225924
 H     78  77  76     1.111980215651   110.38650370   254.94107234
 H     78  77  76     1.084158659976   108.96152212   133.33109589
 H     79  78  77     1.023474474523   109.19365765   222.42234555
 H     79  78  77     1.079536937765   112.77515198   104.99170107
 H     80  76   9     1.041921302210   116.90203926   307.03962874
 H     80  76   9     1.077079384261   108.04518736    67.13084532

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.972942234812     0.00000000     0.00000000
 C      2   1   0     2.881569019704   103.95190875     0.00000000
 C      3   2   1     2.808071993392   104.47037189   337.32758704
 C      4   3   2     2.789507184542   108.74508925    33.78601903
 H      1   2   3     2.043789267066   106.95555553   246.88411097
 H      1   2   3     2.071643248781   115.03031209   124.68318703
 H      2   1   3     2.091458187130   110.73675883   236.84717055
 H      2   1   3     2.118601289548   105.92375991   119.39485604
 H      3   2   1     2.015284611828   109.61857213   221.84892959
 H      3   2   1     2.196476411782   107.27757059   100.78372480
 H      4   3   2     2.080158477700   109.65941880   266.91789551
 H      4   3   2     2.058500805035   107.03861615   160.21442253
 H      5   4   3     2.116915041836   112.14382331   204.11162780
 H      5   4   3     2.048152800081   109.90105439    87.51101787
 C     10   3   2     6.186941429129   132.99749650   154.70744490
 C     16  10   3     2.773845047943   158.53428350   187.26057782
 C     17  16  10     2.900467996733   108.54899820   204.40475785
 C     18  17  16     3.043867241265   104.80884299   351.40764753
 C     19  18  17     2.865786971819   106.46166840    15.60883540
 H     16  10   3     2.109140938304    45.20495532   159.89427897
 H     16  10   3     2.063612087339    76.36688443   280.87040095
 H     17  16  10     2.107192930998   100.23031462    88.21646943
 H     17  16  10     2.095722470372   115.28128897   330.17019568
 H     18  17  16     2.055028297831   112.45373354   234.78224847
 H     18  17  16     2.015107405003   115.60023837   120.83014175
 H     19  18  17     2.023860517878   111.08852639   262.13403479
 H     19  18  17     2.067415665124   113.05132133   130.84447915
 H     20  19  18     2.067847447185   106.31248672   226.92161400
 H     20  19  18     2.119949322001   116.10928017   116.29180994
 C      8   2   1    10.172625892491   145.23326045   263.48403528
 C     31   8   2     2.941788331048    60.65491534   157.43036603
 C     32  31   8     2.928831661798   101.85597250    20.77278571
 C     33  32  31     2.863168960335   106.10500009   330.99759741
 C     34  33  32     2.898805396185   110.08623711    13.21894956
 H     31   8   2     2.071815619980   113.91406674   261.51412546
 H     31   8   2     2.050156906596   145.17220864    59.22562239
 H     32  31   8     2.049808507085   105.72692569   263.16069317
 H     32  31   8     2.027034096735   110.24049351   147.99714413
 H     33  32  31     2.017144343591   103.89903726   214.21037446
 H     33  32  31     2.169320002702   108.68202431    89.21822913
 H     34  33  32     2.067847447185   106.03634756   256.15118183
 H     34  33  32     1.984932205741   111.75285911   144.79861944
 H     35  34  33     2.076464233606   107.44086273   256.68955052
 H     35  34  33     2.016790241184   119.15640298   130.75786550
 C      6   1   2    11.034334042566   145.24150741   292.19902747
 C     46   6   1     2.900467996733    30.25506662   270.92186255
 C     47  46   6     2.987321724924   110.37844479    67.16207698
 C     48  47  46     2.961026586723   105.41959442   351.57637500
 C     46   6   1     2.895970619082    93.29100460    27.46145371
 H     46   6   1     2.025888655629   142.77641704   253.18282262
 H     46   6   1     2.146149915082    94.29204946   143.28564285
 H     47  46   6     2.043876629022   114.27953466   302.34778915
 H     47  46   6     2.053724593901   103.48581195   183.67559949
 H     48  47  46     2.046670242667   111.62986208   224.54297187
 H     48  47  46     2.084617190187   110.72075357   110.40960060
 H     49  48  47     2.078784642181   112.70812235   261.74975327
 H     49  48  47     1.989694073257   112.56954049   145.03693339
 H     50  46   6     2.094955539969   117.11017937   110.70928295
 H     50  46   6     2.160742973971   104.08726328   226.56657873
 C     15   5   4     6.075667894478   169.60927588   269.65228440
 C     61  15   5     2.884975021046   149.02710691   117.89289663
 C     62  61  15     2.962774803352   104.44566855   111.22653292
 C     63  62  61     2.765205974400   108.16440728   343.44792949
 C     61  15   5     2.837422374204    79.49925085   227.75552092
 H     61  15   5     1.991398385153    91.95528616   330.63790992
 H     61  15   5     2.035034132284    34.86913714    93.24701964
 H     62  61  15     2.007116904903   109.38129559   343.55023571
 H     62  61  15     2.080501794830   107.04583747   219.64097894
 H     63  62  61     2.052333063568   109.35417963   220.98065329
 H     63  62  61     1.954930590707   116.36579722    98.56281153
 H     64  63  62     2.050069812269   106.85951194   257.53932124
 H     64  63  62     2.000433773832   109.93733700   141.36277483
 H     65  61  15     2.046670242667   106.75496896   330.87603889
 H     65  61  15     2.017852361985   110.40127149    86.51551634
 C      9   2   1     6.115768074698   151.30840649   320.49624261
 C     76   9   2     2.864104239151   120.95259286     3.95303289
 C     77  76   9     2.951967559842   109.64098467   167.78095843
 C     78  77  76     2.928831661798   106.75136433     9.32453628
 C     76   9   2     2.886892996480   131.95130884   166.46402327
 H     76   9   2     2.037138796260    64.96054824   267.33834600
 H     76   9   2     2.094614591876    42.90208343    96.10759396
 H     77  76   9     2.065255400731   115.10598497    47.31238841
 H     77  76   9     2.114298700109   114.67802550   283.09225924
 H     78  77  76     2.101338073920   110.38650370   254.94107234
 H     78  77  76     2.048762953073   108.96152212   133.33109589
 H     79  78  77     1.934086461907   109.19365765   222.42234555
 H     79  78  77     2.040029163829   112.77515198   104.99170107
 H     80  76   9     1.968945914276   116.90203926   307.03962874
 H     80  76   9     2.035385060746   108.04518736    67.13084532

---------------------
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             ...     77662
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141800
          la=0 lb=0:  27240 shell pairs
          la=1 lb=0:  24564 shell pairs
          la=1 lb=1:   5604 shell pairs
          la=2 lb=0:   8956 shell pairs
          la=2 lb=1:   3979 shell pairs
          la=2 lb=2:    719 shell pairs
          la=3 lb=0:   4074 shell pairs
          la=3 lb=1:   1785 shell pairs
          la=3 lb=2:    604 shell pairs
          la=3 lb=3:    137 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=   2880.784323600455 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.7 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2880.7843236005 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                        ... 4.935e-05
Time for diagonalization                   ...    0.251 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.494 sec

Time for model grid setup =    0.897 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                  ...    46886
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95425
Total number of batches                      ...     1534
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205709
Total number of batches                      ...     3260
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2286
UseSFitting                                  ... on

Time for X-Grid setup             =    4.418 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3870066088   0.000000000000 0.03957324  0.00042835  0.2249978 0.7000
  1  -1170.0464090462  -0.659402437364 0.03215737  0.00034254  0.1627910 0.7000
                               ***Turning on DIIS***
  2  -1170.4342999187  -0.387890872485 0.02371812  0.00022826  0.1209029 0.7000
  3  -1174.8309096053  -4.396609686611 0.05983923  0.00049951  0.0891435 0.0000
  4  -1170.9969898587   3.833919746517 0.00503786  0.00009379  0.0081865 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  -1171.25653975  -0.2595498881  0.001142  0.001142  0.002440  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22703932   0.0295004290  0.000423  0.000566  0.003045  0.000039
  7  -1171.22717096  -0.0001316440  0.000137  0.000311  0.000994  0.000015
  8  -1171.22719104  -0.0000200751  0.000045  0.000045  0.000350  0.000004
  9  -1171.22719234  -0.0000013073  0.000013  0.000014  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.756888200 Eh
New exchange energy                            =   -177.757044395 Eh
Exchange energy change after final integration =     -0.000156195 Eh
Total energy after final integration           =  -1171.227348537 Eh
Final COS-X integration done in                =    40.936 sec

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

Total Energy       :        -1171.22734854 Eh          -31870.71643 eV

Components:
Nuclear Repulsion  :         2880.78432360 Eh           78390.12672 eV
Electronic Energy  :        -4052.01167214 Eh         -110260.84315 eV
One Electron Energy:        -7314.33388295 Eh         -199033.14360 eV
Two Electron Energy:         3262.32221081 Eh           88772.30045 eV
Max COSX asymmetry :            0.00000473 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2342.67053047 Eh          -63747.30598 eV
Kinetic Energy     :         1171.44318194 Eh           31876.58956 eV
Virial Ratio       :            1.99981575


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

  Last Energy change         ...    2.1096e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0090e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5743e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.1189e-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     -11.221843      -305.3619 
   1   2.0000     -11.216752      -305.2233 
   2   2.0000     -11.214809      -305.1705 
   3   2.0000     -11.214706      -305.1677 
   4   2.0000     -11.212097      -305.0967 
   5   2.0000     -11.211546      -305.0817 
   6   2.0000     -11.211421      -305.0783 
   7   2.0000     -11.211367      -305.0768 
   8   2.0000     -11.210979      -305.0662 
   9   2.0000     -11.210357      -305.0493 
  10   2.0000     -11.210049      -305.0409 
  11   2.0000     -11.209371      -305.0225 
  12   2.0000     -11.208917      -305.0101 
  13   2.0000     -11.208674      -305.0035 
  14   2.0000     -11.207928      -304.9832 
  15   2.0000     -11.207187      -304.9631 
  16   2.0000     -11.207117      -304.9612 
  17   2.0000     -11.207063      -304.9597 
  18   2.0000     -11.205328      -304.9125 
  19   2.0000     -11.204041      -304.8774 
  20   2.0000     -11.203810      -304.8712 
  21   2.0000     -11.202722      -304.8416 
  22   2.0000     -11.200929      -304.7928 
  23   2.0000     -11.199261      -304.7474 
  24   2.0000     -11.198272      -304.7205 
  25   2.0000     -11.197003      -304.6860 
  26   2.0000     -11.193776      -304.5981 
  27   2.0000     -11.193633      -304.5942 
  28   2.0000     -11.191275      -304.5301 
  29   2.0000     -11.188926      -304.4661 
  30   2.0000      -1.124371       -30.5957 
  31   2.0000      -1.120158       -30.4811 
  32   2.0000      -1.114155       -30.3177 
  33   2.0000      -1.111296       -30.2399 
  34   2.0000      -1.107874       -30.1468 
  35   2.0000      -1.097779       -29.8721 
  36   2.0000      -0.981588       -26.7104 
  37   2.0000      -0.972139       -26.4533 
  38   2.0000      -0.966257       -26.2932 
  39   2.0000      -0.966139       -26.2900 
  40   2.0000      -0.961758       -26.1708 
  41   2.0000      -0.960189       -26.1281 
  42   2.0000      -0.958577       -26.0842 
  43   2.0000      -0.957966       -26.0676 
  44   2.0000      -0.955942       -26.0125 
  45   2.0000      -0.955263       -25.9940 
  46   2.0000      -0.953324       -25.9413 
  47   2.0000      -0.950951       -25.8767 
  48   2.0000      -0.780620       -21.2417 
  49   2.0000      -0.779859       -21.2210 
  50   2.0000      -0.778702       -21.1896 
  51   2.0000      -0.777890       -21.1675 
  52   2.0000      -0.776583       -21.1319 
  53   2.0000      -0.769151       -20.9297 
  54   2.0000      -0.766859       -20.8673 
  55   2.0000      -0.766216       -20.8498 
  56   2.0000      -0.765270       -20.8241 
  57   2.0000      -0.761228       -20.7141 
  58   2.0000      -0.759605       -20.6699 
  59   2.0000      -0.755009       -20.5448 
  60   2.0000      -0.668243       -18.1838 
  61   2.0000      -0.662759       -18.0346 
  62   2.0000      -0.656179       -17.8555 
  63   2.0000      -0.653084       -17.7713 
  64   2.0000      -0.651982       -17.7413 
  65   2.0000      -0.649809       -17.6822 
  66   2.0000      -0.644237       -17.5306 
  67   2.0000      -0.643412       -17.5081 
  68   2.0000      -0.641352       -17.4521 
  69   2.0000      -0.640709       -17.4346 
  70   2.0000      -0.639211       -17.3938 
  71   2.0000      -0.635209       -17.2849 
  72   2.0000      -0.591922       -16.1070 
  73   2.0000      -0.584108       -15.8944 
  74   2.0000      -0.578215       -15.7340 
  75   2.0000      -0.575566       -15.6620 
  76   2.0000      -0.574791       -15.6408 
  77   2.0000      -0.572537       -15.5795 
  78   2.0000      -0.572226       -15.5711 
  79   2.0000      -0.565691       -15.3932 
  80   2.0000      -0.563789       -15.3415 
  81   2.0000      -0.561930       -15.2909 
  82   2.0000      -0.556213       -15.1353 
  83   2.0000      -0.556041       -15.1306 
  84   2.0000      -0.493543       -13.4300 
  85   2.0000      -0.490696       -13.3525 
  86   2.0000      -0.489695       -13.3253 
  87   2.0000      -0.484585       -13.1862 
  88   2.0000      -0.484254       -13.1772 
  89   2.0000      -0.482343       -13.1252 
  90   2.0000      -0.480099       -13.0642 
  91   2.0000      -0.479924       -13.0594 
  92   2.0000      -0.477840       -13.0027 
  93   2.0000      -0.477717       -12.9993 
  94   2.0000      -0.473273       -12.8784 
  95   2.0000      -0.472936       -12.8693 
  96   2.0000      -0.468412       -12.7461 
  97   2.0000      -0.467766       -12.7286 
  98   2.0000      -0.467174       -12.7125 
  99   2.0000      -0.465740       -12.6734 
 100   2.0000      -0.462254       -12.5786 
 101   2.0000      -0.460609       -12.5338 
 102   2.0000      -0.459733       -12.5100 
 103   2.0000      -0.456988       -12.4353 
 104   2.0000      -0.455080       -12.3834 
 105   2.0000      -0.453128       -12.3303 
 106   2.0000      -0.452883       -12.3236 
 107   2.0000      -0.451820       -12.2946 
 108   2.0000      -0.449142       -12.2218 
 109   2.0000      -0.448800       -12.2125 
 110   2.0000      -0.446557       -12.1514 
 111   2.0000      -0.444076       -12.0839 
 112   2.0000      -0.442801       -12.0492 
 113   2.0000      -0.439067       -11.9476 
 114   2.0000      -0.437217       -11.8973 
 115   2.0000      -0.436153       -11.8683 
 116   2.0000      -0.435789       -11.8584 
 117   2.0000      -0.432310       -11.7637 
 118   2.0000      -0.428694       -11.6654 
 119   2.0000      -0.422275       -11.4907 
 120   0.0000       0.111406         3.0315 
 121   0.0000       0.123278         3.3546 
 122   0.0000       0.123775         3.3681 
 123   0.0000       0.134247         3.6530 
 124   0.0000       0.136946         3.7265 
 125   0.0000       0.141039         3.8379 
 126   0.0000       0.147495         4.0136 
 127   0.0000       0.150624         4.0987 
 128   0.0000       0.153094         4.1659 
 129   0.0000       0.153613         4.1800 
 130   0.0000       0.160337         4.3630 
 131   0.0000       0.163035         4.4364 
 132   0.0000       0.169554         4.6138 
 133   0.0000       0.170639         4.6433 
 134   0.0000       0.175235         4.7684 
 135   0.0000       0.175576         4.7777 
 136   0.0000       0.177486         4.8296 
 137   0.0000       0.182056         4.9540 
 138   0.0000       0.183447         4.9918 
 139   0.0000       0.187290         5.0964 
 140   0.0000       0.188747         5.1361 
 141   0.0000       0.195620         5.3231 
 142   0.0000       0.195824         5.3286 
 143   0.0000       0.196483         5.3466 
 144   0.0000       0.200140         5.4461 
 145   0.0000       0.200790         5.4638 
 146   0.0000       0.203992         5.5509 
 147   0.0000       0.205652         5.5961 
 148   0.0000       0.208360         5.6698 
 149   0.0000       0.213590         5.8121 
 150   0.0000       0.215746         5.8707 
 151   0.0000       0.216382         5.8881 
 152   0.0000       0.218368         5.9421 
 153   0.0000       0.222996         6.0680 
 154   0.0000       0.225462         6.1351 
 155   0.0000       0.229540         6.2461 
 156   0.0000       0.232015         6.3134 
 157   0.0000       0.236275         6.4294 
 158   0.0000       0.239663         6.5216 
 159   0.0000       0.245171         6.6714 
 160   0.0000       0.247728         6.7410 
 161   0.0000       0.252188         6.8624 
 162   0.0000       0.257352         7.0029 
 163   0.0000       0.258874         7.0443 
 164   0.0000       0.261657         7.1200 
 165   0.0000       0.263848         7.1797 
 166   0.0000       0.265828         7.2335 
 167   0.0000       0.266722         7.2579 
 168   0.0000       0.270542         7.3618 
 169   0.0000       0.275784         7.5045 
 170   0.0000       0.277932         7.5629 
 171   0.0000       0.279184         7.5970 
 172   0.0000       0.281368         7.6564 
 173   0.0000       0.283517         7.7149 
 174   0.0000       0.284734         7.7480 
 175   0.0000       0.286396         7.7932 
 176   0.0000       0.290059         7.8929 
 177   0.0000       0.290776         7.9124 
 178   0.0000       0.292406         7.9568 
 179   0.0000       0.292757         7.9663 
 180   0.0000       0.294697         8.0191 
 181   0.0000       0.296500         8.0682 
 182   0.0000       0.297638         8.0992 
 183   0.0000       0.300289         8.1713 
 184   0.0000       0.303671         8.2633 
 185   0.0000       0.306197         8.3320 
 186   0.0000       0.308747         8.4014 
 187   0.0000       0.313364         8.5271 
 188   0.0000       0.315642         8.5891 
 189   0.0000       0.317029         8.6268 
 190   0.0000       0.321375         8.7450 
 191   0.0000       0.325095         8.8463 
 192   0.0000       0.326895         8.8953 
 193   0.0000       0.329898         8.9770 
 194   0.0000       0.331383         9.0174 
 195   0.0000       0.335068         9.1177 
 196   0.0000       0.335760         9.1365 
 197   0.0000       0.338053         9.1989 
 198   0.0000       0.342547         9.3212 
 199   0.0000       0.344288         9.3686 
 200   0.0000       0.346473         9.4280 
 201   0.0000       0.349733         9.5167 
 202   0.0000       0.352287         9.5862 
 203   0.0000       0.353526         9.6199 
 204   0.0000       0.355583         9.6759 
 205   0.0000       0.359179         9.7738 
 206   0.0000       0.363658         9.8956 
 207   0.0000       0.369507        10.0548 
 208   0.0000       0.373376        10.1601 
 209   0.0000       0.378597        10.3021 
 210   0.0000       0.380632        10.3575 
 211   0.0000       0.382386        10.4052 
 212   0.0000       0.382887        10.4189 
 213   0.0000       0.387205        10.5364 
 214   0.0000       0.389274        10.5927 
 215   0.0000       0.391995        10.6667 
 216   0.0000       0.395359        10.7583 
 217   0.0000       0.403570        10.9817 
 218   0.0000       0.407168        11.0796 
 219   0.0000       0.410140        11.1605 
 220   0.0000       0.413321        11.2470 
 221   0.0000       0.418879        11.3983 
 222   0.0000       0.420403        11.4397 
 223   0.0000       0.423851        11.5336 
 224   0.0000       0.424167        11.5422 
 225   0.0000       0.427025        11.6199 
 226   0.0000       0.432063        11.7570 
 227   0.0000       0.432682        11.7739 
 228   0.0000       0.438327        11.9275 
 229   0.0000       0.440758        11.9936 
 230   0.0000       0.443031        12.0555 
 231   0.0000       0.445219        12.1150 
 232   0.0000       0.452544        12.3144 
 233   0.0000       0.454296        12.3620 
 234   0.0000       0.461152        12.5486 
 235   0.0000       0.464303        12.6343 
 236   0.0000       0.467665        12.7258 
 237   0.0000       0.470483        12.8025 
 238   0.0000       0.477250        12.9866 
 239   0.0000       0.480974        13.0880 
 240   0.0000       0.488999        13.3063 
 241   0.0000       0.492061        13.3897 
 242   0.0000       0.499798        13.6002 
 243   0.0000       0.503179        13.6922 
 244   0.0000       0.507967        13.8225 
 245   0.0000       0.511303        13.9133 
 246   0.0000       0.512600        13.9486 
 247   0.0000       0.515764        14.0347 
 248   0.0000       0.520001        14.1499 
 249   0.0000       0.522921        14.2294 
 250   0.0000       0.525197        14.2913 
 251   0.0000       0.527973        14.3669 
 252   0.0000       0.529875        14.4186 
 253   0.0000       0.532110        14.4794 
 254   0.0000       0.535317        14.5667 
 255   0.0000       0.537601        14.6289 
 256   0.0000       0.539607        14.6834 
 257   0.0000       0.542073        14.7506 
 258   0.0000       0.543775        14.7969 
 259   0.0000       0.549255        14.9460 
 260   0.0000       0.552847        15.0437 
 261   0.0000       0.555441        15.1143 
 262   0.0000       0.559446        15.2233 
 263   0.0000       0.559899        15.2356 
 264   0.0000       0.560804        15.2602 
 265   0.0000       0.561905        15.2902 
 266   0.0000       0.566112        15.4047 
 267   0.0000       0.569010        15.4836 
 268   0.0000       0.569076        15.4853 
 269   0.0000       0.577104        15.7038 
 270   0.0000       0.578013        15.7285 
 271   0.0000       0.579630        15.7725 
 272   0.0000       0.582174        15.8418 
 273   0.0000       0.583803        15.8861 
 274   0.0000       0.586164        15.9503 
 275   0.0000       0.588374        16.0105 
 276   0.0000       0.589705        16.0467 
 277   0.0000       0.590492        16.0681 
 278   0.0000       0.592710        16.1284 
 279   0.0000       0.595075        16.1928 
 280   0.0000       0.597727        16.2650 
 281   0.0000       0.599663        16.3177 
 282   0.0000       0.601324        16.3629 
 283   0.0000       0.603148        16.4125 
 284   0.0000       0.603317        16.4171 
 285   0.0000       0.604902        16.4602 
 286   0.0000       0.606088        16.4925 
 287   0.0000       0.607866        16.5409 
 288   0.0000       0.610924        16.6241 
 289   0.0000       0.612114        16.6565 
 290   0.0000       0.614468        16.7205 
 291   0.0000       0.618335        16.8257 
 292   0.0000       0.618965        16.8429 
 293   0.0000       0.620931        16.8964 
 294   0.0000       0.625708        17.0264 
 295   0.0000       0.626307        17.0427 
 296   0.0000       0.628329        17.0977 
 297   0.0000       0.629590        17.1320 
 298   0.0000       0.630639        17.1606 
 299   0.0000       0.633805        17.2467 
 300   0.0000       0.635603        17.2956 
 301   0.0000       0.637043        17.3348 
 302   0.0000       0.639493        17.4015 
 303   0.0000       0.640424        17.4268 
 304   0.0000       0.642485        17.4829 
 305   0.0000       0.644985        17.5509 
 306   0.0000       0.647764        17.6266 
 307   0.0000       0.649757        17.6808 
 308   0.0000       0.652562        17.7571 
 309   0.0000       0.655120        17.8267 
 310   0.0000       0.657209        17.8836 
 311   0.0000       0.659928        17.9575 
 312   0.0000       0.662531        18.0284 
 313   0.0000       0.665529        18.1100 
 314   0.0000       0.667690        18.1688 
 315   0.0000       0.670796        18.2533 
 316   0.0000       0.671471        18.2717 
 317   0.0000       0.674102        18.3432 
 318   0.0000       0.675042        18.3688 
 319   0.0000       0.682419        18.5696 
 320   0.0000       0.683588        18.6014 
 321   0.0000       0.686430        18.6787 
 322   0.0000       0.691600        18.8194 
 323   0.0000       0.692900        18.8548 
 324   0.0000       0.695887        18.9360 
 325   0.0000       0.697684        18.9850 
 326   0.0000       0.700754        19.0685 
 327   0.0000       0.702269        19.1097 
 328   0.0000       0.703036        19.1306 
 329   0.0000       0.709022        19.2935 
 330   0.0000       0.711351        19.3569 
 331   0.0000       0.714674        19.4473 
 332   0.0000       0.715562        19.4714 
 333   0.0000       0.717692        19.5294 
 334   0.0000       0.723432        19.6856 
 335   0.0000       0.725462        19.7408 
 336   0.0000       0.726947        19.7812 
 337   0.0000       0.730775        19.8854 
 338   0.0000       0.733983        19.9727 
 339   0.0000       0.738592        20.0981 
 340   0.0000       0.742409        20.2020 
 341   0.0000       0.744374        20.2555 
 342   0.0000       0.745447        20.2847 
 343   0.0000       0.747290        20.3348 
 344   0.0000       0.750117        20.4117 
 345   0.0000       0.753302        20.4984 
 346   0.0000       0.755451        20.5569 
 347   0.0000       0.759579        20.6692 
 348   0.0000       0.762327        20.7440 
 349   0.0000       0.767781        20.8924 
 350   0.0000       0.770043        20.9539 
 351   0.0000       0.771917        21.0049 
 352   0.0000       0.776558        21.1312 
 353   0.0000       0.781517        21.2662 
 354   0.0000       0.784750        21.3541 
 355   0.0000       0.788177        21.4474 
 356   0.0000       0.793265        21.5858 
 357   0.0000       0.801247        21.8030 
 358   0.0000       0.807235        21.9660 
 359   0.0000       0.812511        22.1095 
 360   0.0000       0.815675        22.1956 
 361   0.0000       0.822151        22.3719 
 362   0.0000       0.824021        22.4228 
 363   0.0000       0.830028        22.5862 
 364   0.0000       0.832896        22.6643 
 365   0.0000       0.834598        22.7106 
 366   0.0000       0.847837        23.0708 
 367   0.0000       0.850958        23.1557 
 368   0.0000       0.851748        23.1772 
 369   0.0000       0.863968        23.5098 
 370   0.0000       0.869172        23.6514 
 371   0.0000       0.872217        23.7342 
 372   0.0000       0.874011        23.7830 
 373   0.0000       0.878244        23.8982 
 374   0.0000       0.880688        23.9647 
 375   0.0000       0.885062        24.0838 
 376   0.0000       0.885419        24.0935 
 377   0.0000       0.887580        24.1523 
 378   0.0000       0.894604        24.3434 
 379   0.0000       0.896897        24.4058 
 380   0.0000       0.899643        24.4805 
 381   0.0000       0.904946        24.6248 
 382   0.0000       0.907271        24.6881 
 383   0.0000       0.919172        25.0119 
 384   0.0000       0.922845        25.1119 
 385   0.0000       0.929351        25.2889 
 386   0.0000       0.937854        25.5203 
 387   0.0000       0.941255        25.6128 
 388   0.0000       0.946473        25.7548 
 389   0.0000       0.950400        25.8617 
 390   0.0000       0.958543        26.0833 
 391   0.0000       0.965195        26.2643 
 392   0.0000       0.967425        26.3250 
 393   0.0000       0.988927        26.9101 
 394   0.0000       1.000331        27.2204 
 395   0.0000       1.004710        27.3396 
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 1028   0.0000       3.855645       104.9174 
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 1054   0.0000       4.005416       108.9929 
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 1056   0.0000       4.016947       109.3067 
 1057   0.0000       4.018387       109.3459 
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 1067   0.0000       4.085437       111.1704 
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 1077   0.0000       4.153349       113.0184 
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 1080   0.0000       4.171924       113.5238 
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 1084   0.0000       4.196026       114.1797 
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 1086   0.0000       4.207242       114.4849 
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 1089   0.0000       4.217443       114.7625 
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 1091   0.0000       4.230556       115.1193 
 1092   0.0000       4.234227       115.2192 
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 1127   0.0000       4.400331       119.7391 
 1128   0.0000       4.409592       119.9911 
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 1133   0.0000       4.430430       120.5581 
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 1135   0.0000       4.437772       120.7579 
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 1147   0.0000       4.543137       123.6250 
 1148   0.0000       4.545159       123.6801 
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 1150   0.0000       4.557171       124.0069 
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 1158   0.0000       4.591626       124.9445 
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 1160   0.0000       4.611403       125.4827 
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 1168   0.0000       4.660348       126.8145 
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 1174   0.0000       4.704319       128.0110 
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 1179   0.0000       4.743825       129.0860 
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 1186   0.0000       4.788686       130.3068 
 1187   0.0000       4.794367       130.4614 
 1188   0.0000       4.799079       130.5896 
 1189   0.0000       4.809042       130.8607 
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 1195   0.0000       4.866522       132.4248 
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 1197   0.0000       4.877665       132.7280 
 1198   0.0000       4.880364       132.8014 
 1199   0.0000       4.882014       132.8464 
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 1204   0.0000       4.920458       133.8925 
 1205   0.0000       4.921517       133.9213 
 1206   0.0000       4.923474       133.9745 
 1207   0.0000       4.956602       134.8760 
 1208   0.0000       5.023969       136.7092 
 1209   0.0000       5.028439       136.8308 
 1210   0.0000       5.035378       137.0196 
 1211   0.0000       5.042019       137.2003 
 1212   0.0000       5.066877       137.8767 
 1213   0.0000       5.073611       138.0600 
 1214   0.0000       5.080146       138.2378 
 1215   0.0000       5.103496       138.8732 
 1216   0.0000       5.133337       139.6852 
 1217   0.0000       5.136846       139.7807 
 1218   0.0000       5.150236       140.1450 
 1219   0.0000       5.156022       140.3025 
 1220   0.0000       5.166015       140.5744 
 1221   0.0000       5.173757       140.7851 
 1222   0.0000       5.196853       141.4136 
 1223   0.0000       5.211916       141.8234 
 1224   0.0000       5.212058       141.8273 
 1225   0.0000       5.228950       142.2870 
 1226   0.0000       5.229822       142.3107 
 1227   0.0000       5.231562       142.3580 
 1228   0.0000       5.233736       142.4172 
 1229   0.0000       5.242679       142.6605 
 1230   0.0000       5.256136       143.0267 
 1231   0.0000       5.258402       143.0884 
 1232   0.0000       5.266165       143.2996 
 1233   0.0000       5.267442       143.3344 
 1234   0.0000       5.273313       143.4941 
 1235   0.0000       5.282773       143.7516 
 1236   0.0000       5.294592       144.0732 
 1237   0.0000       5.298680       144.1844 
 1238   0.0000       5.305373       144.3665 
 1239   0.0000       5.309331       144.4742 
 1240   0.0000       5.326721       144.9475 
 1241   0.0000       5.329587       145.0254 
 1242   0.0000       5.330588       145.0527 
 1243   0.0000       5.333718       145.1378 
 1244   0.0000       5.341998       145.3632 
 1245   0.0000       5.345380       145.4552 
 1246   0.0000       5.356951       145.7701 
 1247   0.0000       5.375371       146.2713 
 1248   0.0000       5.386973       146.5870 
 1249   0.0000       5.387647       146.6053 
 1250   0.0000       5.393366       146.7609 
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 1252   0.0000       5.410360       147.2234 
 1253   0.0000       5.424393       147.6052 
 1254   0.0000       5.428716       147.7229 
 1255   0.0000       5.436673       147.9394 
 1256   0.0000       5.438770       147.9965 
 1257   0.0000       5.469329       148.8280 
 1258   0.0000       5.475307       148.9907 
 1259   0.0000       5.494875       149.5231 
 1260   0.0000      23.274820       633.3401 
 1261   0.0000      23.339813       635.1086 
 1262   0.0000      23.358515       635.6175 
 1263   0.0000      23.373291       636.0196 
 1264   0.0000      23.389702       636.4662 
 1265   0.0000      23.415527       637.1689 
 1266   0.0000      23.561543       641.1422 
 1267   0.0000      23.586091       641.8102 
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 1269   0.0000      23.600793       642.2102 
 1270   0.0000      23.607546       642.3940 
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 1272   0.0000      23.633677       643.1050 
 1273   0.0000      23.637808       643.2174 
 1274   0.0000      23.647777       643.4887 
 1275   0.0000      23.652875       643.6274 
 1276   0.0000      23.657109       643.7427 
 1277   0.0000      23.669475       644.0792 
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 1279   0.0000      23.695525       644.7880 
 1280   0.0000      23.728562       645.6870 
 1281   0.0000      23.731111       645.7564 
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 1283   0.0000      23.751848       646.3206 
 1284   0.0000      23.753457       646.3644 
 1285   0.0000      23.772800       646.8908 
 1286   0.0000      23.794080       647.4698 
 1287   0.0000      23.799367       647.6137 
 1288   0.0000      23.822920       648.2546 
 1289   0.0000      23.838325       648.6738 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.198396
   1 C :   -0.162705
   2 C :   -0.139740
   3 C :   -0.208196
   4 C :   -0.049302
   5 H :    0.075930
   6 H :    0.083122
   7 H :    0.081727
   8 H :    0.082111
   9 H :    0.073613
  10 H :    0.080965
  11 H :    0.078867
  12 H :    0.074749
  13 H :    0.087856
  14 H :    0.034960
  15 C :   -0.187754
  16 C :   -0.127577
  17 C :   -0.197498
  18 C :   -0.115065
  19 C :   -0.191527
  20 H :    0.086553
  21 H :    0.069857
  22 H :    0.075300
  23 H :    0.087542
  24 H :    0.079152
  25 H :    0.094185
  26 H :    0.082490
  27 H :    0.084520
  28 H :    0.069263
  29 H :    0.090953
  30 C :   -0.178287
  31 C :   -0.153542
  32 C :   -0.137784
  33 C :   -0.213572
  34 C :   -0.133650
  35 H :    0.070721
  36 H :    0.084161
  37 H :    0.071246
  38 H :    0.094604
  39 H :    0.083129
  40 H :    0.081513
  41 H :    0.078729
  42 H :    0.091720
  43 H :    0.062635
  44 H :    0.099680
  45 C :   -0.192683
  46 C :   -0.127493
  47 C :   -0.199862
  48 C :   -0.182615
  49 C :   -0.153335
  50 H :    0.092327
  51 H :    0.068236
  52 H :    0.081941
  53 H :    0.081794
  54 H :    0.091610
  55 H :    0.084294
  56 H :    0.080013
  57 H :    0.101597
  58 H :    0.097866
  59 H :    0.079900
  60 C :   -0.087080
  61 C :   -0.151865
  62 C :   -0.155840
  63 C :   -0.118872
  64 C :   -0.210239
  65 H :    0.030039
  66 H :    0.069846
  67 H :    0.100394
  68 H :    0.070456
  69 H :    0.071565
  70 H :    0.077523
  71 H :    0.069838
  72 H :    0.072640
  73 H :    0.075705
  74 H :    0.080323
  75 C :   -0.165394
  76 C :   -0.190349
  77 C :   -0.154781
  78 C :   -0.179944
  79 C :   -0.092563
  80 H :    0.092526
  81 H :    0.072150
  82 H :    0.082235
  83 H :    0.082224
  84 H :    0.073457
  85 H :    0.087663
  86 H :    0.082579
  87 H :    0.081615
  88 H :    0.057940
  89 H :    0.075365
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235024
   1 C :   -0.232622
   2 C :   -0.249371
   3 C :   -0.272913
   4 C :   -0.254976
   5 H :    0.119001
   6 H :    0.121938
   7 H :    0.122130
   8 H :    0.123629
   9 H :    0.122310
  10 H :    0.132709
  11 H :    0.129039
  12 H :    0.124914
  13 H :    0.128391
  14 H :    0.125875
  15 C :   -0.272163
  16 C :   -0.257757
  17 C :   -0.221395
  18 C :   -0.223056
  19 C :   -0.258224
  20 H :    0.124508
  21 H :    0.128475
  22 H :    0.135795
  23 H :    0.125436
  24 H :    0.117899
  25 H :    0.111281
  26 H :    0.120752
  27 H :    0.123798
  28 H :    0.122770
  29 H :    0.121808
  30 C :   -0.247083
  31 C :   -0.232068
  32 C :   -0.238011
  33 C :   -0.251266
  34 C :   -0.233322
  35 H :    0.117628
  36 H :    0.112585
  37 H :    0.120935
  38 H :    0.114780
  39 H :    0.121048
  40 H :    0.132426
  41 H :    0.127007
  42 H :    0.113678
  43 H :    0.124561
  44 H :    0.115307
  45 C :   -0.254404
  46 C :   -0.230847
  47 C :   -0.227783
  48 C :   -0.234129
  49 C :   -0.242510
  50 H :    0.115974
  51 H :    0.122383
  52 H :    0.116598
  53 H :    0.123836
  54 H :    0.113758
  55 H :    0.119555
  56 H :    0.120794
  57 H :    0.107851
  58 H :    0.119588
  59 H :    0.128591
  60 C :   -0.254712
  61 C :   -0.216595
  62 C :   -0.245041
  63 C :   -0.252886
  64 C :   -0.240186
  65 H :    0.121230
  66 H :    0.119602
  67 H :    0.115750
  68 H :    0.129287
  69 H :    0.122379
  70 H :    0.116832
  71 H :    0.125231
  72 H :    0.117460
  73 H :    0.120652
  74 H :    0.115847
  75 C :   -0.241980
  76 C :   -0.249722
  77 C :   -0.231510
  78 C :   -0.230339
  79 C :   -0.230546
  80 H :    0.122849
  81 H :    0.126060
  82 H :    0.116747
  83 H :    0.128467
  84 H :    0.120502
  85 H :    0.115153
  86 H :    0.104146
  87 H :    0.116306
  88 H :    0.113633
  89 H :    0.122972

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769719  s :     2.769719
      pz      :     1.003734  p :     3.020250
      px      :     1.008217
      py      :     1.008300
      dz2     :     0.073822  d :     0.402991
      dxz     :     0.062934
      dyz     :     0.102428
      dx2y2   :     0.070092
      dxy     :     0.093716
      f0      :     0.005195  f :     0.042063
      f+1     :     0.006537
      f-1     :     0.005297
      f+2     :     0.006678
      f-2     :     0.005819
      f+3     :     0.004779
      f-3     :     0.007759
  1 C s       :     2.783406  s :     2.783406
      pz      :     1.001912  p :     3.020039
      px      :     1.016519
      py      :     1.001608
      dz2     :     0.077313  d :     0.389274
      dxz     :     0.107189
      dyz     :     0.044880
      dx2y2   :     0.098311
      dxy     :     0.061581
      f0      :     0.005231  f :     0.039903
      f+1     :     0.006559
      f-1     :     0.005042
      f+2     :     0.005738
      f-2     :     0.005195
      f+3     :     0.004985
      f-3     :     0.007153
  2 C s       :     2.764522  s :     2.764522
      pz      :     1.004886  p :     3.012752
      px      :     1.000172
      py      :     1.007694
      dz2     :     0.092161  d :     0.426767
      dxz     :     0.063648
      dyz     :     0.062675
      dx2y2   :     0.088544
      dxy     :     0.119739
      f0      :     0.005715  f :     0.045330
      f+1     :     0.002663
      f-1     :     0.005909
      f+2     :     0.007575
      f-2     :     0.006728
      f+3     :     0.010145
      f-3     :     0.006596
  3 C s       :     2.747073  s :     2.747073
      pz      :     1.014759  p :     3.015235
      px      :     0.997277
      py      :     1.003199
      dz2     :     0.091504  d :     0.462874
      dxz     :     0.065803
      dyz     :     0.129368
      dx2y2   :     0.104910
      dxy     :     0.071288
      f0      :     0.007700  f :     0.047731
      f+1     :     0.004712
      f-1     :     0.008900
      f+2     :     0.005943
      f-2     :     0.007588
      f+3     :     0.007670
      f-3     :     0.005218
  4 C s       :     2.752604  s :     2.752604
      pz      :     1.007349  p :     3.018377
      px      :     1.016201
      py      :     0.994828
      dz2     :     0.085704  d :     0.436873
      dxz     :     0.109295
      dyz     :     0.073310
      dx2y2   :     0.088720
      dxy     :     0.079845
      f0      :     0.006547  f :     0.047122
      f+1     :     0.007950
      f-1     :     0.006003
      f+2     :     0.004914
      f-2     :     0.009722
      f+3     :     0.008000
      f-3     :     0.003987
  5 H s       :     0.821163  s :     0.821163
      pz      :     0.024744  p :     0.059836
      px      :     0.013141
      py      :     0.021950
  6 H s       :     0.820368  s :     0.820368
      pz      :     0.012352  p :     0.057694
      px      :     0.026509
      py      :     0.018833
  7 H s       :     0.820883  s :     0.820883
      pz      :     0.025142  p :     0.056987
      px      :     0.019563
      py      :     0.012282
  8 H s       :     0.821980  s :     0.821980
      pz      :     0.012822  p :     0.054391
      px      :     0.010654
      py      :     0.030916
  9 H s       :     0.815538  s :     0.815538
      pz      :     0.034197  p :     0.062152
      px      :     0.013928
      py      :     0.014026
 10 H s       :     0.820113  s :     0.820113
      pz      :     0.012053  p :     0.047178
      px      :     0.016000
      py      :     0.019125
 11 H s       :     0.814583  s :     0.814583
      pz      :     0.021058  p :     0.056377
      px      :     0.013553
      py      :     0.021766
 12 H s       :     0.816862  s :     0.816862
      pz      :     0.013063  p :     0.058223
      px      :     0.031586
      py      :     0.013573
 13 H s       :     0.818826  s :     0.818826
      pz      :     0.011757  p :     0.052783
      px      :     0.012451
      py      :     0.028576
 14 H s       :     0.815243  s :     0.815243
      pz      :     0.025307  p :     0.058882
      px      :     0.018082
      py      :     0.015493
 15 C s       :     2.758247  s :     2.758247
      pz      :     1.021245  p :     3.020750
      px      :     0.990505
      py      :     1.009000
      dz2     :     0.114203  d :     0.446134
      dxz     :     0.102382
      dyz     :     0.076906
      dx2y2   :     0.044553
      dxy     :     0.108090
      f0      :     0.010502  f :     0.047031
      f+1     :     0.006515
      f-1     :     0.005984
      f+2     :     0.009102
      f-2     :     0.006743
      f+3     :     0.004393
      f-3     :     0.003791
 16 C s       :     2.764595  s :     2.764595
      pz      :     1.008592  p :     3.018307
      px      :     1.000511
      py      :     1.009204
      dz2     :     0.100312  d :     0.428610
      dxz     :     0.085500
      dyz     :     0.075036
      dx2y2   :     0.072975
      dxy     :     0.094787
      f0      :     0.006111  f :     0.046246
      f+1     :     0.008389
      f-1     :     0.006488
      f+2     :     0.009161
      f-2     :     0.004186
      f+3     :     0.008148
      f-3     :     0.003762
 17 C s       :     2.781748  s :     2.781748
      pz      :     0.986599  p :     3.031599
      px      :     1.010735
      py      :     1.034265
      dz2     :     0.085478  d :     0.371349
      dxz     :     0.097728
      dyz     :     0.048814
      dx2y2   :     0.073081
      dxy     :     0.066249
      f0      :     0.006080  f :     0.036699
      f+1     :     0.006816
      f-1     :     0.005636
      f+2     :     0.003450
      f-2     :     0.005187
      f+3     :     0.003418
      f-3     :     0.006113
 18 C s       :     2.781521  s :     2.781521
      pz      :     0.982604  p :     3.023974
      px      :     1.018009
      py      :     1.023361
      dz2     :     0.084539  d :     0.378339
      dxz     :     0.070417
      dyz     :     0.085719
      dx2y2   :     0.068822
      dxy     :     0.068842
      f0      :     0.006465  f :     0.039222
      f+1     :     0.007684
      f-1     :     0.003999
      f+2     :     0.006073
      f-2     :     0.004496
      f+3     :     0.005098
      f-3     :     0.005407
 19 C s       :     2.769957  s :     2.769957
      pz      :     0.994612  p :     3.025785
      px      :     1.017236
      py      :     1.013937
      dz2     :     0.086296  d :     0.419094
      dxz     :     0.100442
      dyz     :     0.067243
      dx2y2   :     0.093208
      dxy     :     0.071906
      f0      :     0.006206  f :     0.043388
      f+1     :     0.007931
      f-1     :     0.004938
      f+2     :     0.003571
      f-2     :     0.008975
      f+3     :     0.007038
      f-3     :     0.004728
 20 H s       :     0.821159  s :     0.821159
      pz      :     0.011457  p :     0.054333
      px      :     0.017183
      py      :     0.025694
 21 H s       :     0.814005  s :     0.814005
      pz      :     0.013617  p :     0.057520
      px      :     0.022284
      py      :     0.021619
 22 H s       :     0.809933  s :     0.809933
      pz      :     0.011425  p :     0.054272
      px      :     0.017402
      py      :     0.025445
 23 H s       :     0.819536  s :     0.819536
      pz      :     0.026732  p :     0.055028
      px      :     0.011019
      py      :     0.017276
 24 H s       :     0.822071  s :     0.822071
      pz      :     0.013340  p :     0.060030
      px      :     0.013494
      py      :     0.033196
 25 H s       :     0.824411  s :     0.824411
      pz      :     0.020615  p :     0.064308
      px      :     0.024247
      py      :     0.019447
 26 H s       :     0.816740  s :     0.816740
      pz      :     0.019621  p :     0.062508
      px      :     0.014266
      py      :     0.028621
 27 H s       :     0.817352  s :     0.817352
      pz      :     0.013143  p :     0.058850
      px      :     0.025676
      py      :     0.020031
 28 H s       :     0.819133  s :     0.819133
      pz      :     0.025325  p :     0.058097
      px      :     0.015995
      py      :     0.016777
 29 H s       :     0.823799  s :     0.823799
      pz      :     0.013435  p :     0.054394
      px      :     0.011171
      py      :     0.029788
 30 C s       :     2.777595  s :     2.777595
      pz      :     1.011284  p :     3.020908
      px      :     1.009675
      py      :     0.999949
      dz2     :     0.091124  d :     0.409960
      dxz     :     0.043307
      dyz     :     0.104233
      dx2y2   :     0.099349
      dxy     :     0.071947
      f0      :     0.004955  f :     0.038621
      f+1     :     0.005182
      f-1     :     0.006213
      f+2     :     0.005776
      f-2     :     0.005186
      f+3     :     0.006544
      f-3     :     0.004765
 31 C s       :     2.776398  s :     2.776398
      pz      :     1.019462  p :     3.027717
      px      :     1.004817
      py      :     1.003439
      dz2     :     0.053391  d :     0.389063
      dxz     :     0.077888
      dyz     :     0.078322
      dx2y2   :     0.088199
      dxy     :     0.091264
      f0      :     0.003924  f :     0.038890
      f+1     :     0.004135
      f-1     :     0.003293
      f+2     :     0.005892
      f-2     :     0.005535
      f+3     :     0.006453
      f-3     :     0.009658
 32 C s       :     2.776782  s :     2.776782
      pz      :     1.005838  p :     3.016798
      px      :     0.997864
      py      :     1.013096
      dz2     :     0.064034  d :     0.402606
      dxz     :     0.098328
      dyz     :     0.076102
      dx2y2   :     0.097448
      dxy     :     0.066694
      f0      :     0.004835  f :     0.041825
      f+1     :     0.006196
      f-1     :     0.005495
      f+2     :     0.006252
      f-2     :     0.004568
      f+3     :     0.006406
      f-3     :     0.008074
 33 C s       :     2.759402  s :     2.759402
      pz      :     1.008551  p :     3.034356
      px      :     1.011325
      py      :     1.014479
      dz2     :     0.097806  d :     0.414616
      dxz     :     0.047100
      dyz     :     0.080328
      dx2y2   :     0.088589
      dxy     :     0.100794
      f0      :     0.004393  f :     0.042893
      f+1     :     0.003938
      f-1     :     0.007776
      f+2     :     0.005823
      f-2     :     0.007296
      f+3     :     0.005815
      f-3     :     0.007851
 34 C s       :     2.771075  s :     2.771075
      pz      :     1.010955  p :     3.028147
      px      :     1.007473
      py      :     1.009719
      dz2     :     0.085237  d :     0.393264
      dxz     :     0.103577
      dyz     :     0.042323
      dx2y2   :     0.098525
      dxy     :     0.063602
      f0      :     0.005252  f :     0.040836
      f+1     :     0.005976
      f-1     :     0.005618
      f+2     :     0.004440
      f-2     :     0.008150
      f+3     :     0.006390
      f-3     :     0.005011
 35 H s       :     0.823819  s :     0.823819
      pz      :     0.025994  p :     0.058554
      px      :     0.015029
      py      :     0.017530
 36 H s       :     0.826786  s :     0.826786
      pz      :     0.013711  p :     0.060629
      px      :     0.032957
      py      :     0.013961
 37 H s       :     0.819133  s :     0.819133
      pz      :     0.022277  p :     0.059932
      px      :     0.020446
      py      :     0.017209
 38 H s       :     0.823043  s :     0.823043
      pz      :     0.032219  p :     0.062177
      px      :     0.013854
      py      :     0.016105
 39 H s       :     0.816287  s :     0.816287
      pz      :     0.018733  p :     0.062665
      px      :     0.014356
      py      :     0.029576
 40 H s       :     0.817840  s :     0.817840
      pz      :     0.023516  p :     0.049734
      px      :     0.016685
      py      :     0.009533
 41 H s       :     0.815377  s :     0.815377
      pz      :     0.029444  p :     0.057616
      px      :     0.012518
      py      :     0.015654
 42 H s       :     0.820726  s :     0.820726
      pz      :     0.015744  p :     0.065595
      px      :     0.031713
      py      :     0.018138
 43 H s       :     0.818512  s :     0.818512
      pz      :     0.025353  p :     0.056928
      px      :     0.019075
      py      :     0.012500
 44 H s       :     0.821930  s :     0.821930
      pz      :     0.014353  p :     0.062763
      px      :     0.013362
      py      :     0.035048
 45 C s       :     2.774049  s :     2.774049
      pz      :     1.000400  p :     3.032100
      px      :     1.025693
      py      :     1.006007
      dz2     :     0.075658  d :     0.407300
      dxz     :     0.099094
      dyz     :     0.091937
      dx2y2   :     0.061262
      dxy     :     0.079348
      f0      :     0.009246  f :     0.040956
      f+1     :     0.004027
      f-1     :     0.006361
      f+2     :     0.006575
      f-2     :     0.004961
      f+3     :     0.004589
      f-3     :     0.005197
 46 C s       :     2.777794  s :     2.777794
      pz      :     0.995088  p :     3.029804
      px      :     1.025356
      py      :     1.009360
      dz2     :     0.072655  d :     0.384558
      dxz     :     0.074509
      dyz     :     0.097425
      dx2y2   :     0.068117
      dxy     :     0.071852
      f0      :     0.007829  f :     0.038690
      f+1     :     0.003398
      f-1     :     0.006199
      f+2     :     0.005193
      f-2     :     0.005971
      f+3     :     0.005617
      f-3     :     0.004484
 47 C s       :     2.787717  s :     2.787717
      pz      :     0.997646  p :     3.032861
      px      :     1.035843
      py      :     0.999372
      dz2     :     0.097731  d :     0.371031
      dxz     :     0.053025
      dyz     :     0.086423
      dx2y2   :     0.030382
      dxy     :     0.103471
      f0      :     0.005028  f :     0.036174
      f+1     :     0.006173
      f-1     :     0.008180
      f+2     :     0.005419
      f-2     :     0.004420
      f+3     :     0.002158
      f-3     :     0.004795
 48 C s       :     2.780618  s :     2.780618
      pz      :     1.003358  p :     3.039741
      px      :     1.037815
      py      :     0.998568
      dz2     :     0.057877  d :     0.377040
      dxz     :     0.091120
      dyz     :     0.095855
      dx2y2   :     0.075624
      dxy     :     0.056564
      f0      :     0.004959  f :     0.036729
      f+1     :     0.002585
      f-1     :     0.009848
      f+2     :     0.005206
      f-2     :     0.004767
      f+3     :     0.004763
      f-3     :     0.004602
 49 C s       :     2.790455  s :     2.790455
      pz      :     1.005896  p :     3.019945
      px      :     1.016721
      py      :     0.997328
      dz2     :     0.105785  d :     0.393948
      dxz     :     0.059431
      dyz     :     0.102160
      dx2y2   :     0.082187
      dxy     :     0.044384
      f0      :     0.006698  f :     0.038162
      f+1     :     0.007248
      f-1     :     0.007299
      f+2     :     0.005120
      f-2     :     0.005746
      f+3     :     0.004352
      f-3     :     0.001698
 50 H s       :     0.821723  s :     0.821723
      pz      :     0.022269  p :     0.062303
      px      :     0.025652
      py      :     0.014382
 51 H s       :     0.825388  s :     0.825388
      pz      :     0.013601  p :     0.052230
      px      :     0.023839
      py      :     0.014789
 52 H s       :     0.822815  s :     0.822815
      pz      :     0.015739  p :     0.060587
      px      :     0.030590
      py      :     0.014258
 53 H s       :     0.816417  s :     0.816417
      pz      :     0.019117  p :     0.059748
      px      :     0.024319
      py      :     0.016311
 54 H s       :     0.824926  s :     0.824926
      pz      :     0.014052  p :     0.061317
      px      :     0.026079
      py      :     0.021186
 55 H s       :     0.822997  s :     0.822997
      pz      :     0.011854  p :     0.057448
      px      :     0.027078
      py      :     0.018517
 56 H s       :     0.821063  s :     0.821063
      pz      :     0.015887  p :     0.058144
      px      :     0.028314
      py      :     0.013943
 57 H s       :     0.825718  s :     0.825718
      pz      :     0.027949  p :     0.066431
      px      :     0.024282
      py      :     0.014199
 58 H s       :     0.823724  s :     0.823724
      pz      :     0.013049  p :     0.056688
      px      :     0.015240
      py      :     0.028399
 59 H s       :     0.820505  s :     0.820505
      pz      :     0.010210  p :     0.050904
      px      :     0.030240
      py      :     0.010454
 60 C s       :     2.752963  s :     2.752963
      pz      :     1.002375  p :     3.036360
      px      :     1.011165
      py      :     1.022820
      dz2     :     0.103744  d :     0.419334
      dxz     :     0.065960
      dyz     :     0.063669
      dx2y2   :     0.073492
      dxy     :     0.112468
      f0      :     0.003106  f :     0.046056
      f+1     :     0.006876
      f-1     :     0.008092
      f+2     :     0.008163
      f-2     :     0.006166
      f+3     :     0.007185
      f-3     :     0.006467
 61 C s       :     2.772928  s :     2.772928
      pz      :     0.997286  p :     3.024685
      px      :     1.019395
      py      :     1.008004
      dz2     :     0.079359  d :     0.378694
      dxz     :     0.106047
      dyz     :     0.062725
      dx2y2   :     0.091917
      dxy     :     0.038645
      f0      :     0.007385  f :     0.040288
      f+1     :     0.006653
      f-1     :     0.005195
      f+2     :     0.004997
      f-2     :     0.006630
      f+3     :     0.004044
      f-3     :     0.005384
 62 C s       :     2.751908  s :     2.751908
      pz      :     0.987948  p :     3.023261
      px      :     1.008971
      py      :     1.026343
      dz2     :     0.081996  d :     0.424091
      dxz     :     0.070328
      dyz     :     0.107365
      dx2y2   :     0.090691
      dxy     :     0.073711
      f0      :     0.007682  f :     0.045781
      f+1     :     0.006537
      f-1     :     0.005870
      f+2     :     0.003357
      f-2     :     0.008457
      f+3     :     0.004387
      f-3     :     0.009490
 63 C s       :     2.748971  s :     2.748971
      pz      :     0.995576  p :     3.020031
      px      :     1.012636
      py      :     1.011820
      dz2     :     0.091173  d :     0.436263
      dxz     :     0.103191
      dyz     :     0.059902
      dx2y2   :     0.084404
      dxy     :     0.097593
      f0      :     0.006140  f :     0.047620
      f+1     :     0.006859
      f-1     :     0.006636
      f+2     :     0.005158
      f-2     :     0.007978
      f+3     :     0.009047
      f-3     :     0.005801
 64 C s       :     2.757800  s :     2.757800
      pz      :     1.002969  p :     3.017898
      px      :     1.003702
      py      :     1.011227
      dz2     :     0.081918  d :     0.419332
      dxz     :     0.074327
      dyz     :     0.105740
      dx2y2   :     0.101786
      dxy     :     0.055562
      f0      :     0.007390  f :     0.045156
      f+1     :     0.006538
      f-1     :     0.006024
      f+2     :     0.007567
      f-2     :     0.006627
      f+3     :     0.004584
      f-3     :     0.006427
 65 H s       :     0.812251  s :     0.812251
      pz      :     0.014749  p :     0.066519
      px      :     0.026206
      py      :     0.025564
 66 H s       :     0.819786  s :     0.819786
      pz      :     0.030130  p :     0.060611
      px      :     0.012993
      py      :     0.017489
 67 H s       :     0.820554  s :     0.820554
      pz      :     0.021811  p :     0.063695
      px      :     0.027546
      py      :     0.014338
 68 H s       :     0.813367  s :     0.813367
      pz      :     0.014317  p :     0.057346
      px      :     0.012329
      py      :     0.030700
 69 H s       :     0.819362  s :     0.819362
      pz      :     0.013465  p :     0.058258
      px      :     0.029272
      py      :     0.015521
 70 H s       :     0.814801  s :     0.814801
      pz      :     0.027655  p :     0.068367
      px      :     0.019232
      py      :     0.021480
 71 H s       :     0.816528  s :     0.816528
      pz      :     0.012874  p :     0.058241
      px      :     0.018570
      py      :     0.026797
 72 H s       :     0.820056  s :     0.820056
      pz      :     0.028682  p :     0.062484
      px      :     0.019447
      py      :     0.014355
 73 H s       :     0.820244  s :     0.820244
      pz      :     0.020795  p :     0.059105
      px      :     0.012768
      py      :     0.025542
 74 H s       :     0.822519  s :     0.822519
      pz      :     0.014525  p :     0.061634
      px      :     0.031892
      py      :     0.015217
 75 C s       :     2.764630  s :     2.764630
      pz      :     1.012702  p :     3.031306
      px      :     1.012670
      py      :     1.005933
      dz2     :     0.078419  d :     0.403285
      dxz     :     0.095263
      dyz     :     0.086759
      dx2y2   :     0.061508
      dxy     :     0.081335
      f0      :     0.009465  f :     0.042759
      f+1     :     0.004255
      f-1     :     0.007609
      f+2     :     0.007067
      f-2     :     0.004062
      f+3     :     0.003910
      f-3     :     0.006393
 76 C s       :     2.777724  s :     2.777724
      pz      :     1.011873  p :     3.027032
      px      :     1.012187
      py      :     1.002973
      dz2     :     0.098416  d :     0.403916
      dxz     :     0.067204
      dyz     :     0.112437
      dx2y2   :     0.070421
      dxy     :     0.055438
      f0      :     0.006573  f :     0.041049
      f+1     :     0.006810
      f-1     :     0.008242
      f+2     :     0.005043
      f-2     :     0.007557
      f+3     :     0.004515
      f-3     :     0.002311
 77 C s       :     2.783554  s :     2.783554
      pz      :     1.002394  p :     3.019924
      px      :     1.015557
      py      :     1.001973
      dz2     :     0.049268  d :     0.388719
      dxz     :     0.106806
      dyz     :     0.090173
      dx2y2   :     0.083959
      dxy     :     0.058513
      f0      :     0.006032  f :     0.039314
      f+1     :     0.001650
      f-1     :     0.010245
      f+2     :     0.005826
      f-2     :     0.004886
      f+3     :     0.006479
      f-3     :     0.004195
 78 C s       :     2.762066  s :     2.762066
      pz      :     1.003023  p :     3.034122
      px      :     1.030884
      py      :     1.000215
      dz2     :     0.094458  d :     0.393241
      dxz     :     0.065083
      dyz     :     0.096532
      dx2y2   :     0.030196
      dxy     :     0.106972
      f0      :     0.007676  f :     0.040911
      f+1     :     0.004648
      f-1     :     0.007944
      f+2     :     0.007805
      f-2     :     0.005517
      f+3     :     0.002355
      f-3     :     0.004965
 79 C s       :     2.757094  s :     2.757094
      pz      :     1.001252  p :     3.028439
      px      :     1.026324
      py      :     1.000862
      dz2     :     0.081488  d :     0.403164
      dxz     :     0.053553
      dyz     :     0.111823
      dx2y2   :     0.091183
      dxy     :     0.065118
      f0      :     0.006794  f :     0.041849
      f+1     :     0.005600
      f-1     :     0.006465
      f+2     :     0.003945
      f-2     :     0.008409
      f+3     :     0.006292
      f-3     :     0.004344
 80 H s       :     0.816842  s :     0.816842
      pz      :     0.019853  p :     0.060310
      px      :     0.027362
      py      :     0.013094
 81 H s       :     0.818309  s :     0.818309
      pz      :     0.013249  p :     0.055631
      px      :     0.023550
      py      :     0.018831
 82 H s       :     0.824663  s :     0.824663
      pz      :     0.016372  p :     0.058590
      px      :     0.017958
      py      :     0.024259
 83 H s       :     0.816722  s :     0.816722
      pz      :     0.010930  p :     0.054810
      px      :     0.031591
      py      :     0.012289
 84 H s       :     0.823997  s :     0.823997
      pz      :     0.017979  p :     0.055500
      px      :     0.025578
      py      :     0.011944
 85 H s       :     0.824846  s :     0.824846
      pz      :     0.019229  p :     0.060001
      px      :     0.027478
      py      :     0.013294
 86 H s       :     0.825378  s :     0.825378
      pz      :     0.019701  p :     0.070475
      px      :     0.028817
      py      :     0.021958
 87 H s       :     0.823555  s :     0.823555
      pz      :     0.013278  p :     0.060139
      px      :     0.025784
      py      :     0.021077
 88 H s       :     0.818678  s :     0.818678
      pz      :     0.016697  p :     0.067690
      px      :     0.035947
      py      :     0.015045
 89 H s       :     0.816616  s :     0.816616
      pz      :     0.023623  p :     0.060412
      px      :     0.018460
      py      :     0.018328


                      *****************************
                      * 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      6.1984     6.0000    -0.1984     3.9434     3.9434     0.0000
  1 C      6.1627     6.0000    -0.1627     3.8906     3.8906     0.0000
  2 C      6.1397     6.0000    -0.1397     3.9279     3.9279    -0.0000
  3 C      6.2082     6.0000    -0.2082     3.9279     3.9279    -0.0000
  4 C      6.0493     6.0000    -0.0493     3.9098     3.9098    -0.0000
  5 H      0.9241     1.0000     0.0759     0.9733     0.9733    -0.0000
  6 H      0.9169     1.0000     0.0831     0.9761     0.9761     0.0000
  7 H      0.9183     1.0000     0.0817     0.9821     0.9821     0.0000
  8 H      0.9179     1.0000     0.0821     0.9774     0.9774     0.0000
  9 H      0.9264     1.0000     0.0736     0.9881     0.9881    -0.0000
 10 H      0.9190     1.0000     0.0810     0.9743     0.9743    -0.0000
 11 H      0.9211     1.0000     0.0789     0.9734     0.9734    -0.0000
 12 H      0.9253     1.0000     0.0747     0.9724     0.9724    -0.0000
 13 H      0.9121     1.0000     0.0879     0.9771     0.9771    -0.0000
 14 H      0.9650     1.0000     0.0350     1.0001     1.0001     0.0000
 15 C      6.1878     6.0000    -0.1878     3.8854     3.8854     0.0000
 16 C      6.1276     6.0000    -0.1276     3.8875     3.8875     0.0000
 17 C      6.1975     6.0000    -0.1975     3.9291     3.9291     0.0000
 18 C      6.1151     6.0000    -0.1151     3.8861     3.8861     0.0000
 19 C      6.1915     6.0000    -0.1915     3.8649     3.8649     0.0000
 20 H      0.9134     1.0000     0.0866     0.9751     0.9751     0.0000
 21 H      0.9301     1.0000     0.0699     0.9707     0.9707     0.0000
 22 H      0.9247     1.0000     0.0753     0.9711     0.9711     0.0000
 23 H      0.9125     1.0000     0.0875     0.9761     0.9761     0.0000
 24 H      0.9208     1.0000     0.0792     0.9764     0.9764    -0.0000
 25 H      0.9058     1.0000     0.0942     0.9768     0.9768    -0.0000
 26 H      0.9175     1.0000     0.0825     0.9772     0.9772     0.0000
 27 H      0.9155     1.0000     0.0845     0.9810     0.9810     0.0000
 28 H      0.9307     1.0000     0.0693     0.9751     0.9751     0.0000
 29 H      0.9090     1.0000     0.0910     0.9717     0.9717    -0.0000
 30 C      6.1783     6.0000    -0.1783     3.8952     3.8952     0.0000
 31 C      6.1535     6.0000    -0.1535     3.9147     3.9147    -0.0000
 32 C      6.1378     6.0000    -0.1378     3.9234     3.9234    -0.0000
 33 C      6.2136     6.0000    -0.2136     3.9149     3.9149    -0.0000
 34 C      6.1336     6.0000    -0.1336     3.8949     3.8949    -0.0000
 35 H      0.9293     1.0000     0.0707     0.9750     0.9750     0.0000
 36 H      0.9158     1.0000     0.0842     0.9741     0.9741    -0.0000
 37 H      0.9288     1.0000     0.0712     0.9788     0.9788    -0.0000
 38 H      0.9054     1.0000     0.0946     0.9790     0.9790    -0.0000
 39 H      0.9169     1.0000     0.0831     0.9765     0.9765     0.0000
 40 H      0.9185     1.0000     0.0815     0.9758     0.9758    -0.0000
 41 H      0.9213     1.0000     0.0787     0.9703     0.9703    -0.0000
 42 H      0.9083     1.0000     0.0917     0.9776     0.9776    -0.0000
 43 H      0.9374     1.0000     0.0626     0.9808     0.9808    -0.0000
 44 H      0.9003     1.0000     0.0997     0.9746     0.9746    -0.0000
 45 C      6.1927     6.0000    -0.1927     3.9148     3.9148    -0.0000
 46 C      6.1275     6.0000    -0.1275     3.8779     3.8779    -0.0000
 47 C      6.1999     6.0000    -0.1999     3.9120     3.9120    -0.0000
 48 C      6.1826     6.0000    -0.1826     3.8829     3.8829    -0.0000
 49 C      6.1533     6.0000    -0.1533     3.8707     3.8707    -0.0000
 50 H      0.9077     1.0000     0.0923     0.9722     0.9722    -0.0000
 51 H      0.9318     1.0000     0.0682     0.9790     0.9790    -0.0000
 52 H      0.9181     1.0000     0.0819     0.9795     0.9795    -0.0000
 53 H      0.9182     1.0000     0.0818     0.9757     0.9757    -0.0000
 54 H      0.9084     1.0000     0.0916     0.9783     0.9783    -0.0000
 55 H      0.9157     1.0000     0.0843     0.9741     0.9741    -0.0000
 56 H      0.9200     1.0000     0.0800     0.9699     0.9699    -0.0000
 57 H      0.8984     1.0000     0.1016     0.9734     0.9734     0.0000
 58 H      0.9021     1.0000     0.0979     0.9723     0.9723     0.0000
 59 H      0.9201     1.0000     0.0799     0.9707     0.9707    -0.0000
 60 C      6.0871     6.0000    -0.0871     3.8057     3.8057    -0.0000
 61 C      6.1519     6.0000    -0.1519     3.9380     3.9380    -0.0000
 62 C      6.1558     6.0000    -0.1558     3.9093     3.9093    -0.0000
 63 C      6.1189     6.0000    -0.1189     3.8659     3.8659    -0.0000
 64 C      6.2102     6.0000    -0.2102     3.9179     3.9179    -0.0000
 65 H      0.9700     1.0000     0.0300     1.0216     1.0216     0.0000
 66 H      0.9302     1.0000     0.0698     0.9780     0.9780    -0.0000
 67 H      0.8996     1.0000     0.1004     0.9743     0.9743    -0.0000
 68 H      0.9295     1.0000     0.0705     0.9790     0.9790    -0.0000
 69 H      0.9284     1.0000     0.0716     0.9802     0.9802    -0.0000
 70 H      0.9225     1.0000     0.0775     0.9759     0.9759    -0.0000
 71 H      0.9302     1.0000     0.0698     0.9766     0.9766    -0.0000
 72 H      0.9274     1.0000     0.0726     0.9835     0.9835    -0.0000
 73 H      0.9243     1.0000     0.0757     0.9749     0.9749    -0.0000
 74 H      0.9197     1.0000     0.0803     0.9737     0.9737    -0.0000
 75 C      6.1654     6.0000    -0.1654     3.9154     3.9154     0.0000
 76 C      6.1903     6.0000    -0.1903     3.8681     3.8681     0.0000
 77 C      6.1548     6.0000    -0.1548     3.8831     3.8831     0.0000
 78 C      6.1799     6.0000    -0.1799     3.9168     3.9168    -0.0000
 79 C      6.0926     6.0000    -0.0926     3.8940     3.8940    -0.0000
 80 H      0.9075     1.0000     0.0925     0.9736     0.9736     0.0000
 81 H      0.9278     1.0000     0.0722     0.9808     0.9808     0.0000
 82 H      0.9178     1.0000     0.0822     0.9640     0.9640     0.0000
 83 H      0.9178     1.0000     0.0822     0.9770     0.9770     0.0000
 84 H      0.9265     1.0000     0.0735     0.9745     0.9745     0.0000
 85 H      0.9123     1.0000     0.0877     0.9763     0.9763     0.0000
 86 H      0.9174     1.0000     0.0826     0.9800     0.9800     0.0000
 87 H      0.9184     1.0000     0.0816     0.9739     0.9739     0.0000
 88 H      0.9421     1.0000     0.0579     0.9994     0.9994    -0.0000
 89 H      0.9246     1.0000     0.0754     0.9790     0.9790    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9702 B(  0-C ,  4-C ) :   0.9928 B(  0-C ,  5-H ) :   0.9949 
B(  0-C ,  6-H ) :   0.9874 B(  1-C ,  2-C ) :   0.9847 B(  1-C ,  7-H ) :   0.9880 
B(  1-C ,  8-H ) :   0.9933 B(  2-C ,  3-C ) :   0.9892 B(  2-C ,  9-H ) :   0.9955 
B(  2-C , 10-H ) :   0.9801 B(  3-C ,  4-C ) :   0.9727 B(  3-C , 11-H ) :   0.9924 
B(  3-C , 12-H ) :   0.9889 B(  4-C , 13-H ) :   0.9866 B(  4-C , 14-H ) :   0.9971 
B( 15-C , 16-C ) :   0.9625 B( 15-C , 19-C ) :   0.9609 B( 15-C , 20-H ) :   0.9809 
B( 15-C , 21-H ) :   1.0086 B( 16-C , 17-C ) :   0.9749 B( 16-C , 22-H ) :   1.0023 
B( 16-C , 23-H ) :   0.9871 B( 17-C , 18-C ) :   0.9861 B( 17-C , 24-H ) :   0.9969 
B( 17-C , 25-H ) :   0.9855 B( 18-C , 19-C ) :   0.9549 B( 18-C , 26-H ) :   0.9957 
B( 18-C , 27-H ) :   0.9887 B( 19-C , 28-H ) :   1.0046 B( 19-C , 29-H ) :   0.9817 
B( 30-C , 31-C ) :   0.9686 B( 30-C , 34-C ) :   0.9813 B( 30-C , 35-H ) :   0.9954 
B( 30-C , 36-H ) :   0.9918 B( 31-C , 32-C ) :   0.9923 B( 31-C , 37-H ) :   0.9871 
B( 31-C , 38-H ) :   0.9859 B( 32-C , 33-C ) :   0.9881 B( 32-C , 39-H ) :   0.9907 
B( 32-C , 40-H ) :   0.9794 B( 33-C , 34-C ) :   0.9623 B( 33-C , 41-H ) :   1.0020 
B( 33-C , 42-H ) :   0.9908 B( 34-C , 43-H ) :   0.9962 B( 34-C , 44-H ) :   0.9819 
B( 45-C , 46-C ) :   0.9658 B( 45-C , 49-C ) :   0.9727 B( 45-C , 50-H ) :   0.9969 
B( 45-C , 51-H ) :   0.9918 B( 46-C , 47-C ) :   0.9736 B( 46-C , 52-H ) :   0.9875 
B( 46-C , 53-H ) :   0.9977 B( 47-C , 48-C ) :   0.9666 B( 47-C , 54-H ) :   0.9938 
B( 47-C , 55-H ) :   0.9890 B( 48-C , 49-C ) :   0.9645 B( 48-C , 56-H ) :   0.9936 
B( 48-C , 57-H ) :   0.9880 B( 49-C , 58-H ) :   0.9869 B( 49-C , 59-H ) :   0.9903 
B( 60-C , 61-C ) :   0.9617 B( 60-C , 64-C ) :   0.9425 B( 60-C , 65-H ) :   1.0022 
B( 60-C , 66-H ) :   0.9959 B( 61-C , 62-C ) :   0.9954 B( 61-C , 67-H ) :   0.9824 
B( 61-C , 68-H ) :   0.9954 B( 62-C , 63-C ) :   0.9565 B( 62-C , 69-H ) :   0.9921 
B( 62-C , 70-H ) :   0.9980 B( 63-C , 64-C ) :   0.9740 B( 63-C , 71-H ) :   0.9966 
B( 63-C , 72-H ) :   0.9979 B( 64-C , 73-H ) :   0.9988 B( 64-C , 74-H ) :   0.9949 
B( 75-C , 76-C ) :   0.9595 B( 75-C , 79-C ) :   0.9858 B( 75-C , 80-H ) :   0.9914 
B( 75-C , 81-H ) :   0.9839 B( 76-C , 77-C ) :   0.9663 B( 76-C , 82-H ) :   0.9864 
B( 76-C , 83-H ) :   0.9974 B( 77-C , 78-C ) :   0.9765 B( 77-C , 84-H ) :   0.9918 
B( 77-C , 85-H ) :   0.9896 B( 78-C , 79-C ) :   0.9660 B( 78-C , 86-H ) :   1.0017 
B( 78-C , 87-H ) :   0.9911 B( 79-C , 88-H ) :   0.9977 B( 79-C , 89-H ) :   0.9960 


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

Total SCF time: 0 days 0 hours 3 min 53 sec 

Total time                  ....     233.563 sec
Sum of individual times     ....     229.692 sec  ( 98.3%)

Fock matrix formation       ....     215.479 sec  ( 92.3%)
  Split-RI-J                ....      20.436 sec  (  9.5% of F)
  Chain of spheres X        ....     193.982 sec  ( 90.0% of F)
Diagonalization             ....       2.101 sec  (  0.9%)
Density matrix formation    ....       0.340 sec  (  0.1%)
Population analysis         ....       0.549 sec  (  0.2%)
Initial guess               ....       1.927 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.739 sec  (  0.7%)
SOSCF solution              ....       2.242 sec  (  1.0%)

Maximum memory used throughout the entire SCF-calculation: 283.0 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.134 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.893 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 (    1.717 sec)
  Aux angular momentum 1               ... done (    2.693 sec)
  Aux angular momentum 2               ... done (    2.797 sec)
  Aux angular momentum 3               ... done (    1.819 sec)
  Aux angular momentum 4               ... done (    0.769 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.245 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.769 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.151 sec

  Phase 2 completed in     7.507 sec
RI-Integral transformation completed in    17.761 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 =  1227.344 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.057930051 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                  ...    24158
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4112.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6302e-01 (   8.7 sec)
     CP-SCF ITERATION   1:   3.4549e-02 (   8.8 sec)
     CP-SCF ITERATION   2:   7.7646e-03 (   8.9 sec)
     CP-SCF ITERATION   3:   1.5278e-03 (   8.9 sec)
     CP-SCF ITERATION   4:   4.6572e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   8.7937e-05 (   8.9 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                  ...   405215
Total number of batches                      ...     6376
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4502
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 :   -0.205891
   1 C :   -0.170952
   2 C :   -0.147259
   3 C :   -0.216110
   4 C :   -0.057490
   5 H :    0.079652
   6 H :    0.087017
   7 H :    0.085926
   8 H :    0.086128
   9 H :    0.077655
  10 H :    0.084778
  11 H :    0.082933
  12 H :    0.078798
  13 H :    0.091882
  14 H :    0.038336
  15 C :   -0.195307
  16 C :   -0.135219
  17 C :   -0.205213
  18 C :   -0.122162
  19 C :   -0.199537
  20 H :    0.090219
  21 H :    0.073785
  22 H :    0.079195
  23 H :    0.091330
  24 H :    0.082931
  25 H :    0.097801
  26 H :    0.086351
  27 H :    0.088279
  28 H :    0.073223
  29 H :    0.094679
  30 C :   -0.186701
  31 C :   -0.160583
  32 C :   -0.146240
  33 C :   -0.221205
  34 C :   -0.141796
  35 H :    0.074647
  36 H :    0.088069
  37 H :    0.075071
  38 H :    0.098448
  39 H :    0.087276
  40 H :    0.085434
  41 H :    0.082750
  42 H :    0.095718
  43 H :    0.066607
  44 H :    0.103739
  45 C :   -0.200574
  46 C :   -0.134783
  47 C :   -0.207461
  48 C :   -0.189941
  49 C :   -0.161932
  50 H :    0.096387
  51 H :    0.071954
  52 H :    0.085687
  53 H :    0.085744
  54 H :    0.095296
  55 H :    0.088191
  56 H :    0.083788
  57 H :    0.105582
  58 H :    0.101849
  59 H :    0.083866
  60 C :   -0.093964
  61 C :   -0.159986
  62 C :   -0.163437
  63 C :   -0.126702
  64 C :   -0.218555
  65 H :    0.033360
  66 H :    0.074097
  67 H :    0.104153
  68 H :    0.074454
  69 H :    0.075460
  70 H :    0.081394
  71 H :    0.073686
  72 H :    0.076616
  73 H :    0.079744
  74 H :    0.084226
  75 C :   -0.172650
  76 C :   -0.198273
  77 C :   -0.162830
  78 C :   -0.187883
  79 C :   -0.100058
  80 H :    0.096570
  81 H :    0.075447
  82 H :    0.086335
  83 H :    0.086325
  84 H :    0.077298
  85 H :    0.091559
  86 H :    0.086518
  87 H :    0.085531
  88 H :    0.061399
  89 H :    0.079525
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238617
   1 C :   -0.236575
   2 C :   -0.252615
   3 C :   -0.275681
   4 C :   -0.257929
   5 H :    0.120607
   6 H :    0.123661
   7 H :    0.123969
   8 H :    0.125350
   9 H :    0.123980
  10 H :    0.134409
  11 H :    0.130598
  12 H :    0.126469
  13 H :    0.130101
  14 H :    0.127344
  15 C :   -0.275047
  16 C :   -0.260707
  17 C :   -0.225254
  18 C :   -0.226645
  19 C :   -0.261609
  20 H :    0.126182
  21 H :    0.129879
  22 H :    0.137256
  23 H :    0.127174
  24 H :    0.119617
  25 H :    0.113116
  26 H :    0.122489
  27 H :    0.125591
  28 H :    0.124328
  29 H :    0.123561
  30 C :   -0.250775
  31 C :   -0.235584
  32 C :   -0.241604
  33 C :   -0.254311
  34 C :   -0.236800
  35 H :    0.119323
  36 H :    0.114382
  37 H :    0.122644
  38 H :    0.116657
  39 H :    0.122773
  40 H :    0.134174
  41 H :    0.128537
  42 H :    0.115436
  43 H :    0.126169
  44 H :    0.117163
  45 C :   -0.257588
  46 C :   -0.234229
  47 C :   -0.231600
  48 C :   -0.237506
  49 C :   -0.246408
  50 H :    0.117731
  51 H :    0.124109
  52 H :    0.118382
  53 H :    0.125525
  54 H :    0.115562
  55 H :    0.121344
  56 H :    0.122470
  57 H :    0.109732
  58 H :    0.121474
  59 H :    0.130288
  60 C :   -0.257648
  61 C :   -0.220424
  62 C :   -0.248048
  63 C :   -0.255767
  64 C :   -0.243622
  65 H :    0.122704
  66 H :    0.121186
  67 H :    0.117577
  68 H :    0.130895
  69 H :    0.124020
  70 H :    0.118372
  71 H :    0.126722
  72 H :    0.119076
  73 H :    0.122198
  74 H :    0.117483
  75 C :   -0.245119
  76 C :   -0.253231
  77 C :   -0.235351
  78 C :   -0.233635
  79 C :   -0.233658
  80 H :    0.124567
  81 H :    0.127673
  82 H :    0.118487
  83 H :    0.130181
  84 H :    0.122180
  85 H :    0.116971
  86 H :    0.105852
  87 H :    0.117991
  88 H :    0.115299
  89 H :    0.124603

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767979  s :     2.767979
      pz      :     0.994845  p :     2.994196
      px      :     0.999773
      py      :     0.999578
      dz2     :     0.078950  d :     0.428548
      dxz     :     0.068154
      dyz     :     0.107353
      dx2y2   :     0.074942
      dxy     :     0.099148
      f0      :     0.005938  f :     0.047893
      f+1     :     0.007271
      f-1     :     0.006313
      f+2     :     0.007396
      f-2     :     0.006745
      f+3     :     0.005590
      f-3     :     0.008640
  1 C s       :     2.781705  s :     2.781705
      pz      :     0.993426  p :     2.994092
      px      :     1.006907
      py      :     0.993759
      dz2     :     0.082505  d :     0.415109
      dxz     :     0.111518
      dyz     :     0.050945
      dx2y2   :     0.103303
      dxy     :     0.066838
      f0      :     0.005969  f :     0.045669
      f+1     :     0.007493
      f-1     :     0.005858
      f+2     :     0.006604
      f-2     :     0.005935
      f+3     :     0.005784
      f-3     :     0.008025
  2 C s       :     2.762790  s :     2.762790
      pz      :     0.997075  p :     2.986770
      px      :     0.991197
      py      :     0.998497
      dz2     :     0.097271  d :     0.451770
      dxz     :     0.068626
      dyz     :     0.068251
      dx2y2   :     0.093960
      dxy     :     0.123662
      f0      :     0.006676  f :     0.051286
      f+1     :     0.003474
      f-1     :     0.006684
      f+2     :     0.008396
      f-2     :     0.007439
      f+3     :     0.011005
      f-3     :     0.007611
  3 C s       :     2.745228  s :     2.745228
      pz      :     1.005657  p :     2.989165
      px      :     0.989283
      py      :     0.994225
      dz2     :     0.096083  d :     0.487395
      dxz     :     0.071555
      dyz     :     0.133619
      dx2y2   :     0.110072
      dxy     :     0.076065
      f0      :     0.008475  f :     0.053894
      f+1     :     0.005714
      f-1     :     0.009719
      f+2     :     0.007156
      f-2     :     0.008322
      f+3     :     0.008433
      f-3     :     0.006075
  4 C s       :     2.750837  s :     2.750837
      pz      :     0.998519  p :     2.992127
      px      :     1.006673
      py      :     0.986934
      dz2     :     0.090732  d :     0.461802
      dxz     :     0.114320
      dyz     :     0.078320
      dx2y2   :     0.093258
      dxy     :     0.085172
      f0      :     0.007352  f :     0.053163
      f+1     :     0.009029
      f-1     :     0.006749
      f+2     :     0.005782
      f-2     :     0.010561
      f+3     :     0.008799
      f-3     :     0.004890
  5 H s       :     0.813805  s :     0.813805
      pz      :     0.027003  p :     0.065588
      px      :     0.014580
      py      :     0.024005
  6 H s       :     0.813023  s :     0.813023
      pz      :     0.013736  p :     0.063317
      px      :     0.028981
      py      :     0.020601
  7 H s       :     0.813421  s :     0.813421
      pz      :     0.027447  p :     0.062610
      px      :     0.021490
      py      :     0.013674
  8 H s       :     0.814561  s :     0.814561
      pz      :     0.014293  p :     0.060089
      px      :     0.012069
      py      :     0.033727
  9 H s       :     0.808206  s :     0.808206
      pz      :     0.037017  p :     0.067814
      px      :     0.015377
      py      :     0.015421
 10 H s       :     0.812858  s :     0.812858
      pz      :     0.013607  p :     0.052733
      px      :     0.017913
      py      :     0.021213
 11 H s       :     0.807303  s :     0.807303
      pz      :     0.023154  p :     0.062099
      px      :     0.014963
      py      :     0.023982
 12 H s       :     0.809522  s :     0.809522
      pz      :     0.014517  p :     0.064008
      px      :     0.034448
      py      :     0.015043
 13 H s       :     0.811573  s :     0.811573
      pz      :     0.013228  p :     0.058326
      px      :     0.013934
      py      :     0.031164
 14 H s       :     0.807981  s :     0.807981
      pz      :     0.027771  p :     0.064675
      px      :     0.019862
      py      :     0.017043
 15 C s       :     2.756392  s :     2.756392
      pz      :     1.011195  p :     2.994791
      px      :     0.982115
      py      :     1.001481
      dz2     :     0.118294  d :     0.470806
      dxz     :     0.107586
      dyz     :     0.081859
      dx2y2   :     0.050092
      dxy     :     0.112976
      f0      :     0.011237  f :     0.053057
      f+1     :     0.007665
      f-1     :     0.006825
      f+2     :     0.009860
      f-2     :     0.007734
      f+3     :     0.005196
      f-3     :     0.004541
 16 C s       :     2.762813  s :     2.762813
      pz      :     0.999937  p :     2.992364
      px      :     0.990945
      py      :     1.001482
      dz2     :     0.105058  d :     0.453347
      dxz     :     0.090399
      dyz     :     0.080321
      dx2y2   :     0.078126
      dxy     :     0.099444
      f0      :     0.006914  f :     0.052182
      f+1     :     0.009261
      f-1     :     0.007460
      f+2     :     0.009908
      f-2     :     0.005050
      f+3     :     0.009005
      f-3     :     0.004584
 17 C s       :     2.780015  s :     2.780015
      pz      :     0.977414  p :     3.005672
      px      :     1.001553
      py      :     1.026705
      dz2     :     0.090880  d :     0.397182
      dxz     :     0.102117
      dyz     :     0.054142
      dx2y2   :     0.078689
      dxy     :     0.071354
      f0      :     0.007084  f :     0.042384
      f+1     :     0.007629
      f-1     :     0.006383
      f+2     :     0.004221
      f-2     :     0.005858
      f+3     :     0.004273
      f-3     :     0.006936
 18 C s       :     2.779812  s :     2.779812
      pz      :     0.973509  p :     2.998008
      px      :     1.009231
      py      :     1.015268
      dz2     :     0.089946  d :     0.403907
      dxz     :     0.075161
      dyz     :     0.090451
      dx2y2   :     0.073789
      dxy     :     0.074560
      f0      :     0.007483  f :     0.044917
      f+1     :     0.008399
      f-1     :     0.004843
      f+2     :     0.006741
      f-2     :     0.005258
      f+3     :     0.005839
      f-3     :     0.006353
 19 C s       :     2.768189  s :     2.768189
      pz      :     0.986053  p :     2.999755
      px      :     1.007391
      py      :     1.006311
      dz2     :     0.091241  d :     0.444370
      dxz     :     0.105506
      dyz     :     0.072599
      dx2y2   :     0.097721
      dxy     :     0.077303
      f0      :     0.006973  f :     0.049295
      f+1     :     0.008929
      f-1     :     0.005689
      f+2     :     0.004507
      f-2     :     0.009774
      f+3     :     0.007762
      f-3     :     0.005662
 20 H s       :     0.813871  s :     0.813871
      pz      :     0.012910  p :     0.059947
      px      :     0.019037
      py      :     0.028000
 21 H s       :     0.806674  s :     0.806674
      pz      :     0.015177  p :     0.063447
      px      :     0.024639
      py      :     0.023632
 22 H s       :     0.802741  s :     0.802741
      pz      :     0.012836  p :     0.060003
      px      :     0.019275
      py      :     0.027892
 23 H s       :     0.812314  s :     0.812314
      pz      :     0.029191  p :     0.060512
      px      :     0.012376
      py      :     0.018945
 24 H s       :     0.814706  s :     0.814706
      pz      :     0.014746  p :     0.065677
      px      :     0.014957
      py      :     0.035974
 25 H s       :     0.817105  s :     0.817105
      pz      :     0.022465  p :     0.069780
      px      :     0.026362
      py      :     0.020952
 26 H s       :     0.809435  s :     0.809435
      pz      :     0.021431  p :     0.068076
      px      :     0.015612
      py      :     0.031032
 27 H s       :     0.810078  s :     0.810078
      pz      :     0.014594  p :     0.064331
      px      :     0.027964
      py      :     0.021773
 28 H s       :     0.811711  s :     0.811711
      pz      :     0.027900  p :     0.063961
      px      :     0.017669
      py      :     0.018391
 29 H s       :     0.816512  s :     0.816512
      pz      :     0.014962  p :     0.059927
      px      :     0.012580
      py      :     0.032385
 30 C s       :     2.775791  s :     2.775791
      pz      :     1.002862  p :     2.995303
      px      :     1.002057
      py      :     0.990385
      dz2     :     0.096076  d :     0.435202
      dxz     :     0.049172
      dyz     :     0.108663
      dx2y2   :     0.104298
      dxy     :     0.076993
      f0      :     0.005690  f :     0.044479
      f+1     :     0.006029
      f-1     :     0.007204
      f+2     :     0.006534
      f-2     :     0.005958
      f+3     :     0.007384
      f-3     :     0.005679
 31 C s       :     2.774665  s :     2.774665
      pz      :     1.012073  p :     3.001673
      px      :     0.995313
      py      :     0.994286
      dz2     :     0.059081  d :     0.414567
      dxz     :     0.082981
      dyz     :     0.083122
      dx2y2   :     0.093785
      dxy     :     0.095597
      f0      :     0.004727  f :     0.044680
      f+1     :     0.004952
      f-1     :     0.004167
      f+2     :     0.006703
      f-2     :     0.006255
      f+3     :     0.007416
      f-3     :     0.010460
 32 C s       :     2.775069  s :     2.775069
      pz      :     0.997758  p :     2.991126
      px      :     0.988951
      py      :     1.004417
      dz2     :     0.069059  d :     0.427770
      dxz     :     0.102861
      dyz     :     0.081745
      dx2y2   :     0.102758
      dxy     :     0.071347
      f0      :     0.005601  f :     0.047639
      f+1     :     0.006987
      f-1     :     0.006272
      f+2     :     0.007453
      f-2     :     0.005298
      f+3     :     0.007215
      f-3     :     0.008812
 33 C s       :     2.757616  s :     2.757616
      pz      :     1.000296  p :     3.007958
      px      :     1.002656
      py      :     1.005006
      dz2     :     0.102678  d :     0.439927
      dxz     :     0.052344
      dyz     :     0.085750
      dx2y2   :     0.093364
      dxy     :     0.105790
      f0      :     0.005220  f :     0.048810
      f+1     :     0.004702
      f-1     :     0.008722
      f+2     :     0.006621
      f-2     :     0.008009
      f+3     :     0.006643
      f-3     :     0.008893
 34 C s       :     2.769369  s :     2.769369
      pz      :     1.002267  p :     3.002008
      px      :     0.998196
      py      :     1.001546
      dz2     :     0.090251  d :     0.418778
      dxz     :     0.108186
      dyz     :     0.048045
      dx2y2   :     0.103005
      dxy     :     0.069291
      f0      :     0.005983  f :     0.046644
      f+1     :     0.006970
      f-1     :     0.006429
      f+2     :     0.005184
      f-2     :     0.008919
      f+3     :     0.007148
      f-3     :     0.006012
 35 H s       :     0.816386  s :     0.816386
      pz      :     0.028478  p :     0.064292
      px      :     0.016462
      py      :     0.019352
 36 H s       :     0.819365  s :     0.819365
      pz      :     0.015038  p :     0.066253
      px      :     0.035775
      py      :     0.015440
 37 H s       :     0.811776  s :     0.811776
      pz      :     0.024262  p :     0.065580
      px      :     0.022386
      py      :     0.018933
 38 H s       :     0.815719  s :     0.815719
      pz      :     0.034692  p :     0.067624
      px      :     0.015278
      py      :     0.017653
 39 H s       :     0.808990  s :     0.808990
      pz      :     0.020426  p :     0.068237
      px      :     0.015728
      py      :     0.032083
 40 H s       :     0.810616  s :     0.810616
      pz      :     0.025780  p :     0.055210
      px      :     0.018542
      py      :     0.010889
 41 H s       :     0.808015  s :     0.808015
      pz      :     0.032221  p :     0.063448
      px      :     0.013938
      py      :     0.017289
 42 H s       :     0.813399  s :     0.813399
      pz      :     0.017068  p :     0.071165
      px      :     0.034311
      py      :     0.019786
 43 H s       :     0.811167  s :     0.811167
      pz      :     0.027763  p :     0.062664
      px      :     0.020983
      py      :     0.013918
 44 H s       :     0.814623  s :     0.814623
      pz      :     0.015683  p :     0.068215
      px      :     0.014717
      py      :     0.037814
 45 C s       :     2.772325  s :     2.772325
      pz      :     0.991268  p :     3.005764
      px      :     1.018229
      py      :     0.996267
      dz2     :     0.081267  d :     0.432688
      dxz     :     0.103880
      dyz     :     0.096401
      dx2y2   :     0.067005
      dxy     :     0.084134
      f0      :     0.010105  f :     0.046811
      f+1     :     0.004903
      f-1     :     0.007313
      f+2     :     0.007338
      f-2     :     0.005744
      f+3     :     0.005338
      f-3     :     0.006071
 46 C s       :     2.776072  s :     2.776072
      pz      :     0.985926  p :     3.003408
      px      :     1.017832
      py      :     0.999650
      dz2     :     0.078311  d :     0.410304
      dxz     :     0.079664
      dyz     :     0.101654
      dx2y2   :     0.073825
      dxy     :     0.076850
      f0      :     0.008717  f :     0.044444
      f+1     :     0.004153
      f-1     :     0.007146
      f+2     :     0.005973
      f-2     :     0.006655
      f+3     :     0.006384
      f-3     :     0.005417
 47 C s       :     2.786042  s :     2.786042
      pz      :     0.987754  p :     3.006667
      px      :     1.028445
      py      :     0.990468
      dz2     :     0.102516  d :     0.397038
      dxz     :     0.058096
      dyz     :     0.091665
      dx2y2   :     0.036464
      dxy     :     0.108297
      f0      :     0.005975  f :     0.041854
      f+1     :     0.006852
      f-1     :     0.009094
      f+2     :     0.006171
      f-2     :     0.005185
      f+3     :     0.002906
      f-3     :     0.005670
 48 C s       :     2.778924  s :     2.778924
      pz      :     0.994468  p :     3.013133
      px      :     1.030114
      py      :     0.988551
      dz2     :     0.063005  d :     0.402977
      dxz     :     0.096124
      dyz     :     0.101376
      dx2y2   :     0.080851
      dxy     :     0.061621
      f0      :     0.005703  f :     0.042472
      f+1     :     0.003359
      f-1     :     0.010618
      f+2     :     0.006397
      f-2     :     0.005610
      f+3     :     0.005439
      f-3     :     0.005346
 49 C s       :     2.788722  s :     2.788722
      pz      :     0.995799  p :     2.994265
      px      :     1.009558
      py      :     0.988909
      dz2     :     0.110408  d :     0.419487
      dxz     :     0.064507
      dyz     :     0.107087
      dx2y2   :     0.087527
      dxy     :     0.049957
      f0      :     0.007620  f :     0.043934
      f+1     :     0.008011
      f-1     :     0.008290
      f+2     :     0.005966
      f-2     :     0.006462
      f+3     :     0.005162
      f-3     :     0.002423
 50 H s       :     0.814349  s :     0.814349
      pz      :     0.024366  p :     0.067921
      px      :     0.027698
      py      :     0.015857
 51 H s       :     0.817951  s :     0.817951
      pz      :     0.015303  p :     0.057940
      px      :     0.026074
      py      :     0.016564
 52 H s       :     0.815431  s :     0.815431
      pz      :     0.017325  p :     0.066186
      px      :     0.033094
      py      :     0.015767
 53 H s       :     0.809051  s :     0.809051
      pz      :     0.021026  p :     0.065425
      px      :     0.026442
      py      :     0.017956
 54 H s       :     0.817547  s :     0.817547
      pz      :     0.015535  p :     0.066891
      px      :     0.028192
      py      :     0.023165
 55 H s       :     0.815574  s :     0.815574
      pz      :     0.013243  p :     0.063082
      px      :     0.029407
      py      :     0.020432
 56 H s       :     0.813614  s :     0.813614
      pz      :     0.017626  p :     0.063917
      px      :     0.030819
      py      :     0.015471
 57 H s       :     0.818349  s :     0.818349
      pz      :     0.030223  p :     0.071919
      px      :     0.026116
      py      :     0.015579
 58 H s       :     0.816320  s :     0.816320
      pz      :     0.014560  p :     0.062205
      px      :     0.016756
      py      :     0.030889
 59 H s       :     0.813069  s :     0.813069
      pz      :     0.011613  p :     0.056643
      px      :     0.033142
      py      :     0.011888
 60 C s       :     2.751195  s :     2.751195
      pz      :     0.994024  p :     3.009615
      px      :     1.001826
      py      :     1.013765
      dz2     :     0.108212  d :     0.444847
      dxz     :     0.071507
      dyz     :     0.069416
      dx2y2   :     0.078543
      dxy     :     0.117170
      f0      :     0.004012  f :     0.051992
      f+1     :     0.007632
      f-1     :     0.008897
      f+2     :     0.008950
      f-2     :     0.007099
      f+3     :     0.008056
      f-3     :     0.007347
 61 C s       :     2.771246  s :     2.771246
      pz      :     0.987994  p :     2.998673
      px      :     1.010639
      py      :     1.000040
      dz2     :     0.084238  d :     0.404487
      dxz     :     0.110715
      dyz     :     0.068322
      dx2y2   :     0.096968
      dxy     :     0.044244
      f0      :     0.008194  f :     0.046019
      f+1     :     0.007436
      f-1     :     0.006064
      f+2     :     0.006049
      f-2     :     0.007356
      f+3     :     0.004771
      f-3     :     0.006148
 62 C s       :     2.750117  s :     2.750117
      pz      :     0.979303  p :     2.997312
      px      :     1.000841
      py      :     1.017168
      dz2     :     0.087368  d :     0.448923
      dxz     :     0.075215
      dyz     :     0.111942
      dx2y2   :     0.095052
      dxy     :     0.079346
      f0      :     0.008463  f :     0.051696
      f+1     :     0.007326
      f-1     :     0.006974
      f+2     :     0.004105
      f-2     :     0.009236
      f+3     :     0.005295
      f-3     :     0.010299
 63 C s       :     2.747149  s :     2.747149
      pz      :     0.987123  p :     2.994087
      px      :     1.003620
      py      :     1.003343
      dz2     :     0.096263  d :     0.460938
      dxz     :     0.108041
      dyz     :     0.064890
      dx2y2   :     0.088836
      dxy     :     0.102908
      f0      :     0.006914  f :     0.053593
      f+1     :     0.008003
      f-1     :     0.007394
      f+2     :     0.005901
      f-2     :     0.008766
      f+3     :     0.009967
      f-3     :     0.006647
 64 C s       :     2.756023  s :     2.756023
      pz      :     0.993885  p :     2.992090
      px      :     0.995564
      py      :     1.002641
      dz2     :     0.086612  d :     0.444473
      dxz     :     0.079850
      dyz     :     0.110508
      dx2y2   :     0.106424
      dxy     :     0.061079
      f0      :     0.008151  f :     0.051036
      f+1     :     0.007436
      f-1     :     0.006827
      f+2     :     0.008540
      f-2     :     0.007519
      f+3     :     0.005404
      f-3     :     0.007158
 65 H s       :     0.804995  s :     0.804995
      pz      :     0.016149  p :     0.072301
      px      :     0.028406
      py      :     0.027746
 66 H s       :     0.812442  s :     0.812442
      pz      :     0.032894  p :     0.066372
      px      :     0.014425
      py      :     0.019054
 67 H s       :     0.813306  s :     0.813306
      pz      :     0.023640  p :     0.069117
      px      :     0.029808
      py      :     0.015669
 68 H s       :     0.806113  s :     0.806113
      pz      :     0.015784  p :     0.062992
      px      :     0.013708
      py      :     0.033499
 69 H s       :     0.812104  s :     0.812104
      pz      :     0.014934  p :     0.063875
      px      :     0.031909
      py      :     0.017032
 70 H s       :     0.807611  s :     0.807611
      pz      :     0.030029  p :     0.074017
      px      :     0.020718
      py      :     0.023270
 71 H s       :     0.809313  s :     0.809313
      pz      :     0.014268  p :     0.063964
      px      :     0.020343
      py      :     0.029354
 72 H s       :     0.812802  s :     0.812802
      pz      :     0.031191  p :     0.068123
      px      :     0.021209
      py      :     0.015723
 73 H s       :     0.812930  s :     0.812930
      pz      :     0.022808  p :     0.064872
      px      :     0.014156
      py      :     0.027908
 74 H s       :     0.815205  s :     0.815205
      pz      :     0.015978  p :     0.067312
      px      :     0.034695
      py      :     0.016640
 75 C s       :     2.762934  s :     2.762934
      pz      :     1.003308  p :     3.004631
      px      :     1.004877
      py      :     0.996447
      dz2     :     0.084078  d :     0.428920
      dxz     :     0.100118
      dyz     :     0.091176
      dx2y2   :     0.067119
      dxy     :     0.086430
      f0      :     0.010379  f :     0.048634
      f+1     :     0.005169
      f-1     :     0.008446
      f+2     :     0.007788
      f-2     :     0.004843
      f+3     :     0.004804
      f-3     :     0.007207
 76 C s       :     2.775982  s :     2.775982
      pz      :     1.001883  p :     3.000710
      px      :     1.004764
      py      :     0.994063
      dz2     :     0.103305  d :     0.429649
      dxz     :     0.072325
      dyz     :     0.117082
      dx2y2   :     0.076026
      dxy     :     0.060911
      f0      :     0.007582  f :     0.046890
      f+1     :     0.007638
      f-1     :     0.009100
      f+2     :     0.005918
      f-2     :     0.008284
      f+3     :     0.005309
      f-3     :     0.003060
 77 C s       :     2.781838  s :     2.781838
      pz      :     0.993797  p :     2.994141
      px      :     1.008359
      py      :     0.991986
      dz2     :     0.054389  d :     0.414322
      dxz     :     0.111531
      dyz     :     0.095797
      dx2y2   :     0.089074
      dxy     :     0.063532
      f0      :     0.006745  f :     0.045049
      f+1     :     0.002367
      f-1     :     0.010974
      f+2     :     0.007100
      f-2     :     0.005740
      f+3     :     0.007190
      f-3     :     0.004932
 78 C s       :     2.760335  s :     2.760335
      pz      :     0.993128  p :     3.007799
      px      :     1.023308
      py      :     0.991363
      dz2     :     0.098964  d :     0.418800
      dxz     :     0.070089
      dyz     :     0.101948
      dx2y2   :     0.036065
      dxy     :     0.111733
      f0      :     0.008460  f :     0.046701
      f+1     :     0.005382
      f-1     :     0.008947
      f+2     :     0.008566
      f-2     :     0.006451
      f+3     :     0.003114
      f-3     :     0.005779
 79 C s       :     2.755336  s :     2.755336
      pz      :     0.992392  p :     3.001848
      px      :     1.018253
      py      :     0.991202
      dz2     :     0.086787  d :     0.428765
      dxz     :     0.059071
      dyz     :     0.116180
      dx2y2   :     0.096286
      dxy     :     0.070440
      f0      :     0.007547  f :     0.047710
      f+1     :     0.006389
      f-1     :     0.007517
      f+2     :     0.004724
      f-2     :     0.009120
      f+3     :     0.007233
      f-3     :     0.005180
 80 H s       :     0.809527  s :     0.809527
      pz      :     0.021779  p :     0.065906
      px      :     0.029616
      py      :     0.014511
 81 H s       :     0.811010  s :     0.811010
      pz      :     0.014843  p :     0.061317
      px      :     0.025676
      py      :     0.020797
 82 H s       :     0.817143  s :     0.817143
      pz      :     0.018092  p :     0.064369
      px      :     0.019683
      py      :     0.026595
 83 H s       :     0.809258  s :     0.809258
      pz      :     0.012374  p :     0.060561
      px      :     0.034409
      py      :     0.013779
 84 H s       :     0.816589  s :     0.816589
      pz      :     0.019928  p :     0.061231
      px      :     0.027947
      py      :     0.013357
 85 H s       :     0.817448  s :     0.817448
      pz      :     0.021117  p :     0.065581
      px      :     0.029771
      py      :     0.014693
 86 H s       :     0.818044  s :     0.818044
      pz      :     0.021286  p :     0.076104
      px      :     0.030999
      py      :     0.023819
 87 H s       :     0.816231  s :     0.816231
      pz      :     0.014669  p :     0.065778
      px      :     0.027985
      py      :     0.023125
 88 H s       :     0.811306  s :     0.811306
      pz      :     0.018119  p :     0.073395
      px      :     0.038794
      py      :     0.016482
 89 H s       :     0.809261  s :     0.809261
      pz      :     0.025876  p :     0.066136
      px      :     0.020119
      py      :     0.020141


                      *****************************
                      * 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      6.2059     6.0000    -0.2059     4.0519     3.7297     0.3222
  1 C      6.1710     6.0000    -0.1710     4.0017     3.6736     0.3282
  2 C      6.1473     6.0000    -0.1473     4.0333     3.7163     0.3169
  3 C      6.2161     6.0000    -0.2161     4.0388     3.7212     0.3175
  4 C      6.0575     6.0000    -0.0575     4.0106     3.7012     0.3093
  5 H      0.9203     1.0000     0.0797     0.9833     0.9305     0.0527
  6 H      0.9130     1.0000     0.0870     0.9855     0.9334     0.0522
  7 H      0.9141     1.0000     0.0859     0.9911     0.9389     0.0522
  8 H      0.9139     1.0000     0.0861     0.9867     0.9329     0.0538
  9 H      0.9223     1.0000     0.0777     0.9973     0.9462     0.0511
 10 H      0.9152     1.0000     0.0848     0.9838     0.9280     0.0558
 11 H      0.9171     1.0000     0.0829     0.9829     0.9301     0.0528
 12 H      0.9212     1.0000     0.0788     0.9822     0.9290     0.0532
 13 H      0.9081     1.0000     0.0919     0.9860     0.9337     0.0524
 14 H      0.9617     1.0000     0.0383     1.0117     0.9565     0.0552
 15 C      6.1953     6.0000    -0.1953     3.9954     3.6775     0.3178
 16 C      6.1352     6.0000    -0.1352     3.9925     3.6796     0.3129
 17 C      6.2052     6.0000    -0.2052     4.0398     3.7158     0.3240
 18 C      6.1222     6.0000    -0.1222     3.9910     3.6740     0.3170
 19 C      6.1995     6.0000    -0.1995     3.9775     3.6542     0.3233
 20 H      0.9098     1.0000     0.0902     0.9847     0.9310     0.0537
 21 H      0.9262     1.0000     0.0738     0.9806     0.9269     0.0537
 22 H      0.9208     1.0000     0.0792     0.9807     0.9267     0.0540
 23 H      0.9087     1.0000     0.0913     0.9853     0.9334     0.0519
 24 H      0.9171     1.0000     0.0829     0.9859     0.9337     0.0522
 25 H      0.9022     1.0000     0.0978     0.9859     0.9361     0.0498
 26 H      0.9136     1.0000     0.0864     0.9866     0.9363     0.0503
 27 H      0.9117     1.0000     0.0883     0.9904     0.9387     0.0517
 28 H      0.9268     1.0000     0.0732     0.9849     0.9311     0.0538
 29 H      0.9053     1.0000     0.0947     0.9809     0.9278     0.0531
 30 C      6.1867     6.0000    -0.1867     4.0075     3.6819     0.3255
 31 C      6.1606     6.0000    -0.1606     4.0216     3.7037     0.3179
 32 C      6.1462     6.0000    -0.1462     4.0310     3.7110     0.3200
 33 C      6.2212     6.0000    -0.2212     4.0261     3.7076     0.3186
 34 C      6.1418     6.0000    -0.1418     4.0028     3.6850     0.3178
 35 H      0.9254     1.0000     0.0746     0.9850     0.9318     0.0533
 36 H      0.9119     1.0000     0.0881     0.9836     0.9318     0.0518
 37 H      0.9249     1.0000     0.0751     0.9887     0.9367     0.0520
 38 H      0.9016     1.0000     0.0984     0.9879     0.9383     0.0496
 39 H      0.9127     1.0000     0.0873     0.9855     0.9355     0.0500
 40 H      0.9146     1.0000     0.0854     0.9851     0.9309     0.0542
 41 H      0.9172     1.0000     0.0828     0.9798     0.9269     0.0529
 42 H      0.9043     1.0000     0.0957     0.9864     0.9377     0.0487
 43 H      0.9334     1.0000     0.0666     0.9908     0.9376     0.0532
 44 H      0.8963     1.0000     0.1037     0.9830     0.9346     0.0485
 45 C      6.2006     6.0000    -0.2006     4.0257     3.7017     0.3240
 46 C      6.1348     6.0000    -0.1348     3.9849     3.6655     0.3195
 47 C      6.2075     6.0000    -0.2075     4.0242     3.6966     0.3276
 48 C      6.1899     6.0000    -0.1899     3.9944     3.6702     0.3242
 49 C      6.1619     6.0000    -0.1619     3.9833     3.6547     0.3287
 50 H      0.9036     1.0000     0.0964     0.9809     0.9310     0.0500
 51 H      0.9280     1.0000     0.0720     0.9892     0.9328     0.0563
 52 H      0.9143     1.0000     0.0857     0.9891     0.9374     0.0517
 53 H      0.9143     1.0000     0.0857     0.9852     0.9332     0.0520
 54 H      0.9047     1.0000     0.0953     0.9876     0.9361     0.0515
 55 H      0.9118     1.0000     0.0882     0.9835     0.9310     0.0525
 56 H      0.9162     1.0000     0.0838     0.9798     0.9261     0.0537
 57 H      0.8944     1.0000     0.1056     0.9821     0.9336     0.0486
 58 H      0.8982     1.0000     0.1018     0.9810     0.9292     0.0519
 59 H      0.9161     1.0000     0.0839     0.9806     0.9247     0.0558
 60 C      6.0940     6.0000    -0.0940     3.9096     3.5988     0.3108
 61 C      6.1600     6.0000    -0.1600     4.0452     3.7269     0.3184
 62 C      6.1634     6.0000    -0.1634     4.0151     3.7044     0.3107
 63 C      6.1267     6.0000    -0.1267     3.9716     3.6638     0.3078
 64 C      6.2186     6.0000    -0.2186     4.0285     3.7104     0.3181
 65 H      0.9666     1.0000     0.0334     1.0328     0.9791     0.0537
 66 H      0.9259     1.0000     0.0741     0.9875     0.9360     0.0514
 67 H      0.8958     1.0000     0.1042     0.9830     0.9346     0.0484
 68 H      0.9255     1.0000     0.0745     0.9886     0.9355     0.0531
 69 H      0.9245     1.0000     0.0755     0.9899     0.9382     0.0517
 70 H      0.9186     1.0000     0.0814     0.9855     0.9366     0.0489
 71 H      0.9263     1.0000     0.0737     0.9865     0.9344     0.0520
 72 H      0.9234     1.0000     0.0766     0.9931     0.9432     0.0498
 73 H      0.9203     1.0000     0.0797     0.9845     0.9328     0.0517
 74 H      0.9158     1.0000     0.0842     0.9830     0.9327     0.0503
 75 C      6.1727     6.0000    -0.1727     4.0230     3.7055     0.3175
 76 C      6.1983     6.0000    -0.1983     3.9819     3.6548     0.3272
 77 C      6.1628     6.0000    -0.1628     3.9928     3.6685     0.3242
 78 C      6.1879     6.0000    -0.1879     4.0260     3.7093     0.3167
 79 C      6.1001     6.0000    -0.1001     3.9984     3.6853     0.3131
 80 H      0.9034     1.0000     0.0966     0.9823     0.9323     0.0500
 81 H      0.9246     1.0000     0.0754     0.9916     0.9364     0.0552
 82 H      0.9137     1.0000     0.0863     0.9736     0.9209     0.0527
 83 H      0.9137     1.0000     0.0863     0.9865     0.9328     0.0537
 84 H      0.9227     1.0000     0.0773     0.9845     0.9305     0.0540
 85 H      0.9084     1.0000     0.0916     0.9855     0.9345     0.0510
 86 H      0.9135     1.0000     0.0865     0.9891     0.9412     0.0479
 87 H      0.9145     1.0000     0.0855     0.9835     0.9327     0.0508
 88 H      0.9386     1.0000     0.0614     1.0101     0.9585     0.0516
 89 H      0.9205     1.0000     0.0795     0.9884     0.9370     0.0514

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9044 B(  0-C ,  4-C ) :   0.9311 B(  0-C ,  5-H ) :   0.9533 
B(  0-C ,  6-H ) :   0.9462 B(  1-C ,  2-C ) :   0.9219 B(  1-C ,  7-H ) :   0.9460 
B(  1-C ,  8-H ) :   0.9497 B(  2-C ,  3-C ) :   0.9292 B(  2-C ,  9-H ) :   0.9551 
B(  2-C , 10-H ) :   0.9355 B(  3-C ,  4-C ) :   0.9138 B(  3-C , 11-H ) :   0.9506 
B(  3-C , 12-H ) :   0.9470 B(  4-C , 13-H ) :   0.9445 B(  4-C , 14-H ) :   0.9549 
B( 15-C , 16-C ) :   0.9040 B( 15-C , 19-C ) :   0.9004 B( 15-C , 20-H ) :   0.9386 
B( 15-C , 21-H ) :   0.9654 B( 16-C , 17-C ) :   0.9132 B( 16-C , 22-H ) :   0.9588 
B( 16-C , 23-H ) :   0.9460 B( 17-C , 18-C ) :   0.9193 B( 17-C , 24-H ) :   0.9552 
B( 17-C , 25-H ) :   0.9464 B( 18-C , 19-C ) :   0.8934 B( 18-C , 26-H ) :   0.9558 
B( 18-C , 27-H ) :   0.9478 B( 19-C , 28-H ) :   0.9613 B( 19-C , 29-H ) :   0.9394 
B( 30-C , 31-C ) :   0.9051 B( 30-C , 34-C ) :   0.9172 B( 30-C , 35-H ) :   0.9535 
B( 30-C , 36-H ) :   0.9510 B( 31-C , 32-C ) :   0.9284 B( 31-C , 37-H ) :   0.9464 
B( 31-C , 38-H ) :   0.9470 B( 32-C , 33-C ) :   0.9264 B( 32-C , 39-H ) :   0.9510 
B( 32-C , 40-H ) :   0.9363 B( 33-C , 34-C ) :   0.9009 B( 33-C , 41-H ) :   0.9593 
B( 33-C , 42-H ) :   0.9523 B( 34-C , 43-H ) :   0.9541 B( 34-C , 44-H ) :   0.9435 
B( 45-C , 46-C ) :   0.9035 B( 45-C , 49-C ) :   0.9106 B( 45-C , 50-H ) :   0.9567 
B( 45-C , 51-H ) :   0.9471 B( 46-C , 47-C ) :   0.9085 B( 46-C , 52-H ) :   0.9467 
B( 46-C , 53-H ) :   0.9562 B( 47-C , 48-C ) :   0.9029 B( 47-C , 54-H ) :   0.9529 
B( 47-C , 55-H ) :   0.9471 B( 48-C , 49-C ) :   0.9000 B( 48-C , 56-H ) :   0.9508 
B( 48-C , 57-H ) :   0.9496 B( 49-C , 58-H ) :   0.9453 B( 49-C , 59-H ) :   0.9454 
B( 60-C , 61-C ) :   0.9001 B( 60-C , 64-C ) :   0.8812 B( 60-C , 65-H ) :   0.9610 
B( 60-C , 66-H ) :   0.9548 B( 61-C , 62-C ) :   0.9308 B( 61-C , 67-H ) :   0.9442 
B( 61-C , 68-H ) :   0.9531 B( 62-C , 63-C ) :   0.8984 B( 62-C , 69-H ) :   0.9516 
B( 62-C , 70-H ) :   0.9599 B( 63-C , 64-C ) :   0.9127 B( 63-C , 71-H ) :   0.9556 
B( 63-C , 72-H ) :   0.9590 B( 64-C , 73-H ) :   0.9579 B( 64-C , 74-H ) :   0.9551 
B( 75-C , 76-C ) :   0.8990 B( 75-C , 79-C ) :   0.9236 B( 75-C , 80-H ) :   0.9512 
B( 75-C , 81-H ) :   0.9411 B( 76-C , 77-C ) :   0.9015 B( 76-C , 82-H ) :   0.9443 
B( 76-C , 83-H ) :   0.9543 B( 77-C , 78-C ) :   0.9129 B( 77-C , 84-H ) :   0.9491 
B( 77-C , 85-H ) :   0.9492 B( 78-C , 79-C ) :   0.9031 B( 78-C , 86-H ) :   0.9640 
B( 78-C , 87-H ) :   0.9512 B( 79-C , 88-H ) :   0.9582 B( 79-C , 89-H ) :   0.9550 



                *******************************************
                * 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 :   -0.244093
   1 C :   -0.223345
   2 C :   -0.196382
   3 C :   -0.256856
   4 C :   -0.129955
   5 H :    0.104447
   6 H :    0.108877
   7 H :    0.109966
   8 H :    0.112914
   9 H :    0.104415
  10 H :    0.107026
  11 H :    0.107854
  12 H :    0.107161
  13 H :    0.113839
  14 H :    0.070477
  15 C :   -0.247633
  16 C :   -0.181378
  17 C :   -0.254182
  18 C :   -0.173051
  19 C :   -0.250514
  20 H :    0.116404
  21 H :    0.102127
  22 H :    0.103264
  23 H :    0.113340
  24 H :    0.109231
  25 H :    0.120927
  26 H :    0.109611
  27 H :    0.110697
  28 H :    0.102398
  29 H :    0.119293
  30 C :   -0.233570
  31 C :   -0.212736
  32 C :   -0.188793
  33 C :   -0.269831
  34 C :   -0.192094
  35 H :    0.100590
  36 H :    0.113611
  37 H :    0.100792
  38 H :    0.120805
  39 H :    0.108605
  40 H :    0.105977
  41 H :    0.111432
  42 H :    0.120768
  43 H :    0.092412
  44 H :    0.122974
  45 C :   -0.249086
  46 C :   -0.190304
  47 C :   -0.254904
  48 C :   -0.238807
  49 C :   -0.211582
  50 H :    0.121399
  51 H :    0.099664
  52 H :    0.110353
  53 H :    0.110919
  54 H :    0.123509
  55 H :    0.112168
  56 H :    0.111580
  57 H :    0.128127
  58 H :    0.124420
  59 H :    0.106693
  60 C :   -0.163313
  61 C :   -0.204888
  62 C :   -0.216851
  63 C :   -0.182831
  64 C :   -0.258547
  65 H :    0.067183
  66 H :    0.101261
  67 H :    0.123682
  68 H :    0.099304
  69 H :    0.102608
  70 H :    0.107017
  71 H :    0.099781
  72 H :    0.103040
  73 H :    0.106774
  74 H :    0.109809
  75 C :   -0.222139
  76 C :   -0.245983
  77 C :   -0.210484
  78 C :   -0.237890
  79 C :   -0.166139
  80 H :    0.120824
  81 H :    0.100753
  82 H :    0.112063
  83 H :    0.113234
  84 H :    0.103365
  85 H :    0.114856
  86 H :    0.113689
  87 H :    0.109981
  88 H :    0.092046
  89 H :    0.105823
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258463
   1 C :   -0.256804
   2 C :   -0.272946
   3 C :   -0.295761
   4 C :   -0.278110
   5 H :    0.130050
   6 H :    0.133646
   7 H :    0.133728
   8 H :    0.135500
   9 H :    0.132995
  10 H :    0.146014
  11 H :    0.140501
  12 H :    0.136849
  13 H :    0.141299
  14 H :    0.136537
  15 C :   -0.295809
  16 C :   -0.280779
  17 C :   -0.244274
  18 C :   -0.245536
  19 C :   -0.281835
  20 H :    0.136963
  21 H :    0.139583
  22 H :    0.147654
  23 H :    0.137434
  24 H :    0.129724
  25 H :    0.121923
  26 H :    0.131025
  27 H :    0.135541
  28 H :    0.134326
  29 H :    0.133968
  30 C :   -0.269841
  31 C :   -0.254667
  32 C :   -0.261320
  33 C :   -0.274270
  34 C :   -0.256063
  35 H :    0.129719
  36 H :    0.124513
  37 H :    0.132274
  38 H :    0.125926
  39 H :    0.131481
  40 H :    0.145330
  41 H :    0.138908
  42 H :    0.124131
  43 H :    0.136011
  44 H :    0.126029
  45 C :   -0.277810
  46 C :   -0.253720
  47 C :   -0.251179
  48 C :   -0.256898
  49 C :   -0.266838
  50 H :    0.126682
  51 H :    0.135581
  52 H :    0.127551
  53 H :    0.135509
  54 H :    0.124823
  55 H :    0.131510
  56 H :    0.132775
  57 H :    0.117913
  58 H :    0.131241
  59 H :    0.142057
  60 C :   -0.277149
  61 C :   -0.239304
  62 C :   -0.267135
  63 C :   -0.274924
  64 C :   -0.262864
  65 H :    0.130827
  66 H :    0.130892
  67 H :    0.126052
  68 H :    0.141624
  69 H :    0.134670
  70 H :    0.126620
  71 H :    0.136899
  72 H :    0.128649
  73 H :    0.132212
  74 H :    0.126954
  75 C :   -0.264795
  76 C :   -0.273217
  77 C :   -0.254545
  78 C :   -0.252262
  79 C :   -0.252531
  80 H :    0.133830
  81 H :    0.138130
  82 H :    0.128231
  83 H :    0.140756
  84 H :    0.132774
  85 H :    0.126592
  86 H :    0.114064
  87 H :    0.127875
  88 H :    0.123703
  89 H :    0.135072

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773886  s :     2.773886
      pz      :     1.002177  p :     3.017904
      px      :     1.008800
      py      :     1.006927
      dz2     :     0.077764  d :     0.419038
      dxz     :     0.067999
      dyz     :     0.102658
      dx2y2   :     0.075392
      dxy     :     0.095225
      f0      :     0.005952  f :     0.047636
      f+1     :     0.007293
      f-1     :     0.006146
      f+2     :     0.007325
      f-2     :     0.006720
      f+3     :     0.005695
      f-3     :     0.008505
  1 C s       :     2.788151  s :     2.788151
      pz      :     1.002380  p :     3.018203
      px      :     1.010495
      py      :     1.005327
      dz2     :     0.080939  d :     0.405030
      dxz     :     0.109370
      dyz     :     0.048697
      dx2y2   :     0.098955
      dxy     :     0.067069
      f0      :     0.006043  f :     0.045420
      f+1     :     0.007323
      f-1     :     0.005812
      f+2     :     0.006584
      f-2     :     0.005942
      f+3     :     0.005787
      f-3     :     0.007930
  2 C s       :     2.768656  s :     2.768656
      pz      :     1.007807  p :     3.011044
      px      :     0.999396
      py      :     1.003841
      dz2     :     0.092865  d :     0.442195
      dxz     :     0.068476
      dyz     :     0.066922
      dx2y2   :     0.091933
      dxy     :     0.122000
      f0      :     0.006433  f :     0.051051
      f+1     :     0.003427
      f-1     :     0.006735
      f+2     :     0.008385
      f-2     :     0.007458
      f+3     :     0.011082
      f-3     :     0.007531
  3 C s       :     2.750828  s :     2.750828
      pz      :     1.011898  p :     3.012576
      px      :     0.999252
      py      :     1.001425
      dz2     :     0.096027  d :     0.478773
      dxz     :     0.069664
      dyz     :     0.130916
      dx2y2   :     0.105331
      dxy     :     0.076834
      f0      :     0.008408  f :     0.053584
      f+1     :     0.005626
      f-1     :     0.009778
      f+2     :     0.006936
      f-2     :     0.008416
      f+3     :     0.008382
      f-3     :     0.006038
  4 C s       :     2.756544  s :     2.756544
      pz      :     1.006343  p :     3.016218
      px      :     1.012395
      py      :     0.997480
      dz2     :     0.089261  d :     0.452381
      dxz     :     0.110923
      dyz     :     0.077159
      dx2y2   :     0.092505
      dxy     :     0.082533
      f0      :     0.007512  f :     0.052966
      f+1     :     0.008882
      f-1     :     0.006668
      f+2     :     0.005727
      f-2     :     0.010565
      f+3     :     0.008727
      f-3     :     0.004887
  5 H s       :     0.803012  s :     0.803012
      pz      :     0.027306  p :     0.066938
      px      :     0.015309
      py      :     0.024323
  6 H s       :     0.801729  s :     0.801729
      pz      :     0.014393  p :     0.064626
      px      :     0.029286
      py      :     0.020947
  7 H s       :     0.802512  s :     0.802512
      pz      :     0.027650  p :     0.063760
      px      :     0.021832
      py      :     0.014278
  8 H s       :     0.803213  s :     0.803213
      pz      :     0.014801  p :     0.061287
      px      :     0.012726
      py      :     0.033760
  9 H s       :     0.797808  s :     0.797808
      pz      :     0.036965  p :     0.069196
      px      :     0.016142
      py      :     0.016090
 10 H s       :     0.800133  s :     0.800133
      pz      :     0.014081  p :     0.053853
      px      :     0.018340
      py      :     0.021432
 11 H s       :     0.796038  s :     0.796038
      pz      :     0.023569  p :     0.063461
      px      :     0.015560
      py      :     0.024332
 12 H s       :     0.797550  s :     0.797550
      pz      :     0.015234  p :     0.065601
      px      :     0.034628
      py      :     0.015740
 13 H s       :     0.799005  s :     0.799005
      pz      :     0.013835  p :     0.059696
      px      :     0.014557
      py      :     0.031303
 14 H s       :     0.797423  s :     0.797423
      pz      :     0.028024  p :     0.066041
      px      :     0.020387
      py      :     0.017630
 15 C s       :     2.762069  s :     2.762069
      pz      :     1.013689  p :     3.019409
      px      :     0.990396
      py      :     1.015324
      dz2     :     0.117389  d :     0.461562
      dxz     :     0.104736
      dyz     :     0.081256
      dx2y2   :     0.049943
      dxy     :     0.108239
      f0      :     0.011256  f :     0.052769
      f+1     :     0.007551
      f-1     :     0.006822
      f+2     :     0.009907
      f-2     :     0.007688
      f+3     :     0.005106
      f-3     :     0.004439
 16 C s       :     2.768226  s :     2.768226
      pz      :     1.007535  p :     3.017209
      px      :     0.995025
      py      :     1.014649
      dz2     :     0.102477  d :     0.443385
      dxz     :     0.090144
      dyz     :     0.077307
      dx2y2   :     0.076226
      dxy     :     0.097231
      f0      :     0.007038  f :     0.051958
      f+1     :     0.009213
      f-1     :     0.007210
      f+2     :     0.009949
      f-2     :     0.005070
      f+3     :     0.008843
      f-3     :     0.004635
 17 C s       :     2.785800  s :     2.785800
      pz      :     0.981780  p :     3.029138
      px      :     1.006151
      py      :     1.041208
      dz2     :     0.087024  d :     0.387180
      dxz     :     0.101193
      dyz     :     0.053921
      dx2y2   :     0.074732
      dxy     :     0.070311
      f0      :     0.007000  f :     0.042156
      f+1     :     0.007734
      f-1     :     0.006348
      f+2     :     0.004220
      f-2     :     0.005769
      f+3     :     0.004268
      f-3     :     0.006818
 18 C s       :     2.785557  s :     2.785557
      pz      :     0.978240  p :     3.021384
      px      :     1.017638
      py      :     1.025506
      dz2     :     0.086299  d :     0.393920
      dxz     :     0.075436
      dyz     :     0.088923
      dx2y2   :     0.073065
      dxy     :     0.070196
      f0      :     0.007388  f :     0.044675
      f+1     :     0.008454
      f-1     :     0.004868
      f+2     :     0.006615
      f-2     :     0.005263
      f+3     :     0.005945
      f-3     :     0.006144
 19 C s       :     2.773998  s :     2.773998
      pz      :     0.993875  p :     3.024121
      px      :     1.011107
      py      :     1.019139
      dz2     :     0.089425  d :     0.434683
      dxz     :     0.102279
      dyz     :     0.071081
      dx2y2   :     0.096222
      dxy     :     0.075677
      f0      :     0.007012  f :     0.049033
      f+1     :     0.008815
      f-1     :     0.005605
      f+2     :     0.004463
      f-2     :     0.009803
      f+3     :     0.007773
      f-3     :     0.005562
 20 H s       :     0.801756  s :     0.801756
      pz      :     0.013552  p :     0.061281
      px      :     0.019440
      py      :     0.028289
 21 H s       :     0.795524  s :     0.795524
      pz      :     0.015914  p :     0.064894
      px      :     0.024992
      py      :     0.023987
 22 H s       :     0.791094  s :     0.791094
      pz      :     0.013487  p :     0.061252
      px      :     0.019675
      py      :     0.028089
 23 H s       :     0.800851  s :     0.800851
      pz      :     0.029373  p :     0.061714
      px      :     0.012980
      py      :     0.019361
 24 H s       :     0.803319  s :     0.803319
      pz      :     0.015331  p :     0.066957
      px      :     0.015585
      py      :     0.036041
 25 H s       :     0.807159  s :     0.807159
      pz      :     0.022842  p :     0.070917
      px      :     0.026602
      py      :     0.021474
 26 H s       :     0.799763  s :     0.799763
      pz      :     0.021823  p :     0.069212
      px      :     0.016252
      py      :     0.031136
 27 H s       :     0.799000  s :     0.799000
      pz      :     0.015193  p :     0.065460
      px      :     0.028295
      py      :     0.021971
 28 H s       :     0.800292  s :     0.800292
      pz      :     0.028201  p :     0.065382
      px      :     0.018305
      py      :     0.018876
 29 H s       :     0.804959  s :     0.804959
      pz      :     0.015363  p :     0.061073
      px      :     0.013203
      py      :     0.032507
 30 C s       :     2.781478  s :     2.781478
      pz      :     1.012229  p :     3.018353
      px      :     1.013713
      py      :     0.992411
      dz2     :     0.093514  d :     0.425839
      dxz     :     0.047759
      dyz     :     0.107258
      dx2y2   :     0.100028
      dxy     :     0.077280
      f0      :     0.005729  f :     0.044171
      f+1     :     0.005968
      f-1     :     0.007063
      f+2     :     0.006535
      f-2     :     0.005967
      f+3     :     0.007313
      f-3     :     0.005596
 31 C s       :     2.780470  s :     2.780470
      pz      :     1.024530  p :     3.025206
      px      :     0.998760
      py      :     1.001916
      dz2     :     0.055597  d :     0.404540
      dxz     :     0.081592
      dyz     :     0.081413
      dx2y2   :     0.090328
      dxy     :     0.095610
      f0      :     0.004630  f :     0.044451
      f+1     :     0.004944
      f-1     :     0.004026
      f+2     :     0.006724
      f-2     :     0.006154
      f+3     :     0.007418
      f-3     :     0.010556
 32 C s       :     2.780884  s :     2.780884
      pz      :     1.007700  p :     3.015399
      px      :     0.996925
      py      :     1.010774
      dz2     :     0.069050  d :     0.417624
      dxz     :     0.100307
      dyz     :     0.077516
      dx2y2   :     0.098304
      dxy     :     0.072446
      f0      :     0.005520  f :     0.047413
      f+1     :     0.006945
      f-1     :     0.006338
      f+2     :     0.007218
      f-2     :     0.005358
      f+3     :     0.007205
      f-3     :     0.008829
 33 C s       :     2.763204  s :     2.763204
      pz      :     1.012356  p :     3.032568
      px      :     1.009622
      py      :     1.010590
      dz2     :     0.098889  d :     0.429983
      dxz     :     0.053342
      dyz     :     0.082186
      dx2y2   :     0.092849
      dxy     :     0.102717
      f0      :     0.005151  f :     0.048515
      f+1     :     0.004680
      f-1     :     0.008576
      f+2     :     0.006538
      f-2     :     0.008095
      f+3     :     0.006770
      f-3     :     0.008705
 34 C s       :     2.775212  s :     2.775212
      pz      :     1.011390  p :     3.025678
      px      :     1.004471
      py      :     1.009817
      dz2     :     0.087715  d :     0.408735
      dxz     :     0.105100
      dyz     :     0.047743
      dx2y2   :     0.100728
      dxy     :     0.067449
      f0      :     0.006012  f :     0.046437
      f+1     :     0.006781
      f-1     :     0.006435
      f+2     :     0.005160
      f-2     :     0.008961
      f+3     :     0.007197
      f-3     :     0.005891
 35 H s       :     0.804697  s :     0.804697
      pz      :     0.028796  p :     0.065584
      px      :     0.017021
      py      :     0.019767
 36 H s       :     0.807839  s :     0.807839
      pz      :     0.015655  p :     0.067648
      px      :     0.035949
      py      :     0.016044
 37 H s       :     0.800923  s :     0.800923
      pz      :     0.024639  p :     0.066803
      px      :     0.022722
      py      :     0.019443
 38 H s       :     0.805186  s :     0.805186
      pz      :     0.034704  p :     0.068888
      px      :     0.015905
      py      :     0.018280
 39 H s       :     0.799085  s :     0.799085
      pz      :     0.020827  p :     0.069433
      px      :     0.016389
      py      :     0.032218
 40 H s       :     0.798441  s :     0.798441
      pz      :     0.025898  p :     0.056230
      px      :     0.018922
      py      :     0.011409
 41 H s       :     0.796212  s :     0.796212
      pz      :     0.032437  p :     0.064880
      px      :     0.014589
      py      :     0.017854
 42 H s       :     0.803314  s :     0.803314
      pz      :     0.017750  p :     0.072555
      px      :     0.034409
      py      :     0.020396
 43 H s       :     0.800084  s :     0.800084
      pz      :     0.028041  p :     0.063905
      px      :     0.021362
      py      :     0.014503
 44 H s       :     0.804479  s :     0.804479
      pz      :     0.016316  p :     0.069491
      px      :     0.015412
      py      :     0.037763
 45 C s       :     2.778087  s :     2.778087
      pz      :     0.996928  p :     3.031042
      px      :     1.033869
      py      :     1.000244
      dz2     :     0.078592  d :     0.422149
      dxz     :     0.100324
      dyz     :     0.096235
      dx2y2   :     0.064264
      dxy     :     0.082734
      f0      :     0.010099  f :     0.046532
      f+1     :     0.004922
      f-1     :     0.007222
      f+2     :     0.007285
      f-2     :     0.005674
      f+3     :     0.005365
      f-3     :     0.005964
 46 C s       :     2.781962  s :     2.781962
      pz      :     0.991893  p :     3.027407
      px      :     1.031353
      py      :     1.004161
      dz2     :     0.075675  d :     0.400198
      dxz     :     0.077452
      dyz     :     0.100969
      dx2y2   :     0.069804
      dxy     :     0.076298
      f0      :     0.008669  f :     0.044153
      f+1     :     0.004227
      f-1     :     0.007070
      f+2     :     0.005947
      f-2     :     0.006520
      f+3     :     0.006417
      f-3     :     0.005304
 47 C s       :     2.792141  s :     2.792141
      pz      :     0.990562  p :     3.030794
      px      :     1.043643
      py      :     0.996590
      dz2     :     0.099488  d :     0.386647
      dxz     :     0.058838
      dyz     :     0.089196
      dx2y2   :     0.035110
      dxy     :     0.104015
      f0      :     0.005939  f :     0.041596
      f+1     :     0.006804
      f-1     :     0.009119
      f+2     :     0.006159
      f-2     :     0.005198
      f+3     :     0.002913
      f-3     :     0.005464
 48 C s       :     2.784975  s :     2.784975
      pz      :     1.000832  p :     3.037490
      px      :     1.045166
      py      :     0.991492
      dz2     :     0.063093  d :     0.392241
      dxz     :     0.092029
      dyz     :     0.097562
      dx2y2   :     0.077290
      dxy     :     0.062268
      f0      :     0.005618  f :     0.042192
      f+1     :     0.003294
      f-1     :     0.010736
      f+2     :     0.006155
      f-2     :     0.005662
      f+3     :     0.005424
      f-3     :     0.005303
 49 C s       :     2.794889  s :     2.794889
      pz      :     0.996181  p :     3.018807
      px      :     1.026146
      py      :     0.996480
      dz2     :     0.107671  d :     0.409484
      dxz     :     0.065295
      dyz     :     0.104688
      dx2y2   :     0.083103
      dxy     :     0.048726
      f0      :     0.007600  f :     0.043658
      f+1     :     0.007924
      f-1     :     0.008300
      f+2     :     0.005927
      f-2     :     0.006513
      f+3     :     0.005009
      f-3     :     0.002385
 50 H s       :     0.804149  s :     0.804149
      pz      :     0.024681  p :     0.069169
      px      :     0.027984
      py      :     0.016504
 51 H s       :     0.805258  s :     0.805258
      pz      :     0.015733  p :     0.059161
      px      :     0.026389
      py      :     0.017038
 52 H s       :     0.805081  s :     0.805081
      pz      :     0.017866  p :     0.067369
      px      :     0.033109
      py      :     0.016394
 53 H s       :     0.797777  s :     0.797777
      pz      :     0.021530  p :     0.066714
      px      :     0.026654
      py      :     0.018529
 54 H s       :     0.807114  s :     0.807114
      pz      :     0.016143  p :     0.068063
      px      :     0.028422
      py      :     0.023499
 55 H s       :     0.804221  s :     0.804221
      pz      :     0.013854  p :     0.064269
      px      :     0.029628
      py      :     0.020787
 56 H s       :     0.802023  s :     0.802023
      pz      :     0.018123  p :     0.065202
      px      :     0.031082
      py      :     0.015997
 57 H s       :     0.808915  s :     0.808915
      pz      :     0.030372  p :     0.073173
      px      :     0.026511
      py      :     0.016290
 58 H s       :     0.805442  s :     0.805442
      pz      :     0.015109  p :     0.063317
      px      :     0.017265
      py      :     0.030943
 59 H s       :     0.800103  s :     0.800103
      pz      :     0.012151  p :     0.057840
      px      :     0.033243
      py      :     0.012446
 60 C s       :     2.756820  s :     2.756820
      pz      :     1.004042  p :     3.033275
      px      :     1.007046
      py      :     1.022187
      dz2     :     0.105291  d :     0.435331
      dxz     :     0.070431
      dyz     :     0.067362
      dx2y2   :     0.079103
      dxy     :     0.113144
      f0      :     0.003891  f :     0.051722
      f+1     :     0.007650
      f-1     :     0.008792
      f+2     :     0.009006
      f-2     :     0.007079
      f+3     :     0.007948
      f-3     :     0.007356
 61 C s       :     2.777039  s :     2.777039
      pz      :     0.991251  p :     3.021542
      px      :     1.018078
      py      :     1.012212
      dz2     :     0.083219  d :     0.394894
      dxz     :     0.107421
      dyz     :     0.066949
      dx2y2   :     0.093061
      dxy     :     0.044245
      f0      :     0.008143  f :     0.045831
      f+1     :     0.007551
      f-1     :     0.006002
      f+2     :     0.005901
      f-2     :     0.007413
      f+3     :     0.004796
      f-3     :     0.006024
 62 C s       :     2.755381  s :     2.755381
      pz      :     0.985816  p :     3.020866
      px      :     1.010423
      py      :     1.024627
      dz2     :     0.084665  d :     0.439446
      dxz     :     0.074678
      dyz     :     0.109527
      dx2y2   :     0.094806
      dxy     :     0.075770
      f0      :     0.008567  f :     0.051442
      f+1     :     0.007278
      f-1     :     0.006788
      f+2     :     0.004050
      f-2     :     0.009245
      f+3     :     0.005304
      f-3     :     0.010210
 63 C s       :     2.752280  s :     2.752280
      pz      :     0.994703  p :     3.017561
      px      :     1.009895
      py      :     1.012964
      dz2     :     0.094228  d :     0.451724
      dxz     :     0.103839
      dyz     :     0.065462
      dx2y2   :     0.089348
      dxy     :     0.098846
      f0      :     0.007012  f :     0.053359
      f+1     :     0.007748
      f-1     :     0.007360
      f+2     :     0.005822
      f-2     :     0.008839
      f+3     :     0.009830
      f-3     :     0.006748
 64 C s       :     2.761572  s :     2.761572
      pz      :     0.999299  p :     3.015089
      px      :     1.005079
      py      :     1.010711
      dz2     :     0.086888  d :     0.435411
      dxz     :     0.077864
      dyz     :     0.106805
      dx2y2   :     0.103771
      dxy     :     0.060083
      f0      :     0.008136  f :     0.050792
      f+1     :     0.007376
      f-1     :     0.006878
      f+2     :     0.008436
      f-2     :     0.007498
      f+3     :     0.005380
      f-3     :     0.007087
 65 H s       :     0.795395  s :     0.795395
      pz      :     0.016896  p :     0.073777
      px      :     0.028659
      py      :     0.028222
 66 H s       :     0.801246  s :     0.801246
      pz      :     0.033161  p :     0.067862
      px      :     0.015145
      py      :     0.019556
 67 H s       :     0.803665  s :     0.803665
      pz      :     0.023900  p :     0.070283
      px      :     0.030015
      py      :     0.016368
 68 H s       :     0.794178  s :     0.794178
      pz      :     0.016220  p :     0.064198
      px      :     0.014301
      py      :     0.033677
 69 H s       :     0.799999  s :     0.799999
      pz      :     0.015559  p :     0.065331
      px      :     0.032154
      py      :     0.017618
 70 H s       :     0.797933  s :     0.797933
      pz      :     0.030252  p :     0.075447
      px      :     0.021282
      py      :     0.023914
 71 H s       :     0.797666  s :     0.797666
      pz      :     0.014930  p :     0.065435
      px      :     0.020780
      py      :     0.029725
 72 H s       :     0.801709  s :     0.801709
      pz      :     0.031449  p :     0.069642
      px      :     0.021741
      py      :     0.016452
 73 H s       :     0.801459  s :     0.801459
      pz      :     0.023191  p :     0.066329
      px      :     0.014849
      py      :     0.028288
 74 H s       :     0.804299  s :     0.804299
      pz      :     0.016628  p :     0.068747
      px      :     0.034862
      py      :     0.017257
 75 C s       :     2.768853  s :     2.768853
      pz      :     1.009903  p :     3.028812
      px      :     1.017069
      py      :     1.001840
      dz2     :     0.081274  d :     0.418721
      dxz     :     0.097154
      dyz     :     0.091475
      dx2y2   :     0.065464
      dxy     :     0.083354
      f0      :     0.010384  f :     0.048408
      f+1     :     0.005176
      f-1     :     0.008409
      f+2     :     0.007698
      f-2     :     0.004839
      f+3     :     0.004756
      f-3     :     0.007147
 76 C s       :     2.782255  s :     2.782255
      pz      :     1.003320  p :     3.024621
      px      :     1.019391
      py      :     1.001910
      dz2     :     0.100921  d :     0.419766
      dxz     :     0.072516
      dyz     :     0.114779
      dx2y2   :     0.072319
      dxy     :     0.059231
      f0      :     0.007502  f :     0.046575
      f+1     :     0.007553
      f-1     :     0.009217
      f+2     :     0.005889
      f-2     :     0.008213
      f+3     :     0.005185
      f-3     :     0.003016
 77 C s       :     2.787876  s :     2.787876
      pz      :     1.001712  p :     3.017446
      px      :     1.022564
      py      :     0.993171
      dz2     :     0.055373  d :     0.404439
      dxz     :     0.106735
      dyz     :     0.092513
      dx2y2   :     0.085252
      dxy     :     0.064566
      f0      :     0.006673  f :     0.044784
      f+1     :     0.002329
      f-1     :     0.011108
      f+2     :     0.006802
      f-2     :     0.005791
      f+3     :     0.007159
      f-3     :     0.004921
 78 C s       :     2.765824  s :     2.765824
      pz      :     0.996066  p :     3.030987
      px      :     1.036804
      py      :     0.998117
      dz2     :     0.097844  d :     0.409019
      dxz     :     0.069762
      dyz     :     0.098560
      dx2y2   :     0.035525
      dxy     :     0.107329
      f0      :     0.008493  f :     0.046431
      f+1     :     0.005350
      f-1     :     0.008896
      f+2     :     0.008602
      f-2     :     0.006387
      f+3     :     0.003101
      f-3     :     0.005604
 79 C s       :     2.761031  s :     2.761031
      pz      :     1.000039  p :     3.024737
      px      :     1.029909
      py      :     0.994789
      dz2     :     0.084677  d :     0.419350
      dxz     :     0.057901
      dyz     :     0.113872
      dx2y2   :     0.093025
      dxy     :     0.069875
      f0      :     0.007621  f :     0.047412
      f+1     :     0.006334
      f-1     :     0.007363
      f+2     :     0.004774
      f-2     :     0.009030
      f+3     :     0.007072
      f-3     :     0.005218
 80 H s       :     0.798989  s :     0.798989
      pz      :     0.022241  p :     0.067181
      px      :     0.029754
      py      :     0.015186
 81 H s       :     0.799311  s :     0.799311
      pz      :     0.015459  p :     0.062559
      px      :     0.025878
      py      :     0.021222
 82 H s       :     0.806045  s :     0.806045
      pz      :     0.018576  p :     0.065724
      px      :     0.020155
      py      :     0.026993
 83 H s       :     0.797468  s :     0.797468
      pz      :     0.012966  p :     0.061776
      px      :     0.034418
      py      :     0.014392
 84 H s       :     0.804772  s :     0.804772
      pz      :     0.020424  p :     0.062453
      px      :     0.028116
      py      :     0.013914
 85 H s       :     0.806552  s :     0.806552
      pz      :     0.021687  p :     0.066856
      px      :     0.029870
      py      :     0.015300
 86 H s       :     0.808340  s :     0.808340
      pz      :     0.021877  p :     0.077596
      px      :     0.031309
      py      :     0.024410
 87 H s       :     0.804939  s :     0.804939
      pz      :     0.015310  p :     0.067186
      px      :     0.028338
      py      :     0.023538
 88 H s       :     0.801574  s :     0.801574
      pz      :     0.018780  p :     0.074723
      px      :     0.038759
      py      :     0.017184
 89 H s       :     0.797276  s :     0.797276
      pz      :     0.026354  p :     0.067652
      px      :     0.020616
      py      :     0.020683


                      *****************************
                      * 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      6.2441     6.0000    -0.2441     4.0298     3.7120     0.3178
  1 C      6.2233     6.0000    -0.2233     3.9937     3.6698     0.3239
  2 C      6.1964     6.0000    -0.1964     4.0162     3.7038     0.3124
  3 C      6.2569     6.0000    -0.2569     4.0156     3.7028     0.3128
  4 C      6.1300     6.0000    -0.1300     4.0143     3.7090     0.3053
  5 H      0.8956     1.0000     0.1044     0.9769     0.9255     0.0515
  6 H      0.8911     1.0000     0.1089     0.9778     0.9266     0.0512
  7 H      0.8900     1.0000     0.1100     0.9835     0.9325     0.0510
  8 H      0.8871     1.0000     0.1129     0.9787     0.9262     0.0525
  9 H      0.8956     1.0000     0.1044     0.9900     0.9402     0.0498
 10 H      0.8930     1.0000     0.1070     0.9773     0.9225     0.0548
 11 H      0.8921     1.0000     0.1079     0.9753     0.9236     0.0517
 12 H      0.8928     1.0000     0.1072     0.9742     0.9224     0.0518
 13 H      0.8862     1.0000     0.1138     0.9773     0.9259     0.0514
 14 H      0.9295     1.0000     0.0705     1.0048     0.9510     0.0539
 15 C      6.2476     6.0000    -0.2476     3.9764     3.6628     0.3136
 16 C      6.1814     6.0000    -0.1814     3.9805     3.6719     0.3086
 17 C      6.2542     6.0000    -0.2542     4.0224     3.7022     0.3202
 18 C      6.1731     6.0000    -0.1731     3.9808     3.6678     0.3131
 19 C      6.2505     6.0000    -0.2505     3.9603     3.6413     0.3191
 20 H      0.8836     1.0000     0.1164     0.9769     0.9244     0.0525
 21 H      0.8979     1.0000     0.1021     0.9728     0.9204     0.0525
 22 H      0.8967     1.0000     0.1033     0.9743     0.9213     0.0530
 23 H      0.8867     1.0000     0.1133     0.9785     0.9276     0.0509
 24 H      0.8908     1.0000     0.1092     0.9755     0.9243     0.0512
 25 H      0.8791     1.0000     0.1209     0.9783     0.9294     0.0489
 26 H      0.8904     1.0000     0.1096     0.9804     0.9311     0.0493
 27 H      0.8893     1.0000     0.1107     0.9829     0.9322     0.0507
 28 H      0.8976     1.0000     0.1024     0.9768     0.9243     0.0525
 29 H      0.8807     1.0000     0.1193     0.9736     0.9216     0.0520
 30 C      6.2336     6.0000    -0.2336     3.9878     3.6663     0.3215
 31 C      6.2127     6.0000    -0.2127     4.0130     3.6990     0.3140
 32 C      6.1888     6.0000    -0.1888     4.0140     3.6984     0.3156
 33 C      6.2698     6.0000    -0.2698     4.0181     3.7037     0.3144
 34 C      6.1921     6.0000    -0.1921     3.9958     3.6819     0.3138
 35 H      0.8994     1.0000     0.1006     0.9753     0.9230     0.0522
 36 H      0.8864     1.0000     0.1136     0.9737     0.9230     0.0507
 37 H      0.8992     1.0000     0.1008     0.9800     0.9289     0.0510
 38 H      0.8792     1.0000     0.1208     0.9792     0.9306     0.0486
 39 H      0.8914     1.0000     0.1086     0.9791     0.9301     0.0489
 40 H      0.8940     1.0000     0.1060     0.9782     0.9248     0.0534
 41 H      0.8886     1.0000     0.1114     0.9696     0.9180     0.0516
 42 H      0.8792     1.0000     0.1208     0.9776     0.9300     0.0476
 43 H      0.9076     1.0000     0.0924     0.9814     0.9293     0.0521
 44 H      0.8770     1.0000     0.1230     0.9764     0.9289     0.0475
 45 C      6.2491     6.0000    -0.2491     4.0046     3.6849     0.3197
 46 C      6.1903     6.0000    -0.1903     3.9716     3.6561     0.3156
 47 C      6.2549     6.0000    -0.2549     4.0070     3.6836     0.3235
 48 C      6.2388     6.0000    -0.2388     3.9815     3.6616     0.3200
 49 C      6.2116     6.0000    -0.2116     3.9714     3.6471     0.3243
 50 H      0.8786     1.0000     0.1214     0.9720     0.9231     0.0489
 51 H      0.9003     1.0000     0.0997     0.9816     0.9265     0.0551
 52 H      0.8896     1.0000     0.1104     0.9838     0.9332     0.0506
 53 H      0.8891     1.0000     0.1109     0.9758     0.9249     0.0509
 54 H      0.8765     1.0000     0.1235     0.9790     0.9287     0.0503
 55 H      0.8878     1.0000     0.1122     0.9745     0.9230     0.0515
 56 H      0.8884     1.0000     0.1116     0.9733     0.9209     0.0524
 57 H      0.8719     1.0000     0.1281     0.9751     0.9277     0.0475
 58 H      0.8756     1.0000     0.1244     0.9738     0.9230     0.0508
 59 H      0.8933     1.0000     0.1067     0.9724     0.9175     0.0549
 60 C      6.1633     6.0000    -0.1633     3.9129     3.6061     0.3068
 61 C      6.2049     6.0000    -0.2049     4.0195     3.7051     0.3144
 62 C      6.2169     6.0000    -0.2169     3.9954     3.6885     0.3069
 63 C      6.1828     6.0000    -0.1828     3.9507     3.6468     0.3039
 64 C      6.2585     6.0000    -0.2585     3.9906     3.6765     0.3141
 65 H      0.9328     1.0000     0.0672     1.0198     0.9675     0.0523
 66 H      0.8987     1.0000     0.1013     0.9820     0.9318     0.0502
 67 H      0.8763     1.0000     0.1237     0.9787     0.9312     0.0475
 68 H      0.9007     1.0000     0.0993     0.9805     0.9285     0.0520
 69 H      0.8974     1.0000     0.1026     0.9809     0.9303     0.0506
 70 H      0.8930     1.0000     0.1070     0.9784     0.9305     0.0479
 71 H      0.9002     1.0000     0.0998     0.9785     0.9275     0.0510
 72 H      0.8970     1.0000     0.1030     0.9853     0.9366     0.0487
 73 H      0.8932     1.0000     0.1068     0.9767     0.9262     0.0505
 74 H      0.8902     1.0000     0.1098     0.9772     0.9280     0.0492
 75 C      6.2221     6.0000    -0.2221     4.0042     3.6910     0.3132
 76 C      6.2460     6.0000    -0.2460     3.9718     3.6493     0.3226
 77 C      6.2105     6.0000    -0.2105     3.9618     3.6416     0.3202
 78 C      6.2379     6.0000    -0.2379     3.9973     3.6844     0.3129
 79 C      6.1661     6.0000    -0.1661     3.9814     3.6721     0.3092
 80 H      0.8792     1.0000     0.1208     0.9745     0.9255     0.0490
 81 H      0.8992     1.0000     0.1008     0.9880     0.9341     0.0539
 82 H      0.8879     1.0000     0.1121     0.9686     0.9171     0.0515
 83 H      0.8868     1.0000     0.1132     0.9765     0.9240     0.0525
 84 H      0.8966     1.0000     0.1034     0.9786     0.9258     0.0528
 85 H      0.8851     1.0000     0.1149     0.9788     0.9289     0.0499
 86 H      0.8863     1.0000     0.1137     0.9815     0.9348     0.0467
 87 H      0.8900     1.0000     0.1100     0.9760     0.9262     0.0498
 88 H      0.9080     1.0000     0.0920     1.0050     0.9547     0.0503
 89 H      0.8942     1.0000     0.1058     0.9785     0.9282     0.0503

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9136 B(  0-C ,  4-C ) :   0.9434 B(  0-C ,  5-H ) :   0.9399 
B(  0-C ,  6-H ) :   0.9323 B(  1-C ,  2-C ) :   0.9349 B(  1-C ,  7-H ) :   0.9310 
B(  1-C ,  8-H ) :   0.9349 B(  2-C ,  3-C ) :   0.9360 B(  2-C ,  9-H ) :   0.9412 
B(  2-C , 10-H ) :   0.9199 B(  3-C ,  4-C ) :   0.9320 B(  3-C , 11-H ) :   0.9331 
B(  3-C , 12-H ) :   0.9293 B(  4-C , 13-H ) :   0.9257 B(  4-C , 14-H ) :   0.9423 
B( 15-C , 16-C ) :   0.9165 B( 15-C , 19-C ) :   0.9047 B( 15-C , 20-H ) :   0.9227 
B( 15-C , 21-H ) :   0.9549 B( 16-C , 17-C ) :   0.9238 B( 16-C , 22-H ) :   0.9447 
B( 16-C , 23-H ) :   0.9317 B( 17-C , 18-C ) :   0.9233 B( 17-C , 24-H ) :   0.9417 
B( 17-C , 25-H ) :   0.9340 B( 18-C , 19-C ) :   0.9058 B( 18-C , 26-H ) :   0.9472 
B( 18-C , 27-H ) :   0.9347 B( 19-C , 28-H ) :   0.9475 B( 19-C , 29-H ) :   0.9261 
B( 30-C , 31-C ) :   0.9151 B( 30-C , 34-C ) :   0.9251 B( 30-C , 35-H ) :   0.9367 
B( 30-C , 36-H ) :   0.9352 B( 31-C , 32-C ) :   0.9362 B( 31-C , 37-H ) :   0.9352 
B( 31-C , 38-H ) :   0.9342 B( 32-C , 33-C ) :   0.9362 B( 32-C , 39-H ) :   0.9391 
B( 32-C , 40-H ) :   0.9212 B( 33-C , 34-C ) :   0.9131 B( 33-C , 41-H ) :   0.9452 
B( 33-C , 42-H ) :   0.9412 B( 34-C , 43-H ) :   0.9397 B( 34-C , 44-H ) :   0.9331 
B( 45-C , 46-C ) :   0.9119 B( 45-C , 49-C ) :   0.9204 B( 45-C , 50-H ) :   0.9445 
B( 45-C , 51-H ) :   0.9296 B( 46-C , 47-C ) :   0.9174 B( 46-C , 52-H ) :   0.9359 
B( 46-C , 53-H ) :   0.9428 B( 47-C , 48-C ) :   0.9085 B( 47-C , 54-H ) :   0.9401 
B( 47-C , 55-H ) :   0.9347 B( 48-C , 49-C ) :   0.9103 B( 48-C , 56-H ) :   0.9394 
B( 48-C , 57-H ) :   0.9368 B( 49-C , 58-H ) :   0.9320 B( 49-C , 59-H ) :   0.9300 
B( 60-C , 61-C ) :   0.9121 B( 60-C , 64-C ) :   0.8899 B( 60-C , 65-H ) :   0.9482 
B( 60-C , 66-H ) :   0.9446 B( 61-C , 62-C ) :   0.9319 B( 61-C , 67-H ) :   0.9358 
B( 61-C , 68-H ) :   0.9378 B( 62-C , 63-C ) :   0.9085 B( 62-C , 69-H ) :   0.9377 
B( 62-C , 70-H ) :   0.9493 B( 63-C , 64-C ) :   0.9141 B( 63-C , 71-H ) :   0.9414 
B( 63-C , 72-H ) :   0.9469 B( 64-C , 73-H ) :   0.9431 B( 64-C , 74-H ) :   0.9441 
B( 75-C , 76-C ) :   0.9107 B( 75-C , 79-C ) :   0.9285 B( 75-C , 80-H ) :   0.9392 
B( 75-C , 81-H ) :   0.9271 B( 76-C , 77-C ) :   0.9064 B( 76-C , 82-H ) :   0.9327 
B( 76-C , 83-H ) :   0.9397 B( 77-C , 78-C ) :   0.9128 B( 77-C , 84-H ) :   0.9368 
B( 77-C , 85-H ) :   0.9368 B( 78-C , 79-C ) :   0.9094 B( 78-C , 86-H ) :   0.9535 
B( 78-C , 87-H ) :   0.9378 B( 79-C , 88-H ) :   0.9487 B( 79-C , 89-H ) :   0.9399 



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

Total time                : 1734.345 sec
Integral trafo            :   17.768 sec (  1.0%)
FC preparation            :   39.535 sec (  2.3%)
I/O of integrals          :    0.560 sec (  0.0%)
K(i,j) Operators          :  100.317 sec (  5.8%)
T(i,j) pair energies      :    8.302 sec (  0.5%)
V-calculation             :    0.134 sec (  0.0%)
V**(-1/2)                 :    0.893 sec (  0.1%)
Gamma(ia|P)               :   92.165 sec (  5.3%)
Gamma-Trafo               :    6.656 sec (  0.4%)
D(virtual)                :    2.751 sec (  0.2%)
D(internal)               :  262.186 sec ( 15.1%)
W(virtual)                :    5.502 sec (  0.3%)
W(internal)               :  554.813 sec ( 32.0%)
L(virtual)                :   80.033 sec (  4.6%)
L(internal)               :    3.206 sec (  0.2%)
G(D)                      :   21.099 sec (  1.2%)
G(Z)                      :   22.019 sec (  1.3%)
Z-Vector Solution         :   54.613 sec (  3.1%)
3-Index Derivative        :  116.542 sec (  6.7%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   22.636 sec (  1.3%)
Separable Gradient (COSX) :  167.236 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.285278587 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01824136  -0.00632455  -0.00727532
  1:   0.02286587  -0.00857231   0.01696656
  2:  -0.00219394  -0.04423617   0.00860299
  3:  -0.04482309   0.02679743  -0.02034169
  4:  -0.00269983   0.02408372   0.02275927
  5:   0.00832163  -0.00052998   0.00716193
  6:   0.00262585  -0.01063481  -0.00418142
  7:  -0.00848468  -0.00138863   0.00642045
  8:  -0.00199671   0.01546305  -0.01278572
  9:  -0.01159955  -0.00777670  -0.01687967
 10:   0.01581292   0.03231404  -0.01409169
 11:   0.01286532  -0.00362657   0.00250365
 12:  -0.00357542   0.00330813   0.01184019
 13:  -0.00090738  -0.01686519  -0.00523504
 14:  -0.00459067  -0.00241273   0.00503392
 15:   0.04845503  -0.03335815   0.02652231
 16:  -0.00885779   0.02631096  -0.03713321
 17:   0.00404248   0.01667219   0.03717707
 18:  -0.00453927  -0.02258260  -0.03417730
 19:   0.01220057  -0.01309879   0.02418880
 20:  -0.01507458   0.00536425   0.00175274
 21:   0.00149869  -0.00305188   0.01081560
 22:  -0.01828796  -0.00714784  -0.01829322
 23:   0.00130896   0.00678607   0.01003124
 24:   0.00568744   0.00680044   0.00128212
 25:  -0.00862885  -0.02266266  -0.00382231
 26:  -0.01368390   0.01337867   0.00278189
 27:  -0.00726933   0.01543562  -0.00045679
 28:   0.00442124  -0.00100673  -0.00076108
 29:  -0.00107252   0.01190563  -0.01988580
 30:  -0.00128920  -0.01365916  -0.01047293
 31:   0.00800021  -0.04295251   0.01308893
 32:   0.01128680  -0.00805330  -0.04442536
 33:   0.01204193   0.01133305   0.02891910
 34:   0.01858031   0.03540064  -0.00723235
 35:  -0.01165413   0.00715885  -0.00317187
 36:   0.01023481   0.01059944   0.00650167
 37:  -0.00160861   0.00725849   0.00650262
 38:  -0.00567092   0.00764786  -0.01148968
 39:  -0.02046840   0.01537554   0.00005150
 40:   0.01540840   0.01349076   0.02709598
 41:   0.00104124  -0.00350239   0.00261939
 42:  -0.02395029  -0.01893641  -0.00849717
 43:  -0.00321873  -0.00760016  -0.00088930
 44:  -0.00861592  -0.01408811   0.00233406
 45:  -0.04513814  -0.01499432   0.00002639
 46:   0.01691751   0.00945455  -0.00855225
 47:   0.01469071  -0.01783809   0.00985656
 48:  -0.04309206  -0.00764365   0.03508535
 49:   0.04819056  -0.00569053  -0.01415900
 50:   0.01705717   0.00394037   0.00336597
 51:   0.00876143   0.01185162  -0.02079254
 52:  -0.00493499  -0.00111870   0.00391845
 53:  -0.00346802   0.01262350   0.00277234
 54:  -0.00952418  -0.00348930  -0.00411707
 55:  -0.00151769  -0.00777872   0.00310383
 56:  -0.00243101   0.01061404   0.00220740
 57:   0.02577112  -0.00130840  -0.01432040
 58:   0.00127717   0.01034566   0.00704138
 59:  -0.02511846   0.00141040  -0.00636650
 60:  -0.00095615   0.00962612  -0.00122843
 61:   0.03912246  -0.01519217   0.03204125
 62:  -0.04068921  -0.00146993  -0.03462076
 63:   0.00601422   0.03709151  -0.02216512
 64:  -0.00785895   0.02420879   0.00544153
 65:   0.00706455  -0.02648017  -0.00925105
 66:  -0.00941018  -0.01020564  -0.01307340
 67:  -0.02112586   0.00150218  -0.00048625
 68:  -0.01320307   0.00013733  -0.01337069
 69:  -0.00319452   0.00082683   0.00446056
 70:   0.00378338  -0.04295739   0.02619078
 71:   0.00552835   0.01037555  -0.00359107
 72:   0.01491245   0.00618235   0.01757963
 73:   0.00413678   0.01057189   0.00335664
 74:   0.01472860  -0.00167757   0.00899893
 75:   0.02056010   0.00621474   0.00662564
 76:  -0.01853022  -0.00136325   0.03619622
 77:   0.02168472   0.00156030  -0.00837660
 78:  -0.04381030   0.04256442  -0.01161976
 79:  -0.03608371  -0.01998854   0.00126991
 80:  -0.00370250  -0.00423253  -0.01020135
 81:  -0.00922503  -0.00182680   0.00559530
 82:  -0.00109888   0.00339984  -0.00591472
 83:   0.01615305   0.00389605  -0.01270678
 84:  -0.01367901   0.00217480  -0.00174602
 85:   0.00109274  -0.00462119   0.00591071
 86:   0.04299767  -0.02815503   0.01549671
 87:  -0.01006717  -0.00161614  -0.00090653
 88:   0.03726529   0.00719483  -0.00903001
 89:  -0.00024569  -0.00686981  -0.01152089

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.276302
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.285278587389
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.250582, 42.205449 24.114452)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.94012       0.27854       0.86077
Nuclear contribution   :     -1.01221      -0.28117      -0.84351
                        -----------------------------------------
Total Dipole Moment    :     -0.07209      -0.00263       0.01726
                        -----------------------------------------
Magnitude (a.u.)       :      0.07417
Magnitude (Debye)      :      0.18854



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002807     0.002261     0.001410 
Rotational constants in MHz :    84.150692    67.791726    42.282094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.039496     0.053106    -0.033490 
x,y,z [Debye]:     0.100392     0.134984    -0.085125 

 

                         *** 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  = (36.250582, 42.205449 24.114452)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.93909       0.27843       0.85984
Nuclear contribution   :     -1.01221      -0.28117      -0.84351
                        -----------------------------------------
Total Dipole Moment    :     -0.07312      -0.00274       0.01633
                        -----------------------------------------
Magnitude (a.u.)       :      0.07497
Magnitude (Debye)      :      0.19056



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002807     0.002261     0.001410 
Rotational constants in MHz :    84.150692    67.791726    42.282094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.040505     0.052871    -0.034420 
x,y,z [Debye]:     0.102957     0.134386    -0.087489 

 

                           *** 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  = (36.250582, 42.205449 24.114452)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.93048       0.28090       0.84882
Nuclear contribution   :     -1.01221      -0.28117      -0.84351
                        -----------------------------------------
Total Dipole Moment    :     -0.08173      -0.00027       0.00531
                        -----------------------------------------
Magnitude (a.u.)       :      0.08190
Magnitude (Debye)      :      0.20817



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002807     0.002261     0.001410 
Rotational constants in MHz :    84.150692    67.791726    42.282094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.052413     0.048135    -0.040541 
x,y,z [Debye]:     0.133222     0.122351    -0.103048 

 

Timings for individual modules:

Sum of individual times         ...     1979.745 sec (=  32.996 min)
GTO integral calculation        ...        5.433 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      236.353 sec (=   3.939 min)  11.9 %
MP2 module                      ...     1737.959 sec (=  28.966 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 5 seconds 887 msec
